FMO DATABASE

FMODB ID: 76LYK

Calculation Name: 3WCY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WCY

Chain ID: A

ChEMBL ID:

UniProt ID: P01575

Base Structure: X-ray

Registration Date: 2023-09-24

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	320
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4252731.714319
FMO2-HF: Nuclear repulsion	4122496.47972
FMO2-HF: Total energy	-130235.234599
FMO2-MP2: Total energy	-130612.412094

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:ILE)

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

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.
-3.293	-0.012	3.217	-1.97	-4.528	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.040

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	VAL	0	-0.049	-0.019	3.408	-1.163	0.964	0.016	-0.998	-1.145	-0.002
4	A	12	TYR	0	-0.018	0.006	5.847	0.389	0.389	0.000	0.000	0.000	0.000
5	A	13	ILE	0	0.011	-0.007	8.852	0.058	0.058	0.000	0.000	0.000	0.000
6	A	14	ILE	0	0.001	0.010	12.269	0.058	0.058	0.000	0.000	0.000	0.000
7	A	15	ASP	-1	-0.770	-0.900	15.370	-0.259	-0.259	0.000	0.000	0.000	0.000
8	A	16	ASP	-1	-0.781	-0.894	16.441	-0.345	-0.345	0.000	0.000	0.000	0.000
9	A	17	ASN	0	-0.077	-0.021	14.932	0.008	0.008	0.000	0.000	0.000	0.000
10	A	18	TYR	0	0.041	0.010	9.751	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	19	THR	0	-0.038	-0.031	8.306	0.130	0.130	0.000	0.000	0.000	0.000
12	A	20	LEU	0	0.016	0.018	2.554	-1.606	-0.726	1.472	-0.407	-1.945	-0.001
13	A	63	SER	0	-0.012	-0.020	21.020	0.004	0.004	0.000	0.000	0.000	0.000
14	A	64	LEU	0	0.003	0.002	22.825	0.005	0.005	0.000	0.000	0.000	0.000
15	A	65	LEU	0	-0.025	-0.009	22.177	0.006	0.006	0.000	0.000	0.000	0.000
16	A	66	ASP	-1	-0.893	-0.938	19.376	-0.251	-0.251	0.000	0.000	0.000	0.000
17	A	67	THR	0	-0.003	-0.004	17.050	0.014	0.014	0.000	0.000	0.000	0.000
18	A	68	ASN	0	0.012	0.003	19.613	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	69	VAL	0	0.097	0.040	17.762	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	70	TYR	0	-0.022	-0.039	18.325	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	71	ILE	0	-0.059	-0.017	18.456	0.017	0.017	0.000	0.000	0.000	0.000
22	A	72	LYS	1	0.929	0.952	16.156	0.236	0.236	0.000	0.000	0.000	0.000
23	A	73	THR	0	0.005	0.006	12.458	0.060	0.060	0.000	0.000	0.000	0.000
24	A	74	GLN	0	0.004	-0.003	9.218	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	75	PHE	0	-0.008	-0.002	6.378	0.090	0.090	0.000	0.000	0.000	0.000
26	A	76	ARG	1	0.958	0.991	7.533	0.295	0.295	0.000	0.000	0.000	0.000
27	A	77	VAL	0	0.006	0.007	5.558	0.023	0.023	0.000	0.000	0.000	0.000
28	A	78	ARG	1	0.965	0.983	7.224	0.117	0.117	0.000	0.000	0.000	0.000
29	A	87	SER	0	0.007	-0.015	5.044	0.067	0.067	0.000	0.000	0.000	0.000
30	A	88	TRP	0	-0.052	-0.021	7.045	0.001	0.001	0.000	0.000	0.000	0.000
31	A	89	ASN	0	-0.025	-0.005	2.375	-1.240	-1.235	1.728	-0.515	-1.219	0.005
32	A	90	GLU	-1	-0.832	-0.948	4.973	-0.319	-0.319	0.000	0.000	0.000	0.000
33	A	91	VAL	0	-0.043	0.009	3.589	-0.021	0.248	0.001	-0.050	-0.219	0.000
34	A	92	ASP	-1	-0.915	-0.958	5.911	-0.253	-0.253	0.000	0.000	0.000	0.000
35	A	93	PRO	0	-0.053	-0.026	8.376	-0.136	-0.136	0.000	0.000	0.000	0.000
36	A	94	PHE	0	0.022	0.021	8.072	0.045	0.045	0.000	0.000	0.000	0.000
37	A	95	ILE	0	-0.011	-0.004	12.781	0.031	0.031	0.000	0.000	0.000	0.000
38	A	96	PRO	0	0.009	-0.013	13.279	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	97	PHE	0	0.047	0.028	14.367	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	98	TYR	0	-0.033	-0.012	15.983	0.038	0.038	0.000	0.000	0.000	0.000
41	A	99	THR	0	-0.010	-0.020	11.247	0.092	0.092	0.000	0.000	0.000	0.000
42	A	100	ALA	0	0.004	0.034	13.682	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	101	HIS	0	-0.061	-0.037	13.034	0.122	0.122	0.000	0.000	0.000	0.000
44	A	102	MET	0	-0.005	0.005	16.977	0.003	0.003	0.000	0.000	0.000	0.000
45	A	103	SER	0	-0.069	-0.019	19.779	0.020	0.020	0.000	0.000	0.000	0.000
46	A	104	PRO	0	0.000	-0.012	20.910	0.010	0.010	0.000	0.000	0.000	0.000
47	A	105	PRO	0	-0.001	0.014	24.348	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	106	GLU	-1	-0.901	-0.952	27.429	-0.112	-0.112	0.000	0.000	0.000	0.000
49	A	107	VAL	0	-0.003	-0.005	29.215	0.005	0.005	0.000	0.000	0.000	0.000
50	A	108	ARG	1	0.897	0.963	31.015	0.099	0.099	0.000	0.000	0.000	0.000
51	A	109	LEU	0	0.000	-0.001	35.773	0.001	0.001	0.000	0.000	0.000	0.000
52	A	110	GLU	-1	-0.860	-0.937	38.849	-0.055	-0.055	0.000	0.000	0.000	0.000
53	A	111	ALA	0	-0.036	-0.011	42.513	0.000	0.000	0.000	0.000	0.000	0.000
54	A	112	GLU	-1	-0.853	-0.931	45.443	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	113	ASP	-1	-0.875	-0.953	49.091	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	114	LYS	1	0.957	0.963	50.879	0.032	0.032	0.000	0.000	0.000	0.000
57	A	115	ALA	0	-0.009	-0.005	47.071	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	116	ILE	0	0.006	0.008	41.176	0.001	0.001	0.000	0.000	0.000	0.000
59	A	117	LEU	0	-0.018	0.014	42.255	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	118	VAL	0	-0.015	-0.016	35.925	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	119	HIS	0	-0.022	-0.010	37.023	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	120	ILE	0	-0.036	-0.023	31.575	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	121	SER	0	0.027	0.005	30.082	0.002	0.002	0.000	0.000	0.000	0.000
64	A	122	PRO	0	-0.020	-0.016	28.296	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	123	PRO	0	-0.050	-0.012	23.260	0.001	0.001	0.000	0.000	0.000	0.000
66	A	124	GLY	0	0.064	0.036	23.595	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	125	GLN	0	-0.065	-0.011	24.414	0.020	0.020	0.000	0.000	0.000	0.000
68	A	126	ASP	-1	-0.956	-1.001	26.810	-0.136	-0.136	0.000	0.000	0.000	0.000
69	A	127	GLY	0	-0.030	-0.008	22.963	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	128	ASN	0	-0.054	-0.070	21.355	0.023	0.023	0.000	0.000	0.000	0.000
71	A	129	MET	0	-0.043	-0.002	15.905	0.006	0.006	0.000	0.000	0.000	0.000
72	A	130	TRP	0	0.054	0.018	19.441	0.009	0.009	0.000	0.000	0.000	0.000
73	A	131	ALA	0	-0.031	-0.001	23.957	0.022	0.022	0.000	0.000	0.000	0.000
74	A	132	LEU	0	-0.033	-0.029	25.846	0.018	0.018	0.000	0.000	0.000	0.000
75	A	133	GLU	-1	-0.842	-0.915	24.468	-0.206	-0.206	0.000	0.000	0.000	0.000
76	A	134	LYS	1	0.928	0.976	27.295	0.152	0.152	0.000	0.000	0.000	0.000
77	A	135	PRO	0	-0.047	-0.032	29.650	0.007	0.007	0.000	0.000	0.000	0.000
78	A	136	SER	0	-0.026	-0.004	28.921	0.007	0.007	0.000	0.000	0.000	0.000
79	A	137	PHE	0	-0.053	-0.018	24.564	0.004	0.004	0.000	0.000	0.000	0.000
80	A	138	SER	0	0.003	0.012	30.200	0.010	0.010	0.000	0.000	0.000	0.000
81	A	139	TYR	0	0.056	0.019	29.234	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	140	THR	0	-0.043	-0.013	32.044	0.006	0.006	0.000	0.000	0.000	0.000
83	A	141	ILE	0	0.015	0.003	32.945	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	142	ARG	1	0.899	0.962	31.085	0.074	0.074	0.000	0.000	0.000	0.000
85	A	143	ILE	0	0.043	0.025	36.332	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	144	TRP	0	0.019	0.005	34.254	0.001	0.001	0.000	0.000	0.000	0.000
87	A	145	GLN	0	0.034	0.025	41.157	0.000	0.000	0.000	0.000	0.000	0.000
88	A	146	LYS	1	0.999	0.984	39.488	0.036	0.036	0.000	0.000	0.000	0.000
89	A	147	SER	0	-0.024	-0.029	40.495	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	148	SER	0	-0.002	0.023	42.483	0.002	0.002	0.000	0.000	0.000	0.000
91	A	149	SER	0	0.009	-0.008	39.761	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	150	ASP	-1	-0.959	-0.960	39.633	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	151	LYS	1	0.902	0.955	33.653	0.054	0.054	0.000	0.000	0.000	0.000
94	A	152	LYS	1	0.981	0.998	39.668	0.039	0.039	0.000	0.000	0.000	0.000
95	A	153	THR	0	-0.029	-0.034	36.350	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	154	ILE	0	0.022	0.020	38.275	0.003	0.003	0.000	0.000	0.000	0.000
97	A	155	ASN	0	-0.029	-0.019	36.243	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	156	SER	0	-0.006	-0.022	36.238	0.002	0.002	0.000	0.000	0.000	0.000
99	A	157	THR	0	0.028	0.010	35.455	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	158	TYR	0	-0.035	-0.014	36.405	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	159	TYR	0	-0.004	-0.007	31.827	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	160	VAL	0	0.028	0.019	36.693	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	161	GLU	-1	-0.927	-0.939	38.988	-0.062	-0.062	0.000	0.000	0.000	0.000
104	A	162	LYS	1	0.952	0.977	40.625	0.047	0.047	0.000	0.000	0.000	0.000
105	A	163	ILE	0	0.020	0.002	39.552	0.001	0.001	0.000	0.000	0.000	0.000
106	A	164	PRO	0	-0.018	-0.012	44.072	0.002	0.002	0.000	0.000	0.000	0.000
107	A	165	GLU	-1	-0.950	-0.995	47.573	-0.035	-0.035	0.000	0.000	0.000	0.000
108	A	166	LEU	0	-0.061	-0.005	44.734	0.001	0.001	0.000	0.000	0.000	0.000
109	A	167	LEU	0	0.005	-0.017	49.088	0.001	0.001	0.000	0.000	0.000	0.000
110	A	168	PRO	0	0.022	0.010	49.987	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	169	GLU	-1	-0.957	-0.957	50.714	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	170	THR	0	-0.054	-0.029	47.161	0.002	0.002	0.000	0.000	0.000	0.000
113	A	171	THR	0	-0.049	-0.016	42.985	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	172	TYR	0	0.042	0.017	41.948	0.002	0.002	0.000	0.000	0.000	0.000
115	A	173	CYS	0	-0.142	-0.057	34.785	0.001	0.001	0.000	0.000	0.000	0.000
116	A	174	LEU	0	0.038	-0.002	35.754	0.001	0.001	0.000	0.000	0.000	0.000
117	A	175	GLU	-1	-0.913	-0.976	29.895	-0.080	-0.080	0.000	0.000	0.000	0.000
118	A	176	VAL	0	0.009	0.007	31.009	0.004	0.004	0.000	0.000	0.000	0.000
119	A	177	LYS	1	0.902	0.969	26.193	0.109	0.109	0.000	0.000	0.000	0.000
120	A	178	ALA	0	0.059	0.031	26.011	0.006	0.006	0.000	0.000	0.000	0.000
121	A	179	ILE	0	-0.031	-0.046	26.329	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	180	HIS	0	0.106	0.050	24.229	0.013	0.013	0.000	0.000	0.000	0.000
123	A	181	PRO	0	-0.031	-0.017	27.384	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	182	SER	0	-0.003	0.008	29.121	0.009	0.009	0.000	0.000	0.000	0.000
125	A	183	LEU	0	-0.003	0.011	21.680	0.002	0.002	0.000	0.000	0.000	0.000
126	A	184	LYS	1	0.948	0.990	20.505	0.164	0.164	0.000	0.000	0.000	0.000
127	A	185	LYS	1	0.856	0.910	17.538	0.374	0.374	0.000	0.000	0.000	0.000
128	A	186	HIS	0	-0.017	-0.009	22.290	0.018	0.018	0.000	0.000	0.000	0.000
129	A	187	SER	0	0.024	0.015	21.952	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	188	ASN	0	-0.035	-0.022	19.459	0.024	0.024	0.000	0.000	0.000	0.000
131	A	189	TYR	0	0.001	-0.019	23.383	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	190	SER	0	0.056	0.043	25.816	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	191	THR	0	-0.018	-0.017	26.648	0.004	0.004	0.000	0.000	0.000	0.000
134	A	192	VAL	0	-0.027	-0.005	28.455	0.002	0.002	0.000	0.000	0.000	0.000
135	A	193	GLN	0	-0.020	-0.013	31.695	0.004	0.004	0.000	0.000	0.000	0.000
136	A	195	ILE	0	0.047	0.025	38.457	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	196	SER	0	0.002	-0.017	41.634	0.002	0.002	0.000	0.000	0.000	0.000
138	A	197	THR	0	-0.028	-0.004	45.401	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	198	THR	0	0.011	0.005	48.073	0.001	0.001	0.000	0.000	0.000	0.000
140	A	199	VAL	0	0.017	-0.003	51.227	0.000	0.000	0.000	0.000	0.000	0.000
141	A	200	ALA	0	-0.047	-0.028	54.885	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	201	ASN	0	0.027	0.025	55.292	0.001	0.001	0.000	0.000	0.000	0.000
143	A	202	LYS	1	0.938	0.971	58.083	0.026	0.026	0.000	0.000	0.000	0.000
144	A	203	MET	0	-0.042	-0.024	60.051	0.001	0.001	0.000	0.000	0.000	0.000
145	A	204	PRO	0	0.004	0.011	58.496	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	205	VAL	0	0.003	0.000	53.948	0.000	0.000	0.000	0.000	0.000	0.000
147	A	206	PRO	0	-0.050	-0.040	57.177	0.001	0.001	0.000	0.000	0.000	0.000
148	A	207	GLY	0	0.048	0.045	56.844	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	208	ASN	0	-0.008	0.001	57.119	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	209	LEU	0	0.005	0.004	56.223	0.001	0.001	0.000	0.000	0.000	0.000
151	A	210	GLN	0	-0.025	-0.021	57.609	0.000	0.000	0.000	0.000	0.000	0.000
152	A	211	VAL	0	-0.061	-0.038	57.275	0.000	0.000	0.000	0.000	0.000	0.000
153	A	212	ASP	-1	-0.873	-0.915	59.703	-0.031	-0.031	0.000	0.000	0.000	0.000
154	A	213	ALA	0	-0.027	-0.022	60.396	0.000	0.000	0.000	0.000	0.000	0.000
155	A	214	GLN	0	0.027	0.014	62.422	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	215	GLY	0	0.004	-0.002	62.070	0.001	0.001	0.000	0.000	0.000	0.000
157	A	216	LYS	1	0.931	0.958	61.193	0.034	0.034	0.000	0.000	0.000	0.000
158	A	217	SER	0	-0.023	-0.011	62.799	0.000	0.000	0.000	0.000	0.000	0.000
159	A	218	TYR	0	0.036	0.012	56.490	0.000	0.000	0.000	0.000	0.000	0.000
160	A	219	VAL	0	-0.009	-0.005	62.100	0.001	0.001	0.000	0.000	0.000	0.000
161	A	220	LEU	0	-0.017	-0.006	57.897	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	221	LYS	1	0.902	0.936	61.897	0.028	0.028	0.000	0.000	0.000	0.000
163	A	222	TRP	0	0.040	0.015	60.587	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	223	ASP	-1	-0.880	-0.927	62.035	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	224	TYR	0	0.017	-0.005	61.236	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	225	ILE	0	0.016	0.012	62.985	0.001	0.001	0.000	0.000	0.000	0.000
167	A	226	ALA	0	0.035	0.022	65.066	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	227	SER	0	-0.054	-0.034	64.128	0.000	0.000	0.000	0.000	0.000	0.000
169	A	228	ALA	0	-0.008	-0.027	63.766	0.000	0.000	0.000	0.000	0.000	0.000
170	A	229	ASP	-1	-0.907	-0.942	65.784	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	230	VAL	0	-0.044	-0.018	67.447	0.000	0.000	0.000	0.000	0.000	0.000
172	A	231	LEU	0	-0.036	-0.010	63.100	0.000	0.000	0.000	0.000	0.000	0.000
173	A	232	PHE	0	0.029	0.023	61.896	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	233	ARG	1	0.878	0.949	57.601	0.036	0.036	0.000	0.000	0.000	0.000
175	A	234	ALA	0	0.037	0.023	57.061	0.000	0.000	0.000	0.000	0.000	0.000
176	A	235	GLN	0	-0.057	-0.033	52.340	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	236	TRP	0	0.037	0.018	50.384	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	237	LEU	0	0.010	0.009	44.646	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	238	PRO	0	0.003	0.006	45.735	0.001	0.001	0.000	0.000	0.000	0.000
180	A	239	GLY	0	0.046	0.005	45.524	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	240	TYR	0	0.018	0.003	40.392	0.000	0.000	0.000	0.000	0.000	0.000
182	A	241	SER	0	-0.067	-0.031	40.501	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	242	LYS	1	0.921	0.978	40.546	0.059	0.059	0.000	0.000	0.000	0.000
184	A	243	SER	0	-0.001	-0.002	39.003	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	244	SER	0	-0.059	-0.024	36.208	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	245	SER	0	0.045	0.012	32.642	0.001	0.001	0.000	0.000	0.000	0.000
187	A	246	GLY	0	0.045	0.036	34.669	0.004	0.004	0.000	0.000	0.000	0.000
188	A	247	SER	0	0.009	0.004	33.004	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	248	ARG	1	0.948	0.949	36.208	0.094	0.094	0.000	0.000	0.000	0.000
190	A	249	SER	0	-0.072	-0.005	39.114	0.004	0.004	0.000	0.000	0.000	0.000
191	A	250	ASP	-1	-0.798	-0.900	40.453	-0.068	-0.068	0.000	0.000	0.000	0.000
192	A	251	LYS	1	0.895	0.937	42.012	0.073	0.073	0.000	0.000	0.000	0.000
193	A	252	TRP	0	0.013	-0.009	46.228	0.001	0.001	0.000	0.000	0.000	0.000
194	A	253	LYS	1	0.867	0.959	45.989	0.061	0.061	0.000	0.000	0.000	0.000
195	A	254	PRO	0	-0.004	-0.007	51.830	0.001	0.001	0.000	0.000	0.000	0.000
196	A	255	ILE	0	0.031	0.011	55.527	0.000	0.000	0.000	0.000	0.000	0.000
197	A	256	PRO	0	-0.007	-0.007	58.604	0.001	0.001	0.000	0.000	0.000	0.000
198	A	257	THR	0	0.004	-0.005	62.005	0.001	0.001	0.000	0.000	0.000	0.000
199	A	258	CYS	0	-0.037	-0.001	61.079	0.001	0.001	0.000	0.000	0.000	0.000
200	A	259	ALA	0	0.040	0.026	60.511	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	260	ASN	0	-0.009	-0.028	61.882	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	261	VAL	0	-0.003	0.023	64.254	0.001	0.001	0.000	0.000	0.000	0.000
203	A	262	GLN	0	0.069	0.028	66.583	0.000	0.000	0.000	0.000	0.000	0.000
204	A	263	THR	0	-0.029	-0.009	68.626	0.001	0.001	0.000	0.000	0.000	0.000
205	A	264	THR	0	0.031	-0.007	65.319	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	265	HIS	0	-0.040	-0.003	65.157	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	267	VAL	0	0.040	0.018	64.088	0.000	0.000	0.000	0.000	0.000	0.000
208	A	268	PHE	0	0.011	-0.006	57.629	0.000	0.000	0.000	0.000	0.000	0.000
209	A	269	SER	0	0.000	-0.001	62.088	0.000	0.000	0.000	0.000	0.000	0.000
210	A	270	GLN	0	0.028	-0.010	58.409	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	271	ASP	-1	-0.911	-0.926	57.607	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	272	THR	0	-0.072	-0.040	57.617	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	273	VAL	0	-0.036	-0.017	54.659	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	274	TYR	0	0.037	0.015	50.014	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	275	THR	0	-0.027	-0.015	48.024	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	276	GLY	0	0.036	0.024	50.290	0.001	0.001	0.000	0.000	0.000	0.000
217	A	277	THR	0	0.025	0.025	47.122	0.001	0.001	0.000	0.000	0.000	0.000
218	A	278	PHE	0	-0.020	-0.008	49.022	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	279	PHE	0	0.034	0.029	44.955	0.001	0.001	0.000	0.000	0.000	0.000
220	A	280	LEU	0	-0.002	-0.011	50.206	0.000	0.000	0.000	0.000	0.000	0.000
221	A	281	HIS	1	0.907	0.971	49.137	0.048	0.048	0.000	0.000	0.000	0.000
222	A	282	VAL	0	0.067	0.028	53.678	0.001	0.001	0.000	0.000	0.000	0.000
223	A	290	THR	0	-0.057	-0.057	56.473	0.001	0.001	0.000	0.000	0.000	0.000
224	A	291	SER	0	0.012	0.017	56.456	0.000	0.000	0.000	0.000	0.000	0.000
225	A	292	PHE	0	0.034	0.045	50.383	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	293	TRP	0	-0.022	-0.020	50.289	0.001	0.001	0.000	0.000	0.000	0.000
227	A	294	SER	0	0.019	0.002	51.974	0.000	0.000	0.000	0.000	0.000	0.000
228	A	295	GLU	-1	-0.998	-0.988	50.171	-0.045	-0.045	0.000	0.000	0.000	0.000
229	A	296	GLU	-1	-0.883	-0.942	46.370	-0.056	-0.056	0.000	0.000	0.000	0.000
230	A	297	LYS	1	0.984	1.003	49.923	0.041	0.041	0.000	0.000	0.000	0.000
231	A	298	PHE	0	-0.005	-0.010	47.397	0.000	0.000	0.000	0.000	0.000	0.000
232	A	299	ILE	0	-0.043	-0.031	50.561	0.002	0.002	0.000	0.000	0.000	0.000
233	A	300	ASP	-1	-0.860	-0.940	50.560	-0.050	-0.050	0.000	0.000	0.000	0.000
234	A	301	SER	0	-0.055	-0.016	52.347	0.002	0.002	0.000	0.000	0.000	0.000
235	A	302	GLN	0	0.062	0.021	51.116	0.000	0.000	0.000	0.000	0.000	0.000
236	A	303	LYS	1	0.853	0.929	54.566	0.045	0.045	0.000	0.000	0.000	0.000
237	A	304	HIS	0	-0.017	-0.013	54.277	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	305	ILE	0	-0.021	-0.004	57.738	0.001	0.001	0.000	0.000	0.000	0.000
239	A	306	LEU	0	0.007	0.015	57.486	0.001	0.001	0.000	0.000	0.000	0.000
240	A	307	PRO	0	0.036	0.021	57.446	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	308	PRO	0	0.049	0.004	60.106	0.000	0.000	0.000	0.000	0.000	0.000
242	A	309	PRO	0	-0.019	-0.005	62.895	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	310	PRO	0	0.018	0.011	61.648	0.000	0.000	0.000	0.000	0.000	0.000
244	A	311	VAL	0	0.005	-0.006	64.354	0.001	0.001	0.000	0.000	0.000	0.000
245	A	312	ILE	0	-0.028	-0.008	66.002	0.000	0.000	0.000	0.000	0.000	0.000
246	A	313	THR	0	-0.014	-0.008	67.482	0.001	0.001	0.000	0.000	0.000	0.000
247	A	314	VAL	0	0.001	0.002	68.349	0.000	0.000	0.000	0.000	0.000	0.000
248	A	315	THR	0	-0.009	-0.006	70.196	0.001	0.001	0.000	0.000	0.000	0.000
249	A	316	ALA	0	0.029	0.022	71.037	0.000	0.000	0.000	0.000	0.000	0.000
250	A	317	MET	0	0.067	0.072	71.619	0.001	0.001	0.000	0.000	0.000	0.000
251	A	318	SER	0	-0.168	-0.164	73.379	0.000	0.000	0.000	0.000	0.000	0.000
252	A	319	ASP	-1	-0.890	-0.908	69.606	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	320	THR	0	-0.057	-0.019	66.407	0.000	0.000	0.000	0.000	0.000	0.000
254	A	321	LEU	0	0.019	-0.006	68.436	0.000	0.000	0.000	0.000	0.000	0.000
255	A	322	LEU	0	0.003	0.006	64.662	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	323	VAL	0	-0.030	-0.020	64.822	0.000	0.000	0.000	0.000	0.000	0.000
257	A	324	TYR	0	0.043	0.019	61.533	0.000	0.000	0.000	0.000	0.000	0.000
258	A	325	VAL	0	-0.025	-0.005	61.037	0.000	0.000	0.000	0.000	0.000	0.000
259	A	326	ASN	0	0.012	0.007	62.043	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	327	CYS	0	-0.017	0.005	57.349	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	328	GLN	0	-0.070	-0.052	61.530	0.001	0.001	0.000	0.000	0.000	0.000
262	A	329	ASP	-1	-0.954	-0.974	58.719	-0.032	-0.032	0.000	0.000	0.000	0.000
263	A	330	SER	0	-0.009	0.004	59.442	0.000	0.000	0.000	0.000	0.000	0.000
264	A	331	THR	0	-0.041	-0.040	55.586	0.001	0.001	0.000	0.000	0.000	0.000
265	A	333	ASP	-1	-0.891	-0.926	53.069	-0.030	-0.030	0.000	0.000	0.000	0.000
266	A	334	GLY	0	0.007	0.014	50.935	0.000	0.000	0.000	0.000	0.000	0.000
267	A	335	LEU	0	-0.064	-0.049	51.831	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	336	ASN	0	0.026	0.038	51.330	0.001	0.001	0.000	0.000	0.000	0.000
269	A	337	TYR	0	0.014	-0.016	53.349	0.000	0.000	0.000	0.000	0.000	0.000
270	A	338	GLU	-1	-0.894	-0.954	56.050	-0.032	-0.032	0.000	0.000	0.000	0.000
271	A	339	ILE	0	-0.047	-0.021	58.310	0.001	0.001	0.000	0.000	0.000	0.000
272	A	340	ILE	0	0.008	-0.013	61.162	0.000	0.000	0.000	0.000	0.000	0.000
273	A	341	PHE	0	0.014	-0.012	62.525	0.001	0.001	0.000	0.000	0.000	0.000
274	A	342	TRP	0	0.005	-0.005	66.479	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	343	GLU	-1	-0.880	-0.941	69.309	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	344	ASN	0	-0.055	-0.032	72.969	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	345	THR	0	-0.021	-0.017	75.503	0.000	0.000	0.000	0.000	0.000	0.000
278	A	346	SER	0	0.016	0.028	71.563	0.000	0.000	0.000	0.000	0.000	0.000
279	A	347	ASN	0	-0.010	-0.018	71.719	0.000	0.000	0.000	0.000	0.000	0.000
280	A	348	THR	0	-0.002	0.001	65.969	0.000	0.000	0.000	0.000	0.000	0.000
281	A	349	LYS	1	0.927	0.964	65.115	0.024	0.024	0.000	0.000	0.000	0.000
282	A	350	ILE	0	-0.005	0.006	62.279	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	351	SER	0	0.000	0.003	59.622	0.000	0.000	0.000	0.000	0.000	0.000
284	A	352	MET	0	-0.050	-0.021	57.573	0.000	0.000	0.000	0.000	0.000	0.000
285	A	353	GLU	-1	-0.873	-0.929	51.683	-0.036	-0.036	0.000	0.000	0.000	0.000
286	A	354	LYS	1	0.880	0.938	54.467	0.026	0.026	0.000	0.000	0.000	0.000
287	A	355	ASP	-1	-0.869	-0.922	50.745	-0.032	-0.032	0.000	0.000	0.000	0.000
288	A	356	GLY	0	0.022	0.015	52.956	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	357	PRO	0	-0.001	-0.010	55.873	0.000	0.000	0.000	0.000	0.000	0.000
290	A	358	GLU	-1	-0.927	-0.972	59.405	-0.019	-0.019	0.000	0.000	0.000	0.000
291	A	359	PHE	0	-0.048	0.000	57.951	0.000	0.000	0.000	0.000	0.000	0.000
292	A	360	THR	0	0.009	-0.014	61.710	0.001	0.001	0.000	0.000	0.000	0.000
293	A	361	LEU	0	-0.035	-0.004	63.324	0.000	0.000	0.000	0.000	0.000	0.000
294	A	362	LYS	1	0.980	0.982	61.891	0.016	0.016	0.000	0.000	0.000	0.000
295	A	363	ASN	0	-0.031	-0.015	64.572	0.000	0.000	0.000	0.000	0.000	0.000
296	A	364	LEU	0	0.037	0.034	67.995	0.000	0.000	0.000	0.000	0.000	0.000
297	A	365	GLN	0	0.001	0.007	70.389	0.001	0.001	0.000	0.000	0.000	0.000
298	A	366	PRO	0	0.071	0.023	73.832	0.000	0.000	0.000	0.000	0.000	0.000
299	A	367	LEU	0	-0.032	-0.019	76.540	0.000	0.000	0.000	0.000	0.000	0.000
300	A	368	THR	0	-0.023	-0.010	75.712	0.000	0.000	0.000	0.000	0.000	0.000
301	A	369	VAL	0	-0.016	-0.017	76.213	0.000	0.000	0.000	0.000	0.000	0.000
302	A	370	TYR	0	0.055	0.025	70.725	0.000	0.000	0.000	0.000	0.000	0.000
303	A	371	CYS	0	-0.109	-0.048	71.671	0.000	0.000	0.000	0.000	0.000	0.000
304	A	372	VAL	0	0.035	0.017	66.251	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	373	GLN	0	-0.013	-0.014	65.790	0.000	0.000	0.000	0.000	0.000	0.000
306	A	374	ALA	0	0.056	0.030	62.464	0.000	0.000	0.000	0.000	0.000	0.000
307	A	375	ARG	1	0.926	0.955	58.901	0.032	0.032	0.000	0.000	0.000	0.000
308	A	376	VAL	0	0.016	0.017	56.586	0.000	0.000	0.000	0.000	0.000	0.000
309	A	377	LEU	0	-0.019	-0.006	52.370	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	389	SER	0	-0.040	-0.041	64.869	0.000	0.000	0.000	0.000	0.000	0.000
311	A	390	GLU	-1	-0.963	-0.959	66.826	-0.023	-0.023	0.000	0.000	0.000	0.000
312	A	391	LYS	1	0.914	0.952	70.169	0.019	0.019	0.000	0.000	0.000	0.000
313	A	392	LEU	0	0.041	0.025	71.289	0.001	0.001	0.000	0.000	0.000	0.000
314	A	394	GLU	-1	-0.876	-0.939	73.710	-0.014	-0.014	0.000	0.000	0.000	0.000
315	A	395	LYS	1	0.844	0.938	75.020	0.012	0.012	0.000	0.000	0.000	0.000
316	A	396	THR	0	0.042	0.029	73.287	0.000	0.000	0.000	0.000	0.000	0.000
317	A	397	ARG	1	0.935	0.960	76.007	0.012	0.012	0.000	0.000	0.000	0.000
318	A	398	PRO	0	-0.042	-0.024	77.532	0.000	0.000	0.000	0.000	0.000	0.000
319	A	399	GLY	0	0.059	0.022	77.788	0.000	0.000	0.000	0.000	0.000	0.000
320	A	400	SER	0	-0.024	0.004	78.600	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:9:ILE)