FMO DATABASE

FMODB ID: 6GNNZ

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	OptAll
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	-4099553.969493
FMO2-HF: Nuclear repulsion	3985423.224796
FMO2-HF: Total energy	-114130.744697
FMO2-MP2: Total energy	-114453.430116

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.
-23.98	-17.394	13.918	-9.404	-11.1	-0.066

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 : 0.035 / q_NPA : 0.016

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	-0.032	-0.030	2.467	-2.227	1.738	1.146	-2.026	-3.085	0.000
4	A	4	LEU	0	-0.055	-0.031	4.337	-0.518	-0.454	-0.001	-0.018	-0.045	0.000
5	A	5	LYS	1	0.832	0.911	3.359	3.946	4.313	0.003	-0.056	-0.314	0.000
6	A	6	SER	0	-0.024	-0.020	7.508	0.107	0.107	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.032	0.002	10.598	-0.201	-0.201	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.960	0.963	13.362	-0.145	-0.145	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.819	-0.889	6.077	-0.076	-0.076	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.045	0.021	9.795	-0.174	-0.174	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.860	-0.911	12.096	-0.284	-0.284	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.005	-0.001	12.291	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.034	-0.010	6.214	0.081	0.081	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.897	-0.939	12.371	-0.493	-0.493	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.797	0.890	15.687	0.312	0.312	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.018	-0.008	13.823	0.041	0.041	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.020	0.007	15.667	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.927	-0.958	16.557	-0.292	-0.292	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.008	-0.001	18.854	0.032	0.032	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.003	0.000	15.878	0.035	0.035	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.002	0.003	19.468	0.024	0.024	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.014	0.007	21.623	0.040	0.040	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.045	-0.021	22.172	0.033	0.033	0.000	0.000	0.000	0.000
24	A	24	HIS	1	0.870	0.913	19.159	0.505	0.505	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.014	0.017	24.165	0.019	0.019	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.015	0.004	27.364	0.018	0.018	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.018	-0.023	24.225	0.017	0.017	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.842	0.921	26.061	0.308	0.308	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.856	-0.906	30.450	-0.163	-0.163	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.018	0.002	29.707	0.012	0.012	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.020	0.004	27.449	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.828	0.893	32.074	0.168	0.168	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.020	-0.011	35.881	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.055	-0.023	38.077	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.011	0.005	33.999	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.760	-0.864	33.835	-0.170	-0.170	0.000	0.000	0.000	0.000
37	A	37	MET	0	0.025	0.014	28.670	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.106	-0.064	28.240	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.894	-0.957	29.674	-0.172	-0.172	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.010	-0.003	25.208	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.700	-0.825	23.611	-0.328	-0.328	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.849	-0.925	26.193	-0.186	-0.186	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.039	-0.014	26.252	0.013	0.013	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.025	0.012	21.742	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.773	0.842	24.335	0.232	0.232	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.740	0.833	25.928	0.191	0.191	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.835	0.864	25.236	0.274	0.274	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.016	0.005	20.715	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.844	0.946	23.239	0.194	0.194	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.871	-0.892	26.048	-0.153	-0.153	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.803	-0.869	23.583	-0.236	-0.236	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.087	-0.060	21.000	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.080	0.035	17.102	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.018	0.011	15.655	0.021	0.021	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.035	0.011	16.590	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.009	-0.019	11.280	0.047	0.047	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.057	0.033	14.715	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.032	-0.004	15.927	0.041	0.041	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.004	-0.001	18.304	0.013	0.013	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.008	0.023	12.201	0.036	0.036	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.843	-0.933	15.071	-0.191	-0.191	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.032	0.004	15.777	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.064	-0.022	18.435	0.029	0.029	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.049	-0.015	21.350	0.027	0.027	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.036	-0.021	22.356	0.016	0.016	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.788	-0.881	19.197	-0.221	-0.221	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.053	-0.042	17.572	0.021	0.021	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.008	-0.008	19.445	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.070	-0.037	20.856	0.026	0.026	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.013	-0.039	19.503	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.023	-0.014	19.205	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.070	0.005	17.684	0.026	0.026	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.053	-0.017	20.950	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.011	0.007	22.104	0.018	0.018	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.012	-0.007	24.440	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.007	-0.011	28.154	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.735	-0.856	28.536	-0.227	-0.227	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.846	-0.889	25.395	-0.252	-0.252	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.022	0.008	21.255	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.026	-0.007	18.108	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.017	-0.009	14.631	0.104	0.104	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.026	0.022	19.568	0.030	0.030	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.022	0.001	21.945	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.003	0.020	23.420	0.015	0.015	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.806	0.856	26.433	0.248	0.248	0.000	0.000	0.000	0.000
86	A	86	HIS	1	0.837	0.891	30.020	0.157	0.157	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.033	-0.025	32.577	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.027	0.006	34.261	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.005	0.016	31.469	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.808	0.883	35.591	0.173	0.173	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.844	-0.933	36.771	-0.161	-0.161	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.026	0.017	36.822	0.007	0.007	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.780	-0.848	32.729	-0.189	-0.189	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.015	0.004	28.179	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.000	-0.005	25.868	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.783	0.898	22.330	0.302	0.302	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.006	0.003	21.615	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.704	-0.874	15.594	-0.746	-0.746	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.046	-0.030	16.454	0.086	0.086	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.026	0.032	11.265	-0.080	-0.080	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.046	-0.015	14.364	0.103	0.103	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.038	0.011	13.425	-0.111	-0.111	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.029	-0.010	14.057	0.099	0.099	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.004	0.009	15.277	-0.042	-0.042	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.018	-0.011	15.970	0.027	0.027	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.021	-0.010	18.788	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.875	0.908	21.264	0.124	0.124	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.047	-0.022	23.804	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.848	-0.915	24.605	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.034	-0.019	21.615	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.088	-0.042	20.686	0.018	0.018	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.026	0.015	17.329	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.091	0.058	19.875	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.912	0.952	21.511	0.081	0.081	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.035	0.030	20.147	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.037	0.008	23.886	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.005	-0.011	27.400	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.004	0.001	23.753	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.051	0.019	26.138	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.003	0.005	23.742	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.773	-0.835	24.959	-0.204	-0.204	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.019	-0.011	24.393	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	MET	0	0.054	0.026	22.624	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.790	0.878	20.259	0.198	0.198	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.826	0.911	16.323	0.192	0.192	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.038	-0.023	15.679	0.012	0.012	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.048	-0.026	14.302	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.002	0.016	11.833	-0.126	-0.126	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.013	-0.013	9.543	0.121	0.121	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.001	0.007	6.409	0.042	0.042	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.002	0.010	8.368	0.174	0.174	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.064	-0.029	10.893	0.018	0.018	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.003	0.002	9.705	-0.104	-0.104	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.013	-0.011	7.855	0.131	0.131	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.011	-0.008	11.085	-0.109	-0.109	0.000	0.000	0.000	0.000
136	A	136	ASH	0	0.024	0.018	10.727	0.107	0.107	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.031	-0.005	12.551	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	138	CYS	0	-0.066	-0.001	15.667	0.122	0.122	0.000	0.000	0.000	0.000
139	A	139	TRP	0	-0.034	-0.022	18.048	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.027	0.023	21.597	0.019	0.019	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.048	-0.035	24.111	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.021	0.012	28.378	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.030	-0.005	31.780	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.006	0.005	34.185	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.071	-0.044	36.777	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.021	-0.004	34.298	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.018	-0.006	36.617	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.903	-0.963	36.489	-0.155	-0.155	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.848	-0.905	34.498	-0.184	-0.184	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.041	0.016	31.606	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.774	0.867	31.757	0.208	0.208	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.011	-0.015	32.166	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.019	0.030	27.781	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.055	-0.016	27.574	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.793	-0.881	27.100	-0.266	-0.266	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.012	-0.008	27.735	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.001	-0.010	22.573	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.873	0.943	23.144	0.265	0.265	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.832	-0.906	23.637	-0.320	-0.320	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.012	0.018	23.225	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.040	-0.002	18.298	-0.041	-0.041	0.000	0.000	0.000	0.000
162	A	162	TYR	0	0.001	-0.034	19.969	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.828	0.897	22.346	0.295	0.295	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.048	0.022	19.240	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.040	-0.028	16.522	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.865	-0.915	18.978	-0.302	-0.302	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.031	-0.014	19.971	0.048	0.048	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.052	-0.016	15.770	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.031	0.019	17.449	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.062	0.022	16.434	0.011	0.011	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.107	-0.067	18.599	0.064	0.064	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.007	0.026	19.262	0.047	0.047	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.842	0.895	16.306	0.227	0.227	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.034	0.019	10.548	0.033	0.033	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.011	0.006	14.911	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.775	-0.896	17.817	-0.303	-0.303	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.012	0.015	15.014	0.013	0.013	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.042	0.028	17.559	0.015	0.015	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.084	-0.045	18.390	0.036	0.036	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.049	0.022	21.816	0.026	0.026	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.039	0.000	17.407	0.015	0.015	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.024	0.012	21.781	0.023	0.023	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.979	-0.977	23.524	-0.224	-0.224	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.008	-0.009	25.674	0.027	0.027	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.016	0.004	25.415	0.019	0.019	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.759	-0.879	26.664	-0.252	-0.252	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.079	-0.053	28.708	0.025	0.025	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.758	0.878	30.422	0.246	0.246	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.016	-0.001	32.194	0.007	0.007	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.035	-0.005	27.940	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.063	0.046	27.398	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.058	-0.033	21.981	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.001	-0.001	20.105	0.012	0.012	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.757	0.856	19.403	0.267	0.267	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.865	-0.930	18.575	-0.329	-0.329	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.072	-0.037	15.843	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.102	0.050	11.179	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.007	-0.018	10.764	-0.188	-0.188	0.000	0.000	0.000	0.000
199	A	199	HIS	0	-0.079	-0.054	9.458	-0.091	-0.091	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.036	0.027	6.201	0.024	0.024	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.020	-0.002	6.282	-0.319	-0.319	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.044	0.037	7.976	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.059	-0.033	8.744	0.108	0.108	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.030	0.001	12.087	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.005	0.035	6.307	0.141	0.141	0.000	0.000	0.000	0.000
206	A	206	HIS	0	-0.030	-0.056	6.292	0.347	0.347	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.887	-0.938	2.590	-6.443	-3.766	2.328	-2.224	-2.780	-0.014
208	A	208	GLU	-1	-0.812	-0.887	1.880	-17.477	-18.733	10.337	-5.024	-4.057	-0.054
209	A	209	PRO	0	-0.050	-0.022	2.868	1.225	1.911	0.106	-0.050	-0.743	0.002
210	A	210	MET	0	0.039	0.031	5.076	0.584	0.667	-0.001	-0.006	-0.076	0.000
211	A	211	VAL	0	-0.078	-0.035	8.549	0.135	0.135	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.002	0.014	11.851	0.035	0.035	0.000	0.000	0.000	0.000
213	A	213	ASN	0	0.035	-0.007	14.523	0.017	0.017	0.000	0.000	0.000	0.000
214	A	214	TYR	0	0.007	-0.006	17.332	0.059	0.059	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.003	-0.001	18.173	-0.048	-0.048	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.026	-0.014	19.986	0.039	0.039	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.114	0.059	20.571	-0.023	-0.023	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.014	-0.025	20.054	0.036	0.036	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.824	0.908	18.485	0.195	0.195	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.071	0.031	14.360	-0.048	-0.048	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.020	0.015	8.932	0.125	0.125	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.790	0.895	13.167	0.177	0.177	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.034	0.033	12.846	0.013	0.013	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.918	0.939	11.151	0.059	0.059	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.752	-0.867	12.526	-0.308	-0.308	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.014	-0.002	11.443	0.110	0.110	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.044	0.000	8.368	0.092	0.092	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.006	0.005	6.399	0.341	0.341	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.027	-0.010	6.940	-0.730	-0.730	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.015	-0.018	8.464	0.258	0.258	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.005	-0.003	10.806	-0.024	-0.024	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.867	-0.939	12.933	-0.847	-0.847	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.007	-0.012	15.745	0.042	0.042	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.028	0.012	16.059	0.066	0.066	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.033	-0.010	20.580	0.013	0.013	0.000	0.000	0.000	0.000
236	A	236	ASN	0	0.044	0.013	24.250	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.051	-0.043	27.393	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.004	0.001	30.297	0.016	0.016	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.885	-0.920	29.784	-0.189	-0.189	0.000	0.000	0.000	0.000
240	A	240	TRP	0	-0.058	-0.026	23.587	-0.024	-0.024	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.858	-0.935	24.425	-0.234	-0.234	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.061	-0.035	21.095	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.870	-0.919	25.114	-0.184	-0.184	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.042	-0.065	21.620	-0.042	-0.042	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.846	-0.914	24.187	-0.166	-0.166	0.000	0.000	0.000	0.000
246	A	246	MET	0	0.027	0.008	25.882	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.814	0.889	28.343	0.145	0.145	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.001	-0.012	24.193	0.012	0.012	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.013	0.001	22.869	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	250	TRP	0	-0.062	-0.013	15.592	-0.038	-0.038	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.008	-0.003	20.780	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	252	HIS	1	0.878	0.953	18.362	0.408	0.408	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.818	0.885	22.961	0.203	0.203	0.000	0.000	0.000	0.000
254	A	254	THR	0	0.020	-0.002	26.274	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	ILE	0	0.001	0.013	28.045	0.014	0.014	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.828	-0.910	30.176	-0.189	-0.189	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.067	-0.024	31.809	0.010	0.010	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.010	0.006	32.033	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.019	-0.002	30.404	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	260	SER	0	0.032	-0.010	24.866	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	261	CYS	0	-0.103	-0.038	24.868	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	GLN	0	0.074	0.028	17.549	-0.061	-0.061	0.000	0.000	0.000	0.000
263	A	263	TYR	0	0.014	-0.004	19.920	0.037	0.037	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.783	-0.871	12.285	-1.171	-1.171	0.000	0.000	0.000	0.000
265	A	265	HIS	1	0.768	0.872	15.602	0.677	0.677	0.000	0.000	0.000	0.000
266	A	266	GLN	0	0.096	0.059	10.290	-0.258	-0.258	0.000	0.000	0.000	0.000
267	A	267	PHE	0	-0.037	-0.023	11.820	0.190	0.190	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.001	0.006	11.501	-0.239	-0.239	0.000	0.000	0.000	0.000
269	A	269	ILE	0	-0.019	-0.002	12.225	0.130	0.130	0.000	0.000	0.000	0.000
270	A	270	THR	0	-0.013	-0.040	14.497	0.056	0.056	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.816	0.865	17.504	0.169	0.169	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.925	-0.930	20.550	-0.292	-0.292	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.011	0.002	20.402	0.017	0.017	0.000	0.000	0.000	0.000
274	A	274	PRO	0	-0.023	0.010	17.000	-0.036	-0.036	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.025	0.006	16.240	0.040	0.040	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.017	-0.028	15.807	-0.105	-0.105	0.000	0.000	0.000	0.000
277	A	277	LEU	0	0.000	0.004	11.655	0.035	0.035	0.000	0.000	0.000	0.000
278	A	278	THR	0	0.012	-0.007	14.584	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.034	-0.021	17.384	0.034	0.034	0.000	0.000	0.000	0.000
280	A	280	GLN	0	0.059	0.034	20.898	0.042	0.042	0.000	0.000	0.000	0.000
281	A	281	GLY	0	-0.020	-0.020	23.887	0.029	0.029	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.866	-0.896	25.683	-0.236	-0.236	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.708	-0.791	22.502	-0.446	-0.446	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.019	0.019	25.722	0.023	0.023	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.053	-0.044	27.629	0.007	0.007	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.112	-0.085	22.585	-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)