FMO DATABASE

FMODB ID: M9MLZ

Calculation Name: 1LEH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LEH

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SIB4

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:

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	364
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5509244.429605
FMO2-HF: Nuclear repulsion	5371505.077167
FMO2-HF: Total energy	-137739.352438
FMO2-MP2: Total energy	-138139.309986

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.
-37.232	-24.63	10.433	-7.632	-15.401	-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 : -0.002 / 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	ILE	0	0.068	0.020	3.282	-0.703	2.516	1.179	-1.457	-2.942	0.006
4	A	4	PHE	0	0.030	0.009	4.170	-1.378	-1.618	0.006	0.497	-0.263	0.000
5	A	5	LYS	1	0.874	0.928	6.490	-2.474	-2.474	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.091	-0.059	2.486	-1.989	-1.055	1.631	-0.488	-2.076	-0.001
7	A	7	MET	0	-0.049	-0.042	5.180	-0.967	-0.899	-0.001	-0.003	-0.063	0.000
8	A	8	GLU	-1	-0.909	-0.941	7.327	0.572	0.572	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.856	0.947	7.648	-0.067	-0.067	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.079	-0.061	7.227	-0.267	-0.267	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.900	-0.940	10.536	0.349	0.349	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.112	-0.075	7.140	-0.105	-0.105	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.747	-0.814	10.627	0.323	0.323	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.012	-0.020	12.055	0.013	0.013	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.005	0.005	5.995	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.022	-0.022	10.086	0.058	0.058	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.042	0.030	6.593	-0.113	-0.113	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.059	-0.016	12.775	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.027	-0.013	15.785	-0.095	-0.095	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.822	-0.890	17.567	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.998	-0.993	21.141	-0.084	-0.084	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.022	-0.004	21.975	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.003	-0.023	23.652	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.011	0.011	21.168	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.059	-0.009	18.526	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.927	0.946	14.185	0.277	0.277	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.007	-0.001	14.026	-0.071	-0.071	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.003	0.007	8.188	0.103	0.103	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.006	0.003	11.641	-0.098	-0.098	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.012	0.001	8.678	0.162	0.162	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.011	-0.015	10.508	-0.118	-0.118	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.007	0.005	10.538	0.017	0.017	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.783	-0.879	12.029	0.163	0.163	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.082	-0.069	15.657	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.024	-0.028	19.029	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.090	-0.052	21.257	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.030	-0.010	22.063	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.004	0.007	21.270	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.021	0.034	16.679	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.033	-0.007	18.774	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.010	-0.012	16.730	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.023	0.000	17.749	0.016	0.016	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.016	0.005	16.552	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.833	0.926	12.276	0.782	0.782	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.044	-0.007	15.580	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	TRP	0	-0.034	-0.031	14.481	0.042	0.042	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.063	0.063	15.319	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.031	-0.050	9.955	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.046	-0.022	10.921	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.067	0.033	7.417	0.137	0.137	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.906	-0.953	6.817	-1.061	-1.061	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.880	-0.954	2.161	-20.061	-14.537	5.831	-4.852	-6.504	-0.060
53	A	53	GLU	-1	-0.895	-0.962	4.095	-4.131	-3.899	0.000	-0.062	-0.169	0.000
54	A	54	ALA	0	-0.030	-0.003	6.519	0.257	0.257	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.023	-0.017	3.342	-0.240	0.438	0.112	-0.125	-0.665	0.001
56	A	56	GLU	-1	-0.819	-0.893	2.678	-7.823	-6.125	1.153	-1.027	-1.824	-0.011
57	A	57	ASP	-1	-0.745	-0.860	3.650	-0.386	-0.296	0.010	0.027	-0.127	0.000
58	A	58	ALA	0	-0.020	-0.002	7.196	0.308	0.308	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.022	0.016	2.546	-0.202	0.197	0.512	-0.142	-0.768	-0.001
60	A	60	ARG	1	0.889	0.962	6.358	1.816	1.816	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.036	-0.035	7.854	0.254	0.254	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.013	0.006	9.916	0.107	0.107	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.968	0.985	10.002	0.293	0.293	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.003	0.001	11.624	0.048	0.048	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.051	-0.021	13.983	0.036	0.036	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.001	-0.004	14.307	0.024	0.024	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.073	-0.064	14.759	0.021	0.021	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.855	0.924	17.994	0.264	0.264	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.015	-0.018	19.467	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.005	0.009	20.747	0.014	0.014	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.010	0.002	22.211	0.012	0.012	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.016	-0.005	23.907	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.042	-0.022	25.832	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.044	-0.016	24.052	0.011	0.011	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.047	-0.025	25.234	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.003	-0.006	21.817	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.066	0.033	18.832	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.003	-0.007	15.318	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.020	-0.016	13.416	0.058	0.058	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.778	0.890	11.745	0.342	0.342	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.021	0.024	12.497	0.063	0.063	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.023	0.001	10.086	-0.047	-0.047	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.001	-0.007	12.734	0.055	0.055	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.017	-0.027	10.704	-0.069	-0.069	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.019	0.001	14.666	0.054	0.054	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.825	-0.935	17.992	-0.388	-0.388	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.054	-0.013	19.556	0.042	0.042	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.075	-0.055	22.208	0.032	0.032	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.070	-0.044	24.200	0.024	0.024	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.856	-0.924	21.009	-0.318	-0.318	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.736	0.878	23.019	0.244	0.244	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.024	0.011	24.859	0.019	0.019	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.840	-0.919	26.480	-0.077	-0.077	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.837	-0.941	27.458	-0.104	-0.104	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.001	0.010	20.251	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.015	-0.025	21.300	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.800	0.888	24.506	0.065	0.065	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.014	0.001	23.196	0.015	0.015	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.001	-0.003	18.158	0.020	0.020	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.050	0.015	21.717	0.017	0.017	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.878	0.932	24.366	0.012	0.012	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.019	-0.012	19.619	0.023	0.023	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.000	0.002	19.651	0.025	0.025	0.000	0.000	0.000	0.000
104	A	104	GLN	0	0.058	0.054	21.607	0.015	0.015	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.048	-0.022	23.271	0.010	0.010	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.054	-0.026	17.309	0.026	0.026	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.049	-0.021	21.440	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.051	0.027	23.790	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.745	0.844	16.386	-0.233	-0.233	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.009	-0.003	16.506	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.008	0.003	19.608	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.009	0.001	19.041	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.028	-0.005	20.888	0.014	0.014	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.880	-0.934	21.220	-0.185	-0.185	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.824	-0.915	17.842	-0.373	-0.373	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.029	-0.021	17.824	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.042	0.029	18.699	-0.032	-0.032	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.045	-0.025	20.056	0.021	0.021	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.023	-0.031	22.742	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.050	0.014	26.289	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.854	-0.921	28.802	-0.123	-0.123	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.759	-0.854	24.562	-0.186	-0.186	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.051	-0.017	22.062	0.015	0.015	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.884	-0.939	26.689	-0.072	-0.072	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.051	-0.017	27.582	0.012	0.012	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.018	-0.017	22.387	0.012	0.012	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.090	-0.052	26.486	0.014	0.014	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.058	-0.016	29.235	0.013	0.013	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.865	-0.906	27.351	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.054	-0.039	24.784	0.013	0.013	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.830	-0.915	28.203	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.092	-0.045	23.952	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.015	0.004	23.799	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.062	-0.038	24.452	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.024	-0.017	26.602	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.056	0.037	28.704	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.080	-0.043	31.141	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.099	0.035	34.207	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.033	-0.010	37.218	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.020	-0.003	29.783	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.015	0.025	34.950	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.073	-0.034	35.904	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.071	-0.035	38.640	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.088	0.018	34.504	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.014	0.021	33.509	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.086	0.024	29.346	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.009	-0.020	31.530	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.024	0.004	32.950	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.002	0.017	31.878	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.002	-0.003	28.420	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.008	0.002	30.934	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.075	-0.076	33.683	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.059	0.015	31.624	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.011	0.005	29.779	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.038	-0.041	32.236	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.855	0.938	34.632	0.071	0.071	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.031	0.002	32.221	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.053	-0.025	33.238	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.787	0.894	35.333	0.071	0.071	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.028	0.020	34.572	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.002	0.000	33.842	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.004	0.010	35.719	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.866	0.913	39.231	0.057	0.057	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.842	-0.896	35.260	-0.064	-0.064	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.109	-0.052	37.737	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.027	-0.032	39.339	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.023	0.033	42.163	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.057	-0.037	43.691	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.836	-0.911	40.902	-0.063	-0.063	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.009	0.027	42.542	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.029	-0.036	39.624	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.953	-0.978	43.752	-0.058	-0.058	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.054	-0.025	47.364	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.054	-0.012	41.871	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.019	0.000	43.713	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.002	-0.022	37.948	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.007	-0.029	37.165	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.019	-0.020	35.145	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.027	-0.013	30.274	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.013	0.013	32.080	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.025	-0.041	33.119	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.039	0.026	32.390	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	ASN	0	0.035	0.009	32.823	0.014	0.014	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.021	-0.007	29.956	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.068	0.044	33.238	0.008	0.008	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.772	0.875	34.719	0.109	0.109	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.011	-0.007	36.445	0.007	0.007	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.006	0.009	33.967	0.007	0.007	0.000	0.000	0.000	0.000
189	A	189	CYS	0	-0.022	-0.016	37.417	0.004	0.004	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.875	0.940	40.142	0.091	0.091	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.868	0.946	38.628	0.088	0.088	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.034	0.011	38.427	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.009	0.010	42.410	0.006	0.006	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.045	-0.050	45.108	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.782	-0.864	43.346	-0.068	-0.068	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.005	0.022	46.420	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.014	0.010	43.695	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.869	0.907	45.364	0.081	0.081	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.012	-0.002	40.661	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.019	0.023	40.909	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.002	-0.019	38.821	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.035	-0.038	35.470	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.765	-0.887	34.148	-0.180	-0.180	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.016	0.004	32.114	0.006	0.006	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.012	-0.003	35.205	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.996	0.983	37.417	0.121	0.121	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.021	0.010	40.632	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.041	0.027	37.792	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.022	-0.001	39.349	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.022	-0.009	41.419	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.029	0.023	42.210	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.017	0.010	40.811	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.043	-0.024	42.962	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.049	-0.024	45.736	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.845	-0.902	44.836	-0.085	-0.085	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.817	-0.910	43.312	-0.087	-0.087	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.019	0.013	46.788	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.050	-0.017	43.454	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.839	-0.914	44.940	-0.086	-0.086	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.001	0.002	42.388	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.009	-0.006	40.180	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.008	0.012	39.840	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.084	0.015	34.424	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.012	-0.015	34.337	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.030	-0.010	36.077	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.032	-0.014	33.717	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.018	0.002	30.426	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.035	0.030	35.661	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.039	-0.025	39.129	0.008	0.008	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.017	0.016	40.709	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	CYS	0	-0.026	0.007	39.434	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.786	-0.875	41.057	-0.086	-0.086	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.000	-0.016	35.882	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.022	0.021	30.252	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.025	0.001	32.605	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.012	0.023	28.130	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	CYS	0	-0.065	-0.034	28.997	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.012	-0.004	28.227	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.004	0.012	23.819	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.060	0.030	21.858	0.022	0.022	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.053	-0.039	20.647	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.006	0.007	22.642	0.012	0.012	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.022	0.030	25.238	0.023	0.023	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.003	-0.040	24.774	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.752	-0.872	25.360	-0.233	-0.233	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.026	0.001	28.265	0.014	0.014	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.002	-0.031	28.941	0.014	0.014	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.007	0.019	27.073	0.011	0.011	0.000	0.000	0.000	0.000
249	A	249	PRO	0	-0.029	-0.010	31.248	0.011	0.011	0.000	0.000	0.000	0.000
250	A	250	GLN	0	-0.090	-0.055	33.889	0.013	0.013	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.058	-0.018	31.499	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.910	0.960	35.950	0.102	0.102	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.037	-0.001	36.053	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.908	0.957	36.897	0.084	0.084	0.000	0.000	0.000	0.000
255	A	255	VAL	0	0.003	0.004	34.596	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.027	-0.015	29.439	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.024	-0.010	30.593	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.026	0.012	29.458	0.007	0.007	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.029	-0.011	28.137	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.065	-0.008	25.171	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.811	-0.906	19.984	-0.289	-0.289	0.000	0.000	0.000	0.000
262	A	262	ASN	0	-0.050	-0.023	17.109	-0.042	-0.042	0.000	0.000	0.000	0.000
263	A	263	GLN	0	0.021	-0.011	20.191	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.035	-0.004	21.004	0.004	0.004	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.952	0.984	20.317	0.340	0.340	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.807	-0.912	18.474	-0.416	-0.416	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.072	0.030	17.142	0.040	0.040	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.811	0.912	20.080	0.327	0.327	0.000	0.000	0.000	0.000
269	A	269	HIS	0	-0.029	-0.021	22.676	0.013	0.013	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.062	0.020	23.294	0.017	0.017	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.913	0.950	22.414	0.184	0.184	0.000	0.000	0.000	0.000
272	A	272	TYR	0	-0.033	-0.012	26.296	0.015	0.015	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.048	0.012	26.991	0.012	0.012	0.000	0.000	0.000	0.000
274	A	274	HIS	0	0.006	0.008	28.705	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.939	-0.974	30.257	-0.083	-0.083	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.085	-0.033	32.199	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.013	0.025	33.589	0.007	0.007	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.056	-0.024	32.551	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	VAL	0	0.020	0.008	32.267	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	280	TYR	0	-0.012	-0.004	23.948	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.033	0.010	29.050	0.006	0.006	0.000	0.000	0.000	0.000
282	A	282	PRO	0	-0.020	-0.017	23.625	-0.012	-0.012	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.761	-0.887	21.437	-0.279	-0.279	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.071	-0.067	19.663	0.019	0.019	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.002	0.002	22.172	0.013	0.013	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.011	0.002	24.951	0.011	0.011	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.046	-0.018	22.931	0.017	0.017	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.032	0.013	24.692	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.010	-0.005	25.692	0.008	0.008	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.006	0.003	26.686	0.010	0.010	0.000	0.000	0.000	0.000
291	A	291	VAL	0	0.041	0.017	21.882	0.005	0.005	0.000	0.000	0.000	0.000
292	A	292	ILE	0	0.008	0.001	24.969	0.015	0.015	0.000	0.000	0.000	0.000
293	A	293	ASN	0	0.016	0.016	27.830	0.019	0.019	0.000	0.000	0.000	0.000
294	A	294	VAL	0	0.030	0.016	24.726	0.008	0.008	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.048	0.032	25.966	0.010	0.010	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.769	-0.849	27.648	-0.038	-0.038	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.716	-0.843	30.035	-0.065	-0.065	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.001	0.014	25.876	0.006	0.006	0.000	0.000	0.000	0.000
299	A	299	TYR	0	-0.093	-0.061	29.746	0.011	0.011	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.025	0.029	33.787	0.004	0.004	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.065	-0.043	33.037	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	ASN	0	0.030	0.012	35.695	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.918	0.982	35.711	0.084	0.084	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.016	-0.007	37.654	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.788	0.855	35.333	0.041	0.041	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.041	0.021	33.295	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	MET	0	-0.027	-0.009	34.233	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.995	0.998	36.107	0.034	0.034	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.781	0.891	31.281	0.047	0.047	0.000	0.000	0.000	0.000
310	A	310	VAL	0	-0.003	0.002	30.876	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.822	-0.879	32.759	-0.068	-0.068	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.014	0.016	33.152	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	ILE	0	-0.027	-0.018	29.136	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	TYR	0	-0.049	-0.028	31.469	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.811	-0.921	33.933	-0.052	-0.052	0.000	0.000	0.000	0.000
316	A	316	SER	0	-0.083	-0.038	28.447	0.008	0.008	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.002	0.002	28.430	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.797	-0.867	30.971	-0.054	-0.054	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.828	0.888	30.820	0.055	0.055	0.000	0.000	0.000	0.000
320	A	320	ILE	0	-0.001	0.002	26.231	0.003	0.003	0.000	0.000	0.000	0.000
321	A	321	PHE	0	0.022	0.006	29.603	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	ALA	0	-0.022	-0.012	32.443	0.003	0.003	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.005	-0.008	27.256	0.006	0.006	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.034	-0.021	29.607	0.003	0.003	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.817	0.887	30.565	0.063	0.063	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.697	0.815	27.859	0.025	0.025	0.000	0.000	0.000	0.000
327	A	327	ASP	-1	-0.785	-0.849	28.024	-0.021	-0.021	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.009	0.014	30.156	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	VAL	0	-0.075	-0.030	26.057	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	330	PRO	0	0.032	0.029	24.773	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	SER	0	0.062	0.016	25.954	0.002	0.002	0.000	0.000	0.000	0.000
332	A	332	TYR	0	0.002	-0.012	19.800	0.005	0.005	0.000	0.000	0.000	0.000
333	A	333	VAL	0	-0.008	0.003	21.440	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.019	0.004	22.721	0.010	0.010	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.031	-0.003	22.426	0.012	0.012	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.809	-0.887	17.403	-0.194	-0.194	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.913	0.952	20.687	0.065	0.065	0.000	0.000	0.000	0.000
338	A	338	MET	0	-0.016	0.004	23.167	0.019	0.019	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.013	0.000	20.612	0.014	0.014	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.809	-0.876	18.013	-0.026	-0.026	0.000	0.000	0.000	0.000
341	A	341	GLU	-1	-0.835	-0.899	21.489	0.011	0.011	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.785	0.897	24.755	0.038	0.038	0.000	0.000	0.000	0.000
343	A	343	ILE	0	0.061	0.026	19.116	0.008	0.008	0.000	0.000	0.000	0.000
344	A	344	ALA	0	-0.001	0.003	23.396	0.015	0.015	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.826	0.890	24.858	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	VAL	0	-0.007	-0.007	26.711	0.003	0.003	0.000	0.000	0.000	0.000
347	A	347	ALA	0	0.049	0.023	24.872	0.003	0.003	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.905	0.960	26.411	-0.069	-0.069	0.000	0.000	0.000	0.000
349	A	349	ALA	0	-0.030	-0.008	29.595	0.002	0.002	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.881	0.943	28.345	-0.056	-0.056	0.000	0.000	0.000	0.000
351	A	351	SER	0	-0.006	0.000	30.413	0.004	0.004	0.000	0.000	0.000	0.000
352	A	352	GLN	0	-0.042	-0.005	31.601	0.006	0.006	0.000	0.000	0.000	0.000
353	A	353	PHE	0	0.026	0.000	34.247	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.024	-0.019	34.896	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	355	GLN	0	-0.058	-0.024	35.387	0.007	0.007	0.000	0.000	0.000	0.000
356	A	356	ASP	-1	-0.871	-0.936	36.127	0.045	0.045	0.000	0.000	0.000	0.000
357	A	357	GLN	0	0.002	0.028	29.956	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	358	ARG	1	1.011	1.003	33.814	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	359	ASN	0	-0.019	-0.040	28.533	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	360	ILE	0	-0.006	-0.014	26.245	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	361	LEU	0	0.038	0.040	25.889	-0.008	-0.008	0.000	0.000	0.000	0.000
362	A	362	ASN	0	-0.086	-0.047	29.670	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	363	GLY	0	-0.001	0.002	32.995	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.921	0.987	29.182	0.037	0.037	0.000	0.000	0.000	0.000

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