FMO DATABASE

FMODB ID: 3MM2L

Calculation Name: 2V8Q-E-Xray547

Preferred Name: AMP-activated protein kinase, beta-2 subunit

Target Type: SINGLE PROTEIN

Ligand Name: adenosine monophosphate

Ligand 3-letter code: AMP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2V8Q

Chain ID: E

ChEMBL ID: CHEMBL2117

UniProt ID: O43741

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	304
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4505300.405114
FMO2-HF: Nuclear repulsion	4385669.39138
FMO2-HF: Total energy	-119631.013735
FMO2-MP2: Total energy	-119984.958243

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:23:SER)

Summations of interaction energy for fragment #1(A:23:SER)

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.
-86.352	-96.231	46.898	-21.312	-15.708	-0.124

Interaction energy analysis for fragmet #1(A:23:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.764 / q_NPA : 0.839

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	25	SER	0	0.072	0.049	3.819	-5.433	-3.959	0.011	-0.787	-0.698	0.004
163	A	185	PRO	0	-0.029	-0.013	3.299	-2.865	-1.642	0.121	-0.559	-0.785	0.003
164	A	186	GLU	-1	-0.776	-0.855	1.510	-105.294	-119.331	41.832	-18.150	-9.645	-0.123
165	A	187	PHE	0	-0.036	-0.015	2.046	-1.477	-0.932	4.911	-1.631	-3.825	-0.007
166	A	188	MET	0	-0.029	0.007	3.605	5.303	5.365	0.026	0.041	-0.129	0.000
168	A	190	LYS	1	0.942	0.994	4.093	53.672	53.801	-0.001	-0.014	-0.115	0.000
302	A	324	THR	0	-0.122	-0.044	3.876	-8.179	-8.015	-0.001	-0.029	-0.134	0.000
303	A	325	GLY	0	0.000	-0.015	4.182	0.966	1.178	-0.001	-0.047	-0.163	0.000
304	A	326	GLY	-1	-0.890	-0.935	3.916	-47.878	-47.529	0.000	-0.136	-0.214	-0.001
4	A	26	SER	0	0.074	0.011	5.380	-5.526	-5.526	0.000	0.000	0.000	0.000
5	A	27	VAL	0	0.044	0.053	7.411	4.039	4.039	0.000	0.000	0.000	0.000
6	A	28	TYR	0	0.058	0.014	7.778	3.439	3.439	0.000	0.000	0.000	0.000
7	A	29	THR	0	0.035	0.006	9.460	2.420	2.420	0.000	0.000	0.000	0.000
8	A	30	THR	0	-0.017	-0.019	11.072	2.350	2.350	0.000	0.000	0.000	0.000
9	A	31	PHE	0	0.011	0.027	13.163	1.811	1.811	0.000	0.000	0.000	0.000
10	A	32	MET	0	-0.021	-0.015	11.968	1.981	1.981	0.000	0.000	0.000	0.000
11	A	33	LYS	1	0.900	0.951	13.396	23.041	23.041	0.000	0.000	0.000	0.000
12	A	34	SER	0	-0.037	-0.022	17.050	1.050	1.050	0.000	0.000	0.000	0.000
13	A	35	HIS	1	0.831	0.924	18.330	16.286	16.286	0.000	0.000	0.000	0.000
14	A	36	ARG	1	0.929	0.963	21.129	11.538	11.538	0.000	0.000	0.000	0.000
15	A	37	CYS	0	-0.047	-0.027	23.872	-0.186	-0.186	0.000	0.000	0.000	0.000
16	A	38	TYR	0	0.007	-0.007	24.933	0.214	0.214	0.000	0.000	0.000	0.000
17	A	39	ASP	-1	-0.808	-0.904	23.565	-12.606	-12.606	0.000	0.000	0.000	0.000
18	A	40	LEU	0	-0.040	-0.008	20.897	-0.176	-0.176	0.000	0.000	0.000	0.000
19	A	41	ILE	0	-0.030	0.006	24.965	0.099	0.099	0.000	0.000	0.000	0.000
20	A	42	PRO	0	-0.058	-0.021	28.782	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	43	THR	0	0.037	0.007	30.615	0.104	0.104	0.000	0.000	0.000	0.000
22	A	44	SER	0	0.007	0.012	33.788	0.261	0.261	0.000	0.000	0.000	0.000
23	A	45	SER	0	-0.026	-0.015	33.430	-0.298	-0.298	0.000	0.000	0.000	0.000
24	A	46	LYS	1	0.904	0.954	35.574	8.176	8.176	0.000	0.000	0.000	0.000
25	A	47	LEU	0	0.002	0.006	34.823	-0.267	-0.267	0.000	0.000	0.000	0.000
26	A	48	VAL	0	-0.001	0.006	37.585	0.230	0.230	0.000	0.000	0.000	0.000
27	A	49	VAL	0	0.020	0.000	38.370	-0.238	-0.238	0.000	0.000	0.000	0.000
28	A	50	PHE	0	-0.013	-0.015	40.214	0.186	0.186	0.000	0.000	0.000	0.000
29	A	51	ASP	-1	-0.743	-0.842	42.667	-6.830	-6.830	0.000	0.000	0.000	0.000
30	A	52	THR	0	0.027	-0.005	42.679	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	53	SER	0	-0.077	-0.062	45.185	0.084	0.084	0.000	0.000	0.000	0.000
32	A	54	LEU	0	-0.006	-0.009	45.563	0.159	0.159	0.000	0.000	0.000	0.000
33	A	55	GLN	0	0.020	-0.002	47.280	-0.095	-0.095	0.000	0.000	0.000	0.000
34	A	56	VAL	0	0.063	0.022	44.036	-0.105	-0.105	0.000	0.000	0.000	0.000
35	A	57	LYS	1	0.829	0.908	45.158	6.119	6.119	0.000	0.000	0.000	0.000
36	A	58	LYS	1	0.902	0.954	46.769	6.082	6.082	0.000	0.000	0.000	0.000
37	A	59	ALA	0	0.026	0.026	42.805	-0.060	-0.060	0.000	0.000	0.000	0.000
38	A	60	PHE	0	0.032	0.009	38.474	-0.164	-0.164	0.000	0.000	0.000	0.000
39	A	61	PHE	0	0.044	0.034	42.356	-0.108	-0.108	0.000	0.000	0.000	0.000
40	A	62	ALA	0	0.010	0.018	43.998	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	63	LEU	0	-0.037	-0.015	37.218	-0.098	-0.098	0.000	0.000	0.000	0.000
42	A	64	VAL	0	0.010	0.007	39.889	-0.148	-0.148	0.000	0.000	0.000	0.000
43	A	65	THR	0	-0.033	-0.023	41.503	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	66	ASN	0	-0.058	-0.036	40.175	0.031	0.031	0.000	0.000	0.000	0.000
45	A	67	GLY	0	0.043	0.039	38.345	-0.116	-0.116	0.000	0.000	0.000	0.000
46	A	68	VAL	0	-0.051	-0.024	35.365	-0.313	-0.313	0.000	0.000	0.000	0.000
47	A	69	ARG	1	0.915	0.944	27.846	10.525	10.525	0.000	0.000	0.000	0.000
48	A	70	ALA	0	-0.040	-0.034	32.292	-0.216	-0.216	0.000	0.000	0.000	0.000
49	A	71	ALA	0	0.048	0.047	34.274	0.020	0.020	0.000	0.000	0.000	0.000
50	A	72	PRO	0	0.013	-0.007	34.885	-0.065	-0.065	0.000	0.000	0.000	0.000
51	A	73	LEU	0	-0.037	-0.012	36.843	0.257	0.257	0.000	0.000	0.000	0.000
52	A	74	TRP	0	0.017	0.017	39.731	-0.197	-0.197	0.000	0.000	0.000	0.000
53	A	75	ASP	-1	-0.789	-0.887	42.328	-6.880	-6.880	0.000	0.000	0.000	0.000
54	A	76	SER	0	0.037	0.005	44.610	0.005	0.005	0.000	0.000	0.000	0.000
55	A	77	LYS	1	0.930	0.974	47.685	6.473	6.473	0.000	0.000	0.000	0.000
56	A	78	LYS	1	0.878	0.928	43.464	7.304	7.304	0.000	0.000	0.000	0.000
57	A	79	GLN	0	-0.042	-0.010	45.057	-0.125	-0.125	0.000	0.000	0.000	0.000
58	A	80	SER	0	0.028	0.011	40.581	-0.158	-0.158	0.000	0.000	0.000	0.000
59	A	81	PHE	0	-0.004	-0.004	37.280	0.034	0.034	0.000	0.000	0.000	0.000
60	A	82	VAL	0	0.004	0.000	38.076	-0.141	-0.141	0.000	0.000	0.000	0.000
61	A	83	GLY	0	-0.025	-0.023	35.267	-0.077	-0.077	0.000	0.000	0.000	0.000
62	A	84	MET	0	-0.048	-0.005	31.873	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	85	LEU	0	0.012	0.026	35.238	0.100	0.100	0.000	0.000	0.000	0.000
64	A	86	THR	0	-0.034	-0.061	31.730	-0.189	-0.189	0.000	0.000	0.000	0.000
65	A	87	ILE	0	0.040	0.005	32.936	0.161	0.161	0.000	0.000	0.000	0.000
66	A	88	THR	0	0.008	0.011	30.544	0.056	0.056	0.000	0.000	0.000	0.000
67	A	89	ASP	-1	-0.788	-0.868	33.594	-8.992	-8.992	0.000	0.000	0.000	0.000
68	A	90	PHE	0	0.028	0.016	36.743	0.168	0.168	0.000	0.000	0.000	0.000
69	A	91	ILE	0	-0.012	0.004	34.176	0.156	0.156	0.000	0.000	0.000	0.000
70	A	92	ASN	0	-0.035	-0.026	34.817	0.077	0.077	0.000	0.000	0.000	0.000
71	A	93	ILE	0	-0.031	-0.001	38.488	0.163	0.163	0.000	0.000	0.000	0.000
72	A	94	LEU	0	0.072	0.034	40.757	0.163	0.163	0.000	0.000	0.000	0.000
73	A	95	HIS	0	-0.030	-0.010	39.895	0.252	0.252	0.000	0.000	0.000	0.000
74	A	96	ARG	1	0.948	0.973	42.127	7.456	7.456	0.000	0.000	0.000	0.000
75	A	97	TYR	0	0.034	0.035	44.295	0.188	0.188	0.000	0.000	0.000	0.000
76	A	98	TYR	0	-0.042	-0.045	45.280	0.099	0.099	0.000	0.000	0.000	0.000
77	A	99	LYS	1	0.909	0.946	43.791	7.340	7.340	0.000	0.000	0.000	0.000
78	A	100	SER	0	-0.015	-0.015	47.559	0.107	0.107	0.000	0.000	0.000	0.000
79	A	101	ALA	0	0.036	0.015	49.987	0.146	0.146	0.000	0.000	0.000	0.000
80	A	102	LEU	0	-0.043	-0.025	48.998	0.137	0.137	0.000	0.000	0.000	0.000
81	A	103	VAL	0	-0.051	-0.014	51.882	0.086	0.086	0.000	0.000	0.000	0.000
82	A	104	GLN	0	-0.036	-0.021	54.130	0.105	0.105	0.000	0.000	0.000	0.000
83	A	105	ILE	0	0.005	0.020	51.724	0.065	0.065	0.000	0.000	0.000	0.000
84	A	106	TYR	0	-0.020	-0.021	52.440	-0.092	-0.092	0.000	0.000	0.000	0.000
85	A	107	GLU	-1	-0.919	-0.955	50.766	-6.222	-6.222	0.000	0.000	0.000	0.000
86	A	108	LEU	0	-0.024	-0.027	45.727	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	109	GLU	-1	-0.871	-0.949	46.488	-7.014	-7.014	0.000	0.000	0.000	0.000
88	A	110	GLU	-1	-0.839	-0.916	49.178	-6.140	-6.140	0.000	0.000	0.000	0.000
89	A	111	HIS	0	0.020	0.029	47.070	0.103	0.103	0.000	0.000	0.000	0.000
90	A	112	LYS	1	0.876	0.961	48.158	6.156	6.156	0.000	0.000	0.000	0.000
91	A	113	ILE	0	0.024	0.001	41.962	-0.089	-0.089	0.000	0.000	0.000	0.000
92	A	114	GLU	-1	-0.933	-0.982	43.826	-6.688	-6.688	0.000	0.000	0.000	0.000
93	A	115	THR	0	0.020	0.009	45.371	-0.035	-0.035	0.000	0.000	0.000	0.000
94	A	116	TRP	0	0.000	-0.002	37.612	-0.053	-0.053	0.000	0.000	0.000	0.000
95	A	117	ARG	1	0.894	0.941	37.204	8.073	8.073	0.000	0.000	0.000	0.000
96	A	118	GLU	-1	-0.894	-0.943	42.127	-7.119	-7.119	0.000	0.000	0.000	0.000
97	A	119	VAL	0	0.000	0.006	44.342	0.016	0.016	0.000	0.000	0.000	0.000
98	A	120	TYR	0	-0.096	-0.057	35.676	-0.200	-0.200	0.000	0.000	0.000	0.000
99	A	121	LEU	0	-0.093	-0.051	36.471	-0.194	-0.194	0.000	0.000	0.000	0.000
100	A	122	GLN	0	0.011	0.019	39.824	-0.073	-0.073	0.000	0.000	0.000	0.000
101	A	123	ASP	-1	-0.826	-0.901	41.401	-7.364	-7.364	0.000	0.000	0.000	0.000
102	A	124	SER	0	-0.076	-0.034	36.337	-0.201	-0.201	0.000	0.000	0.000	0.000
103	A	125	PHE	0	0.036	0.011	35.829	-0.178	-0.178	0.000	0.000	0.000	0.000
104	A	126	LYS	1	0.860	0.915	31.229	9.484	9.484	0.000	0.000	0.000	0.000
105	A	127	PRO	0	0.031	0.030	32.574	0.191	0.191	0.000	0.000	0.000	0.000
106	A	128	LEU	0	-0.022	-0.007	32.240	-0.256	-0.256	0.000	0.000	0.000	0.000
107	A	129	VAL	0	-0.002	0.014	27.058	-0.056	-0.056	0.000	0.000	0.000	0.000
108	A	130	CYS	0	-0.023	-0.027	29.118	0.048	0.048	0.000	0.000	0.000	0.000
109	A	131	ILE	0	0.007	-0.001	23.482	-0.371	-0.371	0.000	0.000	0.000	0.000
110	A	132	SER	0	0.095	0.063	27.702	0.272	0.272	0.000	0.000	0.000	0.000
111	A	133	PRO	0	0.031	0.010	27.465	-0.505	-0.505	0.000	0.000	0.000	0.000
112	A	134	ASN	0	0.041	0.008	27.590	-0.476	-0.476	0.000	0.000	0.000	0.000
113	A	135	ALA	0	0.001	0.015	24.800	-0.254	-0.254	0.000	0.000	0.000	0.000
114	A	136	SER	0	0.010	-0.005	19.883	-0.321	-0.321	0.000	0.000	0.000	0.000
115	A	137	LEU	0	0.049	0.013	17.723	0.111	0.111	0.000	0.000	0.000	0.000
116	A	138	PHE	0	0.047	0.013	12.456	-0.421	-0.421	0.000	0.000	0.000	0.000
117	A	139	ASP	-1	-0.821	-0.887	17.067	-15.266	-15.266	0.000	0.000	0.000	0.000
118	A	140	ALA	0	-0.003	-0.016	20.154	0.345	0.345	0.000	0.000	0.000	0.000
119	A	141	VAL	0	0.003	0.000	14.706	0.425	0.425	0.000	0.000	0.000	0.000
120	A	142	SER	0	0.007	-0.011	16.973	-0.196	-0.196	0.000	0.000	0.000	0.000
121	A	143	SER	0	-0.068	-0.032	18.193	0.496	0.496	0.000	0.000	0.000	0.000
122	A	144	LEU	0	-0.031	-0.016	19.980	0.524	0.524	0.000	0.000	0.000	0.000
123	A	145	ILE	0	0.008	0.017	15.066	0.512	0.512	0.000	0.000	0.000	0.000
124	A	146	ARG	1	0.946	0.983	19.377	14.597	14.597	0.000	0.000	0.000	0.000
125	A	147	ASN	0	-0.049	-0.034	21.351	0.655	0.655	0.000	0.000	0.000	0.000
126	A	148	LYS	1	0.929	0.973	21.949	14.113	14.113	0.000	0.000	0.000	0.000
127	A	149	ILE	0	0.001	0.019	23.614	0.535	0.535	0.000	0.000	0.000	0.000
128	A	150	HIS	0	-0.010	-0.019	23.321	-0.046	-0.046	0.000	0.000	0.000	0.000
129	A	151	ARG	1	0.887	0.939	25.480	11.007	11.007	0.000	0.000	0.000	0.000
130	A	152	LEU	0	0.037	0.041	23.455	0.063	0.063	0.000	0.000	0.000	0.000
131	A	153	PRO	0	-0.024	0.003	26.993	-0.073	-0.073	0.000	0.000	0.000	0.000
132	A	154	VAL	0	0.024	0.003	27.144	-0.183	-0.183	0.000	0.000	0.000	0.000
133	A	155	ILE	0	-0.008	-0.022	29.737	0.311	0.311	0.000	0.000	0.000	0.000
134	A	156	ASP	-1	-0.804	-0.897	32.429	-8.996	-8.996	0.000	0.000	0.000	0.000
135	A	157	PRO	0	-0.075	-0.038	32.860	0.158	0.158	0.000	0.000	0.000	0.000
136	A	158	GLU	-1	-0.940	-0.961	35.670	-8.316	-8.316	0.000	0.000	0.000	0.000
137	A	159	SER	0	-0.038	-0.043	38.528	0.286	0.286	0.000	0.000	0.000	0.000
138	A	160	GLY	0	0.000	0.012	38.164	0.172	0.172	0.000	0.000	0.000	0.000
139	A	161	ASN	0	-0.001	-0.001	38.102	0.056	0.056	0.000	0.000	0.000	0.000
140	A	162	THR	0	-0.050	-0.028	33.513	-0.365	-0.365	0.000	0.000	0.000	0.000
141	A	163	LEU	0	-0.010	-0.005	32.342	0.164	0.164	0.000	0.000	0.000	0.000
142	A	164	TYR	0	0.016	0.003	27.073	0.087	0.087	0.000	0.000	0.000	0.000
143	A	165	ILE	0	-0.023	-0.009	28.934	-0.107	-0.107	0.000	0.000	0.000	0.000
144	A	166	LEU	0	0.025	0.023	22.810	-0.114	-0.114	0.000	0.000	0.000	0.000
145	A	167	THR	0	-0.020	-0.032	24.069	0.026	0.026	0.000	0.000	0.000	0.000
146	A	168	HIS	0	0.087	0.028	18.408	0.373	0.373	0.000	0.000	0.000	0.000
147	A	169	LYS	1	0.862	0.920	19.700	11.530	11.530	0.000	0.000	0.000	0.000
148	A	170	ARG	1	0.826	0.911	21.586	11.611	11.611	0.000	0.000	0.000	0.000
149	A	171	ILE	0	0.030	0.016	17.175	-0.077	-0.077	0.000	0.000	0.000	0.000
150	A	172	LEU	0	0.035	0.016	13.872	-0.358	-0.358	0.000	0.000	0.000	0.000
151	A	173	LYS	1	0.902	0.950	17.230	11.738	11.738	0.000	0.000	0.000	0.000
152	A	174	PHE	0	0.000	-0.001	19.268	-0.090	-0.090	0.000	0.000	0.000	0.000
153	A	175	LEU	0	-0.016	-0.022	13.644	-0.221	-0.221	0.000	0.000	0.000	0.000
154	A	176	LYS	1	0.907	0.946	15.091	17.313	17.313	0.000	0.000	0.000	0.000
155	A	177	LEU	0	-0.044	-0.015	16.181	0.200	0.200	0.000	0.000	0.000	0.000
156	A	178	PHE	0	-0.026	-0.012	18.215	0.450	0.450	0.000	0.000	0.000	0.000
157	A	179	ILE	0	-0.042	-0.005	11.570	-0.292	-0.292	0.000	0.000	0.000	0.000
158	A	180	THR	0	-0.015	-0.011	13.860	0.357	0.357	0.000	0.000	0.000	0.000
159	A	181	GLU	-1	-0.830	-0.897	12.399	-19.789	-19.789	0.000	0.000	0.000	0.000
160	A	182	PHE	0	0.060	0.004	10.832	-1.781	-1.781	0.000	0.000	0.000	0.000
161	A	183	PRO	0	-0.057	-0.012	9.759	-0.505	-0.505	0.000	0.000	0.000	0.000
162	A	184	LYS	1	0.812	0.875	7.235	21.190	21.190	0.000	0.000	0.000	0.000
167	A	189	SER	0	-0.005	-0.013	6.523	2.931	2.931	0.000	0.000	0.000	0.000
169	A	191	SER	0	-0.018	-0.035	8.246	1.126	1.126	0.000	0.000	0.000	0.000
170	A	192	LEU	0	-0.018	-0.025	10.604	-2.068	-2.068	0.000	0.000	0.000	0.000
171	A	193	GLU	-1	-0.859	-0.932	12.753	-18.825	-18.825	0.000	0.000	0.000	0.000
172	A	194	GLU	-1	-0.876	-0.915	8.289	-31.221	-31.221	0.000	0.000	0.000	0.000
173	A	195	LEU	0	-0.081	-0.041	5.639	-3.899	-3.899	0.000	0.000	0.000	0.000
174	A	196	GLN	0	-0.008	0.006	8.728	1.202	1.202	0.000	0.000	0.000	0.000
175	A	197	ILE	0	-0.006	0.017	8.230	1.202	1.202	0.000	0.000	0.000	0.000
176	A	198	GLY	0	-0.010	-0.002	12.557	1.086	1.086	0.000	0.000	0.000	0.000
177	A	199	THR	0	-0.053	-0.021	16.322	0.107	0.107	0.000	0.000	0.000	0.000
178	A	200	TYR	0	0.021	-0.026	15.796	1.066	1.066	0.000	0.000	0.000	0.000
179	A	201	ALA	0	0.030	0.015	21.190	0.386	0.386	0.000	0.000	0.000	0.000
180	A	202	ASN	0	-0.048	-0.032	24.261	0.188	0.188	0.000	0.000	0.000	0.000
181	A	203	ILE	0	0.017	0.025	23.546	0.102	0.102	0.000	0.000	0.000	0.000
182	A	204	ALA	0	0.010	0.013	27.292	0.435	0.435	0.000	0.000	0.000	0.000
183	A	205	MET	0	-0.016	-0.015	29.680	-0.240	-0.240	0.000	0.000	0.000	0.000
184	A	206	VAL	0	-0.014	-0.007	31.997	0.307	0.307	0.000	0.000	0.000	0.000
185	A	207	ARG	1	0.937	0.973	35.297	7.913	7.913	0.000	0.000	0.000	0.000
186	A	208	THR	0	0.043	0.020	38.051	0.014	0.014	0.000	0.000	0.000	0.000
187	A	209	THR	0	0.012	0.005	40.094	0.057	0.057	0.000	0.000	0.000	0.000
188	A	210	THR	0	-0.005	0.013	38.657	0.100	0.100	0.000	0.000	0.000	0.000
189	A	211	PRO	0	0.034	0.020	41.345	-0.103	-0.103	0.000	0.000	0.000	0.000
190	A	212	VAL	0	0.048	0.026	40.526	-0.225	-0.225	0.000	0.000	0.000	0.000
191	A	213	TYR	0	0.036	0.006	40.322	-0.238	-0.238	0.000	0.000	0.000	0.000
192	A	214	VAL	0	-0.038	-0.010	38.925	-0.095	-0.095	0.000	0.000	0.000	0.000
193	A	215	ALA	0	0.027	0.013	36.378	-0.222	-0.222	0.000	0.000	0.000	0.000
194	A	216	LEU	0	-0.039	-0.015	35.910	-0.284	-0.284	0.000	0.000	0.000	0.000
195	A	217	GLY	0	0.035	0.017	36.846	-0.167	-0.167	0.000	0.000	0.000	0.000
196	A	218	ILE	0	-0.011	-0.004	32.690	-0.184	-0.184	0.000	0.000	0.000	0.000
197	A	219	PHE	0	-0.009	-0.019	30.562	-0.352	-0.352	0.000	0.000	0.000	0.000
198	A	220	VAL	0	-0.053	-0.020	32.407	-0.255	-0.255	0.000	0.000	0.000	0.000
199	A	221	GLN	0	-0.048	-0.020	33.599	-0.107	-0.107	0.000	0.000	0.000	0.000
200	A	222	HIS	0	0.016	0.000	29.368	-0.453	-0.453	0.000	0.000	0.000	0.000
201	A	223	ARG	1	0.886	0.959	28.308	9.640	9.640	0.000	0.000	0.000	0.000
202	A	224	VAL	0	0.070	0.052	25.722	-0.434	-0.434	0.000	0.000	0.000	0.000
203	A	225	SER	0	-0.029	-0.035	24.728	0.441	0.441	0.000	0.000	0.000	0.000
204	A	226	ALA	0	-0.037	-0.037	27.332	0.300	0.300	0.000	0.000	0.000	0.000
205	A	227	LEU	0	0.033	0.038	28.012	-0.334	-0.334	0.000	0.000	0.000	0.000
206	A	228	PRO	0	0.030	0.012	27.589	0.231	0.231	0.000	0.000	0.000	0.000
207	A	229	VAL	0	-0.020	0.003	30.395	0.217	0.217	0.000	0.000	0.000	0.000
208	A	230	VAL	0	0.022	0.004	32.009	-0.095	-0.095	0.000	0.000	0.000	0.000
209	A	231	ASP	-1	-0.744	-0.866	34.806	-8.557	-8.557	0.000	0.000	0.000	0.000
210	A	232	GLU	-1	-0.945	-0.992	37.038	-7.793	-7.793	0.000	0.000	0.000	0.000
211	A	233	LYS	1	0.895	0.952	36.149	8.086	8.086	0.000	0.000	0.000	0.000
212	A	234	GLY	0	0.034	0.028	32.968	-0.227	-0.227	0.000	0.000	0.000	0.000
213	A	235	ARG	1	0.854	0.915	31.442	8.636	8.636	0.000	0.000	0.000	0.000
214	A	236	VAL	0	-0.029	-0.010	28.124	0.267	0.267	0.000	0.000	0.000	0.000
215	A	237	VAL	0	-0.007	-0.005	31.548	0.002	0.002	0.000	0.000	0.000	0.000
216	A	238	ASP	-1	-0.780	-0.861	33.097	-9.076	-9.076	0.000	0.000	0.000	0.000
217	A	239	ILE	0	-0.073	-0.048	27.734	-0.343	-0.343	0.000	0.000	0.000	0.000
218	A	240	TYR	0	0.088	0.047	31.431	0.196	0.196	0.000	0.000	0.000	0.000
219	A	241	SER	0	-0.055	-0.048	29.469	-0.403	-0.403	0.000	0.000	0.000	0.000
220	A	242	LYS	1	0.902	0.941	29.849	10.609	10.609	0.000	0.000	0.000	0.000
221	A	243	PHE	0	-0.067	-0.044	31.645	0.188	0.188	0.000	0.000	0.000	0.000
222	A	244	ASP	-1	-0.749	-0.878	33.451	-9.185	-9.185	0.000	0.000	0.000	0.000
223	A	245	VAL	0	-0.009	0.005	35.673	0.268	0.268	0.000	0.000	0.000	0.000
224	A	246	ILE	0	-0.019	-0.014	36.522	0.209	0.209	0.000	0.000	0.000	0.000
225	A	247	ASN	0	0.024	0.016	39.213	0.206	0.206	0.000	0.000	0.000	0.000
226	A	248	LEU	0	0.022	0.002	41.049	0.179	0.179	0.000	0.000	0.000	0.000
227	A	249	ALA	0	-0.022	-0.004	42.069	0.168	0.168	0.000	0.000	0.000	0.000
228	A	250	ALA	0	-0.012	-0.004	43.937	0.109	0.109	0.000	0.000	0.000	0.000
229	A	251	GLU	-1	-0.892	-0.932	45.851	-6.574	-6.574	0.000	0.000	0.000	0.000
230	A	252	LYS	1	0.932	0.950	48.332	5.949	5.949	0.000	0.000	0.000	0.000
231	A	253	THR	0	-0.042	-0.035	50.600	0.131	0.131	0.000	0.000	0.000	0.000
232	A	254	TYR	0	0.015	0.010	45.081	0.007	0.007	0.000	0.000	0.000	0.000
233	A	255	ASN	0	0.038	0.020	48.454	-0.121	-0.121	0.000	0.000	0.000	0.000
234	A	256	ASN	0	-0.060	-0.023	47.785	0.086	0.086	0.000	0.000	0.000	0.000
235	A	257	LEU	0	0.040	0.008	43.439	-0.177	-0.177	0.000	0.000	0.000	0.000
236	A	258	ASP	-1	-0.837	-0.905	44.950	-6.760	-6.760	0.000	0.000	0.000	0.000
237	A	259	VAL	0	-0.045	-0.007	44.311	0.038	0.038	0.000	0.000	0.000	0.000
238	A	260	SER	0	0.001	0.003	42.841	-0.130	-0.130	0.000	0.000	0.000	0.000
239	A	261	VAL	0	0.034	0.004	36.603	0.014	0.014	0.000	0.000	0.000	0.000
240	A	262	THR	0	0.006	-0.019	39.857	-0.132	-0.132	0.000	0.000	0.000	0.000
241	A	263	LYS	1	0.953	0.986	40.806	6.588	6.588	0.000	0.000	0.000	0.000
242	A	264	ALA	0	-0.016	-0.009	40.678	0.084	0.084	0.000	0.000	0.000	0.000
243	A	265	LEU	0	-0.024	-0.018	35.569	-0.027	-0.027	0.000	0.000	0.000	0.000
244	A	266	GLN	0	-0.019	-0.001	39.581	-0.030	-0.030	0.000	0.000	0.000	0.000
245	A	267	HIS	0	0.002	0.004	42.113	0.025	0.025	0.000	0.000	0.000	0.000
246	A	268	ARG	1	0.773	0.891	33.726	9.076	9.076	0.000	0.000	0.000	0.000
247	A	269	SER	0	-0.001	-0.007	38.364	-0.041	-0.041	0.000	0.000	0.000	0.000
248	A	270	HIS	0	-0.033	-0.006	34.849	-0.196	-0.196	0.000	0.000	0.000	0.000
249	A	271	TYR	0	0.017	-0.004	36.380	0.313	0.313	0.000	0.000	0.000	0.000
250	A	272	PHE	0	-0.060	-0.028	31.864	-0.310	-0.310	0.000	0.000	0.000	0.000
251	A	273	GLU	-1	-0.842	-0.912	31.367	-9.308	-9.308	0.000	0.000	0.000	0.000
252	A	274	GLY	0	-0.006	-0.002	31.027	0.055	0.055	0.000	0.000	0.000	0.000
253	A	275	VAL	0	-0.025	-0.014	27.924	-0.241	-0.241	0.000	0.000	0.000	0.000
254	A	276	LEU	0	-0.009	-0.010	24.313	-0.257	-0.257	0.000	0.000	0.000	0.000
255	A	277	LYS	1	0.835	0.903	23.625	10.803	10.803	0.000	0.000	0.000	0.000
256	A	278	CYS	0	-0.041	-0.010	17.712	-0.214	-0.214	0.000	0.000	0.000	0.000
257	A	279	TYR	0	0.046	0.035	19.730	0.331	0.331	0.000	0.000	0.000	0.000
258	A	280	LEU	0	0.021	0.005	16.801	-0.690	-0.690	0.000	0.000	0.000	0.000
259	A	281	HIS	0	0.018	0.006	15.480	-2.171	-2.171	0.000	0.000	0.000	0.000
260	A	282	GLU	-1	-0.774	-0.838	15.403	-16.039	-16.039	0.000	0.000	0.000	0.000
261	A	283	THR	0	0.019	0.001	10.557	-0.452	-0.452	0.000	0.000	0.000	0.000
262	A	284	LEU	0	0.050	0.016	7.092	1.638	1.638	0.000	0.000	0.000	0.000
263	A	285	GLU	-1	-0.897	-0.923	10.225	-21.568	-21.568	0.000	0.000	0.000	0.000
264	A	286	ALA	0	-0.002	0.004	11.621	1.571	1.571	0.000	0.000	0.000	0.000
265	A	287	ILE	0	0.021	0.003	13.788	1.423	1.423	0.000	0.000	0.000	0.000
266	A	288	ILE	0	-0.020	-0.022	10.540	1.198	1.198	0.000	0.000	0.000	0.000
267	A	289	ASN	0	0.018	0.017	14.628	0.668	0.668	0.000	0.000	0.000	0.000
268	A	290	ARG	1	0.853	0.896	17.082	16.082	16.082	0.000	0.000	0.000	0.000
269	A	291	LEU	0	-0.033	-0.020	16.902	0.798	0.798	0.000	0.000	0.000	0.000
270	A	292	VAL	0	-0.065	-0.035	17.629	0.753	0.753	0.000	0.000	0.000	0.000
271	A	293	GLU	-1	-0.944	-0.972	20.331	-13.086	-13.086	0.000	0.000	0.000	0.000
272	A	294	ALA	0	0.007	0.012	22.713	0.585	0.585	0.000	0.000	0.000	0.000
273	A	295	GLU	-1	-0.864	-0.909	23.724	-11.117	-11.117	0.000	0.000	0.000	0.000
274	A	296	VAL	0	0.008	0.020	23.175	0.511	0.511	0.000	0.000	0.000	0.000
275	A	297	HIS	0	-0.026	-0.030	22.182	-0.193	-0.193	0.000	0.000	0.000	0.000
276	A	298	ARG	1	0.830	0.915	20.876	11.582	11.582	0.000	0.000	0.000	0.000
277	A	299	LEU	0	0.060	0.046	18.431	0.648	0.648	0.000	0.000	0.000	0.000
278	A	300	VAL	0	-0.013	-0.012	21.699	-0.292	-0.292	0.000	0.000	0.000	0.000
279	A	301	VAL	0	0.004	0.001	18.803	0.059	0.059	0.000	0.000	0.000	0.000
280	A	302	VAL	0	0.001	0.002	21.915	0.549	0.549	0.000	0.000	0.000	0.000
281	A	303	ASP	-1	-0.757	-0.874	23.165	-12.019	-12.019	0.000	0.000	0.000	0.000
282	A	304	GLU	-1	-0.893	-0.964	24.503	-12.536	-12.536	0.000	0.000	0.000	0.000
283	A	305	HIS	0	-0.046	-0.016	27.401	0.599	0.599	0.000	0.000	0.000	0.000
284	A	306	ASP	-1	-0.797	-0.906	28.650	-10.373	-10.373	0.000	0.000	0.000	0.000
285	A	307	VAL	0	-0.065	-0.021	29.095	0.142	0.142	0.000	0.000	0.000	0.000
286	A	308	VAL	0	-0.031	-0.014	25.647	-0.497	-0.497	0.000	0.000	0.000	0.000
287	A	309	LYS	1	0.797	0.885	22.631	12.161	12.161	0.000	0.000	0.000	0.000
288	A	310	GLY	0	0.028	0.000	21.742	-0.213	-0.213	0.000	0.000	0.000	0.000
289	A	311	ILE	0	-0.082	-0.027	21.006	0.539	0.539	0.000	0.000	0.000	0.000
290	A	312	VAL	0	0.085	0.057	15.084	-0.603	-0.603	0.000	0.000	0.000	0.000
291	A	313	SER	0	-0.036	-0.026	18.158	0.756	0.756	0.000	0.000	0.000	0.000
292	A	314	LEU	0	0.010	-0.002	16.803	-0.943	-0.943	0.000	0.000	0.000	0.000
293	A	315	SER	0	-0.076	-0.049	16.623	-0.421	-0.421	0.000	0.000	0.000	0.000
294	A	316	ASP	-1	-0.791	-0.891	14.580	-18.433	-18.433	0.000	0.000	0.000	0.000
295	A	317	ILE	0	0.026	0.018	12.249	-1.644	-1.644	0.000	0.000	0.000	0.000
296	A	318	LEU	0	-0.017	-0.023	11.621	-1.581	-1.581	0.000	0.000	0.000	0.000
297	A	319	GLN	0	-0.032	-0.012	12.580	0.214	0.214	0.000	0.000	0.000	0.000
298	A	320	ALA	0	0.089	0.051	8.178	-1.041	-1.041	0.000	0.000	0.000	0.000
299	A	321	LEU	0	-0.064	-0.044	7.701	-3.421	-3.421	0.000	0.000	0.000	0.000
300	A	322	VAL	0	-0.077	-0.037	9.267	-0.559	-0.559	0.000	0.000	0.000	0.000
301	A	323	LEU	0	-0.028	-0.011	8.959	0.932	0.932	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:SER)