FMO DATABASE

FMODB ID: 49MGN

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	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	323
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5474298.982568
FMO2-HF: Nuclear repulsion	5341594.823975
FMO2-HF: Total energy	-132704.158593
FMO2-MP2: Total energy	-133086.917579

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.
-27.92	-20.263	18.486	-9.524	-16.623	-0.077

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 : -0.065 / q_NPA : -0.038

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	-0.779	-0.841	3.420	-3.240	-1.523	0.030	-0.828	-0.920	0.001
4	A	4	ALA	0	0.018	0.002	6.013	0.317	0.317	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.048	-0.027	4.306	0.768	0.940	-0.001	-0.013	-0.158	0.000
6	A	6	SER	0	0.042	-0.016	2.671	-0.580	0.439	1.169	-0.784	-1.405	-0.008
7	A	7	LYS	1	0.870	0.933	4.554	1.018	1.090	-0.001	-0.020	-0.052	0.000
8	A	8	PHE	0	-0.030	-0.011	8.070	0.088	0.088	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.028	-0.013	5.982	0.119	0.119	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.727	-0.862	8.585	-1.124	-1.124	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.015	-0.008	10.435	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.024	0.008	12.031	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.033	-0.006	12.509	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.014	-0.001	14.181	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.946	-0.968	16.685	0.078	0.078	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.941	0.977	16.703	-0.157	-0.157	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.007	0.006	16.643	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.016	0.009	19.980	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.027	-0.015	22.036	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.984	-1.001	21.597	0.091	0.091	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.842	0.918	20.350	0.049	0.049	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.021	0.012	22.021	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.032	-0.010	25.331	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.852	0.929	27.973	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.005	0.021	28.962	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.094	-0.064	31.408	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.032	-0.022	31.154	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.947	0.977	34.811	0.075	0.075	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.055	0.049	36.466	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.921	0.950	37.553	0.099	0.099	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.005	-0.002	40.225	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.002	0.002	37.254	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.002	-0.009	40.277	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.024	-0.019	38.215	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.882	-0.939	40.737	-0.118	-0.118	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.816	-0.934	37.606	-0.170	-0.170	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.989	-0.977	39.439	-0.120	-0.120	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.933	0.961	41.554	0.108	0.108	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.021	0.007	35.402	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.012	0.000	32.016	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.876	-0.940	36.938	-0.142	-0.142	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.941	-0.965	38.499	-0.125	-0.125	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.036	-0.023	32.332	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.055	-0.022	36.036	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.907	0.943	37.663	0.123	0.123	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.056	-0.007	36.496	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.894	-0.944	37.328	-0.119	-0.119	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.055	-0.037	33.602	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.869	-0.924	36.860	-0.078	-0.078	0.000	0.000	0.000	0.000
50	A	50	MET	0	0.031	-0.009	35.292	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.092	-0.031	39.021	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.917	0.951	39.219	0.079	0.079	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.011	0.016	33.771	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.929	0.968	34.626	0.068	0.068	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.002	-0.003	30.129	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.010	0.011	30.960	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.850	-0.910	29.588	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.031	-0.012	29.590	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.899	-0.935	29.244	0.015	0.015	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.778	0.834	30.371	0.028	0.028	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.024	0.010	24.030	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.025	0.010	21.138	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.934	0.981	25.302	0.071	0.071	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.903	0.978	25.520	0.062	0.062	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.015	0.004	27.607	0.012	0.012	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.902	-0.955	28.995	-0.082	-0.082	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.034	-0.003	29.015	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.037	-0.020	32.944	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.018	0.026	32.126	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.028	-0.036	33.865	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.004	0.014	34.367	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.873	0.941	35.210	0.099	0.099	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.001	-0.003	34.196	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.953	-0.985	37.318	-0.069	-0.069	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.955	-0.974	38.324	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.005	0.008	34.118	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.025	-0.002	35.514	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.837	-0.943	32.119	-0.070	-0.070	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.024	0.025	30.052	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.017	0.004	31.695	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.030	-0.001	31.240	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.020	0.023	27.483	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.017	0.001	26.179	0.014	0.014	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.007	-0.008	23.969	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.073	-0.060	21.418	0.026	0.026	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.006	-0.006	22.320	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	87	HIS	0	0.007	0.004	19.395	0.029	0.029	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.032	0.000	21.514	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.041	0.022	21.675	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.865	0.933	23.222	0.051	0.051	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.941	-0.979	25.055	-0.066	-0.066	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.004	0.005	24.903	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.015	-0.007	23.580	0.011	0.011	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.065	-0.011	22.970	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.004	-0.028	23.607	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.005	0.000	17.334	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.005	0.009	21.065	0.026	0.026	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.019	-0.016	14.574	-0.037	-0.037	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.009	0.006	18.170	0.044	0.044	0.000	0.000	0.000	0.000
100	A	100	HIS	0	0.010	-0.001	15.652	-0.048	-0.048	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.059	0.020	15.577	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.024	-0.016	16.476	0.055	0.055	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.046	-0.034	17.994	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.761	-0.785	15.131	-0.360	-0.360	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.859	-0.924	17.503	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.017	0.005	15.194	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	MET	0	0.045	0.030	15.073	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.017	0.001	14.317	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.070	-0.023	10.389	0.089	0.089	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.072	-0.097	9.977	-0.143	-0.143	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.004	0.003	12.140	-0.043	-0.043	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.034	-0.022	6.728	0.089	0.089	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.072	0.023	9.562	0.013	0.013	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.002	-0.002	10.902	0.050	0.050	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.979	1.008	13.137	0.061	0.061	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.006	-0.005	9.859	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.002	0.010	13.515	0.021	0.021	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.062	-0.059	15.780	0.052	0.052	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.975	-0.996	15.032	-0.055	-0.055	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.078	-0.025	14.567	0.024	0.024	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.897	0.966	18.682	0.100	0.100	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.078	0.031	18.179	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.024	-0.001	20.603	0.021	0.021	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.019	0.016	17.075	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.011	-0.004	20.257	0.037	0.037	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.012	-0.004	16.429	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.022	-0.005	20.267	0.037	0.037	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.775	-0.881	21.320	-0.150	-0.150	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.015	0.002	20.284	0.010	0.010	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.056	0.027	23.874	0.017	0.017	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.017	-0.014	25.998	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.007	0.004	20.861	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.028	-0.024	18.018	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.055	-0.033	24.187	0.023	0.023	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.739	0.887	26.690	0.170	0.170	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.844	0.945	26.920	0.057	0.057	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.023	0.011	28.843	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.003	0.000	31.876	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.963	-0.982	33.798	-0.062	-0.062	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.079	-0.036	29.289	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.016	-0.017	28.291	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.056	-0.043	23.598	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.026	-0.041	21.380	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.087	0.014	22.997	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.815	-0.880	24.273	-0.097	-0.097	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.012	-0.030	26.780	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.029	0.000	25.088	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.006	0.010	24.024	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.041	0.044	26.731	0.012	0.012	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.037	-0.001	29.528	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.861	-0.925	32.536	-0.113	-0.113	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.013	-0.010	31.392	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.000	0.020	33.102	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.869	0.944	32.087	0.112	0.112	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.002	0.002	28.969	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.836	0.908	29.718	0.152	0.152	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.016	-0.029	31.626	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.033	0.026	28.502	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.037	0.010	24.078	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.021	0.004	28.199	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	161	GLN	0	0.001	-0.004	30.223	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.003	-0.017	25.424	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.020	-0.007	27.267	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.003	-0.013	28.828	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.715	-0.867	27.886	-0.167	-0.167	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.014	0.006	24.220	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.779	-0.863	27.392	-0.186	-0.186	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.021	0.016	30.860	0.007	0.007	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.006	-0.023	26.705	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.843	0.922	28.046	0.204	0.204	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.036	0.020	29.301	0.011	0.011	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.006	0.005	30.031	0.008	0.008	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.002	-0.019	25.632	0.007	0.007	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.047	-0.026	29.831	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.044	-0.026	32.577	0.016	0.016	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.051	0.000	29.553	0.008	0.008	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.039	-0.009	28.134	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.068	0.032	32.469	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.064	-0.014	27.348	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.003	-0.004	27.088	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.018	0.000	25.229	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.022	0.005	19.646	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.001	0.025	21.521	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.002	-0.015	15.050	-0.043	-0.043	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.047	0.034	17.260	0.047	0.047	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.003	-0.011	9.819	-0.087	-0.087	0.000	0.000	0.000	0.000
187	A	187	SER	0	0.001	-0.017	13.579	0.156	0.156	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.013	-0.004	15.107	0.023	0.023	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.078	0.043	17.756	0.033	0.033	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.033	-0.018	17.323	0.020	0.020	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.046	-0.009	18.231	0.037	0.037	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.032	0.004	20.921	0.030	0.030	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.012	-0.017	20.623	0.031	0.031	0.000	0.000	0.000	0.000
194	A	194	PHE	0	-0.026	-0.013	21.514	0.016	0.016	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.909	0.952	23.218	0.280	0.280	0.000	0.000	0.000	0.000
196	A	196	TYR	0	0.024	0.006	25.872	0.019	0.019	0.000	0.000	0.000	0.000
197	A	197	HIS	0	-0.011	0.009	24.960	0.012	0.012	0.000	0.000	0.000	0.000
198	A	198	MET	0	-0.105	-0.032	27.035	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.054	-0.007	29.369	0.018	0.018	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.835	0.909	30.540	0.204	0.204	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.940	-0.959	30.059	-0.213	-0.213	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.021	-0.006	30.227	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.036	-0.018	24.934	0.006	0.006	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.923	0.972	25.549	0.236	0.236	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.021	0.001	24.097	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.025	-0.020	21.136	0.010	0.010	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.000	0.008	13.223	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.016	-0.005	16.565	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.000	-0.008	10.377	-0.106	-0.106	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.003	0.015	7.717	0.036	0.036	0.000	0.000	0.000	0.000
211	A	211	PRO	0	-0.027	0.001	12.169	0.088	0.088	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.005	-0.004	15.770	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.004	-0.016	17.472	0.028	0.028	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.845	-0.938	20.064	-0.320	-0.320	0.000	0.000	0.000	0.000
215	A	215	MET	0	-0.005	-0.005	23.444	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.054	-0.003	25.391	0.025	0.025	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.019	-0.021	25.287	0.025	0.025	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.031	0.007	20.912	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.025	-0.009	23.652	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	TRP	0	-0.026	-0.011	26.191	0.015	0.015	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.765	-0.879	22.826	-0.292	-0.292	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.007	0.010	17.799	0.018	0.018	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.043	0.023	17.970	0.038	0.038	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.005	-0.014	17.176	0.041	0.041	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.004	-0.004	21.026	0.027	0.027	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.023	0.021	24.319	0.014	0.014	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.917	0.958	26.291	0.081	0.081	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.013	0.021	27.004	0.009	0.009	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.893	0.944	28.022	0.196	0.196	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.977	0.984	30.330	0.111	0.111	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.814	-0.892	32.366	-0.094	-0.094	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.065	-0.029	31.460	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.931	-0.974	33.097	-0.132	-0.132	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.954	-0.970	36.267	-0.082	-0.082	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.113	-0.068	37.900	0.008	0.008	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.027	-0.003	39.709	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.042	-0.011	35.834	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.030	0.007	36.517	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.946	0.965	29.781	0.215	0.215	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.909	-0.968	33.725	-0.179	-0.179	0.000	0.000	0.000	0.000
241	A	241	GLN	0	0.018	0.011	36.034	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.030	-0.009	30.438	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.009	-0.011	29.922	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.882	-0.959	32.341	-0.171	-0.171	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.029	0.017	32.520	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.002	-0.019	29.160	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.938	0.977	30.522	0.184	0.184	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.025	0.025	31.665	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.019	-0.009	27.341	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.772	-0.884	25.814	-0.368	-0.368	0.000	0.000	0.000	0.000
251	A	251	PRO	0	-0.019	-0.012	23.519	0.012	0.012	0.000	0.000	0.000	0.000
252	A	252	CYS	0	-0.009	-0.014	23.807	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.853	-0.915	26.902	-0.223	-0.223	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.089	-0.049	29.692	0.032	0.032	0.000	0.000	0.000	0.000
255	A	255	ILE	0	-0.015	-0.013	25.930	0.007	0.007	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.041	-0.030	29.856	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.032	0.001	32.424	0.012	0.012	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.959	0.976	33.103	0.165	0.165	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.003	0.002	26.653	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ASN	0	0.017	0.004	29.386	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	261	THR	0	0.054	0.031	26.837	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.922	-0.959	25.703	-0.311	-0.311	0.000	0.000	0.000	0.000
263	A	263	ASN	0	-0.082	-0.056	24.929	-0.029	-0.029	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.050	0.014	21.166	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.052	-0.011	17.675	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.001	-0.003	15.680	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.005	0.011	9.784	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.014	-0.017	11.585	0.093	0.093	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.010	-0.030	6.789	-0.494	-0.494	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.013	-0.009	6.899	0.295	0.295	0.000	0.000	0.000	0.000
271	A	271	TYR	0	-0.036	-0.014	3.754	0.373	0.703	0.001	-0.058	-0.273	0.000
272	A	272	ASP	-1	-0.784	-0.899	7.575	-1.009	-1.009	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.000	-0.012	9.515	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	ILE	0	-0.060	-0.019	11.713	0.145	0.145	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.046	-0.004	13.549	0.101	0.101	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.035	0.018	13.413	0.096	0.096	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.927	-0.984	13.398	-0.868	-0.868	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.935	-0.967	14.815	-0.395	-0.395	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.859	0.913	17.825	0.441	0.441	0.000	0.000	0.000	0.000
280	A	280	ASN	0	0.052	0.022	12.733	0.082	0.082	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.005	0.022	16.618	0.014	0.014	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.003	-0.008	18.746	0.048	0.048	0.000	0.000	0.000	0.000
283	A	283	PHE	0	-0.011	-0.010	17.672	0.035	0.035	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.016	-0.001	16.587	0.037	0.037	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.981	-0.979	19.869	-0.314	-0.314	0.000	0.000	0.000	0.000
286	A	286	LYS	1	1.002	0.986	23.152	0.379	0.379	0.000	0.000	0.000	0.000
287	A	287	ILE	0	-0.011	-0.008	19.307	0.026	0.026	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.931	0.960	19.401	0.550	0.550	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.911	0.969	24.389	0.299	0.299	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.006	0.001	27.035	0.025	0.025	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.018	0.021	26.982	0.012	0.012	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.010	0.010	22.105	0.003	0.003	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.903	0.939	22.299	0.314	0.314	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.869	0.952	18.933	0.377	0.377	0.000	0.000	0.000	0.000
295	A	295	ILE	0	0.036	0.018	15.542	-0.028	-0.028	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.033	-0.016	11.971	0.022	0.022	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.838	-0.911	9.672	-1.336	-1.336	0.000	0.000	0.000	0.000
298	A	298	TYR	0	-0.105	-0.119	5.979	-0.043	-0.043	0.000	0.000	0.000	0.000
299	A	299	HIS	0	0.011	0.013	3.198	-0.314	0.391	0.029	-0.290	-0.445	-0.001
300	A	300	ALA	0	0.009	-0.015	1.961	-11.725	-12.727	9.301	-4.424	-3.874	-0.042
301	A	301	GLY	0	0.036	0.024	3.168	2.032	1.810	0.026	0.486	-0.289	-0.001
302	A	302	HIS	0	-0.070	-0.020	5.951	-0.302	-0.302	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.055	0.015	7.871	-0.080	-0.080	0.000	0.000	0.000	0.000
304	A	304	ASN	0	-0.024	-0.033	2.446	-5.107	-3.930	3.878	-1.355	-3.700	-0.007
305	A	305	ILE	0	0.062	0.028	2.580	-5.137	-3.283	0.777	-1.159	-1.472	-0.017
306	A	306	LEU	0	0.008	0.014	4.649	0.096	0.191	-0.001	-0.001	-0.094	0.000
307	A	307	ARG	1	0.887	0.950	2.747	-3.091	-1.978	0.487	-0.356	-1.245	0.002
308	A	308	VAL	0	-0.022	-0.005	2.343	-1.217	-0.759	2.786	-0.702	-2.542	-0.004
309	A	309	PRO	0	0.002	-0.013	4.013	0.454	0.623	0.005	-0.020	-0.154	0.000
310	A	310	LYS	1	0.906	0.955	6.934	1.312	1.312	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.053	0.036	7.776	0.199	0.199	0.000	0.000	0.000	0.000
312	A	312	SER	0	0.029	0.002	9.738	0.171	0.171	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.021	-0.009	11.677	0.092	0.092	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.711	-0.804	11.192	-1.027	-1.027	0.000	0.000	0.000	0.000
315	A	315	ILE	0	-0.002	0.011	13.202	0.088	0.088	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.032	-0.012	15.952	0.088	0.088	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.925	-0.979	16.159	-0.361	-0.361	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.066	-0.033	18.093	0.035	0.035	0.000	0.000	0.000	0.000
319	A	319	PHE	0	-0.022	-0.019	19.858	0.050	0.050	0.000	0.000	0.000	0.000
320	A	320	MET	0	-0.054	-0.018	21.817	0.038	0.038	0.000	0.000	0.000	0.000
321	A	321	SER	0	-0.064	-0.014	21.683	0.018	0.018	0.000	0.000	0.000	0.000
322	A	322	CYS	0	0.007	-0.008	23.737	0.023	0.023	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.027	-0.012	24.120	-0.020	-0.020	0.000	0.000	0.000	0.000

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