FMO DATABASE

FMODB ID: 535JZ

Calculation Name: 3CUQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3CUQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q96H20

Base Structure: X-ray

Registration Date: 2023-03-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2399559.960989
FMO2-HF: Nuclear repulsion	2313383.360974
FMO2-HF: Total energy	-86176.600015
FMO2-MP2: Total energy	-86428.700292

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:34:ALA)

Summations of interaction energy for fragment #1(A:34: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.
-1.138	0.68	2.066	-1.574	-2.309	0

Interaction energy analysis for fragmet #1(A:34:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.001

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	36	MET	0	0.025	0.008	3.642	-2.314	-0.696	-0.002	-0.757	-0.858	0.001
4	A	37	SER	0	0.010	-0.001	2.047	-0.195	-0.282	2.070	-0.790	-1.193	-0.001
5	A	38	LYS	1	0.987	1.005	3.964	1.169	1.388	-0.001	-0.025	-0.193	0.000
6	A	39	GLN	0	0.012	-0.025	5.343	0.290	0.358	-0.001	-0.002	-0.065	0.000
7	A	40	LEU	0	0.012	0.025	6.887	0.173	0.173	0.000	0.000	0.000	0.000
8	A	41	ASP	-1	-0.897	-0.965	7.094	-0.716	-0.716	0.000	0.000	0.000	0.000
9	A	42	MET	0	-0.080	-0.025	9.457	0.078	0.078	0.000	0.000	0.000	0.000
10	A	43	PHE	0	0.041	0.022	11.598	0.063	0.063	0.000	0.000	0.000	0.000
11	A	44	LYS	1	0.931	0.979	11.350	0.383	0.383	0.000	0.000	0.000	0.000
12	A	45	THR	0	0.065	0.025	14.216	0.021	0.021	0.000	0.000	0.000	0.000
13	A	46	ASN	0	-0.045	-0.019	15.792	0.022	0.022	0.000	0.000	0.000	0.000
14	A	47	LEU	0	0.013	0.011	17.581	0.024	0.024	0.000	0.000	0.000	0.000
15	A	48	GLU	-1	-0.900	-0.956	16.826	-0.203	-0.203	0.000	0.000	0.000	0.000
16	A	49	GLU	-1	-0.939	-0.947	20.490	-0.134	-0.134	0.000	0.000	0.000	0.000
17	A	50	PHE	0	-0.018	-0.005	22.098	0.016	0.016	0.000	0.000	0.000	0.000
18	A	51	ALA	0	0.019	0.000	23.144	0.013	0.013	0.000	0.000	0.000	0.000
19	A	52	SER	0	-0.100	-0.063	24.647	0.010	0.010	0.000	0.000	0.000	0.000
20	A	53	LYS	1	0.934	0.961	26.586	0.083	0.083	0.000	0.000	0.000	0.000
21	A	54	HIS	0	-0.015	-0.002	27.177	0.010	0.010	0.000	0.000	0.000	0.000
22	A	55	LYS	1	0.964	0.999	28.759	0.067	0.067	0.000	0.000	0.000	0.000
23	A	56	GLN	0	-0.044	-0.049	29.655	0.002	0.002	0.000	0.000	0.000	0.000
24	A	57	GLU	-1	-0.865	-0.928	32.223	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	58	ILE	0	0.026	0.016	28.140	0.005	0.005	0.000	0.000	0.000	0.000
26	A	59	ARG	1	0.915	0.952	29.595	0.056	0.056	0.000	0.000	0.000	0.000
27	A	60	LYS	1	0.930	0.989	34.353	0.034	0.034	0.000	0.000	0.000	0.000
28	A	61	ASN	0	-0.035	-0.034	35.806	0.004	0.004	0.000	0.000	0.000	0.000
29	A	62	PRO	0	0.083	0.031	36.484	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	63	GLU	-1	-0.899	-0.956	36.587	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	64	PHE	0	-0.027	-0.009	30.077	0.000	0.000	0.000	0.000	0.000	0.000
32	A	65	ARG	1	0.895	0.958	31.905	0.020	0.020	0.000	0.000	0.000	0.000
33	A	66	VAL	0	0.044	0.033	31.511	0.000	0.000	0.000	0.000	0.000	0.000
34	A	67	GLN	0	0.016	0.028	31.961	0.004	0.004	0.000	0.000	0.000	0.000
35	A	68	PHE	0	-0.008	-0.005	23.898	0.001	0.001	0.000	0.000	0.000	0.000
36	A	69	GLN	0	-0.023	-0.026	27.402	0.005	0.005	0.000	0.000	0.000	0.000
37	A	70	ASP	-1	-0.856	-0.942	28.112	0.011	0.011	0.000	0.000	0.000	0.000
38	A	71	MET	0	-0.074	-0.033	26.802	0.002	0.002	0.000	0.000	0.000	0.000
39	A	72	CYS	0	-0.060	-0.022	24.062	0.002	0.002	0.000	0.000	0.000	0.000
40	A	73	ALA	0	0.032	0.004	23.882	0.008	0.008	0.000	0.000	0.000	0.000
41	A	74	THR	0	-0.046	-0.007	25.992	0.009	0.009	0.000	0.000	0.000	0.000
42	A	75	ILE	0	-0.078	-0.036	19.972	0.007	0.007	0.000	0.000	0.000	0.000
43	A	76	GLY	0	0.004	0.017	21.166	0.014	0.014	0.000	0.000	0.000	0.000
44	A	77	VAL	0	-0.091	-0.041	18.299	0.010	0.010	0.000	0.000	0.000	0.000
45	A	78	ASP	-1	-0.795	-0.930	20.978	0.021	0.021	0.000	0.000	0.000	0.000
46	A	79	PRO	0	-0.064	-0.027	21.988	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	80	LEU	0	0.033	0.000	23.414	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	81	ALA	0	-0.025	0.029	21.653	0.002	0.002	0.000	0.000	0.000	0.000
49	A	82	SER	0	-0.016	-0.016	19.988	0.000	0.000	0.000	0.000	0.000	0.000
50	A	83	GLY	0	0.097	0.052	22.273	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	84	LYS	1	0.927	0.967	14.101	0.024	0.024	0.000	0.000	0.000	0.000
52	A	85	GLY	0	0.004	0.006	17.214	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	86	PHE	0	0.037	0.005	12.072	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	87	TRP	0	0.046	0.012	17.968	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	88	SER	0	0.044	0.018	21.189	0.001	0.001	0.000	0.000	0.000	0.000
56	A	89	GLU	-1	-0.960	-0.965	17.593	-0.119	-0.119	0.000	0.000	0.000	0.000
57	A	90	MET	0	-0.019	-0.018	17.134	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	91	LEU	0	-0.064	-0.029	22.306	0.003	0.003	0.000	0.000	0.000	0.000
59	A	92	GLY	0	-0.040	-0.009	24.978	0.005	0.005	0.000	0.000	0.000	0.000
60	A	93	VAL	0	-0.049	-0.033	25.509	0.005	0.005	0.000	0.000	0.000	0.000
61	A	94	GLY	0	0.059	0.021	26.364	0.006	0.006	0.000	0.000	0.000	0.000
62	A	95	ASP	-1	-0.896	-0.955	27.228	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	96	PHE	0	-0.092	-0.019	29.652	0.001	0.001	0.000	0.000	0.000	0.000
64	A	97	TYR	0	-0.010	-0.013	30.055	0.003	0.003	0.000	0.000	0.000	0.000
65	A	98	TYR	0	-0.080	-0.072	25.241	0.001	0.001	0.000	0.000	0.000	0.000
66	A	99	GLU	-1	-0.893	-0.939	31.551	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	100	LEU	0	0.002	0.010	34.504	0.002	0.002	0.000	0.000	0.000	0.000
68	A	101	GLY	0	-0.014	-0.018	34.963	0.002	0.002	0.000	0.000	0.000	0.000
69	A	102	VAL	0	0.029	0.025	35.323	0.002	0.002	0.000	0.000	0.000	0.000
70	A	103	GLN	0	0.110	0.059	37.803	0.000	0.000	0.000	0.000	0.000	0.000
71	A	104	ILE	0	-0.061	-0.028	37.830	0.001	0.001	0.000	0.000	0.000	0.000
72	A	105	ILE	0	-0.054	-0.030	37.032	0.002	0.002	0.000	0.000	0.000	0.000
73	A	106	GLU	-1	-0.857	-0.944	41.274	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	107	VAL	0	-0.023	-0.005	43.882	0.000	0.000	0.000	0.000	0.000	0.000
75	A	108	CYS	0	-0.046	-0.025	43.933	0.001	0.001	0.000	0.000	0.000	0.000
76	A	109	LEU	0	-0.018	-0.006	44.114	0.001	0.001	0.000	0.000	0.000	0.000
77	A	110	ALA	0	0.022	0.024	47.374	0.000	0.000	0.000	0.000	0.000	0.000
78	A	111	LEU	0	-0.014	-0.026	49.415	0.000	0.000	0.000	0.000	0.000	0.000
79	A	112	LYS	1	0.969	0.989	47.825	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	113	HIS	0	-0.032	0.001	50.926	0.000	0.000	0.000	0.000	0.000	0.000
81	A	114	ARG	1	0.889	0.945	54.527	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	115	ASN	0	0.047	-0.002	50.683	0.001	0.001	0.000	0.000	0.000	0.000
83	A	116	GLY	0	0.057	0.045	52.979	0.001	0.001	0.000	0.000	0.000	0.000
84	A	117	GLY	0	-0.013	-0.008	48.764	0.001	0.001	0.000	0.000	0.000	0.000
85	A	118	LEU	0	-0.016	-0.014	47.774	0.001	0.001	0.000	0.000	0.000	0.000
86	A	119	ILE	0	-0.013	0.006	46.687	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	120	THR	0	0.084	0.046	48.040	0.001	0.001	0.000	0.000	0.000	0.000
88	A	121	LEU	0	-0.017	-0.024	42.613	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	122	GLU	-1	-0.956	-0.982	46.440	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	123	GLU	-1	-0.878	-0.943	48.976	0.001	0.001	0.000	0.000	0.000	0.000
91	A	124	LEU	0	0.040	0.013	42.398	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	125	HIS	0	-0.053	-0.043	43.612	0.000	0.000	0.000	0.000	0.000	0.000
93	A	126	GLN	0	-0.003	-0.006	45.959	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	127	GLN	0	-0.047	-0.045	47.847	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	128	VAL	0	0.014	0.006	41.627	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	129	LEU	0	-0.034	-0.014	43.522	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	130	LYS	1	0.894	0.960	45.866	0.005	0.005	0.000	0.000	0.000	0.000
98	A	131	GLY	0	0.017	0.010	46.423	0.000	0.000	0.000	0.000	0.000	0.000
99	A	132	ARG	1	0.824	0.925	36.458	0.017	0.017	0.000	0.000	0.000	0.000
100	A	133	GLY	0	0.000	0.016	43.645	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	134	LYS	1	0.897	0.918	45.314	0.025	0.025	0.000	0.000	0.000	0.000
102	A	135	PHE	0	-0.093	-0.035	39.702	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	136	ALA	0	0.075	0.052	42.955	0.001	0.001	0.000	0.000	0.000	0.000
104	A	137	GLN	0	-0.028	-0.045	43.598	0.000	0.000	0.000	0.000	0.000	0.000
105	A	138	ASP	-1	-0.840	-0.926	38.734	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	139	VAL	0	-0.023	0.006	38.338	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	140	SER	0	-0.013	-0.017	38.659	0.002	0.002	0.000	0.000	0.000	0.000
108	A	141	GLN	0	0.103	0.017	40.433	0.000	0.000	0.000	0.000	0.000	0.000
109	A	142	ASP	-1	-0.833	-0.913	36.398	0.002	0.002	0.000	0.000	0.000	0.000
110	A	143	ASP	-1	-0.790	-0.886	35.738	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	144	LEU	0	0.032	0.021	36.413	0.001	0.001	0.000	0.000	0.000	0.000
112	A	145	ILE	0	0.029	0.015	36.878	0.002	0.002	0.000	0.000	0.000	0.000
113	A	146	ARG	1	0.820	0.909	31.016	0.001	0.001	0.000	0.000	0.000	0.000
114	A	147	ALA	0	0.029	0.013	33.384	0.003	0.003	0.000	0.000	0.000	0.000
115	A	148	ILE	0	0.010	0.014	34.346	0.003	0.003	0.000	0.000	0.000	0.000
116	A	149	LYS	1	0.923	0.950	32.853	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	150	LYS	1	0.914	0.957	26.962	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	151	LEU	0	0.044	0.041	31.572	0.003	0.003	0.000	0.000	0.000	0.000
119	A	152	LYS	1	0.892	0.958	33.732	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	153	ALA	0	-0.029	-0.006	29.601	0.004	0.004	0.000	0.000	0.000	0.000
121	A	154	LEU	0	-0.070	-0.029	31.555	0.003	0.003	0.000	0.000	0.000	0.000
122	A	155	GLY	0	0.000	0.008	33.697	0.000	0.000	0.000	0.000	0.000	0.000
123	A	156	THR	0	-0.049	-0.041	35.646	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	157	GLY	0	0.068	0.028	39.095	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	158	PHE	0	0.032	0.021	38.440	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	159	GLY	0	-0.093	-0.048	39.618	0.004	0.004	0.000	0.000	0.000	0.000
127	A	160	ILE	0	-0.016	0.010	38.205	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	161	ILE	0	-0.004	-0.004	42.129	0.002	0.002	0.000	0.000	0.000	0.000
129	A	162	PRO	0	-0.001	0.013	43.937	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	163	VAL	0	0.042	0.011	46.289	0.001	0.001	0.000	0.000	0.000	0.000
131	A	164	GLY	0	0.058	0.014	49.426	0.000	0.000	0.000	0.000	0.000	0.000
132	A	165	GLY	0	-0.031	0.003	49.593	0.001	0.001	0.000	0.000	0.000	0.000
133	A	166	THR	0	-0.019	-0.012	47.360	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	167	TYR	0	-0.019	-0.009	42.471	0.001	0.001	0.000	0.000	0.000	0.000
135	A	168	LEU	0	0.014	0.004	46.162	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	169	ILE	0	-0.050	-0.034	42.337	0.002	0.002	0.000	0.000	0.000	0.000
137	A	170	GLN	0	0.012	0.012	44.148	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	171	SER	0	-0.018	-0.017	43.068	0.001	0.001	0.000	0.000	0.000	0.000
139	A	172	VAL	0	0.016	0.013	43.979	0.000	0.000	0.000	0.000	0.000	0.000
140	A	173	PRO	0	-0.048	-0.032	43.135	0.001	0.001	0.000	0.000	0.000	0.000
141	A	174	ALA	0	0.074	0.045	45.128	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	175	GLU	-1	-0.956	-0.979	45.680	0.028	0.028	0.000	0.000	0.000	0.000
143	A	176	LEU	0	-0.015	-0.024	42.978	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	177	ASN	0	0.025	0.031	46.677	0.001	0.001	0.000	0.000	0.000	0.000
145	A	178	MET	0	0.076	0.035	48.796	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	179	ASP	-1	-0.816	-0.895	49.765	0.021	0.021	0.000	0.000	0.000	0.000
147	A	180	HIS	0	-0.016	-0.016	50.745	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	181	THR	0	0.004	0.005	47.741	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	182	VAL	0	0.017	-0.004	50.364	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	183	VAL	0	0.012	0.015	53.080	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	184	LEU	0	0.016	0.022	50.169	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	185	GLN	0	-0.072	-0.049	48.810	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	186	LEU	0	-0.046	-0.016	53.390	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	187	ALA	0	-0.006	-0.007	56.042	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	188	GLU	-1	-0.947	-0.982	52.720	0.007	0.007	0.000	0.000	0.000	0.000
156	A	189	LYS	1	0.906	0.968	55.946	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	190	ASN	0	-0.046	-0.029	58.715	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	191	GLY	0	0.015	0.012	58.629	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	192	TYR	0	-0.026	-0.018	59.682	0.000	0.000	0.000	0.000	0.000	0.000
160	A	193	VAL	0	0.022	0.022	59.486	0.000	0.000	0.000	0.000	0.000	0.000
161	A	194	THR	0	0.029	0.013	62.214	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	195	VAL	0	0.045	0.020	64.821	0.000	0.000	0.000	0.000	0.000	0.000
163	A	196	SER	0	-0.016	-0.042	65.867	0.001	0.001	0.000	0.000	0.000	0.000
164	A	197	GLU	-1	-0.905	-0.960	62.388	0.011	0.011	0.000	0.000	0.000	0.000
165	A	198	ILE	0	0.003	0.012	60.253	0.000	0.000	0.000	0.000	0.000	0.000
166	A	199	LYN	0	-0.006	-0.002	62.429	0.001	0.001	0.000	0.000	0.000	0.000
167	A	200	ALA	0	-0.014	0.004	64.634	0.000	0.000	0.000	0.000	0.000	0.000
168	A	201	SER	0	-0.007	-0.020	61.225	0.000	0.000	0.000	0.000	0.000	0.000
169	A	202	LEU	0	-0.016	-0.012	56.653	0.000	0.000	0.000	0.000	0.000	0.000
170	A	203	LYS	1	0.791	0.900	60.272	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	204	TRP	0	-0.030	-0.003	55.888	0.001	0.001	0.000	0.000	0.000	0.000
172	A	205	GLU	-1	-0.900	-0.958	62.536	0.016	0.016	0.000	0.000	0.000	0.000
173	A	206	THR	0	-0.002	-0.011	63.916	0.000	0.000	0.000	0.000	0.000	0.000
174	A	207	GLU	-1	-0.842	-0.927	63.602	0.016	0.016	0.000	0.000	0.000	0.000
175	A	208	ARG	1	0.851	0.904	55.862	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	209	ALA	0	0.010	0.007	60.213	0.000	0.000	0.000	0.000	0.000	0.000
177	A	210	ARG	1	0.925	0.959	61.441	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	211	GLN	0	0.012	0.009	58.741	0.000	0.000	0.000	0.000	0.000	0.000
179	A	212	VAL	0	-0.018	0.000	55.685	0.000	0.000	0.000	0.000	0.000	0.000
180	A	213	LEU	0	-0.032	-0.015	57.946	0.000	0.000	0.000	0.000	0.000	0.000
181	A	214	GLU	-1	-0.955	-0.984	60.020	0.015	0.015	0.000	0.000	0.000	0.000
182	A	215	HIS	0	-0.099	-0.059	52.453	0.000	0.000	0.000	0.000	0.000	0.000
183	A	216	LEU	0	0.029	0.018	54.717	0.000	0.000	0.000	0.000	0.000	0.000
184	A	217	LEU	0	-0.048	-0.026	57.051	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	218	LYS	1	0.898	0.943	56.701	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	219	GLU	-1	-0.862	-0.919	52.608	0.018	0.018	0.000	0.000	0.000	0.000
187	A	220	GLY	0	-0.028	0.009	54.310	0.000	0.000	0.000	0.000	0.000	0.000
188	A	221	LEU	0	-0.036	-0.012	51.454	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	222	ALA	0	-0.027	-0.021	55.626	0.000	0.000	0.000	0.000	0.000	0.000
190	A	223	TRP	0	0.006	0.009	59.125	0.000	0.000	0.000	0.000	0.000	0.000
191	A	224	LEU	0	-0.030	-0.016	62.580	0.000	0.000	0.000	0.000	0.000	0.000
192	A	225	ASP	-1	-0.778	-0.889	65.807	0.006	0.006	0.000	0.000	0.000	0.000
193	A	226	LEU	0	-0.046	-0.045	68.598	0.000	0.000	0.000	0.000	0.000	0.000
194	A	227	GLN	0	-0.059	-0.029	71.867	0.000	0.000	0.000	0.000	0.000	0.000
195	A	228	ALA	0	0.023	0.040	70.213	0.000	0.000	0.000	0.000	0.000	0.000
196	A	229	PRO	0	0.001	-0.017	71.602	0.000	0.000	0.000	0.000	0.000	0.000
197	A	230	GLY	0	-0.027	-0.013	72.497	0.000	0.000	0.000	0.000	0.000	0.000
198	A	231	GLU	-1	-0.812	-0.900	69.602	0.010	0.010	0.000	0.000	0.000	0.000
199	A	232	ALA	0	0.004	0.018	68.936	0.000	0.000	0.000	0.000	0.000	0.000
200	A	233	HIS	1	0.838	0.936	66.003	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	234	TYR	0	-0.007	-0.011	61.827	0.000	0.000	0.000	0.000	0.000	0.000
202	A	235	TRP	0	0.011	-0.020	61.633	0.000	0.000	0.000	0.000	0.000	0.000
203	A	236	LEU	0	-0.004	-0.007	55.005	0.000	0.000	0.000	0.000	0.000	0.000
204	A	237	PRO	0	0.007	0.005	56.763	0.000	0.000	0.000	0.000	0.000	0.000
205	A	238	ALA	0	-0.012	0.018	52.268	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	239	LEU	0	-0.061	-0.012	53.819	0.000	0.000	0.000	0.000	0.000	0.000
207	A	240	PHE	0	-0.026	-0.018	55.960	0.000	0.000	0.000	0.000	0.000	0.000
208	A	241	THR	0	-0.005	-0.001	57.113	0.000	0.000	0.000	0.000	0.000	0.000
209	A	242	ASP	-1	-0.905	-0.948	57.963	0.001	0.001	0.000	0.000	0.000	0.000
210	A	243	LEU	0	-0.001	0.009	55.650	0.000	0.000	0.000	0.000	0.000	0.000
211	A	244	TYR	0	-0.044	-0.050	57.651	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	245	SER	0	-0.053	-0.036	57.303	0.000	0.000	0.000	0.000	0.000	0.000
213	A	246	GLN	0	0.053	0.053	51.184	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	247	GLU	-1	-0.925	-0.947	53.167	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	248	ILE	0	-0.076	-0.046	55.245	0.001	0.001	0.000	0.000	0.000	0.000
216	A	249	THR	0	0.014	0.005	52.033	0.000	0.000	0.000	0.000	0.000	0.000
217	A	250	ALA	0	-0.018	-0.011	50.049	0.000	0.000	0.000	0.000	0.000	0.000
218	A	251	GLU	-1	-0.996	-0.985	48.933	0.000	0.000	0.000	0.000	0.000	0.000
219	A	252	GLU	-1	-0.965	-0.974	44.564	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:ALA)