FMO DATABASE

FMODB ID: QM79Y

Calculation Name: 2PGF-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine | acetonitrile

Ligand 3-letter code: ADN | CCN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PGF

Chain ID: A

ChEMBL ID:

UniProt ID: A5KE01

Base Structure: X-ray

Registration Date: 2025-10-04

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	359
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6454432.669254
FMO2-HF: Nuclear repulsion	6308501.215024
FMO2-HF: Total energy	-145931.45423
FMO2-MP2: Total energy	-146355.06408

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-97.076	-94.881	0.021	-0.955	-1.26	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.817 / q_NPA : 0.903

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	7	PRO	0	-0.024	-0.020	3.509	-0.690	1.379	0.022	-0.952	-1.139	-0.003
4	A	8	ILE	0	-0.055	-0.008	5.347	4.370	4.496	-0.001	-0.003	-0.121	0.000
5	A	9	ASP	-1	-0.871	-0.912	5.330	-34.502	-34.502	0.000	0.000	0.000	0.000
6	A	10	PHE	0	0.015	0.000	6.199	3.629	3.629	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.023	-0.010	9.252	-0.211	-0.211	0.000	0.000	0.000	0.000
8	A	12	LYS	1	0.884	0.945	9.239	25.914	25.914	0.000	0.000	0.000	0.000
9	A	13	LYS	1	0.820	0.875	13.903	15.857	15.857	0.000	0.000	0.000	0.000
10	A	14	GLU	-1	-0.907	-0.960	16.315	-16.114	-16.114	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.931	-0.968	11.848	-21.272	-21.272	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.018	-0.001	16.432	0.405	0.405	0.000	0.000	0.000	0.000
13	A	17	LYS	1	1.006	0.998	18.604	13.205	13.205	0.000	0.000	0.000	0.000
14	A	18	ASN	0	-0.066	-0.029	17.278	1.126	1.126	0.000	0.000	0.000	0.000
15	A	19	ILE	0	-0.045	-0.014	15.213	-0.110	-0.110	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.765	-0.846	19.291	-11.007	-11.007	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.005	-0.029	19.873	-0.071	-0.071	0.000	0.000	0.000	0.000
18	A	22	SER	0	-0.085	-0.057	22.725	0.254	0.254	0.000	0.000	0.000	0.000
19	A	23	GLN	0	-0.036	-0.025	22.936	0.363	0.363	0.000	0.000	0.000	0.000
20	A	24	MET	0	-0.080	-0.010	18.026	-0.267	-0.267	0.000	0.000	0.000	0.000
21	A	25	SER	0	0.035	0.011	22.591	0.195	0.195	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.988	0.994	22.408	10.507	10.507	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.938	0.971	16.884	14.730	14.730	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.831	-0.899	16.714	-17.034	-17.034	0.000	0.000	0.000	0.000
25	A	29	ARG	1	0.866	0.910	17.678	11.022	11.022	0.000	0.000	0.000	0.000
26	A	30	TYR	0	-0.033	-0.049	18.387	-0.488	-0.488	0.000	0.000	0.000	0.000
27	A	31	LYS	1	0.750	0.858	12.921	17.033	17.033	0.000	0.000	0.000	0.000
28	A	32	ILE	0	0.000	0.007	13.470	-1.418	-1.418	0.000	0.000	0.000	0.000
29	A	33	TRP	0	0.027	0.003	15.169	-0.730	-0.730	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.972	1.004	11.469	22.430	22.430	0.000	0.000	0.000	0.000
31	A	35	ARG	1	0.825	0.892	9.428	22.733	22.733	0.000	0.000	0.000	0.000
32	A	36	ILE	0	0.023	0.026	12.035	-0.728	-0.728	0.000	0.000	0.000	0.000
33	A	37	PRO	0	-0.018	0.009	12.369	-0.322	-0.322	0.000	0.000	0.000	0.000
34	A	38	LYS	1	0.776	0.890	14.038	19.898	19.898	0.000	0.000	0.000	0.000
35	A	39	CYS	0	-0.016	-0.012	17.076	-0.992	-0.992	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.676	-0.800	19.655	-13.039	-13.039	0.000	0.000	0.000	0.000
37	A	41	LEU	0	-0.005	-0.014	22.289	-0.073	-0.073	0.000	0.000	0.000	0.000
38	A	42	HIS	0	-0.064	-0.029	25.583	0.506	0.506	0.000	0.000	0.000	0.000
39	A	43	CYS	0	-0.004	0.004	25.183	-0.126	-0.126	0.000	0.000	0.000	0.000
40	A	44	HIS	1	0.874	0.931	27.168	9.831	9.831	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.004	-0.001	25.441	-0.130	-0.130	0.000	0.000	0.000	0.000
42	A	46	ASP	-1	-0.828	-0.929	28.335	-10.036	-10.036	0.000	0.000	0.000	0.000
43	A	47	LEU	0	-0.031	-0.016	30.659	0.287	0.287	0.000	0.000	0.000	0.000
44	A	48	CYS	0	-0.060	0.004	24.313	-0.270	-0.270	0.000	0.000	0.000	0.000
45	A	49	PHE	0	0.010	0.021	25.597	-0.220	-0.220	0.000	0.000	0.000	0.000
46	A	50	SER	0	0.034	0.017	23.811	0.128	0.128	0.000	0.000	0.000	0.000
47	A	51	ALA	0	0.075	0.018	25.902	0.311	0.311	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.876	-0.938	25.188	-11.650	-11.650	0.000	0.000	0.000	0.000
49	A	53	PHE	0	-0.024	0.014	25.730	0.297	0.297	0.000	0.000	0.000	0.000
50	A	54	PHE	0	0.049	0.024	27.730	0.332	0.332	0.000	0.000	0.000	0.000
51	A	55	VAL	0	0.024	0.007	31.093	0.341	0.341	0.000	0.000	0.000	0.000
52	A	56	SER	0	-0.011	-0.025	29.050	0.275	0.275	0.000	0.000	0.000	0.000
53	A	57	CYS	0	-0.072	-0.023	30.541	0.182	0.182	0.000	0.000	0.000	0.000
54	A	58	ILE	0	-0.001	-0.005	33.219	0.300	0.300	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.742	0.852	34.305	8.737	8.737	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.856	0.944	32.263	10.025	10.025	0.000	0.000	0.000	0.000
57	A	61	TYR	0	-0.048	-0.065	34.583	0.063	0.063	0.000	0.000	0.000	0.000
58	A	62	ASN	0	-0.037	-0.022	38.724	0.179	0.179	0.000	0.000	0.000	0.000
59	A	63	LEU	0	0.022	0.016	38.136	0.211	0.211	0.000	0.000	0.000	0.000
60	A	64	GLN	0	-0.015	-0.011	40.244	0.267	0.267	0.000	0.000	0.000	0.000
61	A	65	PRO	0	-0.038	-0.009	41.520	-0.094	-0.094	0.000	0.000	0.000	0.000
62	A	66	ASN	0	-0.050	-0.033	43.299	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	67	LEU	0	0.001	0.028	41.390	0.092	0.092	0.000	0.000	0.000	0.000
64	A	68	SER	0	-0.006	-0.029	39.120	-0.230	-0.230	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.783	-0.911	34.013	-9.061	-9.061	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.964	-0.977	35.720	-8.595	-8.595	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.814	-0.879	36.652	-7.385	-7.385	0.000	0.000	0.000	0.000
68	A	72	VAL	0	-0.014	-0.001	35.807	0.083	0.083	0.000	0.000	0.000	0.000
69	A	73	LEU	0	-0.002	-0.005	31.899	-0.058	-0.058	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.881	-0.913	35.728	-7.834	-7.834	0.000	0.000	0.000	0.000
71	A	75	TYR	0	0.007	0.004	38.797	0.203	0.203	0.000	0.000	0.000	0.000
72	A	76	TYR	0	-0.099	-0.089	37.055	0.124	0.124	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.013	0.011	32.287	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	78	PHE	0	-0.001	-0.008	34.991	0.324	0.324	0.000	0.000	0.000	0.000
75	A	79	ALA	0	0.051	0.038	32.794	0.037	0.037	0.000	0.000	0.000	0.000
76	A	80	LYS	1	0.814	0.891	34.195	8.175	8.175	0.000	0.000	0.000	0.000
77	A	81	GLY	0	-0.022	-0.002	37.057	0.164	0.164	0.000	0.000	0.000	0.000
78	A	82	GLY	0	-0.006	0.001	38.529	0.117	0.117	0.000	0.000	0.000	0.000
79	A	83	LYS	1	0.815	0.891	42.078	6.859	6.859	0.000	0.000	0.000	0.000
80	A	84	SER	0	0.031	0.020	43.458	0.085	0.085	0.000	0.000	0.000	0.000
81	A	85	LEU	0	0.074	0.045	39.105	-0.066	-0.066	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.036	0.015	41.747	-0.071	-0.071	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.885	-0.942	43.449	-7.166	-7.166	0.000	0.000	0.000	0.000
84	A	88	PHE	0	0.031	0.013	34.821	0.018	0.018	0.000	0.000	0.000	0.000
85	A	89	VAL	0	-0.003	0.003	39.798	-0.136	-0.136	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.913	-0.967	41.525	-7.044	-7.044	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.740	0.870	39.316	7.978	7.978	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.056	0.019	37.708	-0.098	-0.098	0.000	0.000	0.000	0.000
89	A	93	ILE	0	-0.007	-0.008	38.771	-0.104	-0.104	0.000	0.000	0.000	0.000
90	A	94	LYS	1	0.876	0.956	40.768	7.295	7.295	0.000	0.000	0.000	0.000
91	A	95	VAL	0	0.050	0.023	34.507	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	96	ALA	0	0.043	0.021	36.909	-0.151	-0.151	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.829	-0.884	38.504	-7.649	-7.649	0.000	0.000	0.000	0.000
94	A	98	ILE	0	-0.006	0.006	32.284	0.040	0.040	0.000	0.000	0.000	0.000
95	A	99	PHE	0	-0.028	0.010	33.099	-0.207	-0.207	0.000	0.000	0.000	0.000
96	A	100	HIS	1	0.857	0.911	36.488	8.427	8.427	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.788	-0.874	35.152	-8.959	-8.959	0.000	0.000	0.000	0.000
98	A	102	TYR	0	0.083	0.017	34.242	-0.176	-0.176	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.901	-0.933	31.480	-10.070	-10.070	0.000	0.000	0.000	0.000
100	A	104	VAL	0	-0.026	-0.008	30.137	-0.461	-0.461	0.000	0.000	0.000	0.000
101	A	105	ILE	0	-0.005	0.000	30.086	-0.284	-0.284	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.812	-0.881	26.811	-12.321	-12.321	0.000	0.000	0.000	0.000
103	A	107	ASP	-1	-0.868	-0.961	25.071	-13.335	-13.335	0.000	0.000	0.000	0.000
104	A	108	LEU	0	-0.022	0.012	25.118	-0.522	-0.522	0.000	0.000	0.000	0.000
105	A	109	ALA	0	0.022	0.007	25.161	-0.463	-0.463	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.808	0.901	21.961	12.861	12.861	0.000	0.000	0.000	0.000
107	A	111	HIS	0	-0.050	-0.035	20.644	-1.291	-1.291	0.000	0.000	0.000	0.000
108	A	112	ALA	0	-0.017	0.010	20.918	-0.602	-0.602	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.021	0.004	17.724	-0.570	-0.570	0.000	0.000	0.000	0.000
110	A	114	PHE	0	0.048	0.014	13.204	-1.140	-1.140	0.000	0.000	0.000	0.000
111	A	115	ASN	0	-0.068	-0.048	15.907	-1.596	-1.596	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.856	0.925	16.936	13.704	13.704	0.000	0.000	0.000	0.000
113	A	117	TYR	0	0.041	0.020	8.381	-0.484	-0.484	0.000	0.000	0.000	0.000
114	A	118	LYS	1	0.840	0.932	12.467	16.733	16.733	0.000	0.000	0.000	0.000
115	A	119	GLU	-1	-0.885	-0.960	13.551	-15.926	-15.926	0.000	0.000	0.000	0.000
116	A	120	GLY	0	0.037	0.008	12.608	0.410	0.410	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.053	-0.024	13.507	0.616	0.616	0.000	0.000	0.000	0.000
118	A	122	VAL	0	-0.006	-0.005	11.754	-1.151	-1.151	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.015	-0.009	14.380	-0.076	-0.076	0.000	0.000	0.000	0.000
120	A	124	MET	0	-0.017	0.003	18.020	0.213	0.213	0.000	0.000	0.000	0.000
121	A	125	GLU	-1	-0.716	-0.822	20.786	-11.987	-11.987	0.000	0.000	0.000	0.000
122	A	126	PHE	0	0.016	0.000	21.682	0.203	0.203	0.000	0.000	0.000	0.000
123	A	127	ARG	1	0.784	0.865	25.935	10.650	10.650	0.000	0.000	0.000	0.000
124	A	128	TYR	0	0.020	-0.015	29.782	0.023	0.023	0.000	0.000	0.000	0.000
125	A	129	SER	0	0.023	-0.002	32.444	0.181	0.181	0.000	0.000	0.000	0.000
126	A	130	PRO	0	0.018	-0.011	35.865	0.033	0.033	0.000	0.000	0.000	0.000
127	A	131	THR	0	0.009	0.002	37.398	0.136	0.136	0.000	0.000	0.000	0.000
128	A	132	PHE	0	-0.044	-0.016	35.458	0.203	0.203	0.000	0.000	0.000	0.000
129	A	133	VAL	0	0.026	0.001	34.347	0.026	0.026	0.000	0.000	0.000	0.000
130	A	134	ALA	0	-0.015	-0.002	37.654	0.085	0.085	0.000	0.000	0.000	0.000
131	A	135	PHE	0	-0.042	-0.031	40.831	0.159	0.159	0.000	0.000	0.000	0.000
132	A	136	LYS	1	0.805	0.922	41.176	7.874	7.874	0.000	0.000	0.000	0.000
133	A	137	TYR	0	-0.034	-0.041	39.774	0.206	0.206	0.000	0.000	0.000	0.000
134	A	138	ASN	0	-0.085	-0.033	43.238	0.146	0.146	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.028	0.007	38.001	0.041	0.041	0.000	0.000	0.000	0.000
136	A	140	ASP	-1	-0.840	-0.928	40.181	-7.989	-7.989	0.000	0.000	0.000	0.000
137	A	141	ILE	0	0.040	0.011	38.215	-0.253	-0.253	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.806	-0.889	36.699	-8.885	-8.885	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.025	-0.006	35.414	-0.305	-0.305	0.000	0.000	0.000	0.000
140	A	144	ILE	0	-0.007	0.003	34.231	-0.313	-0.313	0.000	0.000	0.000	0.000
141	A	145	HIS	0	-0.019	-0.003	31.451	-0.299	-0.299	0.000	0.000	0.000	0.000
142	A	146	GLN	0	-0.034	-0.014	30.826	-0.370	-0.370	0.000	0.000	0.000	0.000
143	A	147	ALA	0	0.005	0.004	29.804	-0.419	-0.419	0.000	0.000	0.000	0.000
144	A	148	ILE	0	0.022	0.008	27.762	-0.535	-0.535	0.000	0.000	0.000	0.000
145	A	149	VAL	0	0.006	0.000	26.399	-0.611	-0.611	0.000	0.000	0.000	0.000
146	A	150	LYS	1	0.766	0.865	25.104	11.440	11.440	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.023	0.000	24.186	-0.570	-0.570	0.000	0.000	0.000	0.000
148	A	152	ILE	0	0.012	-0.003	21.369	-0.755	-0.755	0.000	0.000	0.000	0.000
149	A	153	LYS	1	0.894	0.965	20.410	12.725	12.725	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.791	-0.887	19.608	-14.231	-14.231	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.021	0.003	17.094	-0.939	-0.939	0.000	0.000	0.000	0.000
152	A	156	VAL	0	-0.004	-0.015	15.818	-1.424	-1.424	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.940	-0.975	14.844	-17.044	-17.044	0.000	0.000	0.000	0.000
154	A	158	LEU	0	-0.026	-0.004	14.491	-1.143	-1.143	0.000	0.000	0.000	0.000
155	A	159	LEU	0	-0.052	-0.023	11.678	-1.647	-1.647	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.921	-0.954	9.233	-32.947	-32.947	0.000	0.000	0.000	0.000
157	A	161	HIS	0	-0.017	-0.021	10.545	-2.451	-2.451	0.000	0.000	0.000	0.000
158	A	162	LYS	1	0.805	0.915	5.942	39.228	39.228	0.000	0.000	0.000	0.000
159	A	163	ILE	0	-0.037	-0.008	10.732	0.199	0.199	0.000	0.000	0.000	0.000
160	A	164	HIS	0	-0.023	-0.004	13.391	1.843	1.843	0.000	0.000	0.000	0.000
161	A	165	VAL	0	0.007	-0.008	17.050	0.477	0.477	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.012	-0.001	20.399	0.175	0.175	0.000	0.000	0.000	0.000
163	A	167	LEU	0	0.018	0.014	23.994	0.055	0.055	0.000	0.000	0.000	0.000
164	A	168	MET	0	-0.038	-0.006	27.445	0.127	0.127	0.000	0.000	0.000	0.000
165	A	169	CYS	0	-0.038	-0.002	30.482	0.094	0.094	0.000	0.000	0.000	0.000
166	A	170	ILE	0	-0.023	-0.012	32.863	0.124	0.124	0.000	0.000	0.000	0.000
167	A	171	GLY	0	0.044	0.003	36.234	0.112	0.112	0.000	0.000	0.000	0.000
168	A	172	ASP	-1	-0.826	-0.877	38.997	-8.071	-8.071	0.000	0.000	0.000	0.000
169	A	173	THR	0	-0.030	-0.031	40.967	0.235	0.235	0.000	0.000	0.000	0.000
170	A	174	GLY	0	0.052	0.015	43.510	-0.103	-0.103	0.000	0.000	0.000	0.000
171	A	175	HIS	1	0.835	0.916	41.331	7.705	7.705	0.000	0.000	0.000	0.000
172	A	176	GLU	-1	-0.872	-0.940	45.326	-6.534	-6.534	0.000	0.000	0.000	0.000
173	A	177	ALA	0	-0.009	-0.007	45.501	-0.181	-0.181	0.000	0.000	0.000	0.000
174	A	178	ALA	0	-0.009	0.022	43.882	-0.133	-0.133	0.000	0.000	0.000	0.000
175	A	179	ASN	0	0.022	-0.003	43.853	0.169	0.169	0.000	0.000	0.000	0.000
176	A	180	ILE	0	0.034	0.037	42.820	-0.193	-0.193	0.000	0.000	0.000	0.000
177	A	181	LYS	1	0.885	0.927	43.119	6.756	6.756	0.000	0.000	0.000	0.000
178	A	182	ALA	0	0.013	0.002	44.153	-0.095	-0.095	0.000	0.000	0.000	0.000
179	A	183	SER	0	0.011	-0.004	39.356	-0.191	-0.191	0.000	0.000	0.000	0.000
180	A	184	ALA	0	0.016	0.018	39.291	-0.233	-0.233	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.837	-0.910	40.373	-7.272	-7.272	0.000	0.000	0.000	0.000
182	A	186	PHE	0	-0.036	-0.025	35.372	-0.068	-0.068	0.000	0.000	0.000	0.000
183	A	187	CYS	0	0.022	0.000	35.600	-0.284	-0.284	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.036	-0.006	36.037	-0.230	-0.230	0.000	0.000	0.000	0.000
185	A	189	LYS	1	0.817	0.897	37.785	7.944	7.944	0.000	0.000	0.000	0.000
186	A	190	HIS	1	0.811	0.903	33.478	9.162	9.162	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.930	0.981	33.011	8.966	8.966	0.000	0.000	0.000	0.000
188	A	192	ALA	0	-0.049	-0.019	30.683	-0.164	-0.164	0.000	0.000	0.000	0.000
189	A	193	ASP	-1	-0.838	-0.902	28.547	-10.981	-10.981	0.000	0.000	0.000	0.000
190	A	194	PHE	0	-0.075	-0.039	28.449	-0.325	-0.325	0.000	0.000	0.000	0.000
191	A	195	VAL	0	0.008	0.002	26.251	0.195	0.195	0.000	0.000	0.000	0.000
192	A	196	GLY	0	0.025	0.004	29.545	0.105	0.105	0.000	0.000	0.000	0.000
193	A	197	PHE	0	-0.027	-0.023	32.043	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	198	ASP	-1	-0.681	-0.839	33.999	-9.229	-9.229	0.000	0.000	0.000	0.000
195	A	199	HIS	1	0.811	0.904	36.096	7.932	7.932	0.000	0.000	0.000	0.000
196	A	200	GLY	0	0.068	0.037	37.453	-0.038	-0.038	0.000	0.000	0.000	0.000
197	A	201	GLY	0	-0.013	-0.010	38.378	0.196	0.196	0.000	0.000	0.000	0.000
198	A	202	HIS	0	0.047	0.019	40.600	-0.117	-0.117	0.000	0.000	0.000	0.000
199	A	203	GLU	-1	-0.738	-0.832	42.026	-7.575	-7.575	0.000	0.000	0.000	0.000
200	A	204	VAL	0	-0.001	-0.007	43.626	0.187	0.187	0.000	0.000	0.000	0.000
201	A	205	ASP	-1	-0.787	-0.879	45.293	-6.646	-6.646	0.000	0.000	0.000	0.000
202	A	206	LEU	0	0.028	0.004	41.771	0.111	0.111	0.000	0.000	0.000	0.000
203	A	207	LYS	1	0.834	0.919	46.183	6.307	6.307	0.000	0.000	0.000	0.000
204	A	208	GLU	-1	-0.912	-0.938	48.960	-6.284	-6.284	0.000	0.000	0.000	0.000
205	A	209	TYR	0	-0.024	-0.031	46.077	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	210	LYS	1	0.868	0.920	46.426	6.402	6.402	0.000	0.000	0.000	0.000
207	A	211	GLU	-1	-0.886	-0.948	46.474	-6.480	-6.480	0.000	0.000	0.000	0.000
208	A	212	ILE	0	-0.040	-0.020	43.456	-0.075	-0.075	0.000	0.000	0.000	0.000
209	A	213	PHE	0	0.036	0.001	39.702	-0.175	-0.175	0.000	0.000	0.000	0.000
210	A	214	ASP	-1	-0.758	-0.843	42.076	-7.072	-7.072	0.000	0.000	0.000	0.000
211	A	215	TYR	0	0.004	0.013	43.407	-0.124	-0.124	0.000	0.000	0.000	0.000
212	A	216	VAL	0	-0.008	-0.001	38.152	-0.110	-0.110	0.000	0.000	0.000	0.000
213	A	217	ARG	1	0.789	0.872	38.680	7.321	7.321	0.000	0.000	0.000	0.000
214	A	218	GLU	-1	-0.930	-0.962	39.339	-7.212	-7.212	0.000	0.000	0.000	0.000
215	A	219	SER	0	-0.065	-0.034	40.208	0.043	0.043	0.000	0.000	0.000	0.000
216	A	220	GLY	0	-0.027	-0.017	37.166	-0.185	-0.185	0.000	0.000	0.000	0.000
217	A	221	VAL	0	-0.054	-0.027	33.759	-0.346	-0.346	0.000	0.000	0.000	0.000
218	A	222	PRO	0	0.036	0.039	31.581	0.303	0.303	0.000	0.000	0.000	0.000
219	A	223	LEU	0	-0.019	-0.020	34.327	-0.049	-0.049	0.000	0.000	0.000	0.000
220	A	224	SER	0	-0.024	-0.040	31.964	0.053	0.053	0.000	0.000	0.000	0.000
221	A	225	VAL	0	-0.008	0.004	34.519	-0.069	-0.069	0.000	0.000	0.000	0.000
222	A	226	HIS	0	-0.058	-0.030	34.476	-0.162	-0.162	0.000	0.000	0.000	0.000
223	A	227	ALA	0	-0.020	-0.014	37.815	0.255	0.255	0.000	0.000	0.000	0.000
224	A	228	GLY	0	0.003	-0.014	39.156	-0.157	-0.157	0.000	0.000	0.000	0.000
225	A	229	GLU	-1	-0.869	-0.942	37.329	-8.640	-8.640	0.000	0.000	0.000	0.000
226	A	230	ASP	-1	-0.819	-0.896	39.781	-7.128	-7.128	0.000	0.000	0.000	0.000
227	A	231	VAL	0	-0.017	-0.007	42.517	0.152	0.152	0.000	0.000	0.000	0.000
228	A	232	THR	0	-0.117	-0.074	45.097	0.215	0.215	0.000	0.000	0.000	0.000
229	A	233	LEU	0	0.006	0.020	45.392	0.203	0.203	0.000	0.000	0.000	0.000
230	A	234	PRO	0	-0.006	-0.004	48.849	-0.026	-0.026	0.000	0.000	0.000	0.000
231	A	235	ASN	0	-0.045	-0.027	49.981	0.010	0.010	0.000	0.000	0.000	0.000
232	A	236	LEU	0	0.087	0.045	44.907	-0.097	-0.097	0.000	0.000	0.000	0.000
233	A	237	ASN	0	-0.005	-0.010	46.407	-0.116	-0.116	0.000	0.000	0.000	0.000
234	A	238	THR	0	-0.010	-0.021	43.948	0.010	0.010	0.000	0.000	0.000	0.000
235	A	239	LEU	0	0.042	0.034	40.240	-0.124	-0.124	0.000	0.000	0.000	0.000
236	A	240	TYR	0	-0.051	-0.047	43.441	-0.110	-0.110	0.000	0.000	0.000	0.000
237	A	241	SER	0	-0.026	-0.054	45.957	0.025	0.025	0.000	0.000	0.000	0.000
238	A	242	ALA	0	0.014	0.016	40.503	-0.032	-0.032	0.000	0.000	0.000	0.000
239	A	243	ILE	0	0.026	0.010	40.244	-0.100	-0.100	0.000	0.000	0.000	0.000
240	A	244	GLN	0	-0.006	-0.009	42.289	0.075	0.075	0.000	0.000	0.000	0.000
241	A	245	VAL	0	-0.070	-0.023	45.698	0.075	0.075	0.000	0.000	0.000	0.000
242	A	246	LEU	0	-0.010	-0.010	41.498	0.027	0.027	0.000	0.000	0.000	0.000
243	A	247	LYS	1	0.807	0.917	41.444	6.938	6.938	0.000	0.000	0.000	0.000
244	A	248	VAL	0	-0.015	-0.003	36.970	-0.132	-0.132	0.000	0.000	0.000	0.000
245	A	249	GLU	-1	-0.898	-0.949	32.688	-9.536	-9.536	0.000	0.000	0.000	0.000
246	A	250	ARG	1	0.703	0.814	27.602	10.850	10.850	0.000	0.000	0.000	0.000
247	A	251	ILE	0	0.003	-0.002	33.502	0.264	0.264	0.000	0.000	0.000	0.000
248	A	252	GLY	0	0.044	0.028	33.092	-0.263	-0.263	0.000	0.000	0.000	0.000
249	A	253	HIS	0	0.052	0.027	33.074	0.336	0.336	0.000	0.000	0.000	0.000
250	A	254	GLY	0	0.026	0.004	34.577	-0.091	-0.091	0.000	0.000	0.000	0.000
251	A	255	ILE	0	0.002	0.000	35.353	0.137	0.137	0.000	0.000	0.000	0.000
252	A	256	ARG	1	0.733	0.813	37.776	7.107	7.107	0.000	0.000	0.000	0.000
253	A	257	VAL	0	0.002	-0.001	38.929	0.213	0.213	0.000	0.000	0.000	0.000
254	A	258	ALA	0	-0.023	-0.011	39.598	0.126	0.126	0.000	0.000	0.000	0.000
255	A	259	GLU	-1	-0.826	-0.874	41.441	-6.918	-6.918	0.000	0.000	0.000	0.000
256	A	260	SER	0	-0.023	-0.012	44.384	0.206	0.206	0.000	0.000	0.000	0.000
257	A	261	GLN	0	-0.022	-0.020	43.605	-0.152	-0.152	0.000	0.000	0.000	0.000
258	A	262	GLU	-1	-0.842	-0.897	44.794	-6.555	-6.555	0.000	0.000	0.000	0.000
259	A	263	LEU	0	-0.005	-0.007	42.679	-0.109	-0.109	0.000	0.000	0.000	0.000
260	A	264	ILE	0	0.007	0.009	39.728	-0.222	-0.222	0.000	0.000	0.000	0.000
261	A	265	ASP	-1	-0.869	-0.931	40.166	-7.359	-7.359	0.000	0.000	0.000	0.000
262	A	266	MET	0	-0.060	-0.017	41.620	-0.112	-0.112	0.000	0.000	0.000	0.000
263	A	267	VAL	0	0.011	-0.009	37.184	-0.102	-0.102	0.000	0.000	0.000	0.000
264	A	268	LYS	1	0.850	0.941	36.820	7.741	7.741	0.000	0.000	0.000	0.000
265	A	269	GLU	-1	-0.905	-0.933	37.565	-7.557	-7.557	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.842	0.909	38.720	7.336	7.336	0.000	0.000	0.000	0.000
267	A	271	ASN	0	-0.001	0.003	31.554	-0.335	-0.335	0.000	0.000	0.000	0.000
268	A	272	ILE	0	-0.007	0.007	33.443	-0.286	-0.286	0.000	0.000	0.000	0.000
269	A	273	LEU	0	-0.039	-0.011	27.467	-0.033	-0.033	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.012	-0.009	31.945	0.110	0.110	0.000	0.000	0.000	0.000
271	A	275	GLU	-1	-0.716	-0.810	29.292	-10.685	-10.685	0.000	0.000	0.000	0.000
272	A	276	VAL	0	0.019	0.008	30.149	0.176	0.176	0.000	0.000	0.000	0.000
273	A	277	CYS	0	0.006	0.021	29.032	-0.548	-0.548	0.000	0.000	0.000	0.000
274	A	278	PRO	0	-0.006	-0.012	28.341	0.328	0.328	0.000	0.000	0.000	0.000
275	A	279	ILE	0	0.004	-0.008	27.734	0.413	0.413	0.000	0.000	0.000	0.000
276	A	280	SER	0	-0.014	-0.009	31.514	0.416	0.416	0.000	0.000	0.000	0.000
277	A	281	ASN	0	0.035	-0.002	33.416	0.204	0.204	0.000	0.000	0.000	0.000
278	A	282	VAL	0	0.001	0.008	35.019	0.296	0.296	0.000	0.000	0.000	0.000
279	A	283	LEU	0	-0.025	-0.009	33.098	0.305	0.305	0.000	0.000	0.000	0.000
280	A	284	LEU	0	-0.006	-0.014	36.324	0.281	0.281	0.000	0.000	0.000	0.000
281	A	285	LYS	1	0.782	0.907	39.327	8.009	8.009	0.000	0.000	0.000	0.000
282	A	286	ASN	0	0.008	0.004	38.841	0.353	0.353	0.000	0.000	0.000	0.000
283	A	287	ALA	0	0.008	0.000	37.263	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.920	0.954	39.364	6.940	6.940	0.000	0.000	0.000	0.000
285	A	289	SER	0	-0.007	-0.011	38.351	0.019	0.019	0.000	0.000	0.000	0.000
286	A	290	MET	0	0.035	0.017	31.414	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	291	ASP	-1	-0.832	-0.902	34.937	-8.577	-8.577	0.000	0.000	0.000	0.000
288	A	292	THR	0	-0.057	-0.022	36.563	0.145	0.145	0.000	0.000	0.000	0.000
289	A	293	HIS	0	-0.007	0.002	34.218	0.196	0.196	0.000	0.000	0.000	0.000
290	A	294	PRO	0	0.036	0.004	36.119	-0.092	-0.092	0.000	0.000	0.000	0.000
291	A	295	ILE	0	0.024	0.013	29.446	0.042	0.042	0.000	0.000	0.000	0.000
292	A	296	ARG	1	0.800	0.902	30.411	9.423	9.423	0.000	0.000	0.000	0.000
293	A	297	GLN	0	-0.003	-0.003	34.527	0.011	0.011	0.000	0.000	0.000	0.000
294	A	298	LEU	0	-0.013	-0.012	35.156	0.070	0.070	0.000	0.000	0.000	0.000
295	A	299	TYR	0	-0.053	-0.052	28.299	-0.109	-0.109	0.000	0.000	0.000	0.000
296	A	300	ASP	-1	-0.817	-0.905	33.470	-8.905	-8.905	0.000	0.000	0.000	0.000
297	A	301	ALA	0	-0.049	-0.011	35.830	0.154	0.154	0.000	0.000	0.000	0.000
298	A	302	GLY	0	-0.026	-0.017	34.515	0.161	0.161	0.000	0.000	0.000	0.000
299	A	303	VAL	0	-0.031	-0.019	34.253	0.006	0.006	0.000	0.000	0.000	0.000
300	A	304	LYS	1	0.843	0.939	28.982	10.147	10.147	0.000	0.000	0.000	0.000
301	A	305	VAL	0	0.020	0.004	29.055	0.183	0.183	0.000	0.000	0.000	0.000
302	A	306	SER	0	0.034	0.016	25.058	-0.198	-0.198	0.000	0.000	0.000	0.000
303	A	307	VAL	0	0.017	0.007	24.110	0.412	0.412	0.000	0.000	0.000	0.000
304	A	308	ASN	0	-0.065	-0.048	24.201	-0.890	-0.890	0.000	0.000	0.000	0.000
305	A	309	SER	0	0.014	-0.034	24.496	0.237	0.237	0.000	0.000	0.000	0.000
306	A	310	ASP	-1	-0.782	-0.880	26.498	-9.578	-9.578	0.000	0.000	0.000	0.000
307	A	311	ASP	-1	-0.828	-0.915	29.458	-10.023	-10.023	0.000	0.000	0.000	0.000
308	A	312	PRO	0	0.022	-0.004	25.080	0.195	0.195	0.000	0.000	0.000	0.000
309	A	313	GLY	0	0.022	0.000	27.398	0.028	0.028	0.000	0.000	0.000	0.000
310	A	314	MET	0	-0.033	-0.006	29.510	0.308	0.308	0.000	0.000	0.000	0.000
311	A	315	PHE	0	0.017	-0.018	30.122	0.328	0.328	0.000	0.000	0.000	0.000
312	A	316	LEU	0	-0.030	-0.008	28.331	0.098	0.098	0.000	0.000	0.000	0.000
313	A	317	THR	0	-0.021	0.009	26.185	-0.067	-0.067	0.000	0.000	0.000	0.000
314	A	318	ASN	0	-0.015	-0.016	20.704	-0.781	-0.781	0.000	0.000	0.000	0.000
315	A	319	ILE	0	-0.003	0.003	19.262	0.312	0.312	0.000	0.000	0.000	0.000
316	A	320	ASN	0	-0.062	-0.042	17.068	-0.037	-0.037	0.000	0.000	0.000	0.000
317	A	321	ASP	-1	-0.781	-0.856	20.804	-12.534	-12.534	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.775	-0.906	24.390	-11.020	-11.020	0.000	0.000	0.000	0.000
319	A	323	TYR	0	0.008	0.009	20.813	0.097	0.097	0.000	0.000	0.000	0.000
320	A	324	GLU	-1	-0.737	-0.833	23.467	-11.571	-11.571	0.000	0.000	0.000	0.000
321	A	325	GLU	-1	-0.877	-0.937	24.621	-9.597	-9.597	0.000	0.000	0.000	0.000
322	A	326	LEU	0	0.030	0.003	26.379	0.398	0.398	0.000	0.000	0.000	0.000
323	A	327	TYR	0	-0.014	-0.008	24.722	0.211	0.211	0.000	0.000	0.000	0.000
324	A	328	THR	0	-0.062	-0.061	26.848	0.329	0.329	0.000	0.000	0.000	0.000
325	A	329	HIS	1	0.752	0.865	29.196	9.694	9.694	0.000	0.000	0.000	0.000
326	A	330	LEU	0	-0.012	0.009	30.764	0.272	0.272	0.000	0.000	0.000	0.000
327	A	331	ASN	0	-0.010	0.007	29.336	-0.024	-0.024	0.000	0.000	0.000	0.000
328	A	332	PHE	0	-0.014	-0.006	26.280	0.053	0.053	0.000	0.000	0.000	0.000
329	A	333	THR	0	-0.019	-0.029	24.925	-0.362	-0.362	0.000	0.000	0.000	0.000
330	A	334	LEU	0	0.013	0.000	18.271	-0.270	-0.270	0.000	0.000	0.000	0.000
331	A	335	GLU	-1	-0.842	-0.937	20.942	-13.377	-13.377	0.000	0.000	0.000	0.000
332	A	336	ASP	-1	-0.786	-0.836	22.995	-10.870	-10.870	0.000	0.000	0.000	0.000
333	A	337	PHE	0	-0.001	-0.012	20.924	-0.096	-0.096	0.000	0.000	0.000	0.000
334	A	338	MET	0	-0.005	0.015	15.676	-0.353	-0.353	0.000	0.000	0.000	0.000
335	A	339	LYS	1	0.892	0.948	20.433	10.745	10.745	0.000	0.000	0.000	0.000
336	A	340	MET	0	-0.013	-0.001	23.687	0.224	0.224	0.000	0.000	0.000	0.000
337	A	341	ASN	0	0.005	-0.007	19.070	-0.075	-0.075	0.000	0.000	0.000	0.000
338	A	342	GLU	-1	-0.756	-0.852	20.764	-14.214	-14.214	0.000	0.000	0.000	0.000
339	A	343	TRP	0	0.003	-0.018	21.699	0.331	0.331	0.000	0.000	0.000	0.000
340	A	344	ALA	0	0.005	0.005	22.535	0.356	0.356	0.000	0.000	0.000	0.000
341	A	345	LEU	0	-0.005	0.006	18.204	0.088	0.088	0.000	0.000	0.000	0.000
342	A	346	GLU	-1	-0.921	-0.974	22.007	-11.308	-11.308	0.000	0.000	0.000	0.000
343	A	347	LYS	1	0.797	0.889	25.242	10.026	10.026	0.000	0.000	0.000	0.000
344	A	348	SER	0	-0.020	-0.007	23.563	0.155	0.155	0.000	0.000	0.000	0.000
345	A	349	PHE	0	0.002	-0.014	25.517	0.126	0.126	0.000	0.000	0.000	0.000
346	A	350	MET	0	-0.040	-0.002	20.010	-0.117	-0.117	0.000	0.000	0.000	0.000
347	A	351	ASP	-1	-0.797	-0.912	23.575	-12.780	-12.780	0.000	0.000	0.000	0.000
348	A	352	SER	0	0.052	0.029	22.773	-0.523	-0.523	0.000	0.000	0.000	0.000
349	A	353	ASN	0	-0.060	-0.031	22.013	-0.509	-0.509	0.000	0.000	0.000	0.000
350	A	354	ILE	0	-0.030	-0.012	17.877	-0.922	-0.922	0.000	0.000	0.000	0.000
351	A	355	LYS	1	0.822	0.905	17.954	11.577	11.577	0.000	0.000	0.000	0.000
352	A	356	ASP	-1	-0.869	-0.940	18.747	-14.266	-14.266	0.000	0.000	0.000	0.000
353	A	357	LYS	1	0.837	0.919	14.942	16.515	16.515	0.000	0.000	0.000	0.000
354	A	358	ILE	0	0.008	0.008	14.161	-1.362	-1.362	0.000	0.000	0.000	0.000
355	A	359	LYS	1	0.906	0.940	14.646	13.184	13.184	0.000	0.000	0.000	0.000
356	A	360	ASN	0	-0.022	-0.022	15.494	0.033	0.033	0.000	0.000	0.000	0.000
357	A	361	LEU	0	-0.051	0.001	7.901	-1.033	-1.033	0.000	0.000	0.000	0.000
358	A	362	TYR	0	-0.070	-0.059	8.659	-1.889	-1.889	0.000	0.000	0.000	0.000
359	A	363	PHE	-1	-0.848	-0.895	12.921	-16.309	-16.309	0.000	0.000	0.000	0.000

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