FMO DATABASE

FMODB ID: N6N3Q

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	192
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2104711.088054
FMO2-HF: Nuclear repulsion	2028711.572423
FMO2-HF: Total energy	-75999.515631
FMO2-MP2: Total energy	-76219.969779

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:9:THR)

Summations of interaction energy for fragment #1(A:9:THR)

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.
155.832	157.695	0.046	-0.799	-1.11	-0.003

Interaction energy analysis for fragmet #1(A:9:THR)

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 : 0.921

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	11	PRO	0	-0.033	0.000	3.300	-1.807	0.056	0.046	-0.799	-1.110	-0.003
4	A	12	LYS	1	0.988	0.995	5.413	36.047	36.047	0.000	0.000	0.000	0.000
5	A	13	LEU	0	0.024	0.023	7.793	0.881	0.881	0.000	0.000	0.000	0.000
6	A	14	PHE	0	-0.054	-0.058	11.465	0.924	0.924	0.000	0.000	0.000	0.000
7	A	15	GLY	0	0.000	0.002	8.577	0.930	0.930	0.000	0.000	0.000	0.000
8	A	16	LYS	1	0.794	0.876	9.038	16.083	16.083	0.000	0.000	0.000	0.000
9	A	17	TRP	0	-0.006	-0.013	11.306	0.018	0.018	0.000	0.000	0.000	0.000
10	A	18	ASN	0	-0.027	-0.029	8.171	-3.747	-3.747	0.000	0.000	0.000	0.000
11	A	19	TYR	0	-0.023	-0.026	9.211	3.594	3.594	0.000	0.000	0.000	0.000
12	A	20	ASP	-1	-0.851	-0.922	7.618	-34.244	-34.244	0.000	0.000	0.000	0.000
13	A	21	GLU	-1	-0.865	-0.911	11.102	-23.387	-23.387	0.000	0.000	0.000	0.000
14	A	22	VAL	0	-0.039	-0.015	13.897	1.695	1.695	0.000	0.000	0.000	0.000
15	A	23	LYS	1	0.956	0.976	16.148	15.698	15.698	0.000	0.000	0.000	0.000
16	A	24	ILE	0	0.002	0.004	18.718	0.772	0.772	0.000	0.000	0.000	0.000
17	A	25	GLN	0	-0.011	-0.009	21.883	0.347	0.347	0.000	0.000	0.000	0.000
18	A	26	ASP	-1	-0.738	-0.867	24.958	-10.262	-10.262	0.000	0.000	0.000	0.000
19	A	27	PRO	0	0.047	0.020	26.913	-0.335	-0.335	0.000	0.000	0.000	0.000
20	A	28	CYS	0	-0.108	-0.049	27.996	-0.060	-0.060	0.000	0.000	0.000	0.000
21	A	29	PHE	0	0.035	-0.015	25.587	-0.107	-0.107	0.000	0.000	0.000	0.000
22	A	30	GLN	0	-0.016	0.005	22.675	-0.266	-0.266	0.000	0.000	0.000	0.000
23	A	31	ASN	0	-0.011	0.005	22.304	-0.827	-0.827	0.000	0.000	0.000	0.000
24	A	32	TYR	0	-0.068	-0.064	24.433	0.149	0.149	0.000	0.000	0.000	0.000
25	A	33	ILE	0	0.001	0.002	20.425	0.171	0.171	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.009	0.009	18.422	-0.461	-0.461	0.000	0.000	0.000	0.000
27	A	35	CYS	0	0.024	-0.002	15.316	-0.337	-0.337	0.000	0.000	0.000	0.000
28	A	36	THR	0	0.054	0.040	14.273	-1.274	-1.274	0.000	0.000	0.000	0.000
29	A	37	THR	0	-0.040	-0.002	13.997	-0.815	-0.815	0.000	0.000	0.000	0.000
30	A	38	THR	0	0.082	0.019	8.478	0.137	0.137	0.000	0.000	0.000	0.000
31	A	39	LYS	1	0.939	0.958	10.628	16.921	16.921	0.000	0.000	0.000	0.000
32	A	40	SER	0	-0.051	-0.022	13.343	1.372	1.372	0.000	0.000	0.000	0.000
33	A	41	GLN	0	0.066	0.058	8.988	2.125	2.125	0.000	0.000	0.000	0.000
34	A	42	VAL	0	-0.015	-0.006	9.762	-2.154	-2.154	0.000	0.000	0.000	0.000
35	A	43	PHE	0	0.060	0.053	7.579	1.020	1.020	0.000	0.000	0.000	0.000
36	A	44	VAL	0	0.056	0.014	10.741	1.730	1.730	0.000	0.000	0.000	0.000
37	A	45	PRO	0	-0.010	0.009	14.400	-0.150	-0.150	0.000	0.000	0.000	0.000
38	A	46	HIS	0	-0.018	-0.029	16.966	1.487	1.487	0.000	0.000	0.000	0.000
39	A	47	THR	0	0.035	-0.011	16.913	-0.816	-0.816	0.000	0.000	0.000	0.000
40	A	48	ALA	0	-0.051	-0.013	18.664	0.247	0.247	0.000	0.000	0.000	0.000
41	A	49	GLY	0	0.056	0.041	21.883	0.233	0.233	0.000	0.000	0.000	0.000
42	A	50	ARG	1	0.991	0.979	22.566	11.673	11.673	0.000	0.000	0.000	0.000
43	A	51	TYR	0	-0.028	-0.030	19.245	0.552	0.552	0.000	0.000	0.000	0.000
44	A	52	GLN	0	0.004	-0.017	26.009	0.163	0.163	0.000	0.000	0.000	0.000
45	A	53	VAL	0	0.005	0.020	29.136	0.304	0.304	0.000	0.000	0.000	0.000
46	A	54	LYS	1	1.000	0.992	29.726	10.525	10.525	0.000	0.000	0.000	0.000
47	A	55	LYS	1	0.994	1.005	30.140	8.527	8.527	0.000	0.000	0.000	0.000
48	A	56	PHE	0	0.080	0.028	28.270	0.023	0.023	0.000	0.000	0.000	0.000
49	A	57	ARG	1	0.918	0.964	24.645	11.852	11.852	0.000	0.000	0.000	0.000
50	A	58	LYS	1	0.985	0.995	24.849	9.868	9.868	0.000	0.000	0.000	0.000
51	A	59	THR	0	0.012	0.016	23.396	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	60	GLN	0	-0.037	-0.015	20.822	-0.940	-0.940	0.000	0.000	0.000	0.000
53	A	61	CYS	0	-0.039	0.005	19.945	-0.581	-0.581	0.000	0.000	0.000	0.000
54	A	62	PRO	0	0.065	0.042	16.958	0.265	0.265	0.000	0.000	0.000	0.000
55	A	63	ILE	0	0.047	0.001	17.699	0.781	0.781	0.000	0.000	0.000	0.000
56	A	64	VAL	0	0.054	0.032	17.025	0.781	0.781	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.718	-0.826	20.034	-14.912	-14.912	0.000	0.000	0.000	0.000
58	A	66	ARG	1	0.877	0.931	21.581	13.013	13.013	0.000	0.000	0.000	0.000
59	A	67	LEU	0	0.013	0.029	22.497	0.673	0.673	0.000	0.000	0.000	0.000
60	A	68	ILE	0	-0.003	-0.006	20.728	0.553	0.553	0.000	0.000	0.000	0.000
61	A	69	GLY	0	0.007	-0.011	24.785	0.454	0.454	0.000	0.000	0.000	0.000
62	A	70	THR	0	-0.018	-0.014	27.335	0.580	0.580	0.000	0.000	0.000	0.000
63	A	71	LEU	0	0.043	0.028	25.867	0.470	0.470	0.000	0.000	0.000	0.000
64	A	72	MET	0	-0.063	-0.021	28.079	0.179	0.179	0.000	0.000	0.000	0.000
65	A	73	PHE	0	-0.022	-0.012	30.829	0.323	0.323	0.000	0.000	0.000	0.000
66	A	74	HIS	0	0.057	0.019	34.385	0.098	0.098	0.000	0.000	0.000	0.000
67	A	75	GLY	0	0.035	0.031	36.866	-0.147	-0.147	0.000	0.000	0.000	0.000
68	A	76	ARG	1	1.014	1.015	37.386	8.131	8.131	0.000	0.000	0.000	0.000
69	A	77	ASN	0	-0.038	-0.029	33.095	0.028	0.028	0.000	0.000	0.000	0.000
70	A	78	ALA	0	0.052	0.038	32.725	-0.366	-0.366	0.000	0.000	0.000	0.000
71	A	79	GLY	0	0.048	0.018	31.059	0.067	0.067	0.000	0.000	0.000	0.000
72	A	80	LYS	1	0.898	0.949	29.653	8.704	8.704	0.000	0.000	0.000	0.000
73	A	81	LYS	1	0.854	0.902	22.287	13.774	13.774	0.000	0.000	0.000	0.000
74	A	82	ALA	0	0.033	0.007	23.608	-0.319	-0.319	0.000	0.000	0.000	0.000
75	A	83	LEU	0	-0.015	-0.004	24.305	-0.271	-0.271	0.000	0.000	0.000	0.000
76	A	84	CYS	0	0.007	0.013	25.863	0.000	0.000	0.000	0.000	0.000	0.000
77	A	85	ILE	0	0.028	0.010	19.318	-0.240	-0.240	0.000	0.000	0.000	0.000
78	A	86	LYS	1	0.929	0.973	21.253	11.362	11.362	0.000	0.000	0.000	0.000
79	A	87	VAL	0	0.009	0.007	23.014	-0.132	-0.132	0.000	0.000	0.000	0.000
80	A	88	VAL	0	0.031	0.010	20.092	0.018	0.018	0.000	0.000	0.000	0.000
81	A	89	LYS	1	0.960	0.993	17.931	15.176	15.176	0.000	0.000	0.000	0.000
82	A	90	ASN	0	0.018	-0.004	19.868	-0.635	-0.635	0.000	0.000	0.000	0.000
83	A	91	ALA	0	0.027	0.025	22.725	0.205	0.205	0.000	0.000	0.000	0.000
84	A	92	PHE	0	-0.024	-0.015	17.852	0.001	0.001	0.000	0.000	0.000	0.000
85	A	93	GLU	-1	-0.816	-0.893	18.431	-16.380	-16.380	0.000	0.000	0.000	0.000
86	A	94	ILE	0	-0.002	0.006	20.788	0.166	0.166	0.000	0.000	0.000	0.000
87	A	95	ILE	0	0.021	0.007	21.619	0.193	0.193	0.000	0.000	0.000	0.000
88	A	96	HIS	0	0.035	0.027	17.016	-0.181	-0.181	0.000	0.000	0.000	0.000
89	A	97	LEU	0	-0.013	-0.012	20.829	0.114	0.114	0.000	0.000	0.000	0.000
90	A	98	VAL	0	-0.041	-0.005	23.706	0.384	0.384	0.000	0.000	0.000	0.000
91	A	99	THR	0	-0.071	-0.055	22.879	0.427	0.427	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.019	0.020	21.357	0.107	0.107	0.000	0.000	0.000	0.000
93	A	101	ARG	1	0.821	0.897	18.629	12.523	12.523	0.000	0.000	0.000	0.000
94	A	102	ASN	0	-0.013	-0.031	13.636	0.852	0.852	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.010	0.008	16.543	0.512	0.512	0.000	0.000	0.000	0.000
96	A	104	LEU	0	-0.019	-0.010	14.064	0.654	0.654	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.880	-0.937	17.638	-15.553	-15.553	0.000	0.000	0.000	0.000
98	A	106	VAL	0	0.003	0.015	19.724	0.623	0.623	0.000	0.000	0.000	0.000
99	A	107	PHE	0	-0.010	-0.016	20.540	0.572	0.572	0.000	0.000	0.000	0.000
100	A	108	VAL	0	-0.018	-0.017	19.216	0.483	0.483	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.073	0.036	22.324	0.452	0.452	0.000	0.000	0.000	0.000
102	A	110	ALA	0	-0.007	-0.006	24.884	0.552	0.552	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.088	-0.047	24.703	0.463	0.463	0.000	0.000	0.000	0.000
104	A	112	GLN	0	-0.032	-0.022	24.319	-0.151	-0.151	0.000	0.000	0.000	0.000
105	A	113	ASN	0	-0.035	-0.015	27.976	0.374	0.374	0.000	0.000	0.000	0.000
106	A	114	ALA	0	-0.005	0.001	30.201	0.483	0.483	0.000	0.000	0.000	0.000
107	A	115	GLY	0	0.029	0.002	31.983	-0.129	-0.129	0.000	0.000	0.000	0.000
108	A	116	PRO	0	-0.052	-0.022	33.471	0.032	0.032	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.787	0.856	35.747	8.359	8.359	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.775	-0.856	37.840	-7.195	-7.195	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.843	-0.937	41.003	-7.756	-7.756	0.000	0.000	0.000	0.000
112	A	120	SER	0	-0.017	-0.013	42.963	0.178	0.178	0.000	0.000	0.000	0.000
113	A	121	THR	0	-0.038	-0.022	45.578	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	122	ARG	1	0.956	0.974	48.064	6.294	6.294	0.000	0.000	0.000	0.000
115	A	123	ILE	0	0.029	0.014	48.723	-0.102	-0.102	0.000	0.000	0.000	0.000
116	A	124	GLY	0	-0.008	0.012	52.324	0.096	0.096	0.000	0.000	0.000	0.000
117	A	125	THR	0	-0.001	-0.004	55.238	-0.072	-0.072	0.000	0.000	0.000	0.000
118	A	126	ALA	0	0.026	0.006	57.213	0.089	0.089	0.000	0.000	0.000	0.000
119	A	127	GLY	0	0.030	0.023	60.707	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	128	VAL	0	-0.026	-0.005	57.493	0.023	0.023	0.000	0.000	0.000	0.000
121	A	129	VAL	0	0.017	0.001	56.762	-0.127	-0.127	0.000	0.000	0.000	0.000
122	A	130	ARG	1	0.972	0.983	55.927	5.642	5.642	0.000	0.000	0.000	0.000
123	A	131	LYS	1	0.867	0.934	49.097	6.428	6.428	0.000	0.000	0.000	0.000
124	A	132	GLN	0	0.085	0.057	50.044	0.161	0.161	0.000	0.000	0.000	0.000
125	A	133	ALA	0	0.016	0.006	47.087	-0.136	-0.136	0.000	0.000	0.000	0.000
126	A	134	VAL	0	-0.019	-0.016	43.086	0.029	0.029	0.000	0.000	0.000	0.000
127	A	135	ASP	-1	-0.859	-0.916	40.272	-7.751	-7.751	0.000	0.000	0.000	0.000
128	A	136	VAL	0	-0.103	-0.054	35.749	-0.089	-0.089	0.000	0.000	0.000	0.000
129	A	137	ALA	0	0.030	0.013	34.944	-0.232	-0.232	0.000	0.000	0.000	0.000
130	A	138	PRO	0	0.061	0.019	30.153	-0.068	-0.068	0.000	0.000	0.000	0.000
131	A	139	MET	0	-0.015	0.001	29.849	-0.301	-0.301	0.000	0.000	0.000	0.000
132	A	140	ARG	1	0.887	0.963	31.030	8.229	8.229	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.950	0.989	31.810	10.005	10.005	0.000	0.000	0.000	0.000
134	A	142	VAL	0	0.049	0.020	26.404	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.148	-0.099	29.278	-0.262	-0.262	0.000	0.000	0.000	0.000
136	A	144	LEU	0	-0.008	-0.002	30.971	0.044	0.044	0.000	0.000	0.000	0.000
137	A	145	ALA	0	0.060	0.056	29.347	0.113	0.113	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.003	-0.008	25.417	0.000	0.000	0.000	0.000	0.000	0.000
139	A	147	TYR	0	-0.023	-0.008	29.229	0.183	0.183	0.000	0.000	0.000	0.000
140	A	148	PHE	0	0.017	-0.011	32.687	0.203	0.203	0.000	0.000	0.000	0.000
141	A	149	ILE	0	0.051	0.036	28.015	0.171	0.171	0.000	0.000	0.000	0.000
142	A	150	ILE	0	0.019	-0.003	27.516	0.136	0.136	0.000	0.000	0.000	0.000
143	A	151	LYS	1	0.880	0.950	31.633	8.199	8.199	0.000	0.000	0.000	0.000
144	A	152	GLY	0	0.068	0.033	34.994	0.200	0.200	0.000	0.000	0.000	0.000
145	A	153	CYS	0	-0.057	-0.018	31.035	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	154	ARG	1	0.777	0.887	32.281	9.536	9.536	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.922	-0.971	36.141	-7.806	-7.806	0.000	0.000	0.000	0.000
148	A	156	SER	0	-0.013	0.007	36.276	0.225	0.225	0.000	0.000	0.000	0.000
149	A	157	ALA	0	-0.007	-0.012	34.625	0.105	0.105	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.066	-0.022	36.757	0.124	0.124	0.000	0.000	0.000	0.000
151	A	159	LYS	1	0.941	0.955	39.455	6.840	6.840	0.000	0.000	0.000	0.000
152	A	160	SER	0	0.012	0.027	38.436	0.184	0.184	0.000	0.000	0.000	0.000
153	A	161	MET	0	0.033	0.006	38.453	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.814	0.917	32.754	9.101	9.101	0.000	0.000	0.000	0.000
155	A	163	SER	0	0.003	-0.029	30.483	-0.129	-0.129	0.000	0.000	0.000	0.000
156	A	164	ILE	0	0.007	-0.017	29.778	-0.075	-0.075	0.000	0.000	0.000	0.000
157	A	165	ALA	0	-0.016	-0.011	26.044	-0.132	-0.132	0.000	0.000	0.000	0.000
158	A	166	GLU	-1	-0.730	-0.830	27.446	-9.829	-9.829	0.000	0.000	0.000	0.000
159	A	167	THR	0	-0.006	-0.003	29.684	0.080	0.080	0.000	0.000	0.000	0.000
160	A	168	LEU	0	-0.022	-0.025	25.322	0.008	0.008	0.000	0.000	0.000	0.000
161	A	169	ALA	0	-0.007	-0.004	26.130	-0.211	-0.211	0.000	0.000	0.000	0.000
162	A	170	ASP	-1	-0.830	-0.903	27.285	-9.558	-9.558	0.000	0.000	0.000	0.000
163	A	171	GLU	-1	-0.827	-0.893	30.512	-9.223	-9.223	0.000	0.000	0.000	0.000
164	A	172	ILE	0	-0.022	-0.020	24.126	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	173	ILE	0	0.042	0.018	26.344	-0.067	-0.067	0.000	0.000	0.000	0.000
166	A	174	ASN	0	-0.025	-0.020	28.277	0.178	0.178	0.000	0.000	0.000	0.000
167	A	175	ALA	0	-0.005	-0.001	29.403	0.210	0.210	0.000	0.000	0.000	0.000
168	A	176	GLU	-1	-0.839	-0.895	25.218	-12.179	-12.179	0.000	0.000	0.000	0.000
169	A	177	LYS	1	0.939	0.972	28.607	10.141	10.141	0.000	0.000	0.000	0.000
170	A	178	ASN	0	-0.028	-0.009	31.411	0.322	0.322	0.000	0.000	0.000	0.000
171	A	179	ASN	0	0.068	0.038	34.017	0.493	0.493	0.000	0.000	0.000	0.000
172	A	180	THR	0	0.030	-0.010	36.050	-0.063	-0.063	0.000	0.000	0.000	0.000
173	A	181	GLN	0	-0.023	0.000	39.033	0.122	0.122	0.000	0.000	0.000	0.000
174	A	182	SER	0	-0.013	-0.014	35.957	0.099	0.099	0.000	0.000	0.000	0.000
175	A	183	SER	0	-0.011	-0.010	33.626	-0.220	-0.220	0.000	0.000	0.000	0.000
176	A	184	TRP	0	-0.005	-0.006	35.449	0.298	0.298	0.000	0.000	0.000	0.000
177	A	185	ALA	0	-0.031	-0.031	32.967	0.150	0.150	0.000	0.000	0.000	0.000
178	A	186	ILE	0	-0.027	0.008	32.986	0.076	0.076	0.000	0.000	0.000	0.000
179	A	187	ARG	1	0.891	0.951	36.316	7.855	7.855	0.000	0.000	0.000	0.000
180	A	188	LYS	1	0.794	0.874	38.350	7.570	7.570	0.000	0.000	0.000	0.000
181	A	189	LYS	1	0.872	0.947	34.368	9.152	9.152	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.816	-0.912	38.338	-8.040	-8.040	0.000	0.000	0.000	0.000
183	A	191	GLU	-1	-0.860	-0.904	41.035	-7.004	-7.004	0.000	0.000	0.000	0.000
184	A	192	ILE	0	-0.031	-0.018	39.792	0.163	0.163	0.000	0.000	0.000	0.000
185	A	193	GLU	-1	-0.720	-0.832	38.154	-8.301	-8.301	0.000	0.000	0.000	0.000
186	A	194	LYS	1	0.931	0.973	42.760	6.637	6.637	0.000	0.000	0.000	0.000
187	A	195	VAL	0	-0.026	-0.021	45.945	0.184	0.184	0.000	0.000	0.000	0.000
188	A	196	ALA	0	-0.026	0.000	44.700	0.146	0.146	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.963	0.977	43.263	7.451	7.451	0.000	0.000	0.000	0.000
190	A	198	GLY	0	-0.021	0.000	48.071	0.115	0.115	0.000	0.000	0.000	0.000
191	A	199	ASN	0	-0.157	-0.093	50.004	0.243	0.243	0.000	0.000	0.000	0.000
192	A	200	ARG	0	-0.032	-0.027	45.879	0.688	0.688	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:THR)