FMO DATABASE

FMODB ID: 2LJJR

Calculation Name: 4KM3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KM3

Chain ID: A

ChEMBL ID:

UniProt ID: B2IQ22

Base Structure: X-ray

Registration Date: 2023-09-26

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4093958.641323
FMO2-HF: Nuclear repulsion	3979829.8287
FMO2-HF: Total energy	-114128.812623
FMO2-MP2: Total energy	-114451.717393

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.
-24.057	-16.987	11.055	-7.993	-10.129	-0.059

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 : 0.010 / q_NPA : 0.019

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	THR	0	-0.030	-0.017	2.390	-2.042	1.981	1.374	-2.141	-3.256	0.002
4	A	4	LEU	0	-0.064	-0.035	4.195	-0.476	-0.402	-0.001	-0.017	-0.056	0.000
5	A	5	LYS	1	0.866	0.920	4.130	4.210	4.384	-0.001	-0.016	-0.157	0.000
6	A	6	SER	0	-0.023	-0.020	7.890	0.231	0.231	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.032	0.005	11.133	-0.174	-0.174	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.966	0.967	13.199	0.030	0.030	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.835	-0.906	6.010	-0.744	-0.744	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.036	0.020	10.469	-0.174	-0.174	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.870	-0.922	12.420	-0.441	-0.441	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.003	-0.004	11.679	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.007	0.012	7.498	0.099	0.099	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.843	-0.905	13.128	-0.550	-0.550	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.860	0.920	16.684	0.422	0.422	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.057	-0.033	14.084	0.049	0.049	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.024	-0.015	16.190	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.949	-0.972	17.392	-0.354	-0.354	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.060	-0.037	19.210	0.034	0.034	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.013	0.008	16.616	0.048	0.048	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.020	0.011	20.198	0.034	0.034	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.020	0.019	22.272	0.048	0.048	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.030	-0.002	22.829	0.039	0.039	0.000	0.000	0.000	0.000
24	A	24	HIS	1	0.860	0.917	19.747	0.557	0.557	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.013	0.000	24.906	0.026	0.026	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.014	0.015	28.090	0.021	0.021	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.056	-0.042	25.197	0.021	0.021	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.869	0.934	27.021	0.329	0.329	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.909	-0.939	31.230	-0.197	-0.197	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.062	-0.022	30.415	0.014	0.014	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.007	0.000	28.097	0.013	0.013	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.882	0.945	32.731	0.185	0.185	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.043	0.004	36.319	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.066	-0.028	38.455	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.009	0.002	34.586	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.766	-0.872	34.380	-0.178	-0.178	0.000	0.000	0.000	0.000
37	A	37	MET	0	0.039	0.008	29.117	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.091	-0.040	28.014	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.901	-0.965	30.284	-0.189	-0.189	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.024	-0.011	25.740	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.667	-0.818	24.131	-0.360	-0.360	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.867	-0.927	26.706	-0.213	-0.213	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.026	-0.011	26.907	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.036	0.012	22.237	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.798	0.863	24.673	0.244	0.244	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.738	0.846	25.824	0.222	0.222	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.857	0.888	25.490	0.325	0.325	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.040	0.000	20.535	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.866	0.954	22.933	0.221	0.221	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.892	-0.914	25.616	-0.199	-0.199	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.812	-0.886	23.168	-0.291	-0.291	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.039	-0.034	20.699	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.077	0.030	16.563	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.005	0.007	15.959	0.037	0.037	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.025	0.007	16.929	-0.069	-0.069	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.018	-0.031	11.610	0.061	0.061	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.055	0.007	15.338	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.041	0.007	16.272	0.053	0.053	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.049	-0.036	17.867	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.011	0.015	12.544	0.036	0.036	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.866	-0.946	14.751	-0.129	-0.129	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.031	0.006	15.711	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.059	-0.023	18.173	0.031	0.031	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.067	-0.027	21.105	0.019	0.019	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.025	-0.014	22.337	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.787	-0.868	19.315	-0.188	-0.188	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.070	-0.061	17.820	0.017	0.017	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.020	0.009	19.666	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.078	-0.043	21.195	0.024	0.024	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.032	-0.043	20.038	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.027	-0.015	19.440	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.056	0.025	17.879	0.033	0.033	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.058	-0.020	21.300	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.008	0.004	22.646	0.015	0.015	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.007	-0.012	24.804	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.012	-0.012	28.363	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.775	-0.882	28.711	-0.220	-0.220	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.847	-0.890	25.722	-0.245	-0.245	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.015	0.008	21.370	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.017	-0.019	18.509	-0.042	-0.042	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.049	0.011	14.890	0.110	0.110	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.028	0.024	20.006	0.037	0.037	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.020	0.004	22.179	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.012	0.030	23.869	0.016	0.016	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.810	0.870	26.834	0.254	0.254	0.000	0.000	0.000	0.000
86	A	86	HIS	1	0.838	0.887	30.412	0.165	0.165	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.037	-0.025	32.718	0.014	0.014	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.025	0.000	34.525	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.031	0.003	31.895	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.907	0.950	36.022	0.168	0.168	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.859	-0.946	36.947	-0.168	-0.168	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.025	0.002	36.972	0.007	0.007	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.818	-0.863	33.004	-0.191	-0.191	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.003	-0.007	28.186	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.032	-0.021	26.622	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.789	0.875	22.812	0.306	0.306	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.005	0.004	22.383	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.751	-0.887	16.246	-0.778	-0.778	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.022	-0.017	17.259	0.075	0.075	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.051	0.041	11.684	-0.083	-0.083	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.024	-0.014	14.980	0.110	0.110	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.029	0.018	13.404	-0.110	-0.110	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.046	-0.011	13.936	0.124	0.124	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.013	0.011	15.291	-0.044	-0.044	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.022	-0.018	15.840	0.021	0.021	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.023	-0.014	18.849	0.022	0.022	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.864	0.899	21.322	0.184	0.184	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.003	0.004	23.874	0.013	0.013	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.923	-0.963	23.703	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.032	0.023	21.782	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.081	-0.045	20.356	0.020	0.020	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.024	-0.007	17.410	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.115	0.080	19.399	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.896	0.935	21.030	0.120	0.120	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.035	0.017	20.300	0.008	0.008	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.044	-0.011	24.110	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.062	0.023	27.568	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.039	0.000	23.012	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.013	0.021	25.788	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.051	-0.019	23.469	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.776	-0.872	25.405	-0.219	-0.219	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.018	0.003	24.185	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	MET	0	0.036	0.020	22.622	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.818	0.896	20.226	0.241	0.241	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.818	0.909	16.108	0.145	0.145	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.006	0.002	15.896	0.042	0.042	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.030	-0.011	13.959	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	128	GLN	0	0.029	0.026	11.525	-0.162	-0.162	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.017	-0.013	9.553	0.178	0.178	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.021	0.002	6.215	0.074	0.074	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.001	0.013	8.246	0.221	0.221	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.073	-0.033	10.839	0.026	0.026	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.019	0.010	9.092	-0.196	-0.196	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.015	-0.019	8.239	0.196	0.196	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.000	-0.008	12.069	-0.067	-0.067	0.000	0.000	0.000	0.000
136	A	136	ASH	0	0.011	0.007	11.408	0.116	0.116	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.065	-0.055	13.210	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	CYS	0	-0.027	0.013	16.257	0.118	0.118	0.000	0.000	0.000	0.000
139	A	139	TRP	0	-0.048	-0.024	18.746	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.036	0.024	22.186	0.021	0.021	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.059	-0.032	24.722	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.024	0.009	28.845	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.003	0.009	32.334	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.007	0.015	34.561	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.054	-0.035	37.112	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.028	-0.007	34.865	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.055	0.014	36.939	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.874	-0.944	37.116	-0.156	-0.156	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.933	-0.962	34.758	-0.183	-0.183	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.028	0.008	31.929	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.775	0.865	32.219	0.217	0.217	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.001	-0.003	32.550	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.032	0.044	27.656	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.035	-0.024	27.863	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.792	-0.883	27.743	-0.273	-0.273	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.046	-0.021	27.831	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.006	-0.011	22.744	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.889	0.962	23.717	0.291	0.291	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.834	-0.918	24.137	-0.325	-0.325	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.028	0.028	23.793	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.005	0.007	18.867	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.027	-0.046	20.658	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.841	0.911	22.840	0.298	0.298	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.040	0.006	19.688	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.061	-0.027	17.265	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.886	-0.918	19.621	-0.312	-0.312	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.019	-0.013	20.035	0.039	0.039	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.051	-0.007	16.291	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.003	-0.003	18.109	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.005	-0.017	16.446	0.015	0.015	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.098	-0.055	17.805	0.056	0.056	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.018	0.038	19.319	0.041	0.041	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.826	0.875	16.547	0.208	0.208	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.052	0.025	10.871	0.015	0.015	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.045	-0.022	15.354	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.796	-0.909	18.220	-0.312	-0.312	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.029	0.022	15.372	0.011	0.011	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.055	0.032	17.743	0.023	0.023	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.079	-0.032	18.733	0.038	0.038	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.073	0.039	22.228	0.023	0.023	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.063	-0.015	18.046	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.029	0.013	22.004	0.024	0.024	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.987	-0.993	23.497	-0.216	-0.216	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.019	-0.019	26.074	0.024	0.024	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.032	0.005	25.616	0.020	0.020	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.798	-0.903	26.564	-0.232	-0.232	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.081	-0.042	28.832	0.024	0.024	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.764	0.880	30.770	0.246	0.246	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.022	0.002	32.359	0.005	0.005	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.040	-0.014	28.308	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.046	0.035	27.584	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.038	-0.031	22.228	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.021	0.014	20.011	0.017	0.017	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.788	0.877	18.948	0.249	0.249	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.879	-0.949	18.011	-0.284	-0.284	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.060	-0.026	16.090	0.014	0.014	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.079	0.041	11.182	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.022	-0.007	10.932	-0.169	-0.169	0.000	0.000	0.000	0.000
199	A	199	HIS	0	-0.089	-0.057	9.553	-0.101	-0.101	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.032	0.015	6.164	0.141	0.141	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.034	-0.001	6.377	-0.381	-0.381	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.054	0.031	7.579	-0.189	-0.189	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.048	-0.034	8.208	0.136	0.136	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.011	-0.004	11.513	-0.066	-0.066	0.000	0.000	0.000	0.000
205	A	205	MET	0	0.012	0.015	6.524	-0.045	-0.045	0.000	0.000	0.000	0.000
206	A	206	HIS	0	-0.027	-0.037	6.149	0.592	0.592	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.899	-0.944	2.478	-7.811	-5.892	4.056	-2.603	-3.372	-0.019
208	A	208	GLU	-1	-0.849	-0.911	2.017	-16.105	-15.670	5.628	-3.162	-2.900	-0.042
209	A	209	PRO	0	-0.025	-0.009	3.954	0.915	1.289	0.000	-0.051	-0.322	0.000
210	A	210	MET	0	0.039	0.035	5.304	0.537	0.608	-0.001	-0.003	-0.066	0.000
211	A	211	VAL	0	-0.079	-0.022	8.754	0.197	0.197	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.012	0.016	11.904	0.029	0.029	0.000	0.000	0.000	0.000
213	A	213	ASN	0	-0.003	-0.028	14.531	0.017	0.017	0.000	0.000	0.000	0.000
214	A	214	TYR	0	0.048	0.023	17.161	0.067	0.067	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.011	-0.003	18.374	-0.034	-0.034	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.047	-0.019	20.078	0.032	0.032	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.104	0.063	20.339	-0.028	-0.028	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.029	-0.024	20.660	0.022	0.022	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.906	0.952	18.078	0.126	0.126	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.075	0.034	14.183	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.020	0.016	8.518	0.109	0.109	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.918	0.977	12.959	0.180	0.180	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.031	0.014	13.055	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.875	0.925	11.554	0.068	0.068	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.766	-0.889	12.822	-0.353	-0.353	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.053	-0.024	11.598	0.079	0.079	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.049	0.006	8.624	0.019	0.019	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.013	0.005	7.651	0.325	0.325	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.030	-0.010	7.943	-0.654	-0.654	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.058	0.027	8.863	0.223	0.223	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.018	-0.022	11.302	0.031	0.031	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.864	-0.955	13.225	-0.857	-0.857	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.011	0.014	16.309	0.022	0.022	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.016	0.010	15.739	0.050	0.050	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.048	-0.029	20.906	0.014	0.014	0.000	0.000	0.000	0.000
236	A	236	ASN	0	0.010	-0.013	24.417	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.011	-0.005	27.426	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.021	0.016	31.142	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.868	-0.922	29.694	-0.176	-0.176	0.000	0.000	0.000	0.000
240	A	240	TRP	0	-0.049	-0.018	23.586	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.884	-0.944	24.450	-0.201	-0.201	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.051	-0.031	21.035	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.892	-0.945	25.154	-0.163	-0.163	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.043	-0.066	21.738	-0.033	-0.033	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.869	-0.918	24.211	-0.149	-0.149	0.000	0.000	0.000	0.000
246	A	246	MET	0	0.039	0.018	25.581	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.831	0.902	27.918	0.120	0.120	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.007	-0.007	24.344	0.009	0.009	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.001	0.002	23.079	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	TRP	0	-0.071	-0.026	15.851	-0.031	-0.031	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.009	0.000	21.328	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	252	HIS	1	0.878	0.951	18.335	0.380	0.380	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.893	0.933	23.168	0.186	0.186	0.000	0.000	0.000	0.000
254	A	254	THR	0	0.018	0.023	26.298	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	ILE	0	-0.006	-0.006	27.825	0.012	0.012	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.846	-0.916	29.967	-0.175	-0.175	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.049	-0.016	31.773	0.010	0.010	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.021	-0.001	31.802	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.018	-0.007	30.417	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	260	SER	0	0.030	-0.016	24.584	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	261	CYS	0	-0.076	-0.028	24.884	0.010	0.010	0.000	0.000	0.000	0.000
262	A	262	GLN	0	0.046	0.024	17.877	-0.052	-0.052	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.009	-0.008	20.623	0.029	0.029	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.771	-0.889	12.981	-1.157	-1.157	0.000	0.000	0.000	0.000
265	A	265	HIS	1	0.745	0.883	16.045	0.702	0.702	0.000	0.000	0.000	0.000
266	A	266	GLN	0	0.110	0.050	11.264	-0.254	-0.254	0.000	0.000	0.000	0.000
267	A	267	PHE	0	-0.018	-0.008	12.947	0.172	0.172	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.014	0.016	12.572	-0.206	-0.206	0.000	0.000	0.000	0.000
269	A	269	ILE	0	-0.005	0.001	13.283	0.113	0.113	0.000	0.000	0.000	0.000
270	A	270	THR	0	-0.016	-0.028	15.169	0.070	0.070	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.851	0.890	17.856	0.239	0.239	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.932	-0.942	20.701	-0.339	-0.339	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.019	0.006	21.170	0.021	0.021	0.000	0.000	0.000	0.000
274	A	274	PRO	0	-0.048	0.003	18.000	-0.035	-0.035	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.047	0.012	17.714	0.044	0.044	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.040	-0.046	17.159	-0.098	-0.098	0.000	0.000	0.000	0.000
277	A	277	LEU	0	0.010	0.002	12.721	0.024	0.024	0.000	0.000	0.000	0.000
278	A	278	THR	0	0.038	0.029	15.283	0.020	0.020	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.039	-0.029	18.102	0.039	0.039	0.000	0.000	0.000	0.000
280	A	280	GLN	0	0.063	0.030	21.717	0.044	0.044	0.000	0.000	0.000	0.000
281	A	281	GLY	0	-0.038	-0.033	24.701	0.034	0.034	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.889	-0.903	26.499	-0.260	-0.260	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.719	-0.804	23.268	-0.472	-0.472	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.015	0.008	26.589	0.019	0.019	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.069	-0.039	28.434	0.017	0.017	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.067	-0.056	23.462	-0.018	-0.018	0.000	0.000	0.000	0.000

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