FMO DATABASE

FMODB ID: 9QRJ2

Calculation Name: 6HXX-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6HXX

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0A7

Base Structure: ElectronMicroscopy

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
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	224
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2216496.161562
FMO2-HF: Nuclear repulsion	2125291.107667
FMO2-HF: Total energy	-91205.053896
FMO2-MP2: Total energy	-91463.182094

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:44:VAL)

Summations of interaction energy for fragment #1(A:44:VAL)

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.
70.843	73.534	0.35	-1.305	-1.737	-0.009

Interaction energy analysis for fragmet #1(A:44:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.890 / q_NPA : 0.933

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	46	ARG	1	0.968	0.984	2.793	47.373	50.064	0.350	-1.305	-1.737	-0.009
4	A	47	ILE	0	0.033	0.019	5.501	0.823	0.823	0.000	0.000	0.000	0.000
5	A	48	LYS	1	0.960	0.974	8.018	21.109	21.109	0.000	0.000	0.000	0.000
6	A	49	ALA	0	0.040	0.015	11.835	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	50	ILE	0	0.020	0.018	14.304	0.464	0.464	0.000	0.000	0.000	0.000
8	A	51	THR	0	0.021	0.011	13.120	-0.106	-0.106	0.000	0.000	0.000	0.000
9	A	52	SER	0	0.048	0.018	15.505	1.012	1.012	0.000	0.000	0.000	0.000
10	A	53	LYS	1	0.914	0.949	16.204	16.861	16.861	0.000	0.000	0.000	0.000
11	A	54	MET	0	0.062	0.051	18.857	-0.208	-0.208	0.000	0.000	0.000	0.000
12	A	55	ARG	1	0.897	0.937	20.580	11.649	11.649	0.000	0.000	0.000	0.000
13	A	56	MET	0	0.046	0.033	21.859	0.286	0.286	0.000	0.000	0.000	0.000
14	A	57	PRO	0	0.024	0.015	25.116	0.239	0.239	0.000	0.000	0.000	0.000
15	A	58	LYS	1	0.947	0.965	28.785	10.119	10.119	0.000	0.000	0.000	0.000
16	A	59	SER	0	0.002	0.004	31.267	0.335	0.335	0.000	0.000	0.000	0.000
17	A	60	LYS	1	0.988	0.977	34.792	7.738	7.738	0.000	0.000	0.000	0.000
18	A	61	GLY	0	0.010	0.017	33.409	0.022	0.022	0.000	0.000	0.000	0.000
19	A	62	ALA	0	0.045	0.032	31.387	-0.360	-0.360	0.000	0.000	0.000	0.000
20	A	63	THR	0	-0.022	-0.028	25.727	0.208	0.208	0.000	0.000	0.000	0.000
21	A	64	VAL	0	-0.013	-0.002	29.134	0.111	0.111	0.000	0.000	0.000	0.000
22	A	65	LEU	0	0.004	0.002	25.167	0.127	0.127	0.000	0.000	0.000	0.000
23	A	66	ASN	0	0.038	0.018	25.483	-0.575	-0.575	0.000	0.000	0.000	0.000
24	A	67	LEU	0	-0.022	-0.019	18.190	0.012	0.012	0.000	0.000	0.000	0.000
25	A	68	GLU	-1	-0.879	-0.947	20.393	-15.628	-15.628	0.000	0.000	0.000	0.000
26	A	69	HIS	0	0.016	0.007	22.180	-0.228	-0.228	0.000	0.000	0.000	0.000
27	A	70	LEU	0	-0.057	-0.025	20.951	0.128	0.128	0.000	0.000	0.000	0.000
28	A	71	LEU	0	-0.080	-0.042	16.332	-0.643	-0.643	0.000	0.000	0.000	0.000
29	A	72	GLU	-1	-0.954	-0.959	20.158	-13.796	-13.796	0.000	0.000	0.000	0.000
30	A	73	TYR	0	-0.001	-0.003	23.069	0.708	0.708	0.000	0.000	0.000	0.000
31	A	74	ALA	0	0.025	0.006	24.220	-0.258	-0.258	0.000	0.000	0.000	0.000
32	A	75	PRO	0	-0.003	0.008	26.013	0.206	0.206	0.000	0.000	0.000	0.000
33	A	76	GLN	0	-0.044	-0.047	28.235	0.055	0.055	0.000	0.000	0.000	0.000
34	A	77	GLN	0	-0.005	0.006	28.610	0.082	0.082	0.000	0.000	0.000	0.000
35	A	78	ILE	0	0.020	0.018	30.398	0.152	0.152	0.000	0.000	0.000	0.000
36	A	79	ASP	-1	-0.847	-0.916	33.891	-8.477	-8.477	0.000	0.000	0.000	0.000
37	A	80	ILE	0	-0.040	-0.020	30.729	0.095	0.095	0.000	0.000	0.000	0.000
38	A	81	SER	0	-0.029	-0.006	35.197	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	82	ASN	0	-0.009	-0.011	36.921	0.195	0.195	0.000	0.000	0.000	0.000
40	A	83	THR	0	-0.057	-0.030	39.382	0.207	0.207	0.000	0.000	0.000	0.000
41	A	84	ARG	1	0.893	0.942	38.466	8.119	8.119	0.000	0.000	0.000	0.000
42	A	85	ALA	0	0.013	0.020	41.477	-0.056	-0.056	0.000	0.000	0.000	0.000
43	A	86	THR	0	0.024	0.000	41.550	-0.097	-0.097	0.000	0.000	0.000	0.000
44	A	87	GLN	0	0.059	0.018	40.817	0.045	0.045	0.000	0.000	0.000	0.000
45	A	88	SER	0	0.071	0.027	42.862	0.053	0.053	0.000	0.000	0.000	0.000
46	A	89	GLN	0	-0.019	0.015	45.879	0.080	0.080	0.000	0.000	0.000	0.000
47	A	90	PHE	0	-0.023	-0.012	45.245	0.122	0.122	0.000	0.000	0.000	0.000
48	A	91	ASP	-1	-0.915	-0.950	46.397	-6.488	-6.488	0.000	0.000	0.000	0.000
49	A	92	THR	0	0.014	-0.007	48.268	0.131	0.131	0.000	0.000	0.000	0.000
50	A	93	TRP	0	-0.071	-0.041	50.178	0.079	0.079	0.000	0.000	0.000	0.000
51	A	94	TYR	0	0.009	-0.003	49.942	0.102	0.102	0.000	0.000	0.000	0.000
52	A	95	GLU	-1	-0.895	-0.945	51.945	-5.745	-5.745	0.000	0.000	0.000	0.000
53	A	96	ALA	0	-0.010	-0.010	54.114	0.120	0.120	0.000	0.000	0.000	0.000
54	A	97	VAL	0	-0.052	-0.033	54.099	0.119	0.119	0.000	0.000	0.000	0.000
55	A	98	GLN	0	-0.032	-0.025	55.010	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	99	LEU	0	-0.031	-0.019	57.509	0.100	0.100	0.000	0.000	0.000	0.000
57	A	100	ALA	0	-0.033	-0.017	59.894	0.099	0.099	0.000	0.000	0.000	0.000
58	A	101	TYR	0	-0.075	-0.064	58.400	0.035	0.035	0.000	0.000	0.000	0.000
59	A	102	ASP	-1	-0.917	-0.935	62.280	-4.836	-4.836	0.000	0.000	0.000	0.000
60	A	103	ILE	0	-0.023	0.000	58.401	0.013	0.013	0.000	0.000	0.000	0.000
61	A	104	GLY	0	0.047	0.029	59.261	-0.061	-0.061	0.000	0.000	0.000	0.000
62	A	105	GLU	-1	-0.939	-0.981	51.998	-6.066	-6.066	0.000	0.000	0.000	0.000
63	A	106	THR	0	-0.053	-0.045	54.006	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	107	GLU	-1	-0.920	-0.957	55.138	-5.245	-5.245	0.000	0.000	0.000	0.000
65	A	108	MET	0	0.023	0.027	53.864	0.023	0.023	0.000	0.000	0.000	0.000
66	A	109	PRO	0	0.008	-0.007	50.346	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	110	THR	0	0.000	0.002	52.225	-0.103	-0.103	0.000	0.000	0.000	0.000
68	A	111	VAL	0	0.044	0.032	54.622	0.008	0.008	0.000	0.000	0.000	0.000
69	A	112	MET	0	-0.021	-0.007	50.535	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	113	ASN	0	-0.021	-0.012	49.606	-0.146	-0.146	0.000	0.000	0.000	0.000
71	A	114	GLY	0	0.028	0.011	51.771	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	115	LEU	0	0.018	0.009	53.311	0.005	0.005	0.000	0.000	0.000	0.000
73	A	116	MET	0	-0.011	-0.003	47.321	-0.070	-0.070	0.000	0.000	0.000	0.000
74	A	117	VAL	0	-0.001	-0.002	50.991	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	118	TRP	0	0.047	0.023	52.761	0.010	0.010	0.000	0.000	0.000	0.000
76	A	119	CYS	0	-0.070	-0.043	51.537	0.060	0.060	0.000	0.000	0.000	0.000
77	A	120	ILE	0	-0.046	-0.007	48.166	-0.112	-0.112	0.000	0.000	0.000	0.000
78	A	121	GLU	-1	-0.831	-0.888	51.301	-5.713	-5.713	0.000	0.000	0.000	0.000
79	A	122	ASN	0	-0.020	-0.010	54.711	0.077	0.077	0.000	0.000	0.000	0.000
80	A	123	GLY	0	0.026	0.013	53.390	-0.100	-0.100	0.000	0.000	0.000	0.000
81	A	124	THR	0	-0.005	-0.026	50.546	0.031	0.031	0.000	0.000	0.000	0.000
82	A	125	SER	0	-0.031	-0.029	52.734	-0.099	-0.099	0.000	0.000	0.000	0.000
83	A	126	PRO	0	0.033	0.006	54.015	0.040	0.040	0.000	0.000	0.000	0.000
84	A	127	ASN	0	-0.035	-0.019	56.478	0.067	0.067	0.000	0.000	0.000	0.000
85	A	128	ILE	0	-0.035	0.006	56.721	0.092	0.092	0.000	0.000	0.000	0.000
86	A	129	ASN	0	-0.003	-0.007	59.761	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	130	GLY	0	0.033	0.020	63.031	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	131	VAL	0	0.013	0.005	63.799	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	132	TRP	0	-0.051	-0.024	57.409	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	133	VAL	0	0.014	0.002	60.740	0.038	0.038	0.000	0.000	0.000	0.000
91	A	134	MET	0	-0.038	-0.010	56.692	-0.122	-0.122	0.000	0.000	0.000	0.000
92	A	135	MET	0	-0.043	-0.017	59.907	0.085	0.085	0.000	0.000	0.000	0.000
93	A	136	ASP	-1	-0.947	-0.968	60.464	-5.132	-5.132	0.000	0.000	0.000	0.000
94	A	137	GLY	0	0.004	-0.001	62.587	0.075	0.075	0.000	0.000	0.000	0.000
95	A	138	ASP	-1	-1.019	-1.005	63.603	-4.741	-4.741	0.000	0.000	0.000	0.000
96	A	139	GLU	-1	-0.890	-0.936	66.244	-4.677	-4.677	0.000	0.000	0.000	0.000
97	A	140	GLN	0	-0.037	-0.042	64.646	-0.069	-0.069	0.000	0.000	0.000	0.000
98	A	141	VAL	0	0.010	0.011	62.707	0.068	0.068	0.000	0.000	0.000	0.000
99	A	142	GLU	-1	-0.931	-0.975	63.641	-4.699	-4.699	0.000	0.000	0.000	0.000
100	A	143	TYR	0	0.056	0.029	60.546	0.050	0.050	0.000	0.000	0.000	0.000
101	A	144	PRO	0	0.009	0.002	62.706	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	145	LEU	0	0.025	0.000	58.438	-0.093	-0.093	0.000	0.000	0.000	0.000
103	A	146	LYS	1	0.912	0.973	59.834	4.677	4.677	0.000	0.000	0.000	0.000
104	A	147	PRO	0	0.079	0.036	59.683	-0.056	-0.056	0.000	0.000	0.000	0.000
105	A	148	ILE	0	0.015	0.027	54.604	-0.108	-0.108	0.000	0.000	0.000	0.000
106	A	149	VAL	0	-0.029	-0.033	55.282	-0.131	-0.131	0.000	0.000	0.000	0.000
107	A	150	GLU	-1	-0.953	-0.972	56.861	-5.135	-5.135	0.000	0.000	0.000	0.000
108	A	151	ASN	0	0.011	0.003	55.500	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	152	ALA	0	-0.032	-0.001	52.274	-0.142	-0.142	0.000	0.000	0.000	0.000
110	A	153	LYS	1	0.938	0.980	50.842	5.958	5.958	0.000	0.000	0.000	0.000
111	A	154	PRO	0	-0.087	-0.045	47.277	0.048	0.048	0.000	0.000	0.000	0.000
112	A	155	THR	0	0.033	-0.002	48.933	0.078	0.078	0.000	0.000	0.000	0.000
113	A	156	LEU	0	0.079	0.049	49.835	-0.122	-0.122	0.000	0.000	0.000	0.000
114	A	157	ARG	1	0.802	0.893	47.513	6.023	6.023	0.000	0.000	0.000	0.000
115	A	158	GLN	0	0.030	0.006	44.857	-0.057	-0.057	0.000	0.000	0.000	0.000
116	A	159	ILE	0	0.015	0.025	44.980	-0.179	-0.179	0.000	0.000	0.000	0.000
117	A	160	MET	0	0.064	0.024	46.164	-0.157	-0.157	0.000	0.000	0.000	0.000
118	A	161	ALA	0	-0.011	0.003	42.151	-0.093	-0.093	0.000	0.000	0.000	0.000
119	A	162	HIS	1	0.799	0.885	41.625	7.078	7.078	0.000	0.000	0.000	0.000
120	A	163	PHE	0	0.055	0.030	42.359	-0.095	-0.095	0.000	0.000	0.000	0.000
121	A	164	SER	0	0.016	0.020	40.457	0.076	0.076	0.000	0.000	0.000	0.000
122	A	165	ASP	-1	-0.869	-0.938	37.843	-7.873	-7.873	0.000	0.000	0.000	0.000
123	A	166	VAL	0	0.001	-0.006	40.074	0.027	0.027	0.000	0.000	0.000	0.000
124	A	167	ALA	0	0.037	0.013	42.940	0.111	0.111	0.000	0.000	0.000	0.000
125	A	168	GLU	-1	-0.875	-0.934	38.548	-7.911	-7.911	0.000	0.000	0.000	0.000
126	A	169	ALA	0	0.001	-0.009	40.947	0.050	0.050	0.000	0.000	0.000	0.000
127	A	170	TYR	0	0.035	0.021	42.653	0.088	0.088	0.000	0.000	0.000	0.000
128	A	171	ILE	0	-0.011	-0.005	45.477	0.123	0.123	0.000	0.000	0.000	0.000
129	A	172	GLU	-1	-0.901	-0.943	40.428	-7.497	-7.497	0.000	0.000	0.000	0.000
130	A	173	MET	0	-0.043	-0.013	44.727	0.105	0.105	0.000	0.000	0.000	0.000
131	A	174	ARG	1	0.899	0.938	46.723	5.902	5.902	0.000	0.000	0.000	0.000
132	A	175	ASN	0	-0.049	-0.038	47.016	0.186	0.186	0.000	0.000	0.000	0.000
133	A	176	LYS	1	0.800	0.902	42.249	7.134	7.134	0.000	0.000	0.000	0.000
134	A	177	LYS	1	0.904	0.969	48.363	5.654	5.654	0.000	0.000	0.000	0.000
135	A	178	GLU	-1	-0.874	-0.927	52.204	-5.499	-5.499	0.000	0.000	0.000	0.000
136	A	179	PRO	0	-0.014	-0.010	52.065	-0.117	-0.117	0.000	0.000	0.000	0.000
137	A	180	TYR	0	-0.017	-0.026	50.226	0.051	0.051	0.000	0.000	0.000	0.000
138	A	181	MET	0	-0.039	-0.015	50.237	-0.142	-0.142	0.000	0.000	0.000	0.000
139	A	182	PRO	0	0.032	0.036	49.568	0.112	0.112	0.000	0.000	0.000	0.000
140	A	183	ARG	1	0.936	0.936	52.837	5.323	5.323	0.000	0.000	0.000	0.000
141	A	184	TYR	0	-0.013	0.009	49.028	0.073	0.073	0.000	0.000	0.000	0.000
142	A	185	GLY	0	0.070	0.010	51.028	0.003	0.003	0.000	0.000	0.000	0.000
143	A	186	LEU	0	-0.037	-0.011	51.631	0.021	0.021	0.000	0.000	0.000	0.000
144	A	187	VAL	0	-0.023	-0.018	55.142	0.070	0.070	0.000	0.000	0.000	0.000
145	A	188	ARG	1	0.830	0.926	50.901	5.881	5.881	0.000	0.000	0.000	0.000
146	A	189	ASN	0	-0.048	-0.013	52.898	-0.072	-0.072	0.000	0.000	0.000	0.000
147	A	190	LEU	0	0.017	0.010	46.474	-0.041	-0.041	0.000	0.000	0.000	0.000
148	A	191	ARG	1	0.963	0.952	50.792	5.620	5.620	0.000	0.000	0.000	0.000
149	A	192	ASP	-1	-0.785	-0.861	45.160	-6.840	-6.840	0.000	0.000	0.000	0.000
150	A	193	GLY	0	0.050	0.042	48.025	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	194	SER	0	0.011	-0.004	43.520	-0.051	-0.051	0.000	0.000	0.000	0.000
152	A	195	LEU	0	-0.082	-0.056	40.958	-0.146	-0.146	0.000	0.000	0.000	0.000
153	A	196	ALA	0	0.014	0.010	44.270	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	197	ARG	1	0.899	0.957	38.590	7.672	7.672	0.000	0.000	0.000	0.000
155	A	198	TYR	0	-0.019	-0.031	37.945	-0.090	-0.090	0.000	0.000	0.000	0.000
156	A	199	ALA	0	-0.065	-0.015	43.634	0.030	0.030	0.000	0.000	0.000	0.000
157	A	200	PHE	0	0.054	0.015	43.308	0.168	0.168	0.000	0.000	0.000	0.000
158	A	201	ASP	-1	-0.803	-0.880	47.056	-6.130	-6.130	0.000	0.000	0.000	0.000
159	A	202	PHE	0	-0.022	-0.009	45.442	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	203	TYR	0	-0.034	-0.002	37.575	-0.173	-0.173	0.000	0.000	0.000	0.000
161	A	204	GLU	-1	-0.796	-0.912	38.041	-8.035	-8.035	0.000	0.000	0.000	0.000
162	A	205	VAL	0	-0.048	-0.031	36.029	-0.159	-0.159	0.000	0.000	0.000	0.000
163	A	206	THR	0	0.018	0.024	32.311	-0.197	-0.197	0.000	0.000	0.000	0.000
164	A	207	SER	0	-0.045	-0.046	29.009	-0.088	-0.088	0.000	0.000	0.000	0.000
165	A	208	ARG	1	0.921	0.957	26.696	10.318	10.318	0.000	0.000	0.000	0.000
166	A	209	THR	0	0.078	0.062	30.836	0.198	0.198	0.000	0.000	0.000	0.000
167	A	210	PRO	0	0.007	-0.001	33.133	-0.182	-0.182	0.000	0.000	0.000	0.000
168	A	211	VAL	0	0.032	-0.002	32.169	0.200	0.200	0.000	0.000	0.000	0.000
169	A	212	ARG	1	0.875	0.911	34.966	7.359	7.359	0.000	0.000	0.000	0.000
170	A	213	ALA	0	0.035	0.025	37.726	0.204	0.204	0.000	0.000	0.000	0.000
171	A	214	ARG	1	0.908	0.969	30.538	9.271	9.271	0.000	0.000	0.000	0.000
172	A	215	GLU	-1	-0.858	-0.911	38.660	-7.120	-7.120	0.000	0.000	0.000	0.000
173	A	216	ALA	0	0.018	0.008	40.864	0.183	0.183	0.000	0.000	0.000	0.000
174	A	217	HIS	0	0.019	0.012	41.825	0.223	0.223	0.000	0.000	0.000	0.000
175	A	218	ILE	0	-0.015	-0.011	39.306	0.135	0.135	0.000	0.000	0.000	0.000
176	A	219	GLN	0	-0.028	-0.023	43.743	0.299	0.299	0.000	0.000	0.000	0.000
177	A	220	MET	0	-0.028	-0.004	45.765	0.226	0.226	0.000	0.000	0.000	0.000
178	A	221	LYS	1	0.965	0.988	43.839	7.016	7.016	0.000	0.000	0.000	0.000
179	A	222	ALA	0	0.004	-0.007	47.556	0.120	0.120	0.000	0.000	0.000	0.000
180	A	223	ALA	0	-0.006	-0.009	49.273	0.139	0.139	0.000	0.000	0.000	0.000
181	A	224	ALA	0	-0.067	-0.028	51.211	0.144	0.144	0.000	0.000	0.000	0.000
182	A	225	LEU	0	-0.027	-0.020	49.003	0.095	0.095	0.000	0.000	0.000	0.000
183	A	226	LYS	1	0.918	0.966	53.072	5.509	5.509	0.000	0.000	0.000	0.000
184	A	227	SER	0	0.004	0.002	53.626	0.045	0.045	0.000	0.000	0.000	0.000
185	A	228	ALA	0	0.005	0.013	54.899	0.093	0.093	0.000	0.000	0.000	0.000
186	A	229	GLN	0	-0.005	0.005	55.507	-0.085	-0.085	0.000	0.000	0.000	0.000
187	A	230	SER	0	-0.007	-0.009	54.686	0.046	0.046	0.000	0.000	0.000	0.000
188	A	231	ARG	1	0.889	0.940	56.748	4.822	4.822	0.000	0.000	0.000	0.000
189	A	232	LEU	0	0.000	0.007	56.854	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	233	PHE	0	0.053	0.025	59.670	0.001	0.001	0.000	0.000	0.000	0.000
191	A	234	GLY	0	-0.004	0.001	63.422	0.022	0.022	0.000	0.000	0.000	0.000
192	A	235	LEU	0	-0.011	-0.014	66.385	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	236	ASP	-1	-0.888	-0.937	68.684	-4.506	-4.506	0.000	0.000	0.000	0.000
194	A	237	GLY	0	0.006	-0.010	70.017	0.056	0.056	0.000	0.000	0.000	0.000
195	A	238	GLY	0	0.008	0.019	72.423	0.056	0.056	0.000	0.000	0.000	0.000
196	A	239	ILE	0	-0.039	-0.031	74.427	0.035	0.035	0.000	0.000	0.000	0.000
197	A	240	SER	0	-0.019	-0.002	77.124	0.062	0.062	0.000	0.000	0.000	0.000
198	A	241	THR	0	-0.017	-0.013	77.441	0.005	0.005	0.000	0.000	0.000	0.000
199	A	242	GLN	0	-0.067	-0.030	79.883	0.042	0.042	0.000	0.000	0.000	0.000
200	A	243	GLU	-1	-0.891	-0.947	81.651	-3.898	-3.898	0.000	0.000	0.000	0.000
201	A	244	GLU	-1	-0.942	-0.965	84.712	-3.669	-3.669	0.000	0.000	0.000	0.000
202	A	245	ASN	0	-0.030	-0.021	87.307	0.024	0.024	0.000	0.000	0.000	0.000
203	A	246	THR	0	-0.010	-0.009	89.204	0.037	0.037	0.000	0.000	0.000	0.000
204	A	247	GLU	-1	-0.843	-0.885	92.006	-3.262	-3.262	0.000	0.000	0.000	0.000
205	A	248	ARG	1	0.859	0.929	95.544	3.216	3.216	0.000	0.000	0.000	0.000
206	A	249	HIS	0	0.036	0.006	98.606	0.004	0.004	0.000	0.000	0.000	0.000
207	A	250	THR	0	-0.019	-0.031	101.177	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	251	THR	0	-0.037	-0.030	104.820	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	252	GLU	-1	-0.955	-0.971	107.938	-2.928	-2.928	0.000	0.000	0.000	0.000
210	A	253	ASP	-1	-0.830	-0.871	103.506	-3.099	-3.099	0.000	0.000	0.000	0.000
211	A	254	VAL	0	-0.005	-0.012	106.700	0.014	0.014	0.000	0.000	0.000	0.000
212	A	255	SER	0	-0.053	-0.040	103.973	0.009	0.009	0.000	0.000	0.000	0.000
213	A	256	PRO	0	-0.002	-0.004	100.520	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	257	SER	0	0.002	0.014	98.816	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	258	MET	0	-0.028	-0.026	99.830	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	259	HIS	1	0.788	0.888	99.441	3.205	3.205	0.000	0.000	0.000	0.000
217	A	260	THR	0	0.096	0.039	104.298	0.024	0.024	0.000	0.000	0.000	0.000
218	A	261	LEU	0	-0.023	-0.006	106.801	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	262	LEU	0	0.014	0.011	106.799	0.024	0.024	0.000	0.000	0.000	0.000
220	A	263	GLY	0	-0.007	-0.009	108.291	0.018	0.018	0.000	0.000	0.000	0.000
221	A	264	VAL	0	-0.032	-0.023	109.524	0.016	0.016	0.000	0.000	0.000	0.000
222	A	265	LYS	1	0.958	0.959	111.732	2.852	2.852	0.000	0.000	0.000	0.000
223	A	266	ASN	0	-0.062	-0.017	114.847	0.008	0.008	0.000	0.000	0.000	0.000
224	A	267	MET	-1	-0.909	-0.927	116.259	-2.725	-2.725	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:44:VAL)