FMO DATABASE

FMODB ID: QY95Y

Calculation Name: 4Z9P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Z9P

Chain ID: A

ChEMBL ID:

UniProt ID: P18272

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	307
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4321184.907775
FMO2-HF: Nuclear repulsion	4201796.240628
FMO2-HF: Total energy	-119388.667146
FMO2-MP2: Total energy	-119738.336462

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:35:ALA)

Summations of interaction energy for fragment #1(A:35: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.
-3.89	-2.377	-0.004	-0.629	-0.88	0.002

Interaction energy analysis for fragmet #1(A:35:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.011

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	37	ARG	1	0.943	0.977	3.813	-3.894	-2.563	-0.005	-0.574	-0.752	0.002
4	A	38	GLN	0	0.009	0.002	4.007	-0.678	-0.496	0.001	-0.055	-0.128	0.000
5	A	39	ARG	1	0.933	0.969	6.572	0.239	0.239	0.000	0.000	0.000	0.000
6	A	40	VAL	0	-0.017	-0.015	8.553	-0.090	-0.090	0.000	0.000	0.000	0.000
7	A	41	ILE	0	0.007	0.003	12.020	0.035	0.035	0.000	0.000	0.000	0.000
8	A	42	PRO	0	-0.009	0.000	14.968	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	43	VAL	0	0.034	0.023	18.500	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	44	TYR	0	0.001	-0.018	20.917	0.006	0.006	0.000	0.000	0.000	0.000
11	A	45	GLN	0	0.001	-0.004	24.338	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	46	VAL	0	0.024	0.022	27.168	0.006	0.006	0.000	0.000	0.000	0.000
13	A	47	ASN	0	-0.041	-0.028	30.519	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	48	ASN	0	0.006	-0.035	32.884	0.001	0.001	0.000	0.000	0.000	0.000
15	A	49	LEU	0	0.008	0.027	27.754	0.001	0.001	0.000	0.000	0.000	0.000
16	A	50	GLU	-1	-0.847	-0.915	31.545	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	51	GLU	-1	-0.664	-0.796	33.881	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	52	ILE	0	-0.010	-0.022	29.020	0.002	0.002	0.000	0.000	0.000	0.000
19	A	53	CYS	0	-0.091	-0.057	29.490	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	54	GLN	0	0.004	0.003	30.643	0.002	0.002	0.000	0.000	0.000	0.000
21	A	55	LEU	0	0.051	0.042	31.805	0.002	0.002	0.000	0.000	0.000	0.000
22	A	56	ILE	0	-0.086	-0.045	26.126	0.003	0.003	0.000	0.000	0.000	0.000
23	A	57	ILE	0	-0.039	-0.021	29.151	0.001	0.001	0.000	0.000	0.000	0.000
24	A	58	GLN	0	0.041	0.033	30.811	0.003	0.003	0.000	0.000	0.000	0.000
25	A	59	ALA	0	-0.001	-0.003	29.226	0.003	0.003	0.000	0.000	0.000	0.000
26	A	60	PHE	0	-0.046	-0.052	22.971	0.003	0.003	0.000	0.000	0.000	0.000
27	A	61	GLU	-1	-0.866	-0.910	28.684	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	62	ALA	0	-0.029	-0.006	32.021	0.001	0.001	0.000	0.000	0.000	0.000
29	A	63	GLY	0	-0.048	-0.020	28.904	0.004	0.004	0.000	0.000	0.000	0.000
30	A	64	VAL	0	-0.047	-0.018	27.060	0.007	0.007	0.000	0.000	0.000	0.000
31	A	65	ASP	-1	-0.860	-0.914	22.755	0.056	0.056	0.000	0.000	0.000	0.000
32	A	66	PHE	0	0.004	-0.023	22.482	0.009	0.009	0.000	0.000	0.000	0.000
33	A	67	GLN	0	-0.065	-0.045	19.812	0.025	0.025	0.000	0.000	0.000	0.000
34	A	68	GLU	-1	-0.882	-0.918	16.096	0.143	0.143	0.000	0.000	0.000	0.000
35	A	69	SER	0	-0.035	-0.017	17.263	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	70	ALA	0	0.007	0.005	19.005	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	71	ASP	-1	-0.848	-0.922	14.435	-0.060	-0.060	0.000	0.000	0.000	0.000
38	A	72	SER	0	-0.018	-0.029	17.809	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	73	PHE	0	0.018	0.005	19.825	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	74	LEU	0	0.011	0.006	19.763	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	75	LEU	0	-0.009	0.002	17.848	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	76	MET	0	-0.008	0.010	21.196	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	77	LEU	0	0.042	0.029	24.618	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	78	CYS	0	-0.053	-0.030	22.437	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	79	LEU	0	-0.028	-0.011	23.997	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	80	HIS	0	0.050	0.005	25.344	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	81	HIS	0	-0.071	-0.034	27.619	0.005	0.005	0.000	0.000	0.000	0.000
48	A	82	ALA	0	-0.016	-0.009	25.193	0.000	0.000	0.000	0.000	0.000	0.000
49	A	83	TYR	0	-0.030	-0.035	21.262	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	84	GLN	0	-0.017	0.008	27.654	0.001	0.001	0.000	0.000	0.000	0.000
51	A	85	GLY	0	0.026	0.014	29.100	0.005	0.005	0.000	0.000	0.000	0.000
52	A	86	ASP	-1	-0.878	-0.926	28.857	-0.066	-0.066	0.000	0.000	0.000	0.000
53	A	87	TYR	0	0.014	-0.026	24.771	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	88	LYS	1	0.842	0.913	24.496	0.079	0.079	0.000	0.000	0.000	0.000
55	A	89	LEU	0	0.023	0.004	24.686	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	90	PHE	0	0.008	0.000	18.829	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	91	LEU	0	-0.035	-0.011	19.765	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	92	GLU	-1	-0.871	-0.904	19.767	-0.126	-0.126	0.000	0.000	0.000	0.000
59	A	93	SER	0	0.027	0.014	20.357	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	94	GLY	0	0.010	-0.011	18.980	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	95	ALA	0	-0.001	0.007	17.119	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	96	VAL	0	0.029	0.017	15.347	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	97	LYS	1	0.929	0.971	14.323	0.153	0.153	0.000	0.000	0.000	0.000
64	A	98	TYR	0	-0.008	0.008	11.146	-0.079	-0.079	0.000	0.000	0.000	0.000
65	A	99	LEU	0	-0.005	-0.002	10.724	-0.110	-0.110	0.000	0.000	0.000	0.000
66	A	100	GLU	-1	-0.914	-0.965	9.557	-0.406	-0.406	0.000	0.000	0.000	0.000
67	A	101	GLY	0	-0.038	0.004	9.733	-0.084	-0.084	0.000	0.000	0.000	0.000
68	A	102	HIS	1	0.740	0.845	6.324	0.574	0.574	0.000	0.000	0.000	0.000
69	A	103	GLY	0	0.039	0.030	5.175	-0.072	-0.072	0.000	0.000	0.000	0.000
70	A	104	PHE	0	-0.024	-0.005	5.720	0.290	0.290	0.000	0.000	0.000	0.000
71	A	105	ARG	1	0.886	0.924	9.384	0.004	0.004	0.000	0.000	0.000	0.000
72	A	106	PHE	0	0.045	0.031	12.040	0.055	0.055	0.000	0.000	0.000	0.000
73	A	107	GLU	-1	-0.818	-0.883	15.593	0.050	0.050	0.000	0.000	0.000	0.000
74	A	108	VAL	0	0.029	0.023	18.146	0.011	0.011	0.000	0.000	0.000	0.000
75	A	109	LYS	1	0.846	0.915	19.110	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	110	LYS	1	0.857	0.911	24.064	0.008	0.008	0.000	0.000	0.000	0.000
77	A	111	ARG	1	0.877	0.943	25.092	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	112	ASP	-1	-0.781	-0.876	29.575	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	113	GLY	0	-0.007	-0.010	33.335	0.003	0.003	0.000	0.000	0.000	0.000
80	A	114	VAL	0	-0.058	-0.012	30.146	0.002	0.002	0.000	0.000	0.000	0.000
81	A	115	LYS	1	0.857	0.902	33.482	0.000	0.000	0.000	0.000	0.000	0.000
82	A	116	ARG	1	0.836	0.906	33.802	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	117	LEU	0	0.047	0.026	27.436	0.002	0.002	0.000	0.000	0.000	0.000
84	A	118	GLU	-1	-0.823	-0.911	28.725	0.025	0.025	0.000	0.000	0.000	0.000
85	A	119	GLU	-1	-0.849	-0.917	29.504	0.022	0.022	0.000	0.000	0.000	0.000
86	A	120	LEU	0	-0.055	-0.040	25.850	0.001	0.001	0.000	0.000	0.000	0.000
87	A	121	LEU	0	-0.039	-0.013	24.493	0.004	0.004	0.000	0.000	0.000	0.000
88	A	122	PRO	0	-0.049	0.000	20.669	0.003	0.003	0.000	0.000	0.000	0.000
89	A	123	ALA	0	-0.003	-0.016	23.521	0.008	0.008	0.000	0.000	0.000	0.000
90	A	124	VAL	0	-0.021	-0.010	20.068	0.001	0.001	0.000	0.000	0.000	0.000
91	A	125	SER	0	0.012	-0.011	21.841	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	126	SER	0	-0.017	-0.023	20.111	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	127	GLY	0	0.057	0.014	22.548	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	128	LYS	1	0.877	0.948	25.723	-0.088	-0.088	0.000	0.000	0.000	0.000
95	A	129	ASN	0	0.049	0.002	29.034	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	130	ILE	0	0.084	0.069	24.023	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	131	LYS	1	0.987	0.994	28.071	-0.069	-0.069	0.000	0.000	0.000	0.000
98	A	132	ARG	1	0.903	0.955	30.796	-0.052	-0.052	0.000	0.000	0.000	0.000
99	A	133	THR	0	-0.008	-0.015	31.037	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	134	LEU	0	0.008	-0.001	28.156	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	135	ALA	0	-0.004	0.005	32.665	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	136	ALA	0	-0.088	-0.039	35.794	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	137	MET	0	-0.065	-0.018	32.644	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	138	PRO	0	0.000	0.021	36.978	0.001	0.001	0.000	0.000	0.000	0.000
105	A	139	GLU	-1	-0.878	-0.956	38.169	0.000	0.000	0.000	0.000	0.000	0.000
106	A	140	GLU	-1	-0.948	-0.960	37.530	0.007	0.007	0.000	0.000	0.000	0.000
107	A	141	GLU	-1	-0.885	-0.955	38.169	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	142	THR	0	-0.101	-0.055	37.393	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	143	THR	0	-0.019	-0.026	36.602	0.002	0.002	0.000	0.000	0.000	0.000
110	A	144	GLU	-1	-0.903	-0.944	38.139	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	145	ALA	0	-0.036	-0.016	35.610	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	146	ASN	0	0.064	0.041	34.412	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	147	ALA	0	0.070	0.020	29.319	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	148	GLY	0	0.070	0.034	29.935	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	149	GLN	0	-0.019	-0.013	31.122	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	150	PHE	0	0.010	0.005	25.969	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	151	LEU	0	-0.026	-0.016	24.772	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	152	SER	0	0.019	0.005	27.551	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	153	PHE	0	0.014	0.013	29.993	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	154	ALA	0	0.035	0.002	25.632	0.000	0.000	0.000	0.000	0.000	0.000
121	A	155	SER	0	0.004	-0.012	25.707	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	156	LEU	0	-0.031	-0.001	26.764	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	157	PHE	0	-0.018	-0.024	26.219	0.002	0.002	0.000	0.000	0.000	0.000
124	A	158	LEU	0	-0.030	-0.013	21.599	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	159	PRO	0	-0.013	-0.007	24.533	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	160	LYS	1	0.900	0.947	26.735	0.043	0.043	0.000	0.000	0.000	0.000
127	A	161	LEU	0	0.029	0.039	20.926	0.005	0.005	0.000	0.000	0.000	0.000
128	A	162	VAL	0	-0.056	-0.045	20.153	0.007	0.007	0.000	0.000	0.000	0.000
129	A	163	VAL	0	-0.043	-0.012	23.201	0.003	0.003	0.000	0.000	0.000	0.000
130	A	164	GLY	0	0.026	0.021	26.413	0.006	0.006	0.000	0.000	0.000	0.000
131	A	165	GLU	-1	-0.777	-0.867	27.593	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	166	LYS	1	1.008	1.000	29.558	0.019	0.019	0.000	0.000	0.000	0.000
133	A	167	ALA	0	-0.011	-0.010	30.447	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	168	CYS	0	-0.014	0.006	28.146	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	169	LEU	0	0.026	0.006	30.157	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	170	GLU	-1	-0.816	-0.882	32.969	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	171	LYS	1	0.797	0.880	30.986	0.055	0.055	0.000	0.000	0.000	0.000
138	A	172	VAL	0	0.037	0.015	30.881	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	173	GLN	0	0.020	0.007	33.525	0.000	0.000	0.000	0.000	0.000	0.000
140	A	174	ARG	1	0.875	0.921	35.787	0.040	0.040	0.000	0.000	0.000	0.000
141	A	175	GLN	0	0.008	0.016	33.130	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	176	ILE	0	0.022	0.007	35.177	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	177	GLN	0	-0.028	-0.019	37.658	0.001	0.001	0.000	0.000	0.000	0.000
144	A	178	VAL	0	-0.026	-0.008	38.317	0.000	0.000	0.000	0.000	0.000	0.000
145	A	179	HIS	0	0.018	-0.012	33.505	0.001	0.001	0.000	0.000	0.000	0.000
146	A	180	ALA	0	0.020	0.015	39.175	0.000	0.000	0.000	0.000	0.000	0.000
147	A	181	GLU	-1	-0.898	-0.933	42.139	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	182	GLN	0	-0.116	-0.049	40.741	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	183	GLY	0	0.009	0.018	43.272	0.000	0.000	0.000	0.000	0.000	0.000
150	A	184	LEU	0	-0.086	-0.028	36.018	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	185	ILE	0	-0.036	-0.037	35.053	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	186	GLN	0	0.016	0.016	39.133	0.001	0.001	0.000	0.000	0.000	0.000
153	A	187	TYR	0	-0.015	-0.031	33.162	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	188	PRO	0	0.083	0.045	37.254	0.001	0.001	0.000	0.000	0.000	0.000
155	A	189	THR	0	0.017	-0.006	39.790	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	190	ALA	0	0.057	0.039	38.945	0.000	0.000	0.000	0.000	0.000	0.000
157	A	191	TRP	0	-0.048	-0.054	33.276	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	192	GLN	0	-0.045	-0.033	36.145	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	193	SER	0	0.002	0.021	38.058	0.001	0.001	0.000	0.000	0.000	0.000
160	A	194	VAL	0	0.039	-0.008	36.208	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	195	GLY	0	0.006	-0.003	34.918	0.000	0.000	0.000	0.000	0.000	0.000
162	A	196	HIS	0	0.079	0.068	32.816	0.004	0.004	0.000	0.000	0.000	0.000
163	A	197	MET	0	-0.031	-0.015	31.963	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	198	MET	0	-0.032	-0.015	30.399	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	199	VAL	0	0.019	0.028	28.899	0.001	0.001	0.000	0.000	0.000	0.000
166	A	200	ILE	0	0.032	0.018	27.208	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	201	PHE	0	-0.013	-0.010	25.861	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	202	ARG	1	0.818	0.875	24.429	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	203	LEU	0	0.031	0.047	21.956	0.001	0.001	0.000	0.000	0.000	0.000
170	A	204	MET	0	0.028	0.014	21.183	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	205	ARG	1	0.881	0.951	18.348	0.036	0.036	0.000	0.000	0.000	0.000
172	A	206	THR	0	-0.053	-0.046	18.114	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	207	ASN	0	0.033	0.020	16.624	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	208	PHE	0	-0.030	-0.010	11.107	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	209	LEU	0	0.053	0.033	14.336	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	210	ILE	0	0.051	0.023	15.799	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	211	LYS	1	0.820	0.902	16.884	0.102	0.102	0.000	0.000	0.000	0.000
178	A	212	PHE	0	0.002	-0.006	13.774	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	213	LEU	0	0.011	-0.003	16.632	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	214	LEU	0	0.024	0.023	19.145	0.005	0.005	0.000	0.000	0.000	0.000
181	A	215	ILE	0	-0.007	-0.017	18.460	0.003	0.003	0.000	0.000	0.000	0.000
182	A	216	HIS	0	0.007	0.002	18.190	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	217	GLN	0	0.006	-0.013	20.189	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	218	GLY	0	-0.024	-0.017	23.561	0.007	0.007	0.000	0.000	0.000	0.000
185	A	219	MET	0	-0.111	-0.048	19.543	0.007	0.007	0.000	0.000	0.000	0.000
186	A	220	HIS	1	0.712	0.835	20.421	0.171	0.171	0.000	0.000	0.000	0.000
187	A	221	MET	0	0.050	0.059	25.180	0.002	0.002	0.000	0.000	0.000	0.000
188	A	222	VAL	0	0.025	0.019	28.389	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	223	ALA	0	-0.012	-0.022	30.774	0.003	0.003	0.000	0.000	0.000	0.000
190	A	224	GLY	0	-0.006	-0.004	34.305	0.002	0.002	0.000	0.000	0.000	0.000
191	A	225	HIS	0	-0.020	0.007	32.476	0.001	0.001	0.000	0.000	0.000	0.000
192	A	226	ASP	-1	-0.713	-0.866	33.458	-0.053	-0.053	0.000	0.000	0.000	0.000
193	A	227	ALA	0	0.040	0.022	34.704	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	228	ASN	0	-0.010	-0.030	31.780	0.000	0.000	0.000	0.000	0.000	0.000
195	A	229	ASP	-1	-0.763	-0.875	29.239	-0.085	-0.085	0.000	0.000	0.000	0.000
196	A	230	ALA	0	-0.010	0.010	30.571	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	231	VAL	0	0.000	0.011	31.242	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	232	ILE	0	0.007	0.018	25.908	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	233	SER	0	0.019	-0.012	27.502	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	234	ASN	0	-0.037	-0.003	28.629	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	235	SER	0	-0.014	-0.026	27.508	0.001	0.001	0.000	0.000	0.000	0.000
202	A	236	VAL	0	-0.003	0.002	23.001	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	237	ALA	0	-0.017	-0.012	25.286	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	238	GLN	0	-0.037	-0.017	27.713	0.001	0.001	0.000	0.000	0.000	0.000
205	A	239	ALA	0	-0.034	-0.003	23.690	0.002	0.002	0.000	0.000	0.000	0.000
206	A	240	ARG	1	0.933	0.985	23.342	0.126	0.126	0.000	0.000	0.000	0.000
207	A	241	PHE	0	-0.005	-0.025	21.936	0.009	0.009	0.000	0.000	0.000	0.000
208	A	242	SER	0	-0.027	-0.001	23.159	0.009	0.009	0.000	0.000	0.000	0.000
209	A	243	GLY	0	-0.013	-0.022	21.681	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	244	LEU	0	-0.033	-0.023	18.423	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	245	LEU	0	0.030	0.018	22.559	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	246	ILE	0	0.017	0.027	23.503	0.001	0.001	0.000	0.000	0.000	0.000
213	A	247	VAL	0	0.012	-0.001	20.932	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	248	LYS	1	0.940	0.978	24.386	0.094	0.094	0.000	0.000	0.000	0.000
215	A	249	THR	0	0.043	0.005	27.019	0.003	0.003	0.000	0.000	0.000	0.000
216	A	250	VAL	0	-0.006	0.007	27.100	0.004	0.004	0.000	0.000	0.000	0.000
217	A	251	LEU	0	-0.060	-0.049	24.267	0.001	0.001	0.000	0.000	0.000	0.000
218	A	252	ASP	-1	-0.916	-0.941	28.814	-0.089	-0.089	0.000	0.000	0.000	0.000
219	A	253	HIS	0	-0.014	-0.014	31.945	0.003	0.003	0.000	0.000	0.000	0.000
220	A	254	ILE	0	-0.052	-0.028	31.347	0.004	0.004	0.000	0.000	0.000	0.000
221	A	255	LEU	0	-0.034	-0.008	29.175	0.001	0.001	0.000	0.000	0.000	0.000
222	A	256	GLN	0	0.067	0.022	32.705	0.004	0.004	0.000	0.000	0.000	0.000
223	A	257	LYS	1	0.883	0.952	36.047	0.058	0.058	0.000	0.000	0.000	0.000
224	A	258	THR	0	-0.038	-0.007	38.341	0.002	0.002	0.000	0.000	0.000	0.000
225	A	259	GLU	-1	-0.762	-0.840	41.532	-0.051	-0.051	0.000	0.000	0.000	0.000
226	A	260	ARG	1	0.842	0.894	40.441	0.052	0.052	0.000	0.000	0.000	0.000
227	A	261	GLY	0	0.051	0.014	37.155	0.000	0.000	0.000	0.000	0.000	0.000
228	A	262	VAL	0	-0.004	-0.007	32.281	0.001	0.001	0.000	0.000	0.000	0.000
229	A	263	ARG	1	0.827	0.903	34.892	0.057	0.057	0.000	0.000	0.000	0.000
230	A	264	LEU	0	0.023	0.017	30.601	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	265	HIS	0	0.114	0.068	34.525	0.004	0.004	0.000	0.000	0.000	0.000
232	A	266	PRO	0	0.008	-0.007	36.722	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	267	LEU	0	0.019	0.007	37.920	0.001	0.001	0.000	0.000	0.000	0.000
234	A	268	ALA	0	-0.047	-0.021	32.876	0.001	0.001	0.000	0.000	0.000	0.000
235	A	269	ARG	1	0.886	0.931	33.829	0.053	0.053	0.000	0.000	0.000	0.000
236	A	270	THR	0	-0.008	0.008	36.246	0.001	0.001	0.000	0.000	0.000	0.000
237	A	271	ALA	0	0.062	0.012	35.452	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	272	LYS	1	0.910	0.969	34.632	0.035	0.035	0.000	0.000	0.000	0.000
239	A	273	VAL	0	0.066	0.046	31.689	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	274	LYS	1	0.976	0.982	30.893	0.062	0.062	0.000	0.000	0.000	0.000
241	A	275	ASN	0	0.018	0.007	28.253	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	276	GLU	-1	-0.736	-0.861	26.639	-0.070	-0.070	0.000	0.000	0.000	0.000
243	A	277	VAL	0	0.021	0.017	26.238	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	278	ASN	0	-0.042	-0.026	25.457	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	279	SER	0	-0.007	-0.014	22.416	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	280	PHE	0	0.031	0.020	21.365	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	281	LYS	1	0.969	0.987	21.697	0.117	0.117	0.000	0.000	0.000	0.000
248	A	282	ALA	0	-0.030	-0.012	18.983	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	283	ALA	0	0.026	0.011	17.182	-0.028	-0.028	0.000	0.000	0.000	0.000
250	A	284	LEU	0	0.026	0.012	17.157	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	285	SER	0	-0.020	-0.006	17.970	-0.024	-0.024	0.000	0.000	0.000	0.000
252	A	286	SER	0	-0.039	-0.029	12.538	-0.035	-0.035	0.000	0.000	0.000	0.000
253	A	287	LEU	0	-0.013	0.008	13.624	-0.043	-0.043	0.000	0.000	0.000	0.000
254	A	288	ALA	0	0.030	0.008	15.502	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	289	LYS	1	0.854	0.930	12.020	0.345	0.345	0.000	0.000	0.000	0.000
256	A	290	HIS	0	-0.037	-0.012	9.332	-0.049	-0.049	0.000	0.000	0.000	0.000
257	A	291	GLY	0	0.035	0.019	13.443	0.013	0.013	0.000	0.000	0.000	0.000
258	A	292	GLU	-1	-0.829	-0.901	16.672	-0.196	-0.196	0.000	0.000	0.000	0.000
259	A	293	TYR	0	0.017	-0.009	14.435	0.007	0.007	0.000	0.000	0.000	0.000
260	A	294	ALA	0	-0.010	0.009	16.208	0.007	0.007	0.000	0.000	0.000	0.000
261	A	295	PRO	0	-0.035	-0.023	17.124	0.010	0.010	0.000	0.000	0.000	0.000
262	A	296	PHE	0	0.032	0.008	17.614	0.019	0.019	0.000	0.000	0.000	0.000
263	A	297	ALA	0	0.034	0.020	14.519	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	298	ARG	1	0.888	0.957	14.713	0.107	0.107	0.000	0.000	0.000	0.000
265	A	299	LEU	0	0.022	0.005	16.928	0.010	0.010	0.000	0.000	0.000	0.000
266	A	300	LEU	0	-0.026	-0.006	13.409	0.014	0.014	0.000	0.000	0.000	0.000
267	A	301	ASN	0	-0.061	-0.031	12.223	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	302	LEU	0	0.037	0.035	10.008	-0.042	-0.042	0.000	0.000	0.000	0.000
269	A	303	SER	0	0.051	0.007	7.016	0.016	0.016	0.000	0.000	0.000	0.000
270	A	304	GLY	0	-0.004	-0.003	9.134	0.018	0.018	0.000	0.000	0.000	0.000
271	A	305	VAL	0	0.027	0.016	12.066	0.040	0.040	0.000	0.000	0.000	0.000
272	A	306	ASN	0	-0.005	-0.013	13.964	0.018	0.018	0.000	0.000	0.000	0.000
273	A	307	ASN	0	-0.023	-0.005	14.128	0.039	0.039	0.000	0.000	0.000	0.000
274	A	308	LEU	0	-0.033	-0.021	17.288	0.009	0.009	0.000	0.000	0.000	0.000
275	A	309	GLU	-1	-0.896	-0.936	19.668	-0.060	-0.060	0.000	0.000	0.000	0.000
276	A	310	HIS	0	0.055	0.027	21.437	0.005	0.005	0.000	0.000	0.000	0.000
277	A	311	GLY	0	0.027	0.008	25.113	0.002	0.002	0.000	0.000	0.000	0.000
278	A	312	LEU	0	-0.059	-0.020	20.383	0.005	0.005	0.000	0.000	0.000	0.000
279	A	313	PHE	0	-0.072	-0.034	21.682	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	314	PRO	0	0.039	0.029	27.381	0.001	0.001	0.000	0.000	0.000	0.000
281	A	315	GLN	0	-0.027	-0.037	30.869	0.004	0.004	0.000	0.000	0.000	0.000
282	A	316	LEU	0	-0.025	-0.020	27.530	0.001	0.001	0.000	0.000	0.000	0.000
283	A	317	SER	0	-0.007	-0.015	29.910	0.001	0.001	0.000	0.000	0.000	0.000
284	A	318	ALA	0	0.013	0.010	31.595	0.002	0.002	0.000	0.000	0.000	0.000
285	A	319	ILE	0	-0.029	-0.017	34.182	0.002	0.002	0.000	0.000	0.000	0.000
286	A	320	ALA	0	0.003	-0.004	32.312	0.001	0.001	0.000	0.000	0.000	0.000
287	A	321	LEU	0	-0.006	0.010	34.406	0.001	0.001	0.000	0.000	0.000	0.000
288	A	322	GLY	0	0.009	0.012	36.502	0.002	0.002	0.000	0.000	0.000	0.000
289	A	323	VAL	0	-0.093	-0.043	36.935	0.001	0.001	0.000	0.000	0.000	0.000
290	A	324	ALA	0	-0.038	-0.011	36.077	0.001	0.001	0.000	0.000	0.000	0.000
291	A	325	THR	0	-0.059	-0.023	38.230	0.002	0.002	0.000	0.000	0.000	0.000
292	A	335	ASN	0	0.009	-0.016	21.433	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	336	VAL	0	0.024	0.000	19.528	0.006	0.006	0.000	0.000	0.000	0.000
294	A	337	GLY	0	0.009	0.000	20.640	0.002	0.002	0.000	0.000	0.000	0.000
295	A	338	GLU	-1	-0.858	-0.918	21.237	-0.135	-0.135	0.000	0.000	0.000	0.000
296	A	339	GLN	0	0.058	0.024	24.716	0.000	0.000	0.000	0.000	0.000	0.000
297	A	340	TYR	0	-0.007	-0.001	21.571	0.007	0.007	0.000	0.000	0.000	0.000
298	A	341	GLN	0	0.015	0.007	22.508	0.009	0.009	0.000	0.000	0.000	0.000
299	A	342	GLN	0	0.055	0.029	25.767	0.006	0.006	0.000	0.000	0.000	0.000
300	A	343	LEU	0	0.017	0.019	24.292	0.007	0.007	0.000	0.000	0.000	0.000
301	A	344	ARG	1	0.860	0.909	24.319	0.137	0.137	0.000	0.000	0.000	0.000
302	A	345	GLU	-1	-0.937	-0.944	27.088	-0.086	-0.086	0.000	0.000	0.000	0.000
303	A	346	ALA	0	0.028	0.012	30.639	0.006	0.006	0.000	0.000	0.000	0.000
304	A	347	ALA	0	-0.055	-0.040	28.615	0.005	0.005	0.000	0.000	0.000	0.000
305	A	348	THR	0	-0.094	-0.063	29.590	0.004	0.004	0.000	0.000	0.000	0.000
306	A	349	GLU	-1	-0.859	-0.915	31.669	-0.059	-0.059	0.000	0.000	0.000	0.000
307	A	350	ALA	0	-0.047	-0.011	33.614	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:ALA)