FMO DATABASE

FMODB ID: 2MGJR

Calculation Name: 2WEF-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine monophosphate | phosphate ion | magnesium ion

Ligand 3-letter code: AMP | PO4 | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2WEF

Chain ID: A

ChEMBL ID:

UniProt ID: O95861

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	303
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4367609.768475
FMO2-HF: Nuclear repulsion	4251877.48239
FMO2-HF: Total energy	-115732.286086
FMO2-MP2: Total energy	-116068.896504

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:6:THR)

Summations of interaction energy for fragment #1(A:6:THR)

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.
-99.596	-96.601	18.27	-8.546	-12.716	-0.046

Interaction energy analysis for fragmet #1(A:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.892

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	8	LEU	0	0.061	0.040	3.328	3.937	5.557	0.020	-0.646	-0.994	-0.001
4	A	9	MET	0	0.015	0.009	2.474	2.492	4.755	0.927	-1.084	-2.106	0.007
5	A	10	ARG	1	0.917	0.969	4.205	37.649	37.966	0.000	-0.072	-0.244	0.000
91	A	96	LEU	0	-0.025	-0.017	4.176	-4.605	-4.501	-0.001	-0.021	-0.081	0.000
95	A	100	CYS	0	0.008	0.016	2.166	-7.216	-11.344	13.803	-4.613	-5.063	-0.023
96	A	101	PRO	0	0.022	0.022	3.950	1.314	1.611	-0.001	-0.087	-0.209	0.000
97	A	102	SER	0	0.036	0.015	5.193	-3.975	-3.925	-0.001	-0.002	-0.046	0.000
100	A	105	SER	0	-0.123	-0.078	2.178	-7.482	-6.951	2.589	-1.552	-1.568	-0.005
101	A	106	ALA	0	0.016	-0.007	2.795	-13.059	-11.167	0.935	-0.458	-2.369	-0.024
102	A	107	ILE	0	-0.026	0.017	4.622	3.794	3.843	-0.001	-0.011	-0.036	0.000
6	A	11	LEU	0	0.022	0.027	5.835	5.804	5.804	0.000	0.000	0.000	0.000
7	A	12	VAL	0	0.005	-0.007	7.567	3.680	3.680	0.000	0.000	0.000	0.000
8	A	13	ALA	0	0.029	0.013	8.186	3.015	3.015	0.000	0.000	0.000	0.000
9	A	14	SER	0	0.003	-0.014	9.760	3.125	3.125	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.021	0.008	11.798	2.097	2.097	0.000	0.000	0.000	0.000
11	A	16	TYR	0	-0.010	-0.005	13.056	1.741	1.741	0.000	0.000	0.000	0.000
12	A	17	SER	0	0.028	0.010	14.573	0.848	0.848	0.000	0.000	0.000	0.000
13	A	18	ILE	0	0.012	0.018	14.626	1.116	1.116	0.000	0.000	0.000	0.000
14	A	19	ALA	0	0.021	0.012	17.459	1.059	1.059	0.000	0.000	0.000	0.000
15	A	20	GLN	0	-0.033	-0.021	18.457	0.300	0.300	0.000	0.000	0.000	0.000
16	A	21	LYS	1	0.844	0.936	20.433	13.799	13.799	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.043	0.021	21.842	0.707	0.707	0.000	0.000	0.000	0.000
18	A	23	GLY	0	0.019	0.007	23.333	0.636	0.636	0.000	0.000	0.000	0.000
19	A	24	MET	0	-0.076	-0.045	23.016	0.741	0.741	0.000	0.000	0.000	0.000
20	A	25	ILE	0	0.011	0.021	25.200	0.550	0.550	0.000	0.000	0.000	0.000
21	A	26	VAL	0	0.019	0.007	27.300	0.486	0.486	0.000	0.000	0.000	0.000
22	A	27	ARG	1	0.845	0.927	26.199	11.724	11.724	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.858	0.925	29.064	10.857	10.857	0.000	0.000	0.000	0.000
24	A	29	VAL	0	-0.015	-0.010	32.403	0.317	0.317	0.000	0.000	0.000	0.000
25	A	30	ILE	0	-0.018	0.003	34.399	0.270	0.270	0.000	0.000	0.000	0.000
26	A	31	ALA	0	-0.040	-0.022	35.465	0.274	0.274	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.920	-0.973	35.403	-8.855	-8.855	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.033	-0.002	38.629	0.203	0.203	0.000	0.000	0.000	0.000
29	A	34	ASP	-1	-0.924	-0.958	40.163	-7.828	-7.828	0.000	0.000	0.000	0.000
30	A	35	LEU	0	0.032	0.003	36.903	-0.243	-0.243	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.018	0.012	37.275	-0.222	-0.222	0.000	0.000	0.000	0.000
32	A	37	ILE	0	-0.037	-0.020	38.299	-0.198	-0.198	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.009	0.003	37.832	0.226	0.226	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.900	-0.965	38.444	-7.467	-7.467	0.000	0.000	0.000	0.000
35	A	40	LYS	1	0.776	0.884	31.996	9.814	9.814	0.000	0.000	0.000	0.000
36	A	41	THR	0	-0.087	-0.080	37.839	0.238	0.238	0.000	0.000	0.000	0.000
37	A	42	CYS	0	-0.046	-0.012	40.166	0.227	0.227	0.000	0.000	0.000	0.000
38	A	43	ALA	0	0.080	0.050	40.529	-0.201	-0.201	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.083	-0.067	39.141	-0.076	-0.076	0.000	0.000	0.000	0.000
40	A	45	ASP	-1	-0.825	-0.873	35.147	-9.084	-9.084	0.000	0.000	0.000	0.000
41	A	46	LEU	0	0.002	0.008	35.848	0.147	0.147	0.000	0.000	0.000	0.000
42	A	47	GLN	0	0.029	0.016	32.555	-0.126	-0.126	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.033	-0.054	33.167	0.289	0.289	0.000	0.000	0.000	0.000
44	A	49	LYS	1	0.918	0.954	33.416	8.634	8.634	0.000	0.000	0.000	0.000
45	A	50	ALA	0	0.023	0.014	30.539	-0.271	-0.271	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.735	-0.832	28.801	-10.466	-10.466	0.000	0.000	0.000	0.000
47	A	52	ARG	1	0.862	0.918	28.199	8.677	8.677	0.000	0.000	0.000	0.000
48	A	53	LEU	0	0.024	0.011	28.419	-0.368	-0.368	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.029	0.020	25.183	-0.516	-0.516	0.000	0.000	0.000	0.000
50	A	55	GLN	0	0.006	-0.011	23.933	-0.795	-0.795	0.000	0.000	0.000	0.000
51	A	56	MET	0	0.018	0.017	23.725	-0.572	-0.572	0.000	0.000	0.000	0.000
52	A	57	SER	0	-0.012	-0.002	22.775	-0.619	-0.619	0.000	0.000	0.000	0.000
53	A	58	ILE	0	-0.001	-0.008	18.405	-0.890	-0.890	0.000	0.000	0.000	0.000
54	A	59	CYS	0	-0.031	-0.020	18.968	-1.066	-1.066	0.000	0.000	0.000	0.000
55	A	60	SER	0	0.022	0.002	19.507	-0.570	-0.570	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.026	-0.024	17.440	-0.325	-0.325	0.000	0.000	0.000	0.000
57	A	62	LEU	0	-0.038	-0.021	13.625	-1.459	-1.459	0.000	0.000	0.000	0.000
58	A	63	ALA	0	0.030	0.012	14.928	-1.212	-1.212	0.000	0.000	0.000	0.000
59	A	64	ARG	1	0.855	0.921	16.974	14.758	14.758	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.784	0.898	11.700	23.224	23.224	0.000	0.000	0.000	0.000
61	A	66	PHE	0	-0.073	-0.032	8.043	-3.346	-3.346	0.000	0.000	0.000	0.000
62	A	67	PRO	0	0.028	0.014	12.773	1.032	1.032	0.000	0.000	0.000	0.000
63	A	68	LYS	1	0.799	0.891	11.819	24.758	24.758	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.056	-0.003	11.342	-0.070	-0.070	0.000	0.000	0.000	0.000
65	A	70	THR	0	0.003	0.005	14.348	1.707	1.707	0.000	0.000	0.000	0.000
66	A	71	ILE	0	-0.028	-0.021	16.118	-0.836	-0.836	0.000	0.000	0.000	0.000
67	A	72	ILE	0	-0.017	0.000	18.399	0.734	0.734	0.000	0.000	0.000	0.000
68	A	73	GLY	0	0.018	0.010	21.397	-0.444	-0.444	0.000	0.000	0.000	0.000
69	A	74	GLU	-1	-0.857	-0.922	23.690	-10.427	-10.427	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.827	-0.901	26.864	-9.757	-9.757	0.000	0.000	0.000	0.000
71	A	76	ASP	-1	-0.925	-0.949	28.682	-10.225	-10.225	0.000	0.000	0.000	0.000
72	A	77	LEU	0	-0.035	-0.026	28.515	0.299	0.299	0.000	0.000	0.000	0.000
73	A	78	PRO	0	0.003	0.010	30.749	-0.164	-0.164	0.000	0.000	0.000	0.000
74	A	79	SER	0	-0.013	-0.015	29.907	-0.393	-0.393	0.000	0.000	0.000	0.000
75	A	80	GLU	-1	-0.982	-0.983	30.821	-9.303	-9.303	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.995	-0.995	30.117	-10.630	-10.630	0.000	0.000	0.000	0.000
77	A	82	VAL	0	-0.013	-0.012	25.300	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	83	ASP	-1	-0.781	-0.887	27.746	-10.910	-10.910	0.000	0.000	0.000	0.000
79	A	84	GLN	0	0.014	-0.008	24.628	-0.959	-0.959	0.000	0.000	0.000	0.000
80	A	85	GLU	-1	-0.829	-0.893	25.137	-11.996	-11.996	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.001	-0.001	25.370	-0.388	-0.388	0.000	0.000	0.000	0.000
82	A	87	ILE	0	-0.047	-0.005	19.779	-0.617	-0.617	0.000	0.000	0.000	0.000
83	A	88	GLU	-1	-0.857	-0.924	17.510	-15.722	-15.722	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.906	-0.967	15.335	-20.484	-20.484	0.000	0.000	0.000	0.000
85	A	90	SER	0	-0.038	-0.014	14.661	-1.477	-1.477	0.000	0.000	0.000	0.000
86	A	91	GLN	0	-0.026	-0.044	8.495	-1.206	-1.206	0.000	0.000	0.000	0.000
87	A	92	TRP	0	-0.012	0.001	12.300	0.350	0.350	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.787	-0.908	9.654	-31.938	-31.938	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.877	-0.916	10.153	-22.053	-22.053	0.000	0.000	0.000	0.000
90	A	95	ILE	0	-0.036	-0.013	8.019	-0.205	-0.205	0.000	0.000	0.000	0.000
92	A	97	LYS	1	0.798	0.892	6.273	18.044	18.044	0.000	0.000	0.000	0.000
93	A	98	GLN	0	-0.024	0.001	8.131	1.775	1.775	0.000	0.000	0.000	0.000
94	A	99	PRO	0	-0.008	0.007	6.315	-5.516	-5.516	0.000	0.000	0.000	0.000
98	A	103	GLN	0	0.005	0.016	6.234	-1.180	-1.180	0.000	0.000	0.000	0.000
99	A	104	TYR	0	0.058	0.007	5.113	1.241	1.241	0.000	0.000	0.000	0.000
103	A	108	LYS	1	0.930	0.969	5.355	19.133	19.133	0.000	0.000	0.000	0.000
104	A	109	GLU	-1	-0.828	-0.936	8.182	-26.642	-26.642	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.785	-0.898	9.848	-23.082	-23.082	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.937	-0.962	10.503	-21.524	-21.524	0.000	0.000	0.000	0.000
107	A	112	LEU	0	-0.073	-0.036	7.333	-0.248	-0.248	0.000	0.000	0.000	0.000
108	A	113	VAL	0	0.001	-0.007	11.799	1.212	1.212	0.000	0.000	0.000	0.000
109	A	114	VAL	0	-0.040	-0.023	13.244	-0.724	-0.724	0.000	0.000	0.000	0.000
110	A	115	TRP	0	-0.026	-0.028	15.745	1.225	1.225	0.000	0.000	0.000	0.000
111	A	116	VAL	0	-0.009	-0.022	18.484	-0.479	-0.479	0.000	0.000	0.000	0.000
112	A	117	ASP	-1	-0.797	-0.919	20.402	-11.473	-11.473	0.000	0.000	0.000	0.000
113	A	118	PRO	0	-0.033	-0.017	23.029	-0.422	-0.422	0.000	0.000	0.000	0.000
114	A	119	LEU	0	-0.038	-0.035	24.758	0.013	0.013	0.000	0.000	0.000	0.000
115	A	120	ASP	-1	-0.729	-0.819	25.680	-10.838	-10.838	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.014	-0.018	27.557	0.083	0.083	0.000	0.000	0.000	0.000
117	A	122	THR	0	0.025	-0.005	31.187	0.242	0.242	0.000	0.000	0.000	0.000
118	A	123	LYS	1	0.828	0.936	33.011	7.964	7.964	0.000	0.000	0.000	0.000
119	A	124	GLU	-1	-0.782	-0.892	34.363	-8.694	-8.694	0.000	0.000	0.000	0.000
120	A	125	TYR	0	-0.037	-0.026	32.783	0.154	0.154	0.000	0.000	0.000	0.000
121	A	126	THR	0	-0.050	-0.041	34.959	0.199	0.199	0.000	0.000	0.000	0.000
122	A	127	GLU	-1	-0.922	-0.953	38.248	-7.528	-7.528	0.000	0.000	0.000	0.000
123	A	128	GLY	0	0.010	0.011	38.394	0.149	0.149	0.000	0.000	0.000	0.000
124	A	129	LEU	0	-0.040	-0.020	36.622	0.016	0.016	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.028	0.000	33.682	-0.274	-0.274	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.874	-0.930	31.292	-9.597	-9.597	0.000	0.000	0.000	0.000
127	A	132	ASN	0	-0.059	-0.039	30.351	-0.193	-0.193	0.000	0.000	0.000	0.000
128	A	133	VAL	0	-0.002	0.018	27.943	-0.173	-0.173	0.000	0.000	0.000	0.000
129	A	134	THR	0	-0.093	-0.059	23.817	-0.398	-0.398	0.000	0.000	0.000	0.000
130	A	135	VAL	0	0.023	0.026	21.453	0.201	0.201	0.000	0.000	0.000	0.000
131	A	136	LEU	0	-0.062	-0.021	19.839	-0.657	-0.657	0.000	0.000	0.000	0.000
132	A	137	ILE	0	0.046	0.020	14.731	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	138	GLY	0	0.007	-0.001	15.127	-0.968	-0.968	0.000	0.000	0.000	0.000
134	A	139	ILE	0	-0.009	-0.009	9.662	-0.188	-0.188	0.000	0.000	0.000	0.000
135	A	140	ALA	0	0.003	-0.009	12.621	-0.152	-0.152	0.000	0.000	0.000	0.000
136	A	141	TYR	0	-0.012	-0.015	10.670	-1.843	-1.843	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.881	-0.941	12.795	-18.795	-18.795	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.016	0.019	15.629	0.826	0.826	0.000	0.000	0.000	0.000
139	A	144	LYS	1	0.887	0.948	14.924	16.719	16.719	0.000	0.000	0.000	0.000
140	A	145	ALA	0	0.036	0.017	14.576	-1.181	-1.181	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.022	-0.026	8.285	0.362	0.362	0.000	0.000	0.000	0.000
142	A	147	ALA	0	-0.019	-0.021	8.856	-1.178	-1.178	0.000	0.000	0.000	0.000
143	A	148	GLY	0	0.021	0.015	11.005	1.204	1.204	0.000	0.000	0.000	0.000
144	A	149	VAL	0	-0.029	-0.013	13.089	-0.526	-0.526	0.000	0.000	0.000	0.000
145	A	150	ILE	0	0.035	0.017	15.599	0.649	0.649	0.000	0.000	0.000	0.000
146	A	151	ASN	0	-0.018	-0.011	19.391	0.400	0.400	0.000	0.000	0.000	0.000
147	A	152	GLN	0	0.094	0.032	21.777	0.068	0.068	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.026	0.024	25.280	0.158	0.158	0.000	0.000	0.000	0.000
149	A	154	TYR	0	0.065	0.027	27.207	0.228	0.228	0.000	0.000	0.000	0.000
150	A	155	TYR	0	0.006	0.000	27.445	0.343	0.343	0.000	0.000	0.000	0.000
151	A	156	ASN	0	-0.030	-0.038	29.429	0.132	0.132	0.000	0.000	0.000	0.000
152	A	157	TYR	0	0.006	0.011	32.325	0.141	0.141	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.931	-0.962	34.506	-7.845	-7.845	0.000	0.000	0.000	0.000
154	A	159	ALA	0	-0.071	-0.034	34.734	0.191	0.191	0.000	0.000	0.000	0.000
155	A	160	GLY	0	0.014	0.013	36.745	0.090	0.090	0.000	0.000	0.000	0.000
156	A	161	PRO	0	-0.027	-0.026	36.688	-0.217	-0.217	0.000	0.000	0.000	0.000
157	A	162	ASP	-1	-0.925	-0.956	35.979	-8.407	-8.407	0.000	0.000	0.000	0.000
158	A	163	ALA	0	-0.047	-0.010	32.837	-0.301	-0.301	0.000	0.000	0.000	0.000
159	A	164	VAL	0	-0.012	-0.010	26.497	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	165	LEU	0	0.019	0.025	29.611	-0.085	-0.085	0.000	0.000	0.000	0.000
161	A	166	GLY	0	-0.026	-0.009	27.159	-0.282	-0.282	0.000	0.000	0.000	0.000
162	A	167	ARG	1	0.713	0.829	23.159	11.775	11.775	0.000	0.000	0.000	0.000
163	A	168	THR	0	-0.005	-0.004	17.508	0.392	0.392	0.000	0.000	0.000	0.000
164	A	169	ILE	0	-0.024	0.010	18.195	-0.214	-0.214	0.000	0.000	0.000	0.000
165	A	170	TRP	0	0.033	0.007	9.381	-1.013	-1.013	0.000	0.000	0.000	0.000
166	A	171	GLY	0	0.032	0.008	12.779	0.864	0.864	0.000	0.000	0.000	0.000
167	A	172	VAL	0	0.006	-0.001	6.867	-1.194	-1.194	0.000	0.000	0.000	0.000
168	A	173	LEU	0	0.007	0.014	10.295	0.976	0.976	0.000	0.000	0.000	0.000
169	A	174	GLY	0	0.001	-0.013	9.971	-1.644	-1.644	0.000	0.000	0.000	0.000
170	A	175	LEU	0	-0.059	-0.027	7.115	-0.377	-0.377	0.000	0.000	0.000	0.000
171	A	176	GLY	0	0.012	0.020	11.176	1.221	1.221	0.000	0.000	0.000	0.000
172	A	177	ALA	0	-0.008	-0.026	13.326	-1.075	-1.075	0.000	0.000	0.000	0.000
173	A	178	PHE	0	-0.024	-0.001	12.179	0.897	0.897	0.000	0.000	0.000	0.000
174	A	179	GLY	0	0.062	0.018	17.248	-0.064	-0.064	0.000	0.000	0.000	0.000
175	A	180	PHE	0	-0.030	-0.021	18.805	0.614	0.614	0.000	0.000	0.000	0.000
176	A	181	GLN	0	-0.015	-0.004	22.679	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	182	LEU	0	0.006	0.011	22.852	0.256	0.256	0.000	0.000	0.000	0.000
178	A	183	LYS	1	0.882	0.941	25.110	9.513	9.513	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.806	-0.890	28.813	-10.250	-10.250	0.000	0.000	0.000	0.000
180	A	185	VAL	0	-0.019	-0.013	31.025	0.174	0.174	0.000	0.000	0.000	0.000
181	A	186	PRO	0	-0.018	-0.009	34.265	0.026	0.026	0.000	0.000	0.000	0.000
182	A	187	ALA	0	0.062	0.013	37.602	0.022	0.022	0.000	0.000	0.000	0.000
183	A	188	GLY	0	-0.009	-0.007	38.399	0.191	0.191	0.000	0.000	0.000	0.000
184	A	189	LYS	1	0.827	0.929	38.786	7.186	7.186	0.000	0.000	0.000	0.000
185	A	190	HIS	1	0.883	0.942	37.594	7.520	7.520	0.000	0.000	0.000	0.000
186	A	191	ILE	0	0.057	0.039	36.182	0.168	0.168	0.000	0.000	0.000	0.000
187	A	192	ILE	0	0.008	0.025	35.610	-0.284	-0.284	0.000	0.000	0.000	0.000
188	A	193	THR	0	-0.020	-0.017	31.510	0.192	0.192	0.000	0.000	0.000	0.000
189	A	194	THR	0	0.027	-0.022	34.199	-0.095	-0.095	0.000	0.000	0.000	0.000
190	A	195	THR	0	0.014	0.013	35.097	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	196	ARG	1	0.882	0.952	35.942	8.121	8.121	0.000	0.000	0.000	0.000
192	A	197	SER	0	0.008	-0.026	37.651	0.363	0.363	0.000	0.000	0.000	0.000
193	A	198	HIS	0	-0.004	-0.001	35.031	0.084	0.084	0.000	0.000	0.000	0.000
194	A	199	SER	0	-0.018	-0.009	38.726	-0.063	-0.063	0.000	0.000	0.000	0.000
195	A	200	ASN	0	0.081	0.027	39.693	0.211	0.211	0.000	0.000	0.000	0.000
196	A	201	LYS	1	0.875	0.921	42.889	6.439	6.439	0.000	0.000	0.000	0.000
197	A	202	LEU	0	0.030	0.039	40.025	0.045	0.045	0.000	0.000	0.000	0.000
198	A	203	VAL	0	0.015	0.008	37.681	-0.090	-0.090	0.000	0.000	0.000	0.000
199	A	204	THR	0	-0.031	-0.033	39.919	0.013	0.013	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.806	-0.890	42.720	-6.638	-6.638	0.000	0.000	0.000	0.000
201	A	206	CYS	0	-0.030	-0.008	37.827	0.003	0.003	0.000	0.000	0.000	0.000
202	A	207	VAL	0	-0.001	-0.008	37.966	-0.067	-0.067	0.000	0.000	0.000	0.000
203	A	208	ALA	0	-0.008	-0.006	40.227	0.008	0.008	0.000	0.000	0.000	0.000
204	A	209	ALA	0	0.005	0.006	41.863	0.078	0.078	0.000	0.000	0.000	0.000
205	A	210	MET	0	-0.035	0.000	37.295	-0.060	-0.060	0.000	0.000	0.000	0.000
206	A	211	ASN	0	-0.056	-0.016	40.766	0.069	0.069	0.000	0.000	0.000	0.000
207	A	212	PRO	0	-0.029	-0.006	40.857	-0.069	-0.069	0.000	0.000	0.000	0.000
208	A	213	ASP	-1	-0.807	-0.899	41.495	-7.046	-7.046	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.025	-0.019	40.450	0.117	0.117	0.000	0.000	0.000	0.000
210	A	215	VAL	0	-0.004	-0.001	39.343	-0.161	-0.161	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.015	-0.001	34.802	0.140	0.140	0.000	0.000	0.000	0.000
212	A	217	ARG	1	0.901	0.945	37.298	7.401	7.401	0.000	0.000	0.000	0.000
213	A	218	VAL	0	-0.007	0.002	32.896	0.158	0.158	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.102	0.043	33.503	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	220	GLY	0	0.036	0.020	29.422	-0.077	-0.077	0.000	0.000	0.000	0.000
216	A	221	ALA	0	-0.048	-0.020	26.506	0.196	0.196	0.000	0.000	0.000	0.000
217	A	222	GLY	0	0.046	0.004	24.121	-0.109	-0.109	0.000	0.000	0.000	0.000
218	A	223	ASN	0	-0.038	-0.013	24.801	-0.210	-0.210	0.000	0.000	0.000	0.000
219	A	224	LYS	1	0.787	0.898	27.580	9.807	9.807	0.000	0.000	0.000	0.000
220	A	225	ILE	0	-0.007	0.002	22.025	0.177	0.177	0.000	0.000	0.000	0.000
221	A	226	ILE	0	0.018	0.008	23.796	-0.057	-0.057	0.000	0.000	0.000	0.000
222	A	227	GLN	0	0.022	0.011	25.796	0.260	0.260	0.000	0.000	0.000	0.000
223	A	228	LEU	0	-0.067	-0.011	26.441	0.262	0.262	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.003	0.010	21.879	0.192	0.192	0.000	0.000	0.000	0.000
225	A	230	GLU	-1	-0.770	-0.856	25.570	-11.352	-11.352	0.000	0.000	0.000	0.000
226	A	231	GLY	0	-0.036	-0.009	28.005	0.380	0.380	0.000	0.000	0.000	0.000
227	A	232	LYS	1	0.886	0.940	30.421	10.042	10.042	0.000	0.000	0.000	0.000
228	A	233	ALA	0	0.004	-0.002	31.529	0.328	0.328	0.000	0.000	0.000	0.000
229	A	234	SER	0	-0.069	-0.042	31.444	-0.171	-0.171	0.000	0.000	0.000	0.000
230	A	235	ALA	0	0.031	-0.003	31.353	-0.243	-0.243	0.000	0.000	0.000	0.000
231	A	236	TYR	0	-0.004	0.003	27.814	0.384	0.384	0.000	0.000	0.000	0.000
232	A	237	VAL	0	0.020	0.005	31.405	-0.128	-0.128	0.000	0.000	0.000	0.000
233	A	238	PHE	0	0.007	0.005	32.318	0.242	0.242	0.000	0.000	0.000	0.000
234	A	239	ALA	0	0.042	0.022	33.951	-0.175	-0.175	0.000	0.000	0.000	0.000
235	A	240	SER	0	-0.019	-0.034	35.261	0.390	0.390	0.000	0.000	0.000	0.000
236	A	241	PRO	0	0.023	0.033	33.950	-0.297	-0.297	0.000	0.000	0.000	0.000
237	A	242	GLY	0	0.006	-0.008	33.038	0.224	0.224	0.000	0.000	0.000	0.000
238	A	243	CYS	0	-0.010	0.036	28.359	-0.080	-0.080	0.000	0.000	0.000	0.000
239	A	244	LYS	1	0.948	0.959	26.693	10.313	10.313	0.000	0.000	0.000	0.000
240	A	245	LYS	1	0.861	0.941	21.854	11.685	11.685	0.000	0.000	0.000	0.000
241	A	246	TRP	0	-0.011	-0.008	21.353	-0.715	-0.715	0.000	0.000	0.000	0.000
242	A	247	ASP	-1	-0.810	-0.901	22.017	-11.507	-11.507	0.000	0.000	0.000	0.000
243	A	248	THR	0	-0.024	-0.039	22.509	0.140	0.140	0.000	0.000	0.000	0.000
244	A	249	CYS	0	-0.069	0.013	16.976	-0.699	-0.699	0.000	0.000	0.000	0.000
245	A	250	ALA	0	0.069	0.018	16.500	-0.639	-0.639	0.000	0.000	0.000	0.000
246	A	251	PRO	0	0.000	0.000	17.530	-0.282	-0.282	0.000	0.000	0.000	0.000
247	A	252	GLU	-1	-0.745	-0.871	18.243	-14.416	-14.416	0.000	0.000	0.000	0.000
248	A	253	VAL	0	-0.053	0.006	13.072	0.029	0.029	0.000	0.000	0.000	0.000
249	A	254	ILE	0	-0.021	-0.010	15.838	-0.148	-0.148	0.000	0.000	0.000	0.000
250	A	255	LEU	0	-0.004	0.007	17.967	0.303	0.303	0.000	0.000	0.000	0.000
251	A	256	HIS	0	-0.044	-0.031	17.653	0.771	0.771	0.000	0.000	0.000	0.000
252	A	257	ALA	0	-0.041	-0.006	15.353	0.044	0.044	0.000	0.000	0.000	0.000
253	A	258	VAL	0	-0.028	-0.005	17.083	0.005	0.005	0.000	0.000	0.000	0.000
254	A	259	GLY	0	0.003	0.005	20.274	0.700	0.700	0.000	0.000	0.000	0.000
255	A	260	GLY	0	-0.008	0.002	22.189	0.621	0.621	0.000	0.000	0.000	0.000
256	A	261	LYS	1	0.877	0.941	22.648	10.476	10.476	0.000	0.000	0.000	0.000
257	A	262	LEU	0	0.001	-0.004	22.997	0.392	0.392	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.046	-0.015	24.425	-0.311	-0.311	0.000	0.000	0.000	0.000
259	A	264	ASP	-1	-0.711	-0.831	26.978	-9.802	-9.802	0.000	0.000	0.000	0.000
260	A	265	ILE	0	-0.060	-0.022	29.829	0.045	0.045	0.000	0.000	0.000	0.000
261	A	266	HIS	0	-0.011	-0.026	32.781	0.061	0.061	0.000	0.000	0.000	0.000
262	A	267	GLY	0	-0.008	0.003	30.700	0.172	0.172	0.000	0.000	0.000	0.000
263	A	268	ASN	0	-0.117	-0.068	28.106	-0.299	-0.299	0.000	0.000	0.000	0.000
264	A	269	VAL	0	-0.008	-0.011	22.525	-0.044	-0.044	0.000	0.000	0.000	0.000
265	A	270	LEU	0	0.000	0.004	22.803	0.174	0.174	0.000	0.000	0.000	0.000
266	A	271	GLN	0	-0.025	-0.013	21.195	-0.810	-0.810	0.000	0.000	0.000	0.000
267	A	272	TYR	0	-0.031	-0.041	17.862	0.466	0.466	0.000	0.000	0.000	0.000
268	A	273	HIS	0	0.070	0.036	18.228	-1.222	-1.222	0.000	0.000	0.000	0.000
269	A	274	LYS	1	0.949	0.973	18.755	15.366	15.366	0.000	0.000	0.000	0.000
270	A	275	ASP	-1	-0.885	-0.942	20.243	-12.970	-12.970	0.000	0.000	0.000	0.000
271	A	276	VAL	0	-0.086	-0.015	22.604	0.676	0.676	0.000	0.000	0.000	0.000
272	A	277	LYS	1	0.829	0.905	24.791	9.615	9.615	0.000	0.000	0.000	0.000
273	A	278	HIS	0	0.043	0.002	25.052	-0.045	-0.045	0.000	0.000	0.000	0.000
274	A	279	MET	0	-0.029	0.004	27.126	-0.189	-0.189	0.000	0.000	0.000	0.000
275	A	280	ASN	0	0.036	0.001	26.037	-0.270	-0.270	0.000	0.000	0.000	0.000
276	A	281	SER	0	-0.024	-0.043	29.668	0.101	0.101	0.000	0.000	0.000	0.000
277	A	282	ALA	0	0.036	0.030	31.811	0.268	0.268	0.000	0.000	0.000	0.000
278	A	283	GLY	0	0.028	0.016	32.240	0.048	0.048	0.000	0.000	0.000	0.000
279	A	284	VAL	0	-0.045	-0.039	27.804	-0.380	-0.380	0.000	0.000	0.000	0.000
280	A	285	LEU	0	-0.036	0.000	29.549	0.409	0.409	0.000	0.000	0.000	0.000
281	A	286	ALA	0	0.012	0.006	26.244	-0.387	-0.387	0.000	0.000	0.000	0.000
282	A	287	THR	0	0.022	0.003	27.211	0.422	0.422	0.000	0.000	0.000	0.000
283	A	288	LEU	0	0.033	0.030	24.856	-0.345	-0.345	0.000	0.000	0.000	0.000
284	A	289	ARG	1	0.801	0.880	24.548	11.067	11.067	0.000	0.000	0.000	0.000
285	A	290	ASN	0	0.001	-0.016	29.487	0.166	0.166	0.000	0.000	0.000	0.000
286	A	291	TYR	0	0.039	0.004	29.042	0.301	0.301	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.822	-0.917	31.343	-9.108	-9.108	0.000	0.000	0.000	0.000
288	A	293	TYR	0	-0.105	-0.031	34.234	0.324	0.324	0.000	0.000	0.000	0.000
289	A	294	TYR	0	0.040	-0.004	33.678	0.283	0.283	0.000	0.000	0.000	0.000
290	A	295	ALA	0	0.057	0.022	32.933	0.154	0.154	0.000	0.000	0.000	0.000
291	A	296	SER	0	-0.105	-0.073	35.018	0.198	0.198	0.000	0.000	0.000	0.000
292	A	297	ARG	1	0.877	0.933	38.217	7.698	7.698	0.000	0.000	0.000	0.000
293	A	298	VAL	0	-0.001	0.009	35.536	0.153	0.153	0.000	0.000	0.000	0.000
294	A	299	PRO	0	0.006	0.003	38.965	0.046	0.046	0.000	0.000	0.000	0.000
295	A	300	GLU	-1	-0.792	-0.891	41.106	-7.654	-7.654	0.000	0.000	0.000	0.000
296	A	301	SER	0	-0.039	-0.019	42.901	-0.061	-0.061	0.000	0.000	0.000	0.000
297	A	302	ILE	0	-0.010	-0.010	39.249	0.006	0.006	0.000	0.000	0.000	0.000
298	A	303	LYS	1	0.861	0.917	36.984	7.860	7.860	0.000	0.000	0.000	0.000
299	A	304	ASN	0	-0.011	-0.005	39.469	-0.195	-0.195	0.000	0.000	0.000	0.000
300	A	305	ALA	0	-0.046	-0.005	42.078	0.064	0.064	0.000	0.000	0.000	0.000
301	A	306	LEU	0	-0.051	-0.014	36.259	-0.067	-0.067	0.000	0.000	0.000	0.000
302	A	307	VAL	0	0.032	0.006	36.225	0.056	0.056	0.000	0.000	0.000	0.000
303	A	308	PRO	-1	-0.808	-0.862	31.419	-9.300	-9.300	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:THR)