FMO DATABASE

FMODB ID: 52LGZ

Calculation Name: 4Z8Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Z8Z

Chain ID: A

ChEMBL ID:

UniProt ID: A3DBP6

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	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5478192.418898
FMO2-HF: Nuclear repulsion	5345486.504815
FMO2-HF: Total energy	-132705.914083
FMO2-MP2: Total energy	-133088.785847

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:1:MET)

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

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.
-30.952	-24.275	20.952	-10.602	-17.027	-0.067

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.010

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	3	GLU	-1	-0.781	-0.850	3.459	-3.652	-1.102	0.023	-1.335	-1.238	0.004
4	A	4	ALA	0	0.034	0.012	6.070	0.629	0.629	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.052	-0.029	4.331	1.125	1.303	-0.001	-0.014	-0.162	0.000
6	A	6	SER	0	0.047	-0.006	2.674	-0.107	1.006	1.146	-0.831	-1.429	-0.008
7	A	7	LYS	1	0.885	0.945	4.540	1.166	1.240	-0.001	-0.018	-0.055	0.000
8	A	8	PHE	0	-0.029	-0.008	8.044	0.098	0.098	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.029	-0.016	6.013	0.138	0.138	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.732	-0.860	8.554	-0.296	-0.296	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.024	-0.005	10.404	-0.105	-0.105	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.019	0.007	11.911	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.029	-0.003	12.542	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.008	-0.006	14.378	-0.070	-0.070	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.938	-0.960	16.651	0.244	0.244	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.918	0.973	17.167	-0.494	-0.494	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.000	0.006	16.655	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.020	0.011	20.059	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.040	-0.022	21.807	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.920	-0.974	21.434	0.322	0.322	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.834	0.903	19.886	-0.241	-0.241	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.031	0.018	22.325	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.020	-0.010	25.358	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.840	0.929	27.163	-0.168	-0.168	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.013	0.025	28.725	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.097	-0.064	31.485	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.018	-0.019	31.661	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.876	0.932	34.859	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.037	0.042	36.499	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.860	0.909	37.603	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.001	-0.009	40.274	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.002	0.008	37.124	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.013	-0.017	40.324	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.045	-0.035	38.430	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.840	-0.919	40.774	-0.061	-0.061	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.791	-0.909	37.358	-0.086	-0.086	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.957	-0.975	39.467	-0.064	-0.064	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.874	0.941	41.543	0.055	0.055	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.022	0.008	35.351	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.025	0.003	31.853	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.860	-0.924	36.968	-0.071	-0.071	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.886	-0.951	38.626	-0.046	-0.046	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.058	-0.022	32.215	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.025	-0.004	36.048	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.848	0.915	37.674	0.056	0.056	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.069	-0.011	36.457	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.845	-0.906	37.324	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.038	-0.023	33.619	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.789	-0.845	36.840	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	MET	0	0.056	-0.004	35.324	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.114	-0.072	38.980	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.843	0.909	39.164	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.023	0.010	33.684	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.939	0.977	34.585	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.015	-0.011	30.036	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.003	0.012	30.925	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.812	-0.906	29.541	0.091	0.091	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.041	0.006	29.640	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.901	-0.936	29.206	0.146	0.146	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.787	0.845	30.370	-0.088	-0.088	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.054	0.007	24.526	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.047	0.023	21.413	0.009	0.009	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.866	0.936	25.194	-0.098	-0.098	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.851	0.933	25.453	-0.090	-0.090	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.017	0.007	27.550	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.858	-0.928	28.956	0.065	0.065	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.030	0.000	28.691	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.027	-0.013	32.930	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.024	0.001	32.069	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.028	-0.026	33.868	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.000	0.015	34.094	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.863	0.922	35.234	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.008	-0.002	34.138	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.953	-0.986	37.349	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.905	-0.923	38.216	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.064	-0.053	34.172	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.039	0.001	35.536	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.795	-0.913	32.253	0.048	0.048	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.027	0.022	29.987	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.063	-0.011	31.707	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.040	-0.007	31.223	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.015	0.020	27.589	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.018	-0.003	26.179	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.007	-0.006	23.847	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.064	-0.054	21.380	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.018	-0.010	22.261	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	HIS	0	0.010	0.003	19.588	0.023	0.023	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.011	0.005	21.425	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.048	0.032	21.531	0.015	0.015	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.833	0.898	23.117	-0.067	-0.067	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.834	-0.906	25.068	0.046	0.046	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.014	0.017	24.860	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.032	0.005	23.639	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.060	-0.013	22.979	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.009	-0.013	23.535	0.024	0.024	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.001	-0.003	17.292	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.000	0.013	21.020	0.023	0.023	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.021	-0.016	14.427	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.015	0.006	18.161	0.032	0.032	0.000	0.000	0.000	0.000
100	A	100	HIS	0	0.007	-0.002	15.666	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.036	0.019	15.630	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.032	-0.019	16.526	0.030	0.030	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.042	-0.038	18.061	0.012	0.012	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.796	-0.856	14.776	0.185	0.185	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.854	-0.917	17.528	0.249	0.249	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.004	-0.004	14.109	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	107	MET	0	0.035	0.027	15.056	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.018	-0.001	14.378	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.050	-0.009	10.571	0.137	0.137	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.005	-0.025	9.934	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.008	0.014	12.091	-0.058	-0.058	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.029	-0.019	6.807	0.027	0.027	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.063	0.020	9.443	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.017	-0.024	10.817	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.887	0.957	13.211	-0.289	-0.289	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.012	0.000	9.816	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.010	0.002	13.528	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.052	-0.047	15.686	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.886	-0.947	14.969	0.226	0.226	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.059	-0.016	14.557	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.781	0.895	18.694	-0.051	-0.051	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.076	0.031	17.978	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.028	-0.014	20.514	0.033	0.033	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.008	0.012	16.924	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.007	-0.006	20.190	0.023	0.023	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.002	0.000	16.516	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.013	0.002	20.232	0.014	0.014	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.761	-0.856	21.326	0.089	0.089	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.005	0.004	20.588	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.058	0.024	23.894	0.016	0.016	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.022	-0.021	26.034	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.003	0.009	21.050	0.012	0.012	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.016	-0.020	17.954	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.046	-0.043	24.190	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.732	0.869	26.474	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.788	0.907	26.881	-0.105	-0.105	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.030	0.019	28.864	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.022	-0.019	31.903	0.007	0.007	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.860	-0.920	33.818	0.049	0.049	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.064	-0.031	29.375	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.014	-0.005	28.030	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.027	-0.025	23.682	0.020	0.020	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.005	-0.014	21.490	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.074	0.009	23.043	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.837	-0.875	24.321	0.043	0.043	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.075	-0.080	26.841	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.043	-0.009	24.732	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.019	0.013	24.049	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.039	0.032	26.774	0.013	0.013	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.030	0.002	29.573	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.794	-0.883	32.588	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.019	-0.005	31.294	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.006	0.025	33.143	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.868	0.946	32.224	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.001	0.003	29.008	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.821	0.894	29.749	0.067	0.067	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.018	-0.028	31.654	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.033	0.029	28.572	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.047	0.009	23.976	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.015	0.003	28.255	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	GLN	0	0.018	0.009	30.452	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.002	-0.021	25.445	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.030	-0.007	27.290	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.006	-0.028	28.859	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.718	-0.837	27.932	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.007	0.009	24.253	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.793	-0.879	27.397	-0.071	-0.071	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.017	0.017	30.860	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.010	-0.028	26.677	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.833	0.921	27.970	0.072	0.072	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.014	-0.025	29.279	0.007	0.007	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.006	0.011	29.858	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.003	-0.015	25.519	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.057	-0.030	29.786	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.040	-0.029	32.533	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.073	-0.011	29.257	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.037	-0.018	28.147	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.068	0.034	32.410	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.071	-0.016	27.289	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.006	0.003	26.977	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.015	0.002	25.187	0.010	0.010	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.017	0.000	19.614	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.004	0.019	21.660	0.018	0.018	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.002	-0.016	15.073	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.051	0.036	17.267	0.043	0.043	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.011	-0.010	9.718	-0.066	-0.066	0.000	0.000	0.000	0.000
187	A	187	SER	0	0.001	-0.007	13.556	0.085	0.085	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.005	-0.005	15.133	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.083	0.046	17.814	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.037	-0.011	17.337	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.034	-0.007	18.243	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.011	-0.002	20.946	0.008	0.008	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.009	-0.020	20.656	0.013	0.013	0.000	0.000	0.000	0.000
194	A	194	PHE	0	-0.018	-0.014	21.517	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.874	0.946	23.230	0.151	0.151	0.000	0.000	0.000	0.000
196	A	196	TYR	0	0.054	-0.004	25.859	0.011	0.011	0.000	0.000	0.000	0.000
197	A	197	HIS	0	0.005	0.015	24.969	0.013	0.013	0.000	0.000	0.000	0.000
198	A	198	MET	0	-0.116	-0.027	26.830	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.056	-0.017	29.317	0.008	0.008	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.828	0.913	30.502	0.095	0.095	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.921	-0.947	30.076	-0.115	-0.115	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.038	0.014	30.428	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.027	-0.011	24.658	0.011	0.011	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.860	0.943	25.367	0.139	0.139	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.014	0.002	24.092	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.030	-0.026	21.126	0.024	0.024	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.003	0.001	13.107	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.016	-0.001	16.566	0.030	0.030	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.011	-0.007	10.357	-0.087	-0.087	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.012	0.010	7.668	-0.038	-0.038	0.000	0.000	0.000	0.000
211	A	211	PRO	0	-0.013	0.007	12.201	0.092	0.092	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.003	-0.005	15.801	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.023	-0.002	17.425	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.911	-0.970	20.108	-0.231	-0.231	0.000	0.000	0.000	0.000
215	A	215	MET	0	0.026	0.005	23.475	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.041	0.003	25.435	0.020	0.020	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.008	-0.010	25.145	0.016	0.016	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.039	0.001	21.137	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.037	-0.007	23.699	0.006	0.006	0.000	0.000	0.000	0.000
220	A	220	TRP	0	-0.019	-0.007	26.255	0.014	0.014	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.752	-0.864	22.879	-0.197	-0.197	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.010	0.012	17.799	0.027	0.027	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.049	0.023	18.037	0.028	0.028	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.004	-0.009	17.004	0.036	0.036	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.017	-0.010	21.090	0.019	0.019	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.031	0.024	24.392	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.853	0.911	26.289	-0.045	-0.045	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.005	0.011	27.021	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.868	0.932	27.947	0.101	0.101	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.831	0.904	30.398	0.030	0.030	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.751	-0.850	32.418	0.009	0.009	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.055	-0.018	31.550	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.859	-0.930	32.768	-0.060	-0.060	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.902	-0.944	36.243	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.088	-0.051	37.912	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.024	-0.001	39.754	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.049	-0.014	35.905	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.016	0.002	36.506	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.886	0.925	31.023	0.135	0.135	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.840	-0.927	33.721	-0.123	-0.123	0.000	0.000	0.000	0.000
241	A	241	GLN	0	0.022	0.011	36.035	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.013	-0.003	30.566	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.016	-0.009	29.809	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.820	-0.902	32.386	-0.102	-0.102	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.018	0.019	32.802	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.005	-0.025	29.200	0.005	0.005	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.822	0.905	30.564	0.119	0.119	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.012	0.004	31.705	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.026	-0.020	27.382	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.785	-0.881	25.880	-0.226	-0.226	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.003	-0.003	23.317	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	CYS	0	-0.029	-0.018	23.902	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.814	-0.899	26.943	-0.160	-0.160	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.064	-0.040	29.724	0.020	0.020	0.000	0.000	0.000	0.000
255	A	255	ILE	0	-0.021	-0.009	26.003	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.042	-0.029	29.887	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.031	-0.009	32.377	0.008	0.008	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.959	0.978	33.121	0.108	0.108	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.008	0.001	26.608	0.005	0.005	0.000	0.000	0.000	0.000
260	A	260	ASN	0	0.031	0.016	29.266	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	261	THR	0	0.047	0.031	26.850	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.840	-0.910	25.583	-0.257	-0.257	0.000	0.000	0.000	0.000
263	A	263	ASN	0	-0.101	-0.073	24.884	-0.027	-0.027	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.053	0.019	21.372	0.012	0.012	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.052	-0.011	17.754	-0.018	-0.018	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.002	-0.005	15.734	0.019	0.019	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.009	0.009	9.875	-0.048	-0.048	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.031	-0.048	11.608	0.140	0.140	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.004	-0.021	6.965	-0.408	-0.408	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.024	-0.014	6.930	0.272	0.272	0.000	0.000	0.000	0.000
271	A	271	TYR	0	-0.038	-0.023	3.822	0.476	0.782	0.000	-0.056	-0.251	0.000
272	A	272	ASP	-1	-0.771	-0.871	7.611	-0.326	-0.326	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.016	-0.024	9.520	-0.069	-0.069	0.000	0.000	0.000	0.000
274	A	274	ILE	0	-0.060	-0.023	12.119	0.104	0.104	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.047	-0.013	13.537	0.057	0.057	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.035	0.018	13.425	0.052	0.052	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.921	-0.977	13.483	-0.891	-0.891	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.930	-0.964	14.860	-0.371	-0.371	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.859	0.907	17.852	0.307	0.307	0.000	0.000	0.000	0.000
280	A	280	ASN	0	0.014	-0.001	13.215	0.036	0.036	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.008	0.024	16.659	0.008	0.008	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.010	-0.012	18.803	0.041	0.041	0.000	0.000	0.000	0.000
283	A	283	PHE	0	-0.002	-0.002	17.824	0.034	0.034	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.015	-0.005	16.551	0.034	0.034	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.967	-0.977	19.850	-0.294	-0.294	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.990	0.989	23.125	0.310	0.310	0.000	0.000	0.000	0.000
287	A	287	ILE	0	-0.023	-0.017	19.184	0.025	0.025	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.928	0.959	18.917	0.582	0.582	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.899	0.970	24.344	0.269	0.269	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.001	0.004	26.960	0.022	0.022	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.024	0.024	26.888	0.015	0.015	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.017	0.005	22.188	0.007	0.007	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.847	0.902	22.242	0.254	0.254	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.809	0.918	18.862	0.263	0.263	0.000	0.000	0.000	0.000
295	A	295	ILE	0	0.034	0.010	15.557	0.003	0.003	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.035	-0.013	11.848	-0.019	-0.019	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.818	-0.872	9.761	-1.420	-1.420	0.000	0.000	0.000	0.000
298	A	298	TYR	0	-0.063	-0.078	5.826	0.030	0.030	0.000	0.000	0.000	0.000
299	A	299	HIS	0	0.017	0.012	3.389	-0.824	-0.132	0.011	-0.310	-0.393	-0.001
300	A	300	ALA	0	-0.002	-0.015	1.891	-12.659	-13.726	9.447	-4.584	-3.797	-0.046
301	A	301	GLY	0	0.045	0.025	3.200	1.339	1.197	0.024	0.400	-0.281	-0.001
302	A	302	HIS	0	-0.063	-0.038	5.933	-0.064	-0.064	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.048	0.012	7.922	-0.023	-0.023	0.000	0.000	0.000	0.000
304	A	304	ASN	0	-0.012	-0.031	2.412	-4.982	-5.985	6.626	-1.660	-3.962	0.002
305	A	305	ILE	0	0.056	0.030	2.624	-4.433	-2.571	0.627	-1.088	-1.401	-0.015
306	A	306	LEU	0	0.011	0.015	4.711	-0.032	0.060	-0.001	-0.001	-0.090	0.000
307	A	307	ARG	1	0.886	0.949	2.689	-5.676	-4.581	0.640	-0.375	-1.360	0.001
308	A	308	VAL	0	-0.019	0.002	2.355	-1.186	-0.419	2.405	-0.711	-2.462	-0.003
309	A	309	PRO	0	0.004	-0.016	4.048	0.084	0.244	0.006	-0.019	-0.146	0.000
310	A	310	LYS	1	0.849	0.913	6.926	0.745	0.745	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.041	0.034	7.615	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	312	SER	0	0.045	0.003	9.699	0.019	0.019	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.003	0.000	11.694	0.043	0.043	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.701	-0.805	11.511	-0.714	-0.714	0.000	0.000	0.000	0.000
315	A	315	ILE	0	0.002	0.015	13.232	0.021	0.021	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.035	-0.013	15.977	0.031	0.031	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.921	-0.977	16.807	-0.328	-0.328	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.057	-0.025	18.353	0.009	0.009	0.000	0.000	0.000	0.000
319	A	319	PHE	0	0.014	0.000	19.997	0.023	0.023	0.000	0.000	0.000	0.000
320	A	320	MET	0	-0.017	-0.009	21.848	0.024	0.024	0.000	0.000	0.000	0.000
321	A	321	SER	0	-0.067	-0.014	21.899	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	CYS	0	0.022	0.002	24.008	0.022	0.022	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.004	0.006	24.237	-0.023	-0.023	0.000	0.000	0.000	0.000

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