FMO DATABASE

FMODB ID: 4QK8N

Calculation Name: 1I32-A-Xray547

Preferred Name:

Target Type:

Ligand Name: n-naphthalen-1-ylmethyl-2'-[3,5-dimethoxybenzamido]-2'-deoxy-adenosine

Ligand 3-letter code: NMD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1I32

Chain ID: A

ChEMBL ID:

UniProt ID: Q27890

Base Structure: X-ray

Registration Date: 2025-10-03

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	358
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5486041.888753
FMO2-HF: Nuclear repulsion	5349931.547708
FMO2-HF: Total energy	-136110.341045
FMO2-MP2: Total energy	-136505.910595

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:1:ALA)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
16.719	17.596	-0.009	-0.276	-0.592	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.910

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	3	ILE	0	0.018	0.008	3.854	3.663	4.557	-0.008	-0.267	-0.619	0.001
30	A	30	GLU	-1	-0.852	-0.909	4.891	-56.045	-56.062	-0.001	-0.009	0.027	0.000
4	A	4	LYS	1	0.944	0.993	5.245	40.156	40.156	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.005	0.000	8.220	2.207	2.207	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.016	0.011	11.835	0.309	0.309	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.042	-0.005	15.310	0.336	0.336	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.009	-0.025	18.717	0.459	0.459	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.030	0.015	21.783	0.351	0.351	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.010	-0.009	20.860	-0.353	-0.353	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.039	0.021	25.096	0.386	0.386	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.737	0.822	26.416	10.498	10.498	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.028	0.019	23.981	-0.289	-0.289	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.092	0.046	22.133	-0.520	-0.520	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.852	0.942	21.403	11.050	11.050	0.000	0.000	0.000	0.000
16	A	16	MET	0	0.007	0.010	22.241	-0.385	-0.385	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.002	0.000	17.959	-0.451	-0.451	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.037	0.004	15.719	-0.815	-0.815	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.012	-0.010	17.857	-0.510	-0.510	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.025	0.024	18.942	-0.129	-0.129	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.011	-0.004	12.606	-0.562	-0.562	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.070	-0.033	14.403	-1.224	-1.224	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.955	-0.981	16.529	-14.988	-14.988	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.037	-0.029	14.983	0.124	0.124	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.005	0.013	14.236	-0.706	-0.706	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.029	-0.024	10.326	-1.597	-1.597	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.014	-0.001	9.613	-3.023	-3.023	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.006	0.008	9.363	0.919	0.919	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.039	-0.020	6.835	-4.218	-4.218	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.041	-0.026	6.184	-4.779	-4.779	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.858	-0.928	7.358	-28.555	-28.555	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.007	-0.009	9.171	0.933	0.933	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.043	0.033	10.727	1.739	1.739	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.015	-0.019	13.255	1.552	1.552	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	0.004	16.816	-0.457	-0.457	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.003	0.010	19.819	0.557	0.557	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.804	-0.903	22.324	-11.383	-11.383	0.000	0.000	0.000	0.000
39	A	39	MET	0	0.026	0.019	26.009	0.083	0.083	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.039	-0.010	29.026	0.307	0.307	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.046	0.002	25.736	-0.253	-0.253	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.016	0.022	26.816	-0.435	-0.435	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.083	0.017	24.588	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.909	-0.959	26.229	-10.299	-10.299	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.014	-0.008	29.089	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.007	-0.010	24.963	0.025	0.025	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.054	0.017	25.567	-0.204	-0.204	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.049	-0.024	26.508	0.056	0.056	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.033	-0.038	28.212	-0.304	-0.304	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.041	0.000	20.635	-0.142	-0.142	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.872	0.943	25.947	11.293	11.293	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.011	-0.003	27.953	0.206	0.206	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.750	-0.842	28.911	-10.812	-10.812	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.031	-0.029	30.990	0.019	0.019	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.019	-0.001	31.439	0.267	0.267	0.000	0.000	0.000	0.000
56	A	56	HIS	1	0.773	0.851	27.354	11.316	11.316	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.017	0.028	28.661	-0.218	-0.218	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.902	0.947	28.363	9.876	9.876	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.020	0.009	23.042	-0.085	-0.085	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.948	0.967	21.409	12.573	12.573	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.042	0.025	19.315	-0.240	-0.240	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.008	0.011	21.143	0.533	0.533	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.006	-0.010	21.239	-0.685	-0.685	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.923	-0.969	22.675	-12.129	-12.129	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.028	-0.005	23.206	-0.512	-0.512	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.023	0.008	21.975	0.379	0.379	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.881	0.929	24.893	9.895	9.895	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.081	-0.075	22.737	-0.299	-0.299	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.005	-0.004	23.687	-0.154	-0.154	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.007	-0.006	26.737	0.109	0.109	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.001	0.000	29.881	0.159	0.159	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.005	0.024	28.143	0.270	0.270	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.796	-0.872	31.272	-9.667	-9.667	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.072	-0.060	31.439	-0.045	-0.045	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.008	0.006	26.758	-0.239	-0.239	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.727	-0.821	24.696	-12.642	-12.642	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.035	-0.031	19.398	-0.646	-0.646	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.019	0.013	19.913	0.616	0.616	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.004	0.000	18.705	-0.949	-0.949	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.005	-0.004	17.291	0.850	0.850	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.000	-0.009	16.135	-0.230	-0.230	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.032	0.025	16.345	-0.636	-0.636	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.010	0.009	9.978	-0.327	-0.327	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.925	0.949	14.291	16.731	16.731	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.009	0.019	14.659	-0.966	-0.966	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.817	0.902	16.933	15.203	15.203	0.000	0.000	0.000	0.000
87	A	87	CYS	0	-0.027	0.012	19.206	-0.097	-0.097	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.032	-0.028	19.747	0.371	0.371	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.889	0.937	22.956	10.622	10.622	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.017	-0.006	25.409	-0.206	-0.206	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.002	0.006	25.786	0.667	0.667	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.934	0.956	27.894	8.769	8.769	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.008	-0.028	27.792	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.000	0.003	23.313	-0.115	-0.115	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.021	-0.003	22.872	-0.475	-0.475	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.871	-0.910	24.033	-10.902	-10.902	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.039	-0.016	20.857	0.031	0.031	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.010	-0.003	19.688	-0.302	-0.302	0.000	0.000	0.000	0.000
99	A	99	TRP	0	-0.005	-0.029	15.630	-0.889	-0.889	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.070	0.039	14.621	-1.188	-1.188	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.899	0.951	14.751	14.104	14.104	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.073	-0.036	14.547	0.220	0.220	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.015	0.026	10.829	-1.239	-1.239	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.062	-0.036	9.747	-2.393	-2.393	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.860	-0.929	7.710	-29.078	-29.078	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.042	-0.075	8.298	1.224	1.224	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.039	0.013	12.789	-0.058	-0.058	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.010	-0.004	15.310	0.522	0.522	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.765	-0.842	18.299	-12.471	-12.471	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.004	-0.014	21.785	0.072	0.072	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.058	-0.054	24.199	0.646	0.646	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.030	-0.012	27.099	0.438	0.438	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.039	-0.021	28.921	0.381	0.381	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.009	-0.009	25.818	0.311	0.311	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.001	0.008	26.456	-0.350	-0.350	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.854	-0.948	28.195	-9.958	-9.958	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.847	0.916	24.578	11.610	11.610	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.044	0.022	25.932	-0.371	-0.371	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.898	0.957	27.462	9.652	9.652	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.014	0.010	22.948	-0.264	-0.264	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.807	-0.898	22.310	-12.721	-12.721	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.006	-0.003	22.760	-0.151	-0.151	0.000	0.000	0.000	0.000
123	A	123	HIS	0	0.020	0.000	18.979	-0.357	-0.357	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.013	0.002	17.620	-0.360	-0.360	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.929	0.969	19.267	11.172	11.172	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.040	0.039	20.666	0.284	0.284	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.041	-0.026	17.337	-0.382	-0.382	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.020	0.000	14.514	-1.013	-1.013	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.887	0.958	9.718	25.754	25.754	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.749	0.857	13.343	19.711	19.711	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.016	-0.001	15.424	-0.117	-0.117	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.005	0.003	16.207	0.402	0.402	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.005	-0.002	18.836	0.193	0.193	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.010	-0.007	21.867	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.025	-0.001	23.392	0.527	0.527	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.045	-0.009	26.165	-0.253	-0.253	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.023	0.026	26.287	0.061	0.061	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.061	-0.036	28.400	0.390	0.390	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.082	0.024	29.180	-0.318	-0.318	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.015	-0.004	29.309	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.003	0.006	24.415	-0.264	-0.264	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.843	0.926	22.334	12.893	12.893	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.015	-0.012	23.276	-0.340	-0.340	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.023	-0.014	19.642	0.078	0.078	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.001	0.005	23.391	0.084	0.084	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.010	0.010	16.623	0.110	0.110	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.014	-0.003	21.444	0.373	0.373	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.048	-0.024	23.336	0.522	0.522	0.000	0.000	0.000	0.000
149	A	149	ASN	0	0.032	-0.014	24.270	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.089	0.055	18.280	0.540	0.540	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.021	-0.002	19.508	-1.054	-1.054	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.862	-0.908	21.092	-11.840	-11.840	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.095	-0.077	14.096	0.870	0.870	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.022	-0.003	18.377	-0.666	-0.666	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.039	0.027	14.013	0.474	0.474	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.064	0.039	15.950	-0.113	-0.113	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.038	-0.010	18.661	0.539	0.539	0.000	0.000	0.000	0.000
158	A	158	HIS	0	-0.023	-0.007	19.199	0.142	0.142	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.059	0.040	17.762	-1.547	-1.547	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.009	0.011	18.415	-0.429	-0.429	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.015	-0.011	18.454	0.630	0.630	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.038	-0.028	21.007	0.110	0.110	0.000	0.000	0.000	0.000
163	A	163	ASN	0	0.074	0.028	21.144	-0.294	-0.294	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.027	0.011	22.925	0.363	0.363	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.015	-0.010	26.798	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	CYS	-1	-0.716	-0.741	28.187	-10.496	-10.496	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.024	-0.040	29.146	0.102	0.102	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.066	-0.027	29.050	0.166	0.166	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.024	-0.024	24.633	-0.336	-0.336	0.000	0.000	0.000	0.000
170	A	170	CYS	0	0.021	0.045	27.860	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.029	0.015	30.875	0.117	0.117	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.001	-0.004	28.999	0.147	0.147	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.022	-0.002	27.301	0.112	0.112	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.017	0.022	29.793	0.111	0.111	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.020	-0.005	33.578	0.195	0.195	0.000	0.000	0.000	0.000
176	A	176	HIS	0	0.027	0.019	27.273	0.479	0.479	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.006	0.010	31.251	0.140	0.140	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.003	0.011	33.566	0.220	0.220	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.064	-0.046	34.632	0.187	0.187	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.917	0.969	29.598	10.380	10.380	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.830	-0.893	33.570	-9.431	-9.431	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.028	-0.011	36.727	0.318	0.318	0.000	0.000	0.000	0.000
183	A	183	PHE	0	0.004	0.016	38.399	0.223	0.223	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.011	0.005	40.102	0.215	0.215	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.007	-0.008	38.696	0.029	0.029	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.878	-0.912	41.905	-6.667	-6.667	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.008	-0.014	44.039	-0.035	-0.035	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.020	-0.001	41.811	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.003	0.005	42.490	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.035	-0.008	37.632	-0.141	-0.141	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.026	0.008	41.176	0.085	0.085	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.059	-0.032	36.360	-0.048	-0.048	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.038	0.025	39.349	0.161	0.161	0.000	0.000	0.000	0.000
194	A	194	HIS	1	0.778	0.826	33.279	9.107	9.107	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.064	0.040	35.810	0.292	0.292	0.000	0.000	0.000	0.000
196	A	196	TYR	0	0.000	0.030	37.376	-0.117	-0.117	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.015	-0.007	34.198	-0.200	-0.200	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.020	-0.001	33.939	0.225	0.225	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.040	-0.013	35.258	0.156	0.156	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.050	0.048	37.683	0.014	0.014	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.887	0.944	40.915	7.772	7.772	0.000	0.000	0.000	0.000
202	A	202	THR	0	0.029	0.019	42.619	0.040	0.040	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.033	0.017	44.942	0.105	0.105	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.816	-0.897	47.469	-6.546	-6.546	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.015	0.003	47.532	0.065	0.065	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.022	-0.011	45.784	0.008	0.008	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.023	-0.036	43.831	-0.265	-0.265	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.045	0.019	45.235	0.071	0.071	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.907	0.955	39.129	8.011	8.011	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.822	-0.918	42.727	-7.465	-7.465	0.000	0.000	0.000	0.000
211	A	211	TRP	0	0.017	0.021	44.554	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.931	0.984	46.509	6.658	6.658	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.056	0.024	43.159	0.009	0.009	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.032	-0.031	43.686	-0.134	-0.134	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.852	0.920	45.883	6.384	6.384	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.000	0.004	46.021	-0.174	-0.174	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.044	0.003	42.502	0.063	0.063	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.027	-0.016	43.696	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.002	0.002	45.129	0.074	0.074	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.045	-0.018	47.569	0.254	0.254	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.038	0.027	46.473	-0.176	-0.176	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.027	-0.013	44.627	0.136	0.136	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.045	-0.019	44.519	-0.169	-0.169	0.000	0.000	0.000	0.000
224	A	224	SER	0	0.001	0.005	41.691	-0.056	-0.056	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.050	0.018	41.689	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.044	0.012	36.258	-0.257	-0.257	0.000	0.000	0.000	0.000
227	A	227	GLY	0	-0.024	-0.011	35.278	0.138	0.138	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.006	-0.008	33.410	-0.120	-0.120	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.069	0.044	34.147	-0.181	-0.181	0.000	0.000	0.000	0.000
230	A	230	LYS	1	1.000	0.998	35.677	8.598	8.598	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.045	-0.021	30.952	-0.086	-0.086	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.077	0.040	31.349	-0.303	-0.303	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.050	0.036	32.571	-0.095	-0.095	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.143	-0.092	30.040	0.210	0.210	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.025	0.006	27.107	-0.269	-0.269	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.047	0.029	29.216	-0.190	-0.190	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.044	0.030	31.075	0.401	0.401	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.011	0.009	34.163	0.232	0.232	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.001	-0.023	35.142	0.272	0.272	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.932	0.964	34.297	9.275	9.275	0.000	0.000	0.000	0.000
241	A	241	GLY	0	-0.020	-0.009	38.601	0.146	0.146	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.849	0.951	40.548	7.976	7.976	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.001	0.005	37.121	0.082	0.082	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.033	-0.022	40.618	-0.112	-0.112	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.036	0.001	40.807	-0.041	-0.041	0.000	0.000	0.000	0.000
246	A	246	MET	0	-0.082	-0.021	41.726	0.045	0.045	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.017	-0.018	39.133	-0.218	-0.218	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.031	0.009	41.178	0.200	0.200	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.878	0.940	36.877	8.411	8.411	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.039	0.015	41.348	0.269	0.269	0.000	0.000	0.000	0.000
251	A	251	PRO	0	-0.003	0.002	41.742	-0.223	-0.223	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.007	-0.016	38.864	0.114	0.114	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.010	-0.007	36.149	-0.068	-0.068	0.000	0.000	0.000	0.000
254	A	254	ASP	0	-0.077	-0.090	30.390	-0.297	-0.297	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.006	0.027	32.603	0.188	0.188	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.040	-0.009	34.212	0.377	0.377	0.000	0.000	0.000	0.000
257	A	257	VAL	0	0.031	0.015	35.297	-0.193	-0.193	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.052	-0.027	35.068	0.149	0.149	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.799	-0.880	37.817	-7.344	-7.344	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.025	-0.019	37.692	0.006	0.006	0.000	0.000	0.000	0.000
261	A	261	THR	0	0.009	0.003	40.835	0.133	0.133	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.032	-0.024	41.951	-0.050	-0.050	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.913	0.952	44.219	6.495	6.495	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.018	0.009	44.281	-0.144	-0.144	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.038	-0.016	44.156	0.104	0.104	0.000	0.000	0.000	0.000
266	A	266	ARG	1	0.831	0.916	42.097	7.541	7.541	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.846	-0.917	47.401	-6.290	-6.290	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.058	-0.050	44.702	-0.162	-0.162	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.035	-0.003	46.028	0.146	0.146	0.000	0.000	0.000	0.000
270	A	270	ILE	0	0.040	0.025	43.529	-0.179	-0.179	0.000	0.000	0.000	0.000
271	A	271	GLN	0	0.061	0.021	43.656	-0.233	-0.233	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.801	-0.862	42.826	-7.243	-7.243	0.000	0.000	0.000	0.000
273	A	273	ILE	0	0.022	0.016	39.674	-0.252	-0.252	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.742	-0.816	38.879	-8.264	-8.264	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.931	0.959	38.230	7.162	7.162	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.015	0.001	36.798	-0.251	-0.251	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.008	0.002	33.856	-0.361	-0.361	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.825	0.922	33.189	7.802	7.802	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.895	0.943	32.569	8.918	8.918	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.012	0.015	30.648	-0.343	-0.343	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.001	0.006	28.847	-0.474	-0.474	0.000	0.000	0.000	0.000
282	A	282	GLN	0	-0.030	-0.014	28.420	-0.320	-0.320	0.000	0.000	0.000	0.000
283	A	283	THR	0	-0.060	-0.055	27.422	-0.251	-0.251	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.053	-0.057	25.366	-0.483	-0.483	0.000	0.000	0.000	0.000
285	A	285	MET	0	-0.030	0.004	24.993	-0.410	-0.410	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.973	1.007	24.411	12.197	12.197	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.005	-0.001	22.482	-0.626	-0.626	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.051	-0.020	20.774	-0.168	-0.168	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.033	-0.029	24.453	0.344	0.344	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.000	-0.007	28.060	-0.213	-0.213	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.060	-0.044	29.919	0.143	0.143	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.028	0.020	33.497	-0.117	-0.117	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.867	-0.943	36.346	-8.170	-8.170	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.905	-0.954	37.052	-8.419	-8.419	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.887	-0.941	40.868	-7.249	-7.249	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.045	-0.003	36.394	0.046	0.046	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.016	-0.015	39.833	0.148	0.148	0.000	0.000	0.000	0.000
298	A	298	SER	0	-0.008	-0.019	37.477	-0.192	-0.192	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.010	-0.012	36.099	-0.291	-0.291	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.803	-0.894	35.321	-8.651	-8.651	0.000	0.000	0.000	0.000
301	A	301	PHE	0	-0.018	-0.013	32.395	-0.332	-0.332	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.022	-0.009	31.095	-0.414	-0.414	0.000	0.000	0.000	0.000
303	A	303	ASN	0	-0.021	-0.012	26.767	-0.270	-0.270	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.759	-0.825	26.554	-11.748	-11.748	0.000	0.000	0.000	0.000
305	A	305	ASN	0	-0.024	-0.029	21.230	0.402	0.402	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.845	0.899	23.676	10.698	10.698	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.038	-0.017	24.167	0.065	0.065	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.033	-0.027	26.433	0.508	0.508	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.027	0.011	29.666	-0.259	-0.259	0.000	0.000	0.000	0.000
310	A	310	TYR	0	-0.012	-0.040	31.950	0.280	0.280	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.770	-0.879	35.118	-8.094	-8.094	0.000	0.000	0.000	0.000
312	A	312	SER	0	0.002	-0.018	38.450	0.246	0.246	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.883	0.938	40.499	7.550	7.550	0.000	0.000	0.000	0.000
314	A	314	ALA	0	0.003	-0.004	41.961	0.211	0.211	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.018	-0.014	40.651	0.143	0.143	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.045	-0.023	43.403	0.201	0.201	0.000	0.000	0.000	0.000
317	A	317	GLN	0	-0.044	-0.013	45.808	0.219	0.219	0.000	0.000	0.000	0.000
318	A	318	ASN	0	-0.067	-0.027	46.556	0.265	0.265	0.000	0.000	0.000	0.000
319	A	319	ASN	0	-0.024	-0.038	45.102	-0.023	-0.023	0.000	0.000	0.000	0.000
320	A	320	LEU	0	0.038	0.018	49.208	0.107	0.107	0.000	0.000	0.000	0.000
321	A	321	PRO	0	0.021	0.006	51.792	-0.075	-0.075	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.010	0.007	53.299	-0.028	-0.028	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.858	-0.909	50.366	-6.158	-6.158	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.912	0.947	49.881	5.887	5.887	0.000	0.000	0.000	0.000
325	A	325	ARG	1	0.760	0.867	48.313	6.368	6.368	0.000	0.000	0.000	0.000
326	A	326	PHE	0	-0.021	-0.009	47.409	-0.173	-0.173	0.000	0.000	0.000	0.000
327	A	327	PHE	0	0.011	0.012	44.592	0.063	0.063	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.851	0.915	44.317	6.994	6.994	0.000	0.000	0.000	0.000
329	A	329	VAL	0	-0.004	-0.008	38.286	-0.020	-0.020	0.000	0.000	0.000	0.000
330	A	330	VAL	0	0.021	0.021	39.405	-0.064	-0.064	0.000	0.000	0.000	0.000
331	A	331	SER	0	-0.037	-0.037	33.111	-0.143	-0.143	0.000	0.000	0.000	0.000
332	A	332	TRP	0	0.050	0.015	34.564	0.020	0.020	0.000	0.000	0.000	0.000
333	A	333	TYR	0	0.028	-0.036	30.114	-0.178	-0.178	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.632	-0.770	28.356	-10.857	-10.857	0.000	0.000	0.000	0.000
335	A	335	ASN	0	-0.031	-0.025	28.370	-0.177	-0.177	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.829	-0.877	27.777	-10.862	-10.862	0.000	0.000	0.000	0.000
337	A	337	TRP	0	0.008	0.010	23.252	-0.596	-0.596	0.000	0.000	0.000	0.000
338	A	338	ALA	0	0.042	0.030	23.549	-0.708	-0.708	0.000	0.000	0.000	0.000
339	A	339	TYR	0	-0.087	-0.051	23.176	-0.679	-0.679	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.001	-0.028	21.720	-0.551	-0.551	0.000	0.000	0.000	0.000
341	A	341	HIS	0	0.065	0.034	18.959	-1.208	-1.208	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.734	0.857	18.091	14.268	14.268	0.000	0.000	0.000	0.000
343	A	343	VAL	0	-0.022	-0.006	17.915	-0.546	-0.546	0.000	0.000	0.000	0.000
344	A	344	VAL	0	0.004	0.014	13.651	-1.150	-1.150	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.798	-0.898	13.721	-20.506	-20.506	0.000	0.000	0.000	0.000
346	A	346	LEU	0	-0.034	-0.026	14.378	-0.933	-0.933	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.021	0.005	11.574	-0.639	-0.639	0.000	0.000	0.000	0.000
348	A	348	ARG	1	0.876	0.929	9.235	27.815	27.815	0.000	0.000	0.000	0.000
349	A	349	TYR	0	0.000	-0.003	10.249	-1.453	-1.453	0.000	0.000	0.000	0.000
350	A	350	MET	0	-0.026	-0.019	12.607	0.243	0.243	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.031	0.028	7.445	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	ALA	0	0.002	-0.001	8.047	-1.784	-1.784	0.000	0.000	0.000	0.000
353	A	353	LYS	1	0.878	0.942	9.037	21.161	21.161	0.000	0.000	0.000	0.000
354	A	354	ASP	-1	-0.701	-0.830	9.879	-21.712	-21.712	0.000	0.000	0.000	0.000
355	A	355	ALA	0	-0.013	-0.001	6.313	0.299	0.299	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.061	-0.026	8.163	0.703	0.703	0.000	0.000	0.000	0.000
357	A	357	SER	0	-0.104	-0.068	11.076	1.233	1.233	0.000	0.000	0.000	0.000
358	A	358	SER	-1	-0.909	-0.916	10.792	-20.639	-20.639	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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