FMO DATABASE

FMODB ID: MV5ZZ

Calculation Name: 4ZN0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZN0

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PUI1

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:

Apendix: None

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	286
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3617506.361267
FMO2-HF: Nuclear repulsion	3508778.585424
FMO2-HF: Total energy	-108727.775844
FMO2-MP2: Total energy	-109048.203322

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-5.188	-0.562	0.244	-2.106	-2.765	-0.007

Interaction energy analysis for fragmet #1(A:2: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 : -0.014

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	4	MET	0	-0.043	0.004	2.643	-1.462	1.117	0.118	-1.118	-1.579	0.001
4	A	5	TYR	0	0.043	0.019	3.215	-4.303	-2.256	0.126	-0.988	-1.186	-0.008
5	A	6	ASP	-1	-0.789	-0.877	5.923	-0.531	-0.531	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.031	-0.023	9.320	0.116	0.116	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.018	0.014	7.519	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.049	-0.003	11.308	0.015	0.015	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.029	0.017	13.955	0.050	0.050	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.035	0.012	15.897	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.015	0.007	17.975	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.015	0.012	18.798	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.039	-0.006	21.480	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.002	0.023	22.992	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.071	0.028	18.885	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.018	0.004	17.607	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.049	-0.036	19.152	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.011	-0.004	18.307	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.050	0.014	15.415	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.018	-0.011	16.083	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.056	-0.038	18.570	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.048	0.026	14.899	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.008	0.012	13.261	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.854	0.937	15.492	0.081	0.081	0.000	0.000	0.000	0.000
25	A	26	TYR	0	-0.062	-0.037	17.279	0.015	0.015	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.029	0.003	15.016	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.024	-0.005	12.029	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.846	-0.918	5.408	-1.532	-1.532	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.039	-0.025	8.444	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.018	-0.014	5.910	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.035	-0.017	9.242	0.009	0.009	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.008	0.005	9.507	0.078	0.078	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.840	-0.912	13.212	0.091	0.091	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.850	0.912	16.375	-0.148	-0.148	0.000	0.000	0.000	0.000
35	A	36	ASN	0	0.014	0.006	19.124	0.001	0.001	0.000	0.000	0.000	0.000
36	A	56	SER	0	0.021	-0.003	31.945	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	57	ILE	0	0.048	0.003	34.461	0.003	0.003	0.000	0.000	0.000	0.000
38	A	58	SER	0	-0.050	-0.020	36.873	0.001	0.001	0.000	0.000	0.000	0.000
39	A	59	GLY	0	0.010	0.023	36.835	0.000	0.000	0.000	0.000	0.000	0.000
40	A	60	LEU	0	-0.030	-0.033	33.991	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	61	GLU	-1	-0.838	-0.888	28.942	0.041	0.041	0.000	0.000	0.000	0.000
42	A	62	LEU	0	-0.011	-0.016	29.127	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	63	MET	0	0.037	0.014	22.656	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	64	GLU	-1	-0.847	-0.941	23.612	0.060	0.060	0.000	0.000	0.000	0.000
45	A	65	ARG	1	0.850	0.916	24.333	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	66	PHE	0	-0.019	0.001	22.531	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	67	ARG	1	0.814	0.890	16.163	-0.111	-0.111	0.000	0.000	0.000	0.000
48	A	68	THR	0	0.035	0.015	19.834	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	69	HIS	0	-0.053	-0.032	21.233	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	70	ALA	0	0.023	0.009	17.531	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	71	GLN	0	0.013	0.005	14.384	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	72	GLU	-1	-0.911	-0.955	17.218	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	73	VAL	0	-0.089	-0.043	17.075	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	74	GLY	0	0.024	0.021	14.985	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	75	VAL	0	-0.069	-0.025	12.786	-0.051	-0.051	0.000	0.000	0.000	0.000
56	A	76	LYS	1	0.875	0.925	4.897	1.390	1.390	0.000	0.000	0.000	0.000
57	A	77	THR	0	0.020	0.018	10.564	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	78	THR	0	-0.021	-0.014	9.168	0.146	0.146	0.000	0.000	0.000	0.000
59	A	79	ILE	0	-0.029	-0.005	11.444	-0.067	-0.067	0.000	0.000	0.000	0.000
60	A	80	THR	0	-0.024	-0.017	11.457	0.080	0.080	0.000	0.000	0.000	0.000
61	A	81	GLU	-1	-0.815	-0.889	14.531	0.130	0.130	0.000	0.000	0.000	0.000
62	A	82	VAL	0	-0.053	-0.022	14.125	0.036	0.036	0.000	0.000	0.000	0.000
63	A	83	LEU	0	-0.016	-0.005	16.435	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	84	SER	0	-0.013	-0.006	17.332	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	85	VAL	0	-0.013	-0.021	15.476	0.022	0.022	0.000	0.000	0.000	0.000
66	A	86	ARG	1	0.819	0.921	14.955	-0.051	-0.051	0.000	0.000	0.000	0.000
67	A	87	SER	0	-0.024	-0.065	16.559	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	88	GLU	-1	-0.875	-0.924	15.971	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	89	GLY	0	0.021	0.015	16.562	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	90	THR	0	-0.060	-0.040	16.478	-0.036	-0.036	0.000	0.000	0.000	0.000
71	A	91	LYS	1	0.836	0.921	10.263	0.436	0.436	0.000	0.000	0.000	0.000
72	A	92	LYS	1	0.820	0.923	12.404	0.246	0.246	0.000	0.000	0.000	0.000
73	A	93	ILE	0	0.012	0.005	11.638	-0.048	-0.048	0.000	0.000	0.000	0.000
74	A	94	ILE	0	-0.032	-0.020	10.727	0.015	0.015	0.000	0.000	0.000	0.000
75	A	95	THR	0	0.007	0.026	11.670	0.096	0.096	0.000	0.000	0.000	0.000
76	A	96	THR	0	0.000	-0.028	11.670	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	97	ASP	-1	-0.866	-0.945	14.209	0.453	0.453	0.000	0.000	0.000	0.000
78	A	98	SER	0	-0.037	-0.017	11.120	0.013	0.013	0.000	0.000	0.000	0.000
79	A	99	GLY	0	-0.024	-0.008	10.803	0.132	0.132	0.000	0.000	0.000	0.000
80	A	100	ASP	-1	-0.858	-0.934	10.795	0.264	0.264	0.000	0.000	0.000	0.000
81	A	101	LEU	0	-0.040	-0.018	5.790	0.341	0.341	0.000	0.000	0.000	0.000
82	A	102	GLU	-1	-0.805	-0.886	6.999	-0.762	-0.762	0.000	0.000	0.000	0.000
83	A	103	ALA	0	-0.023	-0.017	7.266	-0.213	-0.213	0.000	0.000	0.000	0.000
84	A	104	LYS	1	0.882	0.928	7.849	0.925	0.925	0.000	0.000	0.000	0.000
85	A	105	ALA	0	0.004	0.012	12.013	0.070	0.070	0.000	0.000	0.000	0.000
86	A	106	VAL	0	0.013	0.002	12.986	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	107	ILE	0	0.005	0.011	15.306	0.004	0.004	0.000	0.000	0.000	0.000
88	A	108	ILE	0	-0.011	-0.015	17.185	0.024	0.024	0.000	0.000	0.000	0.000
89	A	109	ALA	0	0.010	-0.006	19.296	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	110	THR	0	-0.019	-0.035	19.950	0.006	0.006	0.000	0.000	0.000	0.000
91	A	111	GLY	0	-0.016	0.008	22.043	0.005	0.005	0.000	0.000	0.000	0.000
92	A	112	ALA	0	0.049	0.020	25.621	0.001	0.001	0.000	0.000	0.000	0.000
93	A	113	ASN	0	-0.024	-0.014	27.305	0.003	0.003	0.000	0.000	0.000	0.000
94	A	114	PRO	0	-0.002	0.020	31.220	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	115	LYS	1	0.976	0.980	34.814	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	116	HIS	1	0.824	0.911	34.831	-0.053	-0.053	0.000	0.000	0.000	0.000
97	A	117	LEU	0	-0.004	-0.015	38.281	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	118	GLY	0	-0.034	-0.011	40.309	0.000	0.000	0.000	0.000	0.000	0.000
99	A	119	VAL	0	-0.010	0.003	41.126	0.000	0.000	0.000	0.000	0.000	0.000
100	A	120	PRO	0	0.056	0.019	43.282	0.002	0.002	0.000	0.000	0.000	0.000
101	A	121	GLY	0	0.076	0.035	43.849	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	122	GLU	-1	-0.774	-0.871	40.034	0.045	0.045	0.000	0.000	0.000	0.000
103	A	123	LYS	1	0.828	0.890	36.831	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	124	GLU	-1	-0.846	-0.910	38.739	0.051	0.051	0.000	0.000	0.000	0.000
105	A	125	LEU	0	-0.013	-0.020	41.138	0.000	0.000	0.000	0.000	0.000	0.000
106	A	126	ILE	0	0.038	0.034	36.563	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	127	SER	0	-0.037	-0.015	37.206	0.001	0.001	0.000	0.000	0.000	0.000
108	A	128	LYS	1	0.849	0.937	40.322	-0.049	-0.049	0.000	0.000	0.000	0.000
109	A	129	GLY	0	0.067	0.017	43.743	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	130	VAL	0	-0.018	0.013	41.410	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	131	SER	0	-0.015	-0.047	40.365	0.002	0.002	0.000	0.000	0.000	0.000
112	A	132	TYR	0	-0.015	-0.037	37.650	0.001	0.001	0.000	0.000	0.000	0.000
113	A	133	CYS	0	-0.066	-0.014	38.502	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	134	ALA	0	0.031	0.016	40.563	0.000	0.000	0.000	0.000	0.000	0.000
115	A	135	ILE	0	-0.031	-0.024	42.251	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	137	ASP	-1	-0.796	-0.866	41.587	0.027	0.027	0.000	0.000	0.000	0.000
117	A	138	GLY	0	0.012	0.006	44.158	0.000	0.000	0.000	0.000	0.000	0.000
118	A	139	PRO	0	-0.003	-0.021	46.124	0.000	0.000	0.000	0.000	0.000	0.000
119	A	140	PHE	0	0.006	0.018	46.440	0.000	0.000	0.000	0.000	0.000	0.000
120	A	141	PHE	0	-0.008	-0.008	45.626	0.000	0.000	0.000	0.000	0.000	0.000
121	A	142	ARG	1	0.993	1.004	50.685	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	143	ASN	0	-0.058	-0.042	53.483	0.000	0.000	0.000	0.000	0.000	0.000
123	A	144	LYS	1	0.834	0.935	50.720	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	145	ILE	0	0.009	0.008	54.942	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	146	VAL	0	0.017	0.009	49.613	0.001	0.001	0.000	0.000	0.000	0.000
126	A	147	ALA	0	0.018	0.027	50.279	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	148	VAL	0	-0.015	-0.011	46.892	0.001	0.001	0.000	0.000	0.000	0.000
128	A	149	VAL	0	0.028	0.023	45.905	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	150	GLY	0	0.011	-0.005	45.617	0.001	0.001	0.000	0.000	0.000	0.000
130	A	151	GLY	0	0.064	0.018	46.932	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	152	GLY	0	-0.010	-0.001	45.833	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	153	ASN	0	0.090	0.016	45.634	0.000	0.000	0.000	0.000	0.000	0.000
133	A	154	SER	0	0.032	0.032	41.589	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	155	ALA	0	0.050	0.037	44.651	0.000	0.000	0.000	0.000	0.000	0.000
135	A	156	VAL	0	0.025	0.011	46.583	0.000	0.000	0.000	0.000	0.000	0.000
136	A	157	THR	0	-0.028	-0.030	46.872	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	158	ASP	-1	-0.778	-0.877	43.966	0.014	0.014	0.000	0.000	0.000	0.000
138	A	159	ALA	0	-0.009	0.005	47.591	0.000	0.000	0.000	0.000	0.000	0.000
139	A	160	LEU	0	0.002	-0.002	50.699	0.000	0.000	0.000	0.000	0.000	0.000
140	A	161	PHE	0	-0.060	-0.011	47.190	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	162	LEU	0	0.036	0.011	47.416	0.000	0.000	0.000	0.000	0.000	0.000
142	A	163	SER	0	-0.040	-0.013	51.134	0.000	0.000	0.000	0.000	0.000	0.000
143	A	164	LYS	1	0.915	0.961	52.626	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	165	VAL	0	-0.031	-0.015	51.050	0.000	0.000	0.000	0.000	0.000	0.000
145	A	166	ALA	0	-0.014	0.010	52.906	0.000	0.000	0.000	0.000	0.000	0.000
146	A	167	GLN	0	-0.049	-0.028	54.843	0.000	0.000	0.000	0.000	0.000	0.000
147	A	168	LYS	1	0.901	0.939	56.756	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	169	VAL	0	-0.012	0.001	52.391	0.001	0.001	0.000	0.000	0.000	0.000
149	A	170	TYR	0	0.037	0.028	53.738	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	171	LEU	0	-0.007	0.004	50.772	0.001	0.001	0.000	0.000	0.000	0.000
151	A	172	VAL	0	0.025	0.005	50.735	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	173	HIS	0	0.002	-0.005	48.615	0.002	0.002	0.000	0.000	0.000	0.000
153	A	174	ARG	1	1.014	1.009	43.722	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	175	ARG	1	0.855	0.940	50.020	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	176	ASP	-1	-0.740	-0.856	52.961	0.013	0.013	0.000	0.000	0.000	0.000
156	A	177	HIS	0	-0.024	-0.031	54.269	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	178	LEU	0	0.015	0.013	51.888	0.001	0.001	0.000	0.000	0.000	0.000
158	A	179	LYS	1	0.833	0.905	48.755	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	180	ALA	0	0.000	0.022	49.578	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	181	ALA	0	0.048	0.026	50.533	0.000	0.000	0.000	0.000	0.000	0.000
161	A	182	ARG	1	0.975	0.986	52.319	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	183	VAL	0	0.049	0.026	53.760	0.000	0.000	0.000	0.000	0.000	0.000
163	A	184	LEU	0	-0.061	-0.034	49.580	0.000	0.000	0.000	0.000	0.000	0.000
164	A	185	GLN	0	-0.034	-0.045	53.978	0.001	0.001	0.000	0.000	0.000	0.000
165	A	186	ASP	-1	-0.815	-0.914	56.218	0.005	0.005	0.000	0.000	0.000	0.000
166	A	187	ARG	1	0.900	0.962	54.126	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	188	VAL	0	-0.036	-0.027	54.378	0.000	0.000	0.000	0.000	0.000	0.000
168	A	189	ASP	-1	-0.929	-0.952	57.461	0.009	0.009	0.000	0.000	0.000	0.000
169	A	190	GLY	0	0.010	0.009	60.570	0.000	0.000	0.000	0.000	0.000	0.000
170	A	191	THR	0	-0.136	-0.089	57.321	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	192	PRO	0	0.043	0.027	60.736	0.000	0.000	0.000	0.000	0.000	0.000
172	A	193	ASN	0	-0.062	-0.014	57.889	0.000	0.000	0.000	0.000	0.000	0.000
173	A	194	ILE	0	0.007	0.003	54.649	0.001	0.001	0.000	0.000	0.000	0.000
174	A	195	GLU	-1	-0.803	-0.873	57.605	0.015	0.015	0.000	0.000	0.000	0.000
175	A	196	LEU	0	-0.003	-0.012	55.193	0.001	0.001	0.000	0.000	0.000	0.000
176	A	197	ILE	0	-0.032	-0.009	55.645	0.000	0.000	0.000	0.000	0.000	0.000
177	A	198	LEU	0	-0.012	-0.011	54.673	0.001	0.001	0.000	0.000	0.000	0.000
178	A	199	ASN	0	-0.006	-0.008	55.296	0.000	0.000	0.000	0.000	0.000	0.000
179	A	200	SER	0	0.026	0.026	54.170	0.001	0.001	0.000	0.000	0.000	0.000
180	A	201	HIS	0	0.011	-0.006	47.228	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	202	VAL	0	-0.029	-0.013	47.833	0.000	0.000	0.000	0.000	0.000	0.000
182	A	203	LEU	0	-0.003	0.000	48.831	0.001	0.001	0.000	0.000	0.000	0.000
183	A	204	GLU	-1	-0.938	-0.978	48.066	0.036	0.036	0.000	0.000	0.000	0.000
184	A	205	ILE	0	-0.050	-0.014	44.686	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	206	VAL	0	0.075	0.040	47.725	0.002	0.002	0.000	0.000	0.000	0.000
186	A	207	GLY	0	0.033	-0.001	48.649	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	208	THR	0	-0.039	-0.020	49.581	0.000	0.000	0.000	0.000	0.000	0.000
188	A	209	ARG	1	0.883	0.939	50.976	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	210	GLU	-1	-0.851	-0.913	53.376	0.026	0.026	0.000	0.000	0.000	0.000
190	A	211	GLY	0	0.001	0.002	53.516	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	212	ILE	0	0.005	-0.007	47.812	0.001	0.001	0.000	0.000	0.000	0.000
192	A	213	LYS	1	0.882	0.945	45.475	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	214	LYS	1	0.933	0.972	46.454	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	215	VAL	0	-0.002	0.011	46.345	0.000	0.000	0.000	0.000	0.000	0.000
195	A	216	GLU	-1	-0.975	-0.988	48.954	0.025	0.025	0.000	0.000	0.000	0.000
196	A	217	LYS	1	0.843	0.896	51.871	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	218	ILE	0	-0.038	-0.002	49.151	0.002	0.002	0.000	0.000	0.000	0.000
198	A	219	ILE	0	0.015	0.018	51.858	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	220	LEU	0	-0.025	-0.015	52.313	0.001	0.001	0.000	0.000	0.000	0.000
200	A	221	GLU	-1	-0.768	-0.881	54.155	0.024	0.024	0.000	0.000	0.000	0.000
201	A	222	ASP	-1	-0.820	-0.892	55.180	0.017	0.017	0.000	0.000	0.000	0.000
202	A	223	VAL	0	-0.053	-0.046	53.383	0.001	0.001	0.000	0.000	0.000	0.000
203	A	224	ASN	0	-0.078	-0.039	56.182	0.000	0.000	0.000	0.000	0.000	0.000
204	A	225	SER	0	-0.003	-0.012	59.645	0.000	0.000	0.000	0.000	0.000	0.000
205	A	226	ARG	1	0.772	0.857	53.584	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	227	GLU	-1	-0.936	-0.940	59.405	0.017	0.017	0.000	0.000	0.000	0.000
207	A	228	THR	0	-0.001	0.002	57.111	0.001	0.001	0.000	0.000	0.000	0.000
208	A	229	ARG	1	0.848	0.891	57.806	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	230	GLU	-1	-0.824	-0.892	57.011	0.025	0.025	0.000	0.000	0.000	0.000
210	A	231	LEU	0	-0.027	-0.011	55.054	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	232	SER	0	0.018	-0.001	55.236	0.001	0.001	0.000	0.000	0.000	0.000
212	A	233	THR	0	-0.029	-0.028	51.119	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	234	ASN	0	-0.034	-0.022	51.685	0.000	0.000	0.000	0.000	0.000	0.000
214	A	235	GLY	0	0.054	0.023	47.960	0.001	0.001	0.000	0.000	0.000	0.000
215	A	236	VAL	0	-0.043	-0.014	46.009	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	237	PHE	0	0.003	0.009	43.409	0.002	0.002	0.000	0.000	0.000	0.000
217	A	238	ILE	0	-0.011	-0.002	41.206	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	239	TYR	0	-0.038	-0.058	40.990	0.001	0.001	0.000	0.000	0.000	0.000
219	A	240	VAL	0	-0.020	-0.025	40.194	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	241	GLY	0	0.018	0.015	38.750	0.001	0.001	0.000	0.000	0.000	0.000
221	A	242	ILE	0	-0.029	-0.020	32.800	0.002	0.002	0.000	0.000	0.000	0.000
222	A	243	HIS	0	-0.078	-0.058	28.816	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	244	PRO	0	0.039	0.035	28.306	0.004	0.004	0.000	0.000	0.000	0.000
224	A	245	ASN	0	-0.020	-0.009	24.556	0.004	0.004	0.000	0.000	0.000	0.000
225	A	246	THR	0	0.003	-0.030	23.883	0.007	0.007	0.000	0.000	0.000	0.000
226	A	247	GLU	-1	-0.820	-0.893	25.183	0.054	0.054	0.000	0.000	0.000	0.000
227	A	248	PHE	0	-0.008	0.009	17.977	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	249	VAL	0	-0.014	-0.003	19.930	0.001	0.001	0.000	0.000	0.000	0.000
229	A	250	ASP	-1	-0.892	-0.944	22.423	0.040	0.040	0.000	0.000	0.000	0.000
230	A	251	VAL	0	-0.051	-0.022	22.635	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	252	GLU	-1	-0.912	-0.970	25.436	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	253	LYS	1	0.829	0.904	26.520	-0.031	-0.031	0.000	0.000	0.000	0.000
233	A	254	ASP	-1	-0.811	-0.910	30.607	0.006	0.006	0.000	0.000	0.000	0.000
234	A	255	GLU	-1	-0.957	-0.985	33.471	0.012	0.012	0.000	0.000	0.000	0.000
235	A	256	GLY	0	-0.073	-0.029	34.393	0.003	0.003	0.000	0.000	0.000	0.000
236	A	257	GLY	0	-0.007	0.001	30.891	0.005	0.005	0.000	0.000	0.000	0.000
237	A	258	PHE	0	-0.072	-0.017	29.031	0.004	0.004	0.000	0.000	0.000	0.000
238	A	259	ILE	0	-0.010	-0.009	23.569	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	260	LYS	1	0.868	0.943	27.867	0.010	0.010	0.000	0.000	0.000	0.000
240	A	261	THR	0	-0.002	0.001	26.046	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	262	ASP	-1	-0.863	-0.926	27.564	-0.057	-0.057	0.000	0.000	0.000	0.000
242	A	263	ARG	1	0.886	0.935	29.470	0.047	0.047	0.000	0.000	0.000	0.000
243	A	264	TRP	0	-0.034	-0.028	25.971	0.003	0.003	0.000	0.000	0.000	0.000
244	A	265	MET	0	-0.057	-0.009	24.218	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	266	GLU	-1	-0.744	-0.854	22.327	-0.101	-0.101	0.000	0.000	0.000	0.000
246	A	267	THR	0	-0.025	-0.026	22.594	0.011	0.011	0.000	0.000	0.000	0.000
247	A	268	SER	0	0.028	0.008	25.056	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	269	GLU	-1	-0.878	-0.893	20.396	-0.084	-0.084	0.000	0.000	0.000	0.000
249	A	270	LYS	1	0.883	0.931	21.801	0.070	0.070	0.000	0.000	0.000	0.000
250	A	271	GLY	0	0.032	0.003	18.189	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	272	ILE	0	-0.036	-0.017	17.390	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	273	TYR	0	-0.017	-0.020	18.289	0.001	0.001	0.000	0.000	0.000	0.000
253	A	274	ALA	0	0.000	0.008	20.541	0.012	0.012	0.000	0.000	0.000	0.000
254	A	275	ALA	0	-0.019	-0.014	22.329	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	276	GLY	0	0.003	-0.004	23.916	0.009	0.009	0.000	0.000	0.000	0.000
256	A	277	ASP	-1	-0.907	-0.971	26.477	0.016	0.016	0.000	0.000	0.000	0.000
257	A	278	CYS	0	-0.071	-0.001	24.177	0.001	0.001	0.000	0.000	0.000	0.000
258	A	279	ARG	1	0.814	0.911	26.392	0.019	0.019	0.000	0.000	0.000	0.000
259	A	280	ASP	-1	-0.776	-0.897	27.944	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	281	THR	0	-0.030	-0.005	30.683	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	282	PRO	0	-0.012	-0.023	32.704	0.003	0.003	0.000	0.000	0.000	0.000
262	A	283	ILE	0	-0.054	-0.029	34.621	0.002	0.002	0.000	0.000	0.000	0.000
263	A	284	TRP	0	0.067	0.036	32.486	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	285	GLN	0	-0.036	-0.003	32.590	0.001	0.001	0.000	0.000	0.000	0.000
265	A	286	LEU	0	0.071	0.030	28.281	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	287	VAL	0	0.018	0.009	29.587	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	288	THR	0	0.025	-0.008	30.089	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	289	ALA	0	0.035	0.035	26.691	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	290	VAL	0	-0.005	-0.004	25.520	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	291	ARG	1	0.908	0.957	25.636	0.028	0.028	0.000	0.000	0.000	0.000
271	A	292	ASP	-1	-0.775	-0.908	25.977	-0.033	-0.033	0.000	0.000	0.000	0.000
272	A	293	GLY	0	0.029	0.017	22.220	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	294	ALA	0	-0.006	-0.007	21.678	-0.014	-0.014	0.000	0.000	0.000	0.000
274	A	295	ILE	0	-0.038	-0.023	22.933	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	296	ALA	0	0.032	0.012	21.037	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	297	ALA	0	-0.006	0.007	18.551	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	298	THR	0	-0.012	-0.004	18.856	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	299	ALA	0	-0.023	0.002	21.481	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	300	ALA	0	0.028	0.012	16.526	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	301	TYR	0	-0.013	-0.005	16.766	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	302	GLU	-1	-0.865	-0.913	18.033	-0.127	-0.127	0.000	0.000	0.000	0.000
282	A	303	TYR	0	-0.018	0.000	16.275	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	304	ILE	0	0.021	0.001	13.128	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	305	GLU	-1	-0.941	-0.921	16.161	-0.291	-0.291	0.000	0.000	0.000	0.000
285	A	306	LYS	1	0.756	0.863	18.240	0.130	0.130	0.000	0.000	0.000	0.000
286	A	307	ILE	0	-0.093	-0.065	15.940	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)