FMO DATABASE

FMODB ID: N6NZQ

Calculation Name: 4BTS-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 4BTS

Chain ID: A

ChEMBL ID:

UniProt ID: P06147

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	259
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3418393.049746
FMO2-HF: Nuclear repulsion	3316861.155546
FMO2-HF: Total energy	-101531.8942
FMO2-MP2: Total energy	-101833.756048

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
262.278	264.683	0.004	-1.08	-1.328	-0.003

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.873 / q_NPA : 0.919

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	4	GLY	0	0.090	0.072	3.325	9.460	11.600	-0.004	-0.996	-1.139	-0.003
4	A	5	PRO	0	0.015	0.013	4.415	-6.447	-6.414	-0.001	-0.037	0.005	0.000
5	A	6	LYS	1	0.955	0.964	3.386	47.287	47.519	0.009	-0.047	-0.194	0.000
6	A	7	LYS	1	1.022	1.002	7.165	27.445	27.445	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.005	0.012	10.326	1.154	1.154	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.008	-0.006	11.507	-1.551	-1.551	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.939	0.977	12.051	21.411	21.411	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.877	0.937	15.446	12.561	12.561	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.021	0.004	17.743	0.336	0.336	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.014	0.017	12.537	0.628	0.628	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.017	0.027	16.508	-0.600	-0.600	0.000	0.000	0.000	0.000
14	A	15	PRO	0	-0.006	0.008	18.253	0.191	0.191	0.000	0.000	0.000	0.000
15	A	16	LYS	1	1.002	0.993	20.458	11.593	11.593	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.053	0.030	23.773	0.360	0.360	0.000	0.000	0.000	0.000
17	A	18	TRP	0	0.031	-0.027	18.839	0.228	0.228	0.000	0.000	0.000	0.000
18	A	19	MET	0	-0.037	0.006	25.460	0.420	0.420	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.003	0.021	21.883	0.211	0.211	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.070	0.032	25.927	-0.339	-0.339	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.990	0.982	24.407	11.026	11.026	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.032	0.010	24.162	-0.489	-0.489	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.001	0.016	25.844	0.184	0.184	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.030	0.021	23.303	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.020	0.011	16.902	-0.329	-0.329	0.000	0.000	0.000	0.000
26	A	27	TRP	0	0.030	-0.001	12.518	-1.497	-1.497	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.021	0.013	17.852	0.966	0.966	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.039	-0.031	17.968	-0.838	-0.838	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.927	0.972	10.046	24.234	24.234	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.055	-0.018	16.265	0.255	0.255	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.034	-0.044	16.468	-1.429	-1.429	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.054	-0.036	13.772	-1.429	-1.429	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.030	0.002	18.089	0.532	0.532	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.014	0.021	21.372	-0.481	-0.481	0.000	0.000	0.000	0.000
35	A	36	HIS	0	0.003	0.014	22.654	-0.233	-0.233	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.956	0.978	17.783	15.036	15.036	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.020	-0.029	13.360	0.309	0.309	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.821	0.882	13.755	18.507	18.507	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.861	-0.936	19.121	-14.039	-14.039	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.031	0.005	20.241	0.770	0.770	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.047	0.038	22.266	-0.137	-0.137	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.023	0.005	21.420	0.195	0.195	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.058	0.022	23.753	0.351	0.351	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.002	-0.001	23.793	0.230	0.230	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.027	-0.006	23.600	0.288	0.288	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.008	0.004	26.623	0.331	0.331	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.027	0.001	29.429	0.324	0.324	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.842	0.926	26.626	11.228	11.228	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.856	-0.943	26.983	-11.026	-11.026	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.784	0.894	28.566	10.418	10.418	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.022	0.020	32.457	0.210	0.210	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.058	-0.007	33.987	0.114	0.114	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.052	0.026	35.226	0.130	0.130	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.044	-0.014	31.759	0.021	0.021	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.061	0.029	33.378	-0.094	-0.094	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.013	-0.017	30.140	-0.434	-0.434	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.010	-0.015	27.077	-0.065	-0.065	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.954	0.989	27.990	9.436	9.436	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.708	-0.852	30.639	-9.045	-9.045	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.022	-0.013	27.322	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.073	-0.048	28.088	-0.184	-0.184	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.010	0.000	29.854	0.016	0.016	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.031	0.019	32.857	0.043	0.043	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.036	0.000	27.872	0.056	0.056	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.030	-0.027	28.813	-0.132	-0.132	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.826	-0.898	32.656	-8.018	-8.018	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.967	0.978	36.373	7.815	7.815	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.859	-0.917	38.462	-7.489	-7.489	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.068	-0.022	36.165	0.010	0.010	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.027	0.009	35.606	0.264	0.264	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.011	-0.006	31.569	0.051	0.051	0.000	0.000	0.000	0.000
72	A	73	PHE	0	0.030	0.018	33.986	-0.231	-0.231	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.027	-0.029	29.486	-0.061	-0.061	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.796	-0.877	32.276	-9.853	-9.853	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.054	0.031	34.523	0.092	0.092	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.916	0.961	32.650	9.426	9.426	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.060	0.046	33.081	-0.246	-0.246	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.862	0.932	27.891	10.478	10.478	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.901	0.931	28.870	9.511	9.511	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.798	-0.857	22.719	-13.897	-13.897	0.000	0.000	0.000	0.000
81	A	82	LYS	1	1.027	0.998	21.776	13.429	13.429	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.022	-0.024	20.843	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	84	TYR	0	0.062	0.025	21.275	-0.580	-0.580	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.049	-0.017	20.615	0.401	0.401	0.000	0.000	0.000	0.000
85	A	86	THR	0	0.007	0.000	22.957	0.333	0.333	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.044	-0.012	25.400	-0.437	-0.437	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.038	-0.011	26.661	0.394	0.394	0.000	0.000	0.000	0.000
88	A	89	MET	0	-0.015	-0.002	29.163	0.028	0.028	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.813	-0.881	28.458	-10.708	-10.708	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.028	0.013	31.926	0.069	0.069	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.063	-0.025	31.791	-0.091	-0.091	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.773	0.862	34.125	7.893	7.893	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.009	-0.014	35.529	-0.233	-0.233	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.762	-0.862	38.255	-7.527	-7.527	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.796	0.883	40.293	7.870	7.870	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.038	-0.027	41.594	0.091	0.091	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.848	-0.909	42.532	-7.107	-7.107	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.011	0.014	39.548	0.053	0.053	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.028	0.005	38.969	-0.220	-0.220	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.007	-0.015	35.459	0.082	0.082	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.819	0.905	34.841	8.040	8.040	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.028	-0.002	28.494	0.024	0.024	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.032	-0.002	31.848	-0.057	-0.057	0.000	0.000	0.000	0.000
104	A	105	TYR	0	0.004	0.005	24.547	-0.175	-0.175	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.699	-0.840	31.271	-9.079	-9.079	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.025	0.006	32.716	-0.310	-0.310	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.760	0.869	32.733	8.361	8.361	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.022	0.022	28.864	-0.250	-0.250	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.774	0.846	27.622	8.810	8.810	0.000	0.000	0.000	0.000
110	A	111	PHE	0	-0.019	-0.015	24.390	0.254	0.254	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.050	-0.028	29.767	0.158	0.158	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.009	0.018	31.802	-0.202	-0.202	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.878	0.947	35.025	7.738	7.738	0.000	0.000	0.000	0.000
114	A	115	SER	0	0.034	0.000	37.982	-0.127	-0.127	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.078	-0.016	38.544	0.077	0.077	0.000	0.000	0.000	0.000
116	A	117	SER	0	0.029	0.018	42.383	0.044	0.044	0.000	0.000	0.000	0.000
117	A	118	LYS	1	1.006	0.972	44.298	6.328	6.328	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.838	-0.883	45.440	-6.731	-6.731	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.797	-0.915	42.613	-7.094	-7.094	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.027	-0.017	40.429	-0.227	-0.227	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.869	0.935	40.501	6.615	6.615	0.000	0.000	0.000	0.000
122	A	123	TYR	0	-0.070	-0.057	40.908	-0.115	-0.115	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.752	0.861	30.509	9.955	9.955	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.006	0.011	36.336	0.126	0.126	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.022	-0.018	32.433	-0.319	-0.319	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.879	0.944	29.663	10.710	10.710	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.018	-0.011	31.146	-0.396	-0.396	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.071	-0.044	25.886	-0.205	-0.205	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.007	-0.012	28.240	-0.167	-0.167	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.859	0.916	30.304	8.407	8.407	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.022	0.003	32.027	-0.092	-0.092	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.026	0.022	34.118	0.226	0.226	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.010	0.004	33.633	-0.316	-0.316	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.019	0.004	33.017	0.195	0.195	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.011	-0.026	35.846	-0.047	-0.047	0.000	0.000	0.000	0.000
136	A	137	GLN	0	0.034	0.023	38.755	0.142	0.142	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.017	0.006	38.010	0.141	0.141	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.011	0.017	37.261	-0.285	-0.285	0.000	0.000	0.000	0.000
139	A	140	TYR	0	-0.048	-0.040	30.111	-0.049	-0.049	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.014	0.009	33.398	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.007	0.005	27.083	-0.096	-0.096	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.004	0.002	29.142	0.284	0.284	0.000	0.000	0.000	0.000
143	A	144	HIS	0	-0.014	-0.001	27.021	-0.324	-0.324	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.774	-0.876	25.989	-10.927	-10.927	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.064	-0.043	24.351	-0.129	-0.129	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.849	0.937	26.370	9.758	9.758	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.012	-0.002	28.984	-0.147	-0.147	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.008	-0.004	31.360	0.170	0.170	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.980	0.979	35.166	8.613	8.613	0.000	0.000	0.000	0.000
150	A	151	PHE	0	0.026	0.009	37.454	0.101	0.101	0.000	0.000	0.000	0.000
151	A	152	PRO	0	-0.010	0.016	37.480	0.124	0.124	0.000	0.000	0.000	0.000
152	A	153	ASN	0	0.069	0.024	40.265	0.078	0.078	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.045	0.016	41.712	-0.188	-0.188	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.896	-0.954	42.285	-6.976	-6.976	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.075	-0.017	37.692	-0.096	-0.096	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.936	0.970	38.222	7.594	7.594	0.000	0.000	0.000	0.000
157	A	158	ILE	0	0.007	-0.001	30.554	-0.115	-0.115	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.001	-0.008	32.771	0.070	0.070	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.778	-0.897	33.678	-8.148	-8.148	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.060	-0.040	35.215	-0.396	-0.396	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.008	-0.007	36.450	0.297	0.297	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.863	0.931	38.093	6.934	6.934	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.055	-0.041	36.873	0.061	0.061	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.751	-0.861	39.691	-7.333	-7.333	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.031	-0.046	35.853	-0.163	-0.163	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.020	0.006	39.545	-0.104	-0.104	0.000	0.000	0.000	0.000
167	A	168	ASN	0	-0.059	-0.059	42.538	0.007	0.007	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.092	-0.032	37.671	-0.312	-0.312	0.000	0.000	0.000	0.000
169	A	170	LYS	1	1.020	1.034	40.112	6.777	6.777	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.013	-0.010	38.679	-0.043	-0.043	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.853	-0.895	41.577	-6.819	-6.819	0.000	0.000	0.000	0.000
172	A	173	ASN	0	0.035	0.011	43.571	0.141	0.141	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.038	-0.019	40.794	-0.265	-0.265	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.047	0.032	40.866	0.203	0.203	0.000	0.000	0.000	0.000
175	A	176	HIS	1	0.836	0.906	39.437	7.235	7.235	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.017	-0.008	34.162	0.087	0.087	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.841	-0.897	38.817	-7.344	-7.344	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.015	-0.035	42.234	-0.082	-0.082	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.005	0.004	44.542	0.121	0.121	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.018	0.017	42.357	0.269	0.269	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.002	0.006	40.801	-0.112	-0.112	0.000	0.000	0.000	0.000
182	A	183	CYS	0	-0.028	-0.002	36.593	-0.212	-0.212	0.000	0.000	0.000	0.000
183	A	184	TYR	0	0.036	-0.001	31.352	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.025	-0.004	31.034	-0.217	-0.217	0.000	0.000	0.000	0.000
185	A	186	GLN	0	0.018	-0.009	27.636	0.075	0.075	0.000	0.000	0.000	0.000
186	A	187	GLN	0	0.018	0.000	23.768	-0.215	-0.215	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.036	0.023	26.282	0.242	0.242	0.000	0.000	0.000	0.000
188	A	189	ASN	0	0.022	-0.007	27.285	-0.144	-0.144	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.023	-0.014	29.700	0.428	0.428	0.000	0.000	0.000	0.000
190	A	191	ILE	0	-0.014	0.016	26.773	0.205	0.205	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.012	0.001	30.570	0.186	0.186	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.831	0.941	33.330	8.968	8.968	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.013	-0.009	35.971	-0.189	-0.189	0.000	0.000	0.000	0.000
194	A	195	GLY	0	-0.003	-0.011	38.813	0.144	0.144	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.040	-0.003	40.762	-0.109	-0.109	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.011	0.018	38.682	-0.045	-0.045	0.000	0.000	0.000	0.000
197	A	198	GLN	0	-0.035	-0.023	41.755	0.323	0.323	0.000	0.000	0.000	0.000
198	A	199	HIS	0	0.065	0.028	41.185	0.166	0.166	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.001	-0.005	36.529	-0.225	-0.225	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.841	-0.901	36.813	-8.337	-8.337	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.915	0.948	35.319	8.616	8.616	0.000	0.000	0.000	0.000
202	A	203	HIS	0	0.008	-0.010	32.646	0.110	0.110	0.000	0.000	0.000	0.000
203	A	204	GLN	0	-0.037	0.003	33.364	0.021	0.021	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.005	0.004	30.564	-0.127	-0.127	0.000	0.000	0.000	0.000
205	A	206	SER	0	-0.042	-0.034	26.506	-0.339	-0.339	0.000	0.000	0.000	0.000
206	A	207	PHE	0	-0.037	-0.032	23.011	-0.240	-0.240	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.741	-0.872	29.155	-9.464	-9.464	0.000	0.000	0.000	0.000
208	A	209	ILE	0	-0.047	-0.027	31.835	-0.383	-0.383	0.000	0.000	0.000	0.000
209	A	210	CYS	0	-0.052	-0.005	34.203	0.269	0.269	0.000	0.000	0.000	0.000
210	A	211	HIS	0	-0.006	-0.003	36.481	-0.277	-0.277	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.002	-0.005	37.336	0.115	0.115	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.941	0.969	40.295	7.029	7.029	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.761	-0.865	41.477	-7.412	-7.412	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.042	-0.033	43.337	0.147	0.147	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.876	0.945	45.147	7.059	7.059	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.043	0.043	46.298	0.109	0.109	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.076	-0.050	42.285	0.074	0.074	0.000	0.000	0.000	0.000
218	A	219	ALA	0	-0.001	-0.006	41.904	-0.037	-0.037	0.000	0.000	0.000	0.000
219	A	220	PHE	0	-0.046	-0.030	36.340	-0.173	-0.173	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.116	0.069	35.405	0.116	0.116	0.000	0.000	0.000	0.000
221	A	222	THR	0	-0.112	-0.075	30.344	-0.356	-0.356	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.981	1.010	24.644	12.204	12.204	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.074	0.024	30.574	-0.111	-0.111	0.000	0.000	0.000	0.000
224	A	225	GLY	0	-0.025	-0.007	27.234	0.045	0.045	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.055	-0.032	26.490	-0.397	-0.397	0.000	0.000	0.000	0.000
226	A	227	ILE	0	0.018	0.023	28.987	0.155	0.155	0.000	0.000	0.000	0.000
227	A	228	PHE	0	0.028	0.014	31.082	-0.172	-0.172	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.039	0.033	33.905	0.179	0.179	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.008	-0.019	36.801	-0.090	-0.090	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.052	0.018	39.572	0.106	0.106	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.018	-0.005	42.851	-0.049	-0.049	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.031	0.025	45.758	0.110	0.110	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.978	0.967	45.914	6.332	6.332	0.000	0.000	0.000	0.000
234	A	235	LYS	1	0.950	0.981	46.924	6.455	6.455	0.000	0.000	0.000	0.000
235	A	236	SER	0	-0.003	-0.011	42.050	-0.162	-0.162	0.000	0.000	0.000	0.000
236	A	237	TRP	0	-0.070	-0.040	41.889	0.157	0.157	0.000	0.000	0.000	0.000
237	A	238	ILE	0	-0.007	0.000	37.167	-0.105	-0.105	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.741	-0.862	40.875	-7.611	-7.611	0.000	0.000	0.000	0.000
239	A	240	LEU	0	0.024	0.018	38.377	-0.272	-0.272	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.002	-0.004	36.049	0.161	0.161	0.000	0.000	0.000	0.000
241	A	242	SER	0	0.030	0.002	39.108	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	GLY	0	-0.028	-0.018	41.150	0.046	0.046	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.894	-0.947	42.022	-7.110	-7.110	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.013	0.005	38.442	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	246	VAL	0	0.007	0.008	39.174	-0.124	-0.124	0.000	0.000	0.000	0.000
246	A	247	ARG	1	0.814	0.904	33.010	8.931	8.931	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.827	-0.906	39.898	-6.893	-6.893	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.010	-0.021	40.508	-0.278	-0.278	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.011	-0.023	37.944	0.088	0.088	0.000	0.000	0.000	0.000
250	A	251	LEU	0	0.030	0.011	42.006	0.093	0.093	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.777	-0.868	44.944	-6.934	-6.934	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.835	-0.897	40.281	-7.702	-7.702	0.000	0.000	0.000	0.000
253	A	254	ARG	1	0.904	0.952	44.526	6.569	6.569	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.932	0.979	46.240	6.098	6.098	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.886	0.933	42.964	7.160	7.160	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.864	0.937	41.913	7.347	7.347	0.000	0.000	0.000	0.000
257	A	258	PHE	0	-0.025	-0.023	45.076	-0.027	-0.027	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.013	0.021	50.127	0.109	0.109	0.000	0.000	0.000	0.000
259	A	260	TYR	-1	-0.840	-0.931	49.384	-6.035	-6.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)