FMO DATABASE

FMODB ID: 3M2YL

Calculation Name: 6L7N-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 6L7N

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-06

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	268
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3669415.835458
FMO2-HF: Nuclear repulsion	3567338.689546
FMO2-HF: Total energy	-102077.145912
FMO2-MP2: Total energy	-102377.752647

3D Structure

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:ASP)

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

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.
-53.34	-49.996	20.049	-11.697	-11.694	-0.072

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.158 / q_NPA : -0.096

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	SER	0	-0.031	-0.048	3.858	4.819	6.408	-0.013	-0.769	-0.806	0.000
228	A	230	ALA	0	0.023	-0.001	3.849	-1.515	-1.254	0.000	-0.115	-0.146	0.000
229	A	231	SER	0	0.022	0.007	2.117	-19.597	-17.100	10.690	-7.164	-6.024	-0.010
230	A	232	ASP	-1	-0.871	-0.922	3.303	0.945	-0.430	0.081	1.866	-0.571	0.006
231	A	233	ILE	0	-0.009	0.023	3.665	-0.776	0.059	0.001	-0.358	-0.478	-0.001
232	A	234	LYS	1	0.865	0.929	1.828	-28.002	-28.653	9.288	-5.128	-3.509	-0.067
233	A	235	VAL	0	0.047	0.028	3.556	3.334	3.522	0.002	-0.029	-0.160	0.000
4	A	4	THR	0	0.017	-0.018	6.356	-0.243	-0.243	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.018	0.005	8.748	0.245	0.245	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.812	-0.875	7.654	-8.277	-8.277	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.001	0.000	7.121	0.029	0.029	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.027	0.008	8.950	0.416	0.416	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.033	0.017	12.345	0.074	0.074	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.051	-0.026	7.712	0.063	0.063	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.834	-0.922	11.715	-1.400	-1.400	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.017	0.011	13.842	0.241	0.241	0.000	0.000	0.000	0.000
13	A	13	TRP	0	0.044	0.015	16.055	0.223	0.223	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.047	-0.018	16.112	0.140	0.140	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.027	-0.032	17.761	0.292	0.292	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.064	-0.002	20.859	0.134	0.134	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.045	-0.002	20.792	0.062	0.062	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.059	-0.032	21.812	0.072	0.072	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.067	0.027	23.578	0.068	0.068	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.000	0.013	26.085	0.056	0.056	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.109	-0.094	23.274	0.041	0.041	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.020	0.006	26.783	0.073	0.073	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.015	-0.001	31.143	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.924	-0.960	33.539	-0.346	-0.346	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.787	-0.906	29.689	-0.522	-0.522	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.081	-0.033	31.432	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.071	-0.051	34.053	0.018	0.018	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.020	0.032	35.627	0.035	0.035	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.052	-0.034	37.645	0.012	0.012	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.035	0.010	38.544	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.022	-0.007	37.360	0.026	0.026	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.059	-0.021	36.834	0.016	0.016	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.922	0.949	32.795	0.270	0.270	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.047	0.031	27.478	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.120	-0.062	29.555	0.037	0.037	0.000	0.000	0.000	0.000
36	A	36	CYS	0	0.049	0.046	22.168	-0.114	-0.114	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.042	0.026	28.592	0.040	0.040	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.832	0.903	27.703	0.269	0.269	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.013	0.005	26.633	0.021	0.021	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.072	-0.038	22.306	0.046	0.046	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.050	0.035	21.884	0.002	0.002	0.000	0.000	0.000	0.000
42	A	43	GLN	0	0.040	0.007	17.246	-0.091	-0.091	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.009	0.009	22.440	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.881	-0.939	24.585	-0.358	-0.358	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.985	-0.986	24.637	-0.258	-0.258	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.046	-0.018	24.553	0.020	0.020	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.050	-0.017	26.605	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.017	0.002	27.368	0.011	0.011	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.039	-0.026	29.503	0.034	0.034	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.012	0.008	32.064	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	52	PHE	0	-0.063	-0.036	33.731	0.036	0.036	0.000	0.000	0.000	0.000
52	A	53	TYR	0	0.013	-0.005	34.803	0.026	0.026	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.871	-0.928	34.323	-0.515	-0.515	0.000	0.000	0.000	0.000
54	A	55	PHE	0	0.030	0.025	30.639	0.019	0.019	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.058	0.009	34.477	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.041	0.019	34.499	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.014	-0.004	36.398	0.031	0.031	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.013	-0.020	39.685	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.015	-0.003	40.897	0.008	0.008	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.002	0.004	35.584	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.792	-0.864	33.201	-0.499	-0.499	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.064	-0.033	30.255	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.036	-0.013	31.210	0.031	0.031	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.029	-0.012	29.898	-0.071	-0.071	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.035	0.016	26.680	0.045	0.045	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.023	-0.005	29.789	-0.080	-0.080	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.016	0.011	28.804	0.059	0.059	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.050	-0.014	29.392	-0.051	-0.051	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.762	-0.853	24.237	-0.793	-0.793	0.000	0.000	0.000	0.000
70	A	71	HIS	0	0.054	0.023	27.587	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.036	0.000	25.395	0.033	0.033	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.092	-0.074	21.357	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.933	-0.950	24.027	-0.743	-0.743	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.021	0.008	24.162	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.006	0.002	26.304	0.072	0.072	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.027	-0.020	24.222	-0.102	-0.102	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.013	0.006	26.361	0.076	0.076	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.031	-0.033	25.274	-0.139	-0.139	0.000	0.000	0.000	0.000
79	A	80	PHE	0	0.016	-0.001	25.278	0.090	0.090	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.787	0.881	25.291	0.538	0.538	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.049	0.023	26.917	0.053	0.053	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.001	-0.032	28.811	0.035	0.035	0.000	0.000	0.000	0.000
83	A	84	TYR	0	0.043	0.016	28.645	-0.053	-0.053	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.014	0.004	29.845	0.030	0.030	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.041	-0.033	24.638	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.934	0.970	27.504	0.380	0.380	0.000	0.000	0.000	0.000
87	A	88	ASN	0	0.057	0.023	28.871	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	89	TRP	0	0.014	0.013	24.210	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.008	-0.022	24.876	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.095	-0.044	27.654	0.019	0.019	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.897	-0.951	30.992	-0.383	-0.383	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.066	-0.014	30.101	0.013	0.013	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.032	-0.008	31.715	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.033	0.011	27.945	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.022	-0.016	31.894	0.036	0.036	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.030	-0.025	29.384	-0.041	-0.041	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.015	-0.008	33.132	0.056	0.056	0.000	0.000	0.000	0.000
98	A	99	ASN	0	0.049	0.017	33.374	-0.083	-0.083	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.049	-0.015	30.748	0.024	0.024	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.913	-0.958	33.823	-0.612	-0.612	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.042	-0.014	28.626	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	103	CYS	0	-0.130	-0.046	29.398	-0.089	-0.089	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.871	-0.930	32.109	-0.676	-0.676	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.039	-0.025	32.019	-0.039	-0.039	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.002	-0.003	29.904	0.056	0.056	0.000	0.000	0.000	0.000
106	A	108	ALA	0	0.022	0.007	28.661	-0.082	-0.082	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.799	-0.911	28.327	-0.745	-0.745	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.003	-0.017	30.073	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.021	0.023	32.117	0.028	0.028	0.000	0.000	0.000	0.000
110	A	112	PHE	0	-0.007	-0.008	25.859	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	TRP	0	0.041	0.015	29.630	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	114	GLY	0	-0.005	-0.003	31.624	0.019	0.019	0.000	0.000	0.000	0.000
113	A	115	SER	0	-0.055	-0.047	30.926	0.033	0.033	0.000	0.000	0.000	0.000
114	A	116	TRP	0	0.003	-0.004	30.005	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.042	-0.035	32.016	0.027	0.027	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.045	-0.008	35.451	0.030	0.030	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.016	0.006	32.954	0.026	0.026	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.844	0.932	34.128	0.674	0.674	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.901	-0.962	35.167	-0.552	-0.552	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.871	-0.927	38.480	-0.452	-0.452	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.071	0.046	31.814	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	124	ILE	0	-0.037	-0.026	34.547	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.786	0.885	35.850	0.471	0.471	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.841	-0.927	35.878	-0.556	-0.556	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.002	-0.001	30.459	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.913	0.968	34.258	0.498	0.498	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.937	-0.975	37.014	-0.423	-0.423	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.047	0.023	33.674	0.005	0.005	0.000	0.000	0.000	0.000
129	A	131	VAL	0	0.012	0.003	31.318	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	132	SER	0	-0.086	-0.032	33.945	0.015	0.015	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.033	-0.031	36.888	0.008	0.008	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.042	-0.021	32.392	0.036	0.036	0.000	0.000	0.000	0.000
133	A	135	PRO	0	-0.001	0.000	32.552	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	136	GLY	0	-0.040	-0.017	31.486	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.058	-0.032	28.257	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.935	-0.964	21.597	-1.512	-1.512	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.014	-0.005	26.129	0.040	0.040	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.014	0.013	21.943	-0.127	-0.127	0.000	0.000	0.000	0.000
139	A	141	VAL	0	-0.011	-0.009	22.510	0.120	0.120	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.023	-0.011	19.637	-0.201	-0.201	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.078	0.037	20.596	0.163	0.163	0.000	0.000	0.000	0.000
142	A	144	HIS	0	0.017	0.034	18.332	-0.089	-0.089	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.005	0.023	20.283	0.132	0.132	0.000	0.000	0.000	0.000
144	A	146	LEU	0	0.029	-0.002	22.118	-0.084	-0.084	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.009	0.021	24.627	0.023	0.023	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.012	0.008	19.630	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.016	0.019	21.748	-0.084	-0.084	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.010	-0.009	23.691	0.003	0.003	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.028	0.019	22.456	0.014	0.014	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.012	-0.029	20.939	-0.081	-0.081	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.038	-0.023	22.847	0.011	0.011	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.042	0.026	26.461	0.043	0.043	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.005	-0.002	22.461	0.046	0.046	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.023	-0.007	25.218	0.029	0.029	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.733	-0.850	26.370	-0.739	-0.739	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.010	-0.004	28.312	0.055	0.055	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.735	0.858	20.163	1.770	1.770	0.000	0.000	0.000	0.000
158	A	160	GLY	0	-0.008	0.001	28.340	0.029	0.029	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.779	0.870	31.434	0.799	0.799	0.000	0.000	0.000	0.000
160	A	162	GLY	0	0.017	0.011	32.875	0.031	0.031	0.000	0.000	0.000	0.000
161	A	163	TYR	0	0.040	0.024	28.847	0.012	0.012	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.012	-0.002	27.494	-0.089	-0.089	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.036	-0.021	24.540	-0.092	-0.092	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.021	0.031	23.685	-0.077	-0.077	0.000	0.000	0.000	0.000
165	A	167	LYS	1	0.823	0.915	19.179	1.512	1.512	0.000	0.000	0.000	0.000
166	A	168	LEU	0	0.000	0.021	18.547	0.132	0.132	0.000	0.000	0.000	0.000
167	A	169	TYR	0	0.013	0.003	14.503	-0.258	-0.258	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.041	0.008	16.546	0.260	0.260	0.000	0.000	0.000	0.000
169	A	171	TYR	0	-0.026	-0.036	13.774	-0.243	-0.243	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.011	-0.009	15.570	0.296	0.296	0.000	0.000	0.000	0.000
171	A	173	SER	0	0.006	-0.012	17.299	0.260	0.260	0.000	0.000	0.000	0.000
172	A	174	PRO	0	-0.001	0.011	18.716	-0.106	-0.106	0.000	0.000	0.000	0.000
173	A	175	ARG	1	0.725	0.846	18.388	1.457	1.457	0.000	0.000	0.000	0.000
174	A	176	VAL	0	0.018	-0.003	21.916	0.117	0.117	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.011	0.007	24.536	0.100	0.100	0.000	0.000	0.000	0.000
176	A	178	ASN	0	0.053	0.033	25.178	-0.088	-0.088	0.000	0.000	0.000	0.000
177	A	179	VAL	0	0.047	0.019	24.354	-0.061	-0.061	0.000	0.000	0.000	0.000
178	A	180	PRO	0	-0.031	-0.010	24.654	-0.099	-0.099	0.000	0.000	0.000	0.000
179	A	181	LEU	0	0.075	0.026	25.874	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.027	0.022	21.115	-0.073	-0.073	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.934	0.973	21.228	1.136	1.136	0.000	0.000	0.000	0.000
182	A	184	HIS	0	0.004	0.000	22.536	-0.116	-0.116	0.000	0.000	0.000	0.000
183	A	185	ILE	0	0.040	0.007	20.636	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	186	THR	0	-0.040	-0.026	17.160	-0.186	-0.186	0.000	0.000	0.000	0.000
185	A	187	ALA	0	-0.051	-0.028	19.222	-0.124	-0.124	0.000	0.000	0.000	0.000
186	A	188	GLN	0	0.003	0.021	21.686	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.002	0.016	18.073	0.025	0.025	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.009	-0.011	17.688	0.014	0.014	0.000	0.000	0.000	0.000
189	A	191	ASN	0	0.040	0.021	16.205	0.337	0.337	0.000	0.000	0.000	0.000
190	A	192	TYR	0	0.007	0.007	11.683	-0.296	-0.296	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.852	0.931	13.415	3.451	3.451	0.000	0.000	0.000	0.000
192	A	194	PHE	0	-0.017	-0.008	9.884	-0.607	-0.607	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.047	-0.052	11.130	0.484	0.484	0.000	0.000	0.000	0.000
194	A	196	HIS	1	0.849	0.933	11.084	0.837	0.837	0.000	0.000	0.000	0.000
195	A	197	THR	0	-0.007	-0.033	11.852	0.168	0.168	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.787	-0.878	13.200	-0.971	-0.971	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.747	-0.830	16.249	-1.279	-1.279	0.000	0.000	0.000	0.000
198	A	200	PRO	0	0.029	0.012	18.046	-0.120	-0.120	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.033	-0.023	20.487	0.016	0.016	0.000	0.000	0.000	0.000
200	A	202	PRO	0	-0.001	0.005	16.201	0.008	0.008	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.842	0.968	17.826	0.893	0.893	0.000	0.000	0.000	0.000
202	A	204	LEU	0	-0.027	-0.001	20.013	0.087	0.087	0.000	0.000	0.000	0.000
203	A	205	PRO	0	0.049	0.024	22.584	-0.091	-0.091	0.000	0.000	0.000	0.000
204	A	206	LEU	0	0.013	0.010	23.329	-0.096	-0.096	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.050	0.031	19.520	0.075	0.075	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.050	-0.023	23.929	0.044	0.044	0.000	0.000	0.000	0.000
207	A	209	MET	0	-0.032	-0.006	27.142	0.072	0.072	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.001	0.017	27.461	0.028	0.028	0.000	0.000	0.000	0.000
209	A	211	TYR	0	-0.017	-0.008	24.642	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.044	-0.047	20.380	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	213	HIS	0	-0.059	-0.049	16.751	-0.038	-0.038	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.039	-0.008	17.043	0.018	0.018	0.000	0.000	0.000	0.000
213	A	215	SER	0	-0.015	0.016	14.246	-0.259	-0.259	0.000	0.000	0.000	0.000
214	A	216	PRO	0	0.030	0.003	9.941	0.396	0.396	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.796	-0.874	9.958	-3.094	-3.094	0.000	0.000	0.000	0.000
216	A	218	TYR	0	0.028	0.005	6.452	-1.217	-1.217	0.000	0.000	0.000	0.000
217	A	219	TRP	0	-0.036	-0.029	6.993	1.250	1.250	0.000	0.000	0.000	0.000
218	A	220	ILE	0	-0.020	-0.010	6.480	-1.547	-1.547	0.000	0.000	0.000	0.000
219	A	221	THR	0	-0.043	-0.040	6.785	1.569	1.569	0.000	0.000	0.000	0.000
220	A	222	SER	0	0.069	0.049	9.016	0.622	0.622	0.000	0.000	0.000	0.000
221	A	223	PRO	0	0.020	-0.007	10.868	-0.408	-0.408	0.000	0.000	0.000	0.000
222	A	224	ASN	0	0.060	0.030	14.576	-0.316	-0.316	0.000	0.000	0.000	0.000
223	A	225	ASN	0	-0.056	-0.037	17.298	0.126	0.126	0.000	0.000	0.000	0.000
224	A	226	VAL	0	-0.016	0.009	12.380	0.118	0.118	0.000	0.000	0.000	0.000
225	A	227	THR	0	-0.014	-0.007	12.343	-0.247	-0.247	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.033	-0.004	7.300	0.494	0.494	0.000	0.000	0.000	0.000
227	A	229	GLY	0	0.073	0.034	7.415	-0.186	-0.186	0.000	0.000	0.000	0.000
234	A	236	ILE	0	-0.045	-0.016	5.837	1.237	1.237	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.879	-0.946	9.310	-5.515	-5.515	0.000	0.000	0.000	0.000
236	A	238	GLY	0	-0.004	-0.009	11.817	0.522	0.522	0.000	0.000	0.000	0.000
237	A	239	ASP	-1	-0.760	-0.841	14.494	-2.001	-2.001	0.000	0.000	0.000	0.000
238	A	240	ILE	0	-0.002	0.001	14.975	0.311	0.311	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.002	-0.020	16.653	-0.108	-0.108	0.000	0.000	0.000	0.000
240	A	242	PHE	0	-0.010	0.002	16.216	0.078	0.078	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.013	0.003	12.177	0.041	0.041	0.000	0.000	0.000	0.000
242	A	244	GLY	0	0.041	0.023	10.313	0.008	0.008	0.000	0.000	0.000	0.000
243	A	245	ASN	0	-0.007	-0.012	11.328	0.535	0.535	0.000	0.000	0.000	0.000
244	A	246	THR	0	0.019	0.023	13.675	0.415	0.415	0.000	0.000	0.000	0.000
245	A	247	GLY	0	-0.012	0.005	14.894	0.230	0.230	0.000	0.000	0.000	0.000
246	A	248	THR	0	-0.080	-0.048	14.344	0.285	0.285	0.000	0.000	0.000	0.000
247	A	249	GLY	0	0.003	0.008	16.820	0.190	0.190	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.018	-0.022	20.158	-0.106	-0.106	0.000	0.000	0.000	0.000
249	A	251	PRO	0	-0.007	0.000	22.242	0.004	0.004	0.000	0.000	0.000	0.000
250	A	252	SER	0	0.050	0.039	22.923	0.057	0.057	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.027	-0.036	24.127	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	254	GLU	-1	-0.983	-0.996	24.487	-0.216	-0.216	0.000	0.000	0.000	0.000
253	A	255	ASP	-1	-0.739	-0.860	20.036	-0.528	-0.528	0.000	0.000	0.000	0.000
254	A	256	PHE	0	-0.083	-0.057	20.732	-0.104	-0.104	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.914	-0.970	21.744	-0.369	-0.369	0.000	0.000	0.000	0.000
256	A	258	ALA	0	-0.007	0.008	16.764	-0.038	-0.038	0.000	0.000	0.000	0.000
257	A	259	HIS	1	0.752	0.849	17.382	0.982	0.982	0.000	0.000	0.000	0.000
258	A	260	LYS	1	0.832	0.894	19.702	0.485	0.485	0.000	0.000	0.000	0.000
259	A	261	TRP	0	-0.024	-0.009	16.563	0.076	0.076	0.000	0.000	0.000	0.000
260	A	262	TYR	0	-0.010	-0.036	13.748	-0.284	-0.284	0.000	0.000	0.000	0.000
261	A	263	PHE	0	0.045	0.032	9.128	-0.081	-0.081	0.000	0.000	0.000	0.000
262	A	264	MET	0	0.016	0.008	13.990	0.277	0.277	0.000	0.000	0.000	0.000
263	A	265	LYS	1	0.880	0.941	17.777	0.367	0.367	0.000	0.000	0.000	0.000
264	A	266	THR	0	0.046	0.016	18.763	0.092	0.092	0.000	0.000	0.000	0.000
265	A	267	ASP	-1	-0.757	-0.884	21.335	-0.510	-0.510	0.000	0.000	0.000	0.000
266	A	268	ALA	0	-0.086	-0.063	24.628	0.070	0.070	0.000	0.000	0.000	0.000
267	A	269	GLY	0	0.037	0.006	26.446	0.056	0.056	0.000	0.000	0.000	0.000
268	A	270	LYS	0	-0.083	0.001	27.357	0.076	0.076	0.000	0.000	0.000	0.000

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