FMO DATABASE

FMODB ID: 9MY52

Calculation Name: 2HOW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HOW

Chain ID: A

ChEMBL ID:

UniProt ID: O58691

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	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	356
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5686289.257402
FMO2-HF: Nuclear repulsion	5546593.047789
FMO2-HF: Total energy	-139696.209613
FMO2-MP2: Total energy	-140108.237081

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.
-31.819	-35.213	23.438	-9.357	-10.686	-0.022

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 : 0.023 / q_NPA : 0.005

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	LEU	0	0.054	0.039	3.363	-1.229	0.471	-0.006	-0.735	-0.959	0.001
4	A	4	GLU	-1	-0.813	-0.911	1.982	-19.245	-18.730	8.552	-4.531	-4.535	-0.056
5	A	5	LYS	1	0.879	0.929	2.349	-15.635	-21.348	14.893	-4.085	-5.095	0.033
6	A	6	PHE	0	0.040	0.010	5.120	0.726	0.830	-0.001	-0.006	-0.097	0.000
7	A	7	ILE	0	-0.006	0.015	6.894	0.338	0.338	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.042	-0.026	7.658	0.226	0.226	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.029	-0.018	9.168	0.195	0.195	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.008	0.000	11.060	0.105	0.105	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.061	0.037	13.168	0.083	0.083	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.905	-0.924	12.591	0.652	0.652	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.690	0.797	14.016	-0.364	-0.364	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.040	-0.003	17.080	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.066	-0.044	16.859	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.783	-0.890	17.126	-0.254	-0.254	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.041	0.006	15.741	-0.085	-0.085	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.062	-0.020	13.947	0.086	0.086	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.018	-0.006	15.910	-0.064	-0.064	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.002	-0.006	11.915	0.075	0.075	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.059	0.034	15.703	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.038	-0.035	16.745	0.019	0.019	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.083	0.046	16.364	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.031	-0.034	15.335	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.001	-0.013	13.107	0.182	0.182	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.007	0.020	11.348	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.043	-0.010	10.682	-0.054	-0.054	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.010	-0.015	8.240	0.156	0.156	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.005	-0.014	6.727	0.491	0.491	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.036	-0.027	5.947	-0.344	-0.344	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.008	0.010	8.088	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.039	-0.010	10.637	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.909	0.923	13.234	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.027	0.000	16.679	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.013	-0.008	19.435	0.034	0.034	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.888	-0.927	22.951	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.007	0.016	21.362	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.013	0.005	24.833	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.809	-0.889	27.046	-0.051	-0.051	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.770	0.852	25.739	0.098	0.098	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.006	0.001	23.094	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.009	0.003	19.580	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.025	-0.032	17.561	0.037	0.037	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.012	0.016	9.827	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.001	-0.002	14.427	0.062	0.062	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.011	-0.003	10.527	-0.128	-0.128	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.035	0.018	13.348	0.115	0.115	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.013	-0.014	13.042	-0.166	-0.166	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.946	-0.976	12.864	-0.592	-0.592	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.028	-0.029	10.397	-0.097	-0.097	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.903	-0.938	10.237	-1.286	-1.286	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.042	-0.052	5.666	0.402	0.402	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.800	0.886	12.291	0.561	0.561	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.009	-0.021	13.402	0.073	0.073	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.012	0.019	15.245	0.028	0.028	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.010	-0.006	18.654	0.027	0.027	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.002	0.011	20.562	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.028	-0.025	22.921	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.031	-0.010	24.748	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.017	-0.031	20.459	0.014	0.014	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.918	-0.954	20.221	-0.292	-0.292	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.021	-0.024	19.591	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.014	0.000	17.745	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.018	-0.009	14.132	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.065	-0.035	14.133	-0.078	-0.078	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.022	-0.011	11.563	0.096	0.096	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.014	0.013	7.644	-0.118	-0.118	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.037	0.016	10.476	0.142	0.142	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.017	0.024	13.396	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.005	-0.008	16.369	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.040	0.029	18.453	0.022	0.022	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.048	-0.026	22.604	0.016	0.016	0.000	0.000	0.000	0.000
73	A	73	HIS	0	0.052	0.040	25.846	0.018	0.018	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.783	-0.865	29.016	-0.118	-0.118	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.007	0.002	31.582	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.820	-0.885	28.476	-0.212	-0.212	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.006	-0.005	30.559	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.038	0.023	25.534	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.045	0.011	25.574	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.050	-0.018	26.992	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.885	0.922	24.098	0.240	0.240	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.008	0.000	20.536	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.857	0.924	22.844	0.178	0.178	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.909	-0.953	24.526	-0.287	-0.287	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.007	0.009	18.267	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.018	-0.020	19.950	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.926	-0.961	21.555	-0.242	-0.242	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.856	-0.895	19.210	-0.531	-0.531	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.030	-0.004	15.289	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.011	0.001	18.688	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.019	-0.012	17.249	0.038	0.038	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.006	0.008	21.394	0.021	0.021	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.876	0.915	24.213	0.178	0.178	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.045	0.033	23.138	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.863	0.935	21.701	0.119	0.119	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.014	0.010	18.980	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.016	0.011	15.664	0.039	0.039	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.009	-0.015	18.298	-0.056	-0.056	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.782	-0.856	17.009	0.089	0.089	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.782	-0.860	18.814	0.105	0.105	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.062	-0.057	20.162	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.074	-0.017	19.932	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.777	0.847	22.889	0.070	0.070	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.064	0.014	26.480	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.830	-0.896	28.944	-0.077	-0.077	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.017	0.010	21.503	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.037	0.030	24.257	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.008	-0.020	26.546	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.057	-0.027	28.618	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.069	0.023	22.604	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	MET	0	-0.064	-0.023	26.370	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.850	0.938	29.168	0.098	0.098	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.046	-0.025	25.174	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.069	0.041	27.293	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.771	0.879	27.827	0.136	0.136	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.040	0.031	23.615	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.054	-0.021	25.400	0.018	0.018	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.036	0.013	23.238	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.000	-0.002	21.976	0.039	0.039	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.036	0.036	21.197	-0.032	-0.032	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.034	0.029	13.868	0.022	0.022	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.040	-0.066	16.822	0.045	0.045	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.102	-0.066	17.796	0.071	0.071	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.035	0.030	12.600	0.047	0.047	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.011	0.004	10.305	0.102	0.102	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.857	0.927	12.823	-0.207	-0.207	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.844	-0.900	12.507	0.673	0.673	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.040	-0.009	7.082	0.278	0.278	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.792	0.848	10.440	-0.304	-0.304	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.042	-0.007	12.458	-0.037	-0.037	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.071	-0.040	10.889	-0.105	-0.105	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.824	0.920	10.605	-0.545	-0.545	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.816	-0.895	7.432	2.348	2.348	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.893	0.911	9.647	-1.225	-1.225	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.788	-0.876	10.190	0.366	0.366	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.775	-0.861	9.942	1.479	1.479	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.010	-0.003	12.717	-0.158	-0.158	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.838	0.903	14.323	-0.618	-0.618	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.083	-0.027	14.417	-0.131	-0.131	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.006	0.018	16.691	-0.034	-0.034	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.820	-0.904	18.898	0.452	0.452	0.000	0.000	0.000	0.000
142	A	142	HIS	0	-0.058	-0.020	20.402	-0.066	-0.066	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.052	0.024	21.408	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.012	-0.032	22.956	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.773	0.862	24.808	-0.224	-0.224	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.034	-0.023	24.519	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.043	0.024	27.174	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.786	-0.888	28.995	0.235	0.235	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.910	0.955	27.875	-0.204	-0.204	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.000	0.010	31.334	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.020	0.012	33.616	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.846	-0.912	33.774	0.157	0.157	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.835	-0.898	36.481	0.091	0.091	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.001	0.007	36.269	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.069	-0.030	39.551	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.075	-0.038	41.399	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	TRP	0	-0.108	-0.065	38.176	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.843	-0.926	44.872	0.069	0.069	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.010	-0.018	43.563	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.067	-0.024	47.762	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.033	-0.004	51.420	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.024	0.012	45.093	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.805	0.910	46.980	-0.053	-0.053	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.675	-0.800	42.953	0.088	0.088	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.853	0.907	41.901	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.819	-0.892	41.797	0.057	0.057	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.018	-0.003	40.585	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.039	0.018	37.971	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.021	0.020	37.149	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.903	0.948	37.803	-0.072	-0.072	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.025	0.017	34.037	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.869	-0.920	33.063	0.095	0.095	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.030	-0.031	32.953	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.057	0.037	33.858	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.005	0.001	28.480	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.786	0.893	29.219	-0.072	-0.072	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.972	-0.956	30.547	0.078	0.078	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.039	-0.027	29.666	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.092	-0.062	25.096	0.024	0.024	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.793	-0.876	21.538	0.195	0.195	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.018	-0.008	24.435	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.004	0.003	26.041	0.020	0.020	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.089	-0.045	24.556	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.013	-0.009	25.610	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.923	-0.962	28.783	0.100	0.100	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.038	-0.018	32.389	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.031	0.021	34.112	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.034	-0.019	36.660	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.021	0.009	39.918	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.060	-0.045	42.273	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.039	0.002	45.621	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.792	-0.872	47.317	0.078	0.078	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.032	-0.034	44.731	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.037	-0.008	42.905	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.036	-0.010	42.877	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.009	-0.007	41.248	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.012	-0.013	37.081	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	HIS	0	-0.038	-0.010	35.247	0.013	0.013	0.000	0.000	0.000	0.000
199	A	199	HIS	0	-0.066	-0.042	38.050	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.896	-0.942	38.662	0.083	0.083	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.058	-0.013	38.599	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.075	0.034	41.624	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.870	-0.958	45.106	0.058	0.058	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.673	0.786	47.637	-0.081	-0.081	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.847	0.909	48.315	-0.052	-0.052	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.062	0.039	45.001	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.812	0.900	49.587	-0.072	-0.072	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.914	0.947	51.474	-0.071	-0.071	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.006	0.013	52.456	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.776	-0.849	48.212	0.079	0.079	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.010	0.006	44.469	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.001	-0.026	41.993	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.004	0.018	37.731	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.030	-0.022	37.275	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.782	-0.887	32.247	0.192	0.192	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.004	-0.020	30.534	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.100	0.047	27.156	0.017	0.017	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.015	0.007	25.886	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.870	0.926	19.321	-0.248	-0.248	0.000	0.000	0.000	0.000
220	A	220	TRP	0	0.014	-0.001	18.889	-0.049	-0.049	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.817	0.876	16.370	-0.157	-0.157	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.027	0.030	15.899	0.061	0.061	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.074	-0.075	11.046	-0.034	-0.034	0.000	0.000	0.000	0.000
224	A	224	CYS	0	-0.046	-0.018	17.631	-0.070	-0.070	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.035	-0.022	20.752	0.036	0.036	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.844	-0.923	23.667	0.231	0.231	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.042	-0.009	26.700	0.013	0.013	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.026	0.015	29.967	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.715	0.827	31.945	-0.201	-0.201	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.025	0.000	36.634	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.019	0.025	40.271	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.052	0.017	43.172	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.028	0.008	46.965	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.002	-0.016	49.264	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.918	-0.970	51.120	0.086	0.086	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.004	0.002	47.495	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.779	-0.864	52.107	0.080	0.080	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.817	-0.908	51.699	0.086	0.086	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.833	0.883	51.688	-0.077	-0.077	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.019	0.015	46.999	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.005	0.005	47.034	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.843	0.901	47.294	-0.086	-0.086	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.004	-0.002	44.507	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	TYR	0	-0.020	-0.041	39.793	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.823	-0.902	42.162	0.144	0.144	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.014	-0.004	42.579	0.007	0.007	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.021	-0.008	37.968	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.796	0.886	38.094	-0.133	-0.133	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.887	-0.942	37.876	0.169	0.169	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.037	-0.017	37.824	0.011	0.011	0.000	0.000	0.000	0.000
251	A	251	GLN	0	-0.001	-0.005	31.669	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.737	-0.846	33.215	0.268	0.268	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.056	-0.040	33.726	0.011	0.011	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.011	-0.004	31.309	0.010	0.010	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.009	-0.014	26.456	0.023	0.023	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.824	0.888	29.011	-0.232	-0.232	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.035	-0.001	30.468	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.029	0.000	24.077	0.020	0.020	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.872	0.925	24.759	-0.391	-0.391	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.814	-0.892	17.966	0.842	0.842	0.000	0.000	0.000	0.000
261	A	261	GLY	0	-0.020	-0.003	22.302	-0.032	-0.032	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.033	-0.002	23.723	-0.042	-0.042	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.818	0.911	24.675	-0.266	-0.266	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.037	0.016	24.534	-0.017	-0.017	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.821	0.893	26.445	-0.260	-0.260	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.852	-0.919	29.583	0.289	0.289	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.026	-0.013	27.093	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.772	-0.865	30.361	0.210	0.210	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.029	0.006	32.304	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	270	ARG	1	0.858	0.944	33.405	-0.237	-0.237	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.056	0.031	34.537	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.835	0.891	34.945	-0.201	-0.201	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.825	-0.883	38.290	0.160	0.160	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.004	0.006	39.151	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.041	0.018	38.648	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.060	-0.047	41.953	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.729	0.848	42.162	-0.167	-0.167	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.020	0.001	45.333	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.013	0.000	47.125	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	280	TYR	0	-0.005	-0.014	44.919	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.031	0.009	43.136	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.921	-0.939	42.870	0.103	0.103	0.000	0.000	0.000	0.000
283	A	283	TYR	0	-0.037	-0.039	44.096	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	PHE	0	0.008	0.010	34.813	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	ILE	0	0.001	0.003	39.181	0.007	0.007	0.000	0.000	0.000	0.000
286	A	286	HIS	0	0.005	0.016	33.624	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.800	0.872	27.720	-0.244	-0.244	0.000	0.000	0.000	0.000
288	A	288	THR	0	0.024	-0.002	31.023	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.018	0.021	27.990	0.003	0.003	0.000	0.000	0.000	0.000
290	A	290	HIS	1	0.816	0.920	24.065	-0.316	-0.316	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.069	0.043	20.813	0.015	0.015	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.015	-0.012	19.968	-0.049	-0.049	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.067	0.003	16.335	0.096	0.096	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.029	0.014	12.394	-0.049	-0.049	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.797	-0.861	16.736	0.221	0.221	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.052	0.022	20.063	0.043	0.043	0.000	0.000	0.000	0.000
297	A	297	HIS	0	0.009	0.001	22.802	0.023	0.023	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.786	-0.867	16.298	0.623	0.623	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.839	-0.894	18.264	0.400	0.400	0.000	0.000	0.000	0.000
300	A	300	PRO	0	-0.020	-0.021	18.621	0.057	0.057	0.000	0.000	0.000	0.000
301	A	301	TYR	0	0.031	-0.007	21.403	-0.026	-0.026	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.049	-0.009	24.297	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	GLY	0	0.062	0.022	27.593	-0.023	-0.023	0.000	0.000	0.000	0.000
304	A	304	PRO	0	0.017	0.010	30.650	0.014	0.014	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.814	-0.873	30.258	0.230	0.230	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.056	0.029	27.124	0.009	0.009	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.813	-0.911	26.062	0.279	0.279	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.007	0.011	20.293	0.010	0.010	0.000	0.000	0.000	0.000
309	A	309	ILE	0	-0.028	-0.012	21.426	-0.024	-0.024	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.017	0.002	20.342	0.072	0.072	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.828	0.870	15.844	-0.828	-0.828	0.000	0.000	0.000	0.000
312	A	312	ASN	0	0.017	-0.010	15.116	-0.103	-0.103	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.062	0.031	13.768	0.147	0.147	0.000	0.000	0.000	0.000
314	A	314	MET	0	-0.048	0.025	14.813	-0.034	-0.034	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.004	-0.019	16.799	-0.014	-0.014	0.000	0.000	0.000	0.000
316	A	316	PHE	0	-0.010	-0.013	19.023	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	317	THR	0	-0.018	-0.007	22.448	0.004	0.004	0.000	0.000	0.000	0.000
318	A	318	ILE	0	-0.074	-0.036	26.010	0.002	0.002	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.794	-0.898	29.207	0.240	0.240	0.000	0.000	0.000	0.000
320	A	320	PRO	0	0.001	0.006	32.109	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.041	0.002	35.300	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.077	-0.023	38.376	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	TYR	0	-0.039	-0.030	36.748	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.013	0.003	43.638	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	325	PRO	0	0.049	0.003	47.049	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	326	GLY	0	-0.032	-0.012	49.312	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.072	-0.022	49.913	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.033	0.013	47.029	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	GLY	0	0.012	-0.002	43.356	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	VAL	0	-0.022	-0.007	39.921	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.822	0.904	32.271	-0.184	-0.184	0.000	0.000	0.000	0.000
332	A	332	ILE	0	0.001	0.013	34.530	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	333	GLH	0	-0.034	-0.044	28.846	0.014	0.014	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.743	-0.809	28.295	0.245	0.245	0.000	0.000	0.000	0.000
335	A	335	ASP	-1	-0.680	-0.815	23.249	0.373	0.373	0.000	0.000	0.000	0.000
336	A	336	ILE	0	-0.066	-0.042	23.247	-0.014	-0.014	0.000	0.000	0.000	0.000
337	A	337	VAL	0	0.018	0.012	17.271	0.038	0.038	0.000	0.000	0.000	0.000
338	A	338	VAL	0	-0.026	-0.001	18.821	-0.065	-0.065	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.742	-0.867	16.591	0.869	0.869	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.961	-0.983	17.244	0.593	0.593	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.019	0.012	19.327	-0.064	-0.064	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.837	0.922	21.145	-0.483	-0.483	0.000	0.000	0.000	0.000
343	A	343	GLY	0	0.073	0.043	22.251	0.043	0.043	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.724	0.827	18.459	-0.568	-0.568	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.791	0.877	23.321	-0.238	-0.238	0.000	0.000	0.000	0.000
346	A	346	LEU	0	-0.025	-0.016	19.938	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	THR	0	0.014	0.008	24.217	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.814	0.867	24.189	-0.333	-0.333	0.000	0.000	0.000	0.000
349	A	349	ALA	0	-0.006	0.011	30.349	-0.012	-0.012	0.000	0.000	0.000	0.000
350	A	350	GLU	-1	-0.819	-0.887	33.459	0.170	0.170	0.000	0.000	0.000	0.000
351	A	351	ARG	1	0.813	0.882	31.623	-0.222	-0.222	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.832	-0.882	37.658	0.143	0.143	0.000	0.000	0.000	0.000
353	A	353	LEU	0	-0.017	0.000	41.387	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	ILE	0	0.007	0.010	40.441	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	355	ILE	0	-0.006	0.008	44.263	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.006	-0.010	44.216	-0.009	-0.009	0.000	0.000	0.000	0.000

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