FMO DATABASE

FMODB ID: M3Y3Z

Calculation Name: 1X7F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X7F

Chain ID: A

ChEMBL ID:

UniProt ID: Q81HJ5

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	353
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5618856.631769
FMO2-HF: Nuclear repulsion	5477723.688628
FMO2-HF: Total energy	-141132.943142
FMO2-MP2: Total energy	-141545.130444

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.
-12.192	-3.959	4.48	-4.094	-8.625	-0.023

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 : -0.028 / q_NPA : -0.009

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	ARG	1	0.850	0.928	2.757	-0.824	2.267	0.545	-1.637	-2.000	-0.004
4	A	4	LYS	1	0.863	0.948	5.263	1.453	1.540	-0.001	-0.005	-0.082	0.000
5	A	5	LEU	0	0.011	0.017	7.908	0.053	0.053	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.021	-0.010	11.362	0.059	0.059	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.031	-0.006	13.335	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.012	-0.021	17.020	0.043	0.043	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.042	-0.024	19.204	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.016	-0.026	21.553	0.028	0.028	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.031	0.018	24.673	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.859	-0.927	27.752	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.056	-0.020	28.422	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.040	-0.048	29.168	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.083	-0.059	31.034	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.875	0.910	29.273	0.053	0.053	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.841	-0.904	29.084	-0.091	-0.091	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.875	0.930	29.652	0.080	0.080	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.744	-0.842	25.660	-0.119	-0.119	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.043	-0.019	24.733	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.017	-0.008	25.530	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.009	0.013	20.907	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.035	0.019	20.306	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.013	-0.014	21.000	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.053	-0.027	22.774	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.044	0.014	18.185	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.022	0.014	18.050	-0.068	-0.068	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.763	0.893	18.850	0.233	0.233	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.013	-0.017	18.774	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.001	0.002	15.044	-0.069	-0.069	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.021	-0.002	13.231	-0.168	-0.168	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.024	0.008	10.398	0.033	0.033	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.795	0.881	8.314	-0.216	-0.216	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.007	-0.006	12.700	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.030	0.000	15.430	0.056	0.056	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.002	-0.013	16.836	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.005	0.009	20.419	0.028	0.028	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.030	-0.005	22.991	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.040	-0.018	25.948	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.055	-0.020	28.391	0.006	0.006	0.000	0.000	0.000	0.000
41	A	49	VAL	0	0.042	0.008	29.544	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	50	ALA	0	0.028	0.001	29.186	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	51	GLU	-1	-0.802	-0.886	30.318	-0.057	-0.057	0.000	0.000	0.000	0.000
44	A	52	PHE	0	0.055	0.015	24.460	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.849	0.933	25.474	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	54	GLU	-1	-0.855	-0.904	26.181	-0.077	-0.077	0.000	0.000	0.000	0.000
47	A	55	ILE	0	0.023	0.004	23.619	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	56	ILE	0	0.009	0.008	20.505	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	57	ASN	0	-0.024	-0.012	21.625	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	58	HIS	0	0.034	0.019	23.286	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	59	ALA	0	-0.006	-0.003	19.018	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.827	0.895	18.522	0.071	0.071	0.000	0.000	0.000	0.000
53	A	61	ASP	-1	-0.895	-0.927	19.468	-0.150	-0.150	0.000	0.000	0.000	0.000
54	A	62	ASN	0	-0.132	-0.072	19.739	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.083	-0.038	15.175	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	64	MET	0	-0.030	-0.001	14.340	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.797	-0.854	9.321	0.168	0.168	0.000	0.000	0.000	0.000
58	A	66	VAL	0	0.001	-0.001	13.510	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	67	ILE	0	-0.043	-0.017	11.892	0.054	0.054	0.000	0.000	0.000	0.000
60	A	68	LEU	0	-0.013	-0.015	15.663	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.850	-0.933	18.817	0.166	0.166	0.000	0.000	0.000	0.000
62	A	70	VAL	0	0.007	0.000	20.462	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	71	ALA	0	0.054	0.030	23.927	0.016	0.016	0.000	0.000	0.000	0.000
64	A	72	PRO	0	-0.006	-0.024	24.954	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	73	ALA	0	0.012	0.016	27.451	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	74	VAL	0	-0.044	-0.010	28.740	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	75	PHE	0	0.042	0.005	25.427	0.001	0.001	0.000	0.000	0.000	0.000
68	A	76	ASP	-1	-0.894	-0.947	31.500	0.056	0.056	0.000	0.000	0.000	0.000
69	A	77	GLN	0	-0.072	-0.042	34.563	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	78	LEU	0	-0.044	-0.024	30.950	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	79	GLY	0	-0.031	-0.001	33.663	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	80	ILE	0	-0.063	-0.011	27.343	0.002	0.002	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.039	-0.046	28.443	0.002	0.002	0.000	0.000	0.000	0.000
74	A	82	TYR	0	0.042	0.008	27.310	0.006	0.006	0.000	0.000	0.000	0.000
75	A	83	SER	0	-0.056	-0.032	23.490	0.014	0.014	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.858	-0.887	24.692	0.103	0.103	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.029	-0.021	19.118	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	86	SER	0	0.043	0.009	22.270	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	87	PHE	0	0.026	0.010	24.687	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	88	PHE	0	0.047	0.013	20.725	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	89	ALA	0	0.023	0.011	20.909	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	90	GLU	-1	-0.918	-0.966	21.923	0.003	0.003	0.000	0.000	0.000	0.000
83	A	91	LEU	0	-0.079	-0.029	23.309	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	92	GLY	0	0.011	0.013	21.173	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	93	ALA	0	-0.035	-0.009	18.538	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.810	-0.904	13.132	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	95	GLY	0	-0.026	-0.032	13.889	0.065	0.065	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.023	0.006	14.910	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	97	ARG	1	0.766	0.887	15.005	-0.147	-0.147	0.000	0.000	0.000	0.000
90	A	98	LEU	0	-0.053	-0.023	16.402	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.791	-0.881	18.060	0.175	0.175	0.000	0.000	0.000	0.000
92	A	100	VAL	0	-0.021	-0.005	19.840	0.004	0.004	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.001	0.008	20.433	0.011	0.011	0.000	0.000	0.000	0.000
94	A	102	PHE	0	-0.032	-0.041	20.991	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	103	ASP	-1	-0.834	-0.906	23.122	0.217	0.217	0.000	0.000	0.000	0.000
96	A	104	GLY	0	0.010	0.011	19.664	0.007	0.007	0.000	0.000	0.000	0.000
97	A	105	LEU	0	0.000	-0.005	19.517	0.022	0.022	0.000	0.000	0.000	0.000
98	A	106	THR	0	-0.078	-0.069	21.274	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	107	GLU	-1	-0.661	-0.814	16.559	0.285	0.285	0.000	0.000	0.000	0.000
100	A	108	ALA	0	-0.001	0.006	16.758	0.016	0.016	0.000	0.000	0.000	0.000
101	A	109	LYS	1	0.903	0.966	17.585	-0.197	-0.197	0.000	0.000	0.000	0.000
102	A	110	MET	0	0.017	0.024	17.997	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	111	THR	0	-0.043	-0.020	13.357	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	112	ASN	0	-0.066	-0.036	15.118	0.023	0.023	0.000	0.000	0.000	0.000
105	A	113	ASN	0	-0.031	-0.007	15.783	-0.054	-0.054	0.000	0.000	0.000	0.000
106	A	114	PRO	0	0.012	-0.013	18.217	0.007	0.007	0.000	0.000	0.000	0.000
107	A	115	TYR	0	-0.015	-0.009	19.501	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	116	GLY	0	0.009	0.025	15.584	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.036	-0.005	14.549	0.003	0.003	0.000	0.000	0.000	0.000
110	A	118	LYS	1	0.863	0.915	9.469	-0.200	-0.200	0.000	0.000	0.000	0.000
111	A	119	ILE	0	-0.033	-0.016	11.811	-0.057	-0.057	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.753	-0.886	10.596	0.611	0.611	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.023	-0.014	11.940	-0.088	-0.088	0.000	0.000	0.000	0.000
114	A	122	ASN	0	0.015	-0.019	13.138	0.060	0.060	0.000	0.000	0.000	0.000
115	A	123	VAL	0	-0.039	-0.022	10.678	0.031	0.031	0.000	0.000	0.000	0.000
116	A	124	SER	0	-0.005	-0.005	13.859	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	125	ASN	0	0.035	0.032	17.226	-0.052	-0.052	0.000	0.000	0.000	0.000
118	A	126	ASP	-1	-0.726	-0.829	17.995	0.321	0.321	0.000	0.000	0.000	0.000
119	A	127	ILE	0	-0.010	-0.007	18.967	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	128	ALA	0	-0.044	-0.026	18.204	0.052	0.052	0.000	0.000	0.000	0.000
121	A	129	TYR	0	-0.033	-0.052	16.060	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	130	LEU	0	0.053	0.015	11.084	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	131	GLU	-1	-0.822	-0.893	14.811	0.581	0.581	0.000	0.000	0.000	0.000
124	A	132	ASN	0	-0.013	0.002	17.205	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.002	0.016	14.834	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	134	LEU	0	-0.048	-0.045	11.607	0.002	0.002	0.000	0.000	0.000	0.000
127	A	135	SER	0	-0.092	-0.028	15.938	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	136	HIS	0	0.009	0.010	19.119	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	137	GLN	0	-0.008	-0.024	18.376	0.027	0.027	0.000	0.000	0.000	0.000
130	A	138	ALA	0	0.008	0.018	15.054	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	139	ASN	0	0.029	0.017	11.840	0.078	0.078	0.000	0.000	0.000	0.000
132	A	140	LYS	1	0.914	0.928	6.302	-1.227	-1.227	0.000	0.000	0.000	0.000
133	A	141	SER	0	-0.046	-0.023	7.315	0.097	0.097	0.000	0.000	0.000	0.000
134	A	142	ALA	0	-0.005	0.013	8.029	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.034	-0.008	8.793	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	144	ILE	0	-0.012	-0.005	6.041	0.254	0.254	0.000	0.000	0.000	0.000
137	A	145	GLY	0	-0.006	0.006	7.935	-0.254	-0.254	0.000	0.000	0.000	0.000
138	A	146	CYS	0	-0.034	-0.015	9.143	0.040	0.040	0.000	0.000	0.000	0.000
139	A	147	HIS	0	-0.003	0.000	11.827	-0.033	-0.033	0.000	0.000	0.000	0.000
140	A	148	ASN	0	0.022	0.021	14.574	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	149	PHE	0	0.010	0.013	17.896	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	150	TYR	0	0.004	-0.008	19.640	0.022	0.022	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.070	0.037	23.493	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	152	GLN	0	0.005	0.037	26.283	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	153	LYS	1	0.890	0.945	27.713	0.050	0.050	0.000	0.000	0.000	0.000
146	A	154	PHE	0	-0.092	-0.068	27.999	0.008	0.008	0.000	0.000	0.000	0.000
147	A	155	THR	0	-0.075	-0.040	26.991	0.012	0.012	0.000	0.000	0.000	0.000
148	A	156	GLY	0	0.044	0.023	22.959	0.013	0.013	0.000	0.000	0.000	0.000
149	A	157	LEU	0	-0.066	-0.031	17.907	0.012	0.012	0.000	0.000	0.000	0.000
150	A	158	PRO	0	0.013	0.001	21.743	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	159	TYR	0	0.078	0.034	16.206	0.040	0.040	0.000	0.000	0.000	0.000
152	A	160	ASP	-1	-0.869	-0.945	18.976	0.061	0.061	0.000	0.000	0.000	0.000
153	A	161	TYR	0	-0.096	-0.070	19.591	0.036	0.036	0.000	0.000	0.000	0.000
154	A	162	PHE	0	0.060	0.024	13.007	0.058	0.058	0.000	0.000	0.000	0.000
155	A	163	ILE	0	0.019	0.035	14.300	0.053	0.053	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.899	0.943	14.789	-0.109	-0.109	0.000	0.000	0.000	0.000
157	A	165	CYS	0	-0.087	-0.030	15.303	0.067	0.067	0.000	0.000	0.000	0.000
158	A	166	SER	0	0.034	-0.007	11.026	0.106	0.106	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.913	-0.961	10.523	0.566	0.566	0.000	0.000	0.000	0.000
160	A	168	ARG	1	0.769	0.884	12.386	-0.261	-0.261	0.000	0.000	0.000	0.000
161	A	169	PHE	0	0.038	0.001	8.359	0.024	0.024	0.000	0.000	0.000	0.000
162	A	170	LYS	1	0.883	0.968	3.383	-0.939	-0.568	0.005	-0.069	-0.307	0.000
163	A	171	LYS	1	0.867	0.942	8.406	-0.410	-0.410	0.000	0.000	0.000	0.000
164	A	172	HIS	1	0.797	0.886	9.397	-0.845	-0.845	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.002	0.001	5.708	-0.181	-0.181	0.000	0.000	0.000	0.000
166	A	174	ILE	0	-0.093	-0.035	3.841	-0.658	-0.348	0.003	-0.087	-0.226	0.000
167	A	175	ARG	1	0.801	0.856	3.143	-2.633	-1.347	2.895	-1.213	-2.969	0.005
168	A	176	SER	0	-0.013	-0.011	3.920	-0.838	-1.630	0.037	1.013	-0.259	-0.001
169	A	177	ALA	0	0.035	0.019	6.373	-0.412	-0.412	0.000	0.000	0.000	0.000
170	A	178	ALA	0	0.014	-0.002	9.107	0.122	0.122	0.000	0.000	0.000	0.000
171	A	179	PHE	0	0.002	0.010	12.468	-0.108	-0.108	0.000	0.000	0.000	0.000
172	A	180	ILE	0	-0.029	-0.013	14.878	0.007	0.007	0.000	0.000	0.000	0.000
173	A	181	THR	0	-0.003	-0.003	17.410	0.025	0.025	0.000	0.000	0.000	0.000
174	A	182	SER	0	-0.006	-0.029	20.974	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	183	HIS	0	-0.027	-0.029	22.970	0.034	0.034	0.000	0.000	0.000	0.000
176	A	184	VAL	0	-0.059	-0.015	26.043	0.013	0.013	0.000	0.000	0.000	0.000
177	A	185	ALA	0	-0.026	-0.010	24.540	0.015	0.015	0.000	0.000	0.000	0.000
178	A	186	ASN	0	-0.068	-0.049	26.619	0.017	0.017	0.000	0.000	0.000	0.000
179	A	187	ILE	0	-0.036	0.004	26.854	0.012	0.012	0.000	0.000	0.000	0.000
180	A	188	GLY	0	0.036	0.005	25.311	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	189	PRO	0	-0.004	-0.002	24.406	0.001	0.001	0.000	0.000	0.000	0.000
182	A	190	TRP	0	0.016	-0.002	26.162	0.005	0.005	0.000	0.000	0.000	0.000
183	A	191	ASP	-1	-0.871	-0.925	30.193	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	192	ILE	0	-0.077	-0.038	30.718	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	193	ASN	0	0.018	-0.008	26.905	0.000	0.000	0.000	0.000	0.000	0.000
186	A	194	ASP	-1	-0.842	-0.918	28.500	-0.050	-0.050	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.047	0.037	25.398	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	196	LEU	0	-0.048	-0.027	21.527	0.019	0.019	0.000	0.000	0.000	0.000
189	A	197	CYS	0	-0.034	-0.010	18.890	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	198	THR	0	0.003	-0.015	15.622	0.021	0.021	0.000	0.000	0.000	0.000
191	A	199	LEU	0	-0.014	0.009	16.798	0.033	0.033	0.000	0.000	0.000	0.000
192	A	200	GLU	-1	-0.699	-0.816	19.583	-0.069	-0.069	0.000	0.000	0.000	0.000
193	A	201	GLU	-1	-0.897	-0.963	20.788	-0.112	-0.112	0.000	0.000	0.000	0.000
194	A	202	HIS	0	-0.009	-0.013	16.092	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	203	ARG	1	0.752	0.843	21.580	0.045	0.045	0.000	0.000	0.000	0.000
196	A	204	ASN	0	-0.040	-0.026	24.301	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	205	LEU	0	0.027	0.035	21.406	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	206	PRO	0	0.038	0.019	23.109	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	207	ILE	0	0.044	0.031	18.907	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	208	GLU	-1	-0.830	-0.946	18.040	-0.383	-0.383	0.000	0.000	0.000	0.000
201	A	209	VAL	0	-0.023	-0.014	17.645	-0.066	-0.066	0.000	0.000	0.000	0.000
202	A	210	GLN	0	0.019	0.009	17.634	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	211	ALA	0	0.030	0.016	13.733	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	212	LYS	1	0.806	0.886	13.048	0.356	0.356	0.000	0.000	0.000	0.000
205	A	213	HIS	0	-0.025	-0.015	14.112	-0.061	-0.061	0.000	0.000	0.000	0.000
206	A	214	LEU	0	0.003	0.000	11.266	0.002	0.002	0.000	0.000	0.000	0.000
207	A	215	TRP	0	0.003	-0.008	7.372	0.041	0.041	0.000	0.000	0.000	0.000
208	A	216	ALA	0	-0.015	-0.006	9.736	-0.160	-0.160	0.000	0.000	0.000	0.000
209	A	217	THR	0	-0.021	-0.006	11.078	0.116	0.116	0.000	0.000	0.000	0.000
210	A	218	GLY	0	-0.030	-0.007	8.042	0.126	0.126	0.000	0.000	0.000	0.000
211	A	219	LEU	0	-0.052	-0.039	7.185	0.215	0.215	0.000	0.000	0.000	0.000
212	A	220	ILE	0	-0.026	0.005	7.506	0.459	0.459	0.000	0.000	0.000	0.000
213	A	221	ASP	-1	-0.836	-0.922	2.640	-5.186	-1.364	0.997	-2.084	-2.737	-0.023
214	A	222	ASP	-1	-0.742	-0.860	4.559	-1.138	-1.080	-0.001	-0.012	-0.045	0.000
215	A	223	VAL	0	-0.005	-0.004	7.242	0.327	0.327	0.000	0.000	0.000	0.000
216	A	224	ILE	0	-0.027	-0.004	10.834	-0.033	-0.033	0.000	0.000	0.000	0.000
217	A	225	ILE	0	0.022	0.019	13.639	0.042	0.042	0.000	0.000	0.000	0.000
218	A	226	GLY	0	0.042	0.041	17.339	0.026	0.026	0.000	0.000	0.000	0.000
219	A	227	ASN	0	0.010	0.020	19.240	0.009	0.009	0.000	0.000	0.000	0.000
220	A	228	ALA	0	-0.026	0.013	21.831	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	229	TYR	0	-0.041	-0.046	24.134	0.020	0.020	0.000	0.000	0.000	0.000
222	A	230	ALA	0	0.050	0.011	21.524	0.007	0.007	0.000	0.000	0.000	0.000
223	A	231	SER	0	-0.013	-0.039	23.524	0.000	0.000	0.000	0.000	0.000	0.000
224	A	232	GLU	-1	-0.786	-0.899	23.966	-0.302	-0.302	0.000	0.000	0.000	0.000
225	A	233	GLU	-1	-0.858	-0.918	24.065	-0.268	-0.268	0.000	0.000	0.000	0.000
226	A	234	GLU	-1	-0.744	-0.843	21.870	-0.263	-0.263	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.015	-0.009	19.318	-0.047	-0.047	0.000	0.000	0.000	0.000
228	A	236	GLU	-1	-0.936	-0.959	19.241	-0.404	-0.404	0.000	0.000	0.000	0.000
229	A	237	LYS	1	0.863	0.917	20.294	0.242	0.242	0.000	0.000	0.000	0.000
230	A	238	LEU	0	-0.039	-0.024	15.574	-0.054	-0.054	0.000	0.000	0.000	0.000
231	A	239	GLY	0	0.014	0.004	15.643	-0.119	-0.119	0.000	0.000	0.000	0.000
232	A	240	ASN	0	-0.068	-0.031	16.709	-0.078	-0.078	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.075	-0.006	14.904	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	242	ASN	0	-0.022	-0.017	12.010	-0.305	-0.305	0.000	0.000	0.000	0.000
235	A	243	ARG	1	0.882	0.933	9.216	1.612	1.612	0.000	0.000	0.000	0.000
236	A	244	TYR	0	-0.008	-0.004	5.012	-0.461	-0.461	0.000	0.000	0.000	0.000
237	A	245	MET	0	-0.065	-0.023	8.838	0.219	0.219	0.000	0.000	0.000	0.000
238	A	246	LEU	0	0.058	0.046	12.094	0.016	0.016	0.000	0.000	0.000	0.000
239	A	247	GLN	0	0.016	0.008	14.942	0.012	0.012	0.000	0.000	0.000	0.000
240	A	248	LEU	0	0.003	0.009	18.095	0.008	0.008	0.000	0.000	0.000	0.000
241	A	249	LYS	1	0.899	0.941	21.319	0.273	0.273	0.000	0.000	0.000	0.000
242	A	250	VAL	0	-0.029	-0.018	24.233	0.022	0.022	0.000	0.000	0.000	0.000
243	A	251	HIS	0	0.007	0.001	27.313	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	252	PHE	0	-0.019	-0.018	29.213	0.008	0.008	0.000	0.000	0.000	0.000
245	A	253	VAL	0	-0.005	0.011	33.368	0.003	0.003	0.000	0.000	0.000	0.000
246	A	254	ASP	-1	-0.883	-0.949	36.871	-0.124	-0.124	0.000	0.000	0.000	0.000
247	A	255	GLU	-1	-0.960	-0.989	39.784	-0.106	-0.106	0.000	0.000	0.000	0.000
248	A	256	ALA	0	-0.064	-0.013	35.150	0.002	0.002	0.000	0.000	0.000	0.000
249	A	257	THR	0	0.012	-0.007	37.293	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	258	GLU	-1	-0.795	-0.908	35.720	-0.162	-0.162	0.000	0.000	0.000	0.000
251	A	259	VAL	0	-0.077	-0.031	34.256	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	260	GLU	-1	-0.771	-0.860	33.141	-0.130	-0.130	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.944	0.977	31.333	0.145	0.145	0.000	0.000	0.000	0.000
254	A	262	ARG	1	0.913	0.972	29.691	0.145	0.145	0.000	0.000	0.000	0.000
255	A	263	ALA	0	-0.022	-0.018	28.458	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	264	THR	0	0.000	-0.023	26.887	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	265	LEU	0	-0.001	0.013	25.255	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	266	GLN	0	-0.060	-0.023	24.340	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	267	GLU	-1	-0.832	-0.874	23.932	-0.222	-0.222	0.000	0.000	0.000	0.000
260	A	268	LEU	0	-0.008	0.011	16.305	-0.022	-0.022	0.000	0.000	0.000	0.000
261	A	269	HIS	0	-0.010	0.015	20.397	0.055	0.055	0.000	0.000	0.000	0.000
262	A	270	VAL	0	0.005	-0.006	18.400	-0.035	-0.035	0.000	0.000	0.000	0.000
263	A	271	ARG	1	0.841	0.940	19.803	0.162	0.162	0.000	0.000	0.000	0.000
264	A	272	ARG	1	0.748	0.826	21.085	0.077	0.077	0.000	0.000	0.000	0.000
265	A	273	GLY	0	0.024	-0.003	21.792	0.002	0.002	0.000	0.000	0.000	0.000
266	A	274	ASP	-1	-0.838	-0.864	22.642	-0.038	-0.038	0.000	0.000	0.000	0.000
267	A	275	ILE	0	-0.005	0.001	22.807	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	276	THR	0	-0.005	-0.007	26.030	0.013	0.013	0.000	0.000	0.000	0.000
269	A	277	GLU	-1	-0.788	-0.898	27.546	-0.050	-0.050	0.000	0.000	0.000	0.000
270	A	278	TYR	0	0.023	-0.001	28.869	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	279	MET	0	0.006	0.006	28.486	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	280	VAL	0	0.005	0.019	22.828	0.010	0.010	0.000	0.000	0.000	0.000
273	A	281	ARG	1	0.843	0.886	25.613	0.083	0.083	0.000	0.000	0.000	0.000
274	A	282	SER	0	0.052	0.011	24.467	0.000	0.000	0.000	0.000	0.000	0.000
275	A	283	THR	0	-0.023	-0.035	25.719	0.007	0.007	0.000	0.000	0.000	0.000
276	A	284	GLU	-1	-0.825	-0.899	24.029	-0.108	-0.108	0.000	0.000	0.000	0.000
277	A	285	VAL	0	0.056	0.040	25.900	0.004	0.004	0.000	0.000	0.000	0.000
278	A	286	ARG	1	0.857	0.927	28.245	0.094	0.094	0.000	0.000	0.000	0.000
279	A	287	LYS	1	0.757	0.854	27.508	0.121	0.121	0.000	0.000	0.000	0.000
280	A	288	LYS	1	0.839	0.896	26.424	0.210	0.210	0.000	0.000	0.000	0.000
281	A	289	TYR	0	-0.014	-0.023	29.172	0.007	0.007	0.000	0.000	0.000	0.000
282	A	290	LYS	1	0.857	0.926	34.118	0.092	0.092	0.000	0.000	0.000	0.000
283	A	291	ASP	-1	-0.866	-0.916	36.733	-0.083	-0.083	0.000	0.000	0.000	0.000
284	A	292	TYR	0	-0.031	-0.010	35.619	0.000	0.000	0.000	0.000	0.000	0.000
285	A	293	ASP	-1	-0.875	-0.925	39.106	-0.082	-0.082	0.000	0.000	0.000	0.000
286	A	294	PHE	0	-0.014	-0.010	34.648	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	295	PRO	0	0.020	0.013	40.297	0.004	0.004	0.000	0.000	0.000	0.000
288	A	296	VAL	0	-0.017	-0.004	42.441	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	297	ARG	1	0.828	0.886	37.553	0.112	0.112	0.000	0.000	0.000	0.000
290	A	298	GLU	-1	-0.911	-0.950	44.486	-0.067	-0.067	0.000	0.000	0.000	0.000
291	A	299	SER	0	-0.019	0.001	41.204	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	300	VAL	0	0.003	-0.004	38.891	0.004	0.004	0.000	0.000	0.000	0.000
293	A	301	LEU	0	-0.042	-0.018	39.304	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	302	GLN	0	0.014	0.026	35.284	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	303	GLU	-1	-0.855	-0.941	34.678	-0.086	-0.086	0.000	0.000	0.000	0.000
296	A	304	ARG	1	0.756	0.834	24.561	0.132	0.132	0.000	0.000	0.000	0.000
297	A	305	GLY	0	0.054	0.020	28.009	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	306	GLN	0	-0.036	-0.005	29.091	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	307	VAL	0	0.018	0.007	27.741	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	308	VAL	0	0.028	0.013	30.291	0.009	0.009	0.000	0.000	0.000	0.000
301	A	309	ILE	0	-0.002	-0.005	31.626	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	310	GLY	0	-0.024	0.011	33.892	0.008	0.008	0.000	0.000	0.000	0.000
303	A	311	ASN	0	0.064	0.031	36.323	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	312	ASN	0	0.006	-0.039	39.431	0.001	0.001	0.000	0.000	0.000	0.000
305	A	313	SER	0	-0.062	-0.017	42.331	0.005	0.005	0.000	0.000	0.000	0.000
306	A	314	PHE	0	0.011	-0.001	36.277	0.005	0.005	0.000	0.000	0.000	0.000
307	A	315	GLY	0	0.016	0.008	39.597	0.001	0.001	0.000	0.000	0.000	0.000
308	A	316	LYS	1	0.895	0.941	35.890	0.049	0.049	0.000	0.000	0.000	0.000
309	A	317	TYR	0	-0.054	-0.048	34.202	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	318	LYS	1	0.883	0.973	35.425	0.080	0.080	0.000	0.000	0.000	0.000
311	A	319	GLY	0	0.013	-0.007	34.314	0.000	0.000	0.000	0.000	0.000	0.000
312	A	320	GLU	-1	-0.839	-0.887	30.371	-0.103	-0.103	0.000	0.000	0.000	0.000
313	A	321	LEU	0	0.032	0.037	26.448	0.007	0.007	0.000	0.000	0.000	0.000
314	A	322	GLN	0	-0.048	-0.051	28.225	0.004	0.004	0.000	0.000	0.000	0.000
315	A	323	ILE	0	0.070	0.046	23.912	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	324	ILE	0	-0.031	-0.001	27.829	0.007	0.007	0.000	0.000	0.000	0.000
317	A	325	LEU	0	-0.013	-0.008	24.727	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	326	LYS	1	0.804	0.890	28.824	0.051	0.051	0.000	0.000	0.000	0.000
319	A	327	GLU	-1	-0.894	-0.948	32.312	-0.063	-0.063	0.000	0.000	0.000	0.000
320	A	328	MET	0	-0.102	-0.037	33.160	0.008	0.008	0.000	0.000	0.000	0.000
321	A	329	PRO	0	0.044	0.016	37.911	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	330	ILE	0	0.036	0.030	40.392	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	331	ASP	-1	-0.794	-0.864	39.403	-0.061	-0.061	0.000	0.000	0.000	0.000
324	A	332	GLU	-1	-0.842	-0.937	40.910	-0.069	-0.069	0.000	0.000	0.000	0.000
325	A	333	ARG	1	0.763	0.858	40.407	0.058	0.058	0.000	0.000	0.000	0.000
326	A	334	LYS	1	0.803	0.886	34.205	0.084	0.084	0.000	0.000	0.000	0.000
327	A	335	ASN	0	0.010	0.011	37.411	0.009	0.009	0.000	0.000	0.000	0.000
328	A	336	ILE	0	0.043	0.017	34.913	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	337	VAL	0	-0.045	-0.027	32.154	0.002	0.002	0.000	0.000	0.000	0.000
330	A	338	GLY	0	0.093	0.028	31.884	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	339	THR	0	-0.035	0.002	30.690	0.011	0.011	0.000	0.000	0.000	0.000
332	A	340	ILE	0	-0.055	-0.035	24.340	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	341	ALA	0	-0.022	-0.007	26.037	0.018	0.018	0.000	0.000	0.000	0.000
334	A	342	GLU	-1	-0.885	-0.947	26.833	-0.141	-0.141	0.000	0.000	0.000	0.000
335	A	343	GLU	-1	-0.820	-0.917	25.021	-0.227	-0.227	0.000	0.000	0.000	0.000
336	A	344	GLU	-1	-0.796	-0.898	21.904	-0.397	-0.397	0.000	0.000	0.000	0.000
337	A	345	LEU	0	0.010	0.025	23.013	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	346	PHE	0	0.016	0.007	19.202	0.003	0.003	0.000	0.000	0.000	0.000
339	A	347	LEU	0	0.018	0.012	17.629	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	348	LEU	0	-0.037	-0.027	19.244	-0.022	-0.022	0.000	0.000	0.000	0.000
341	A	349	ASP	-1	-0.851	-0.901	20.951	-0.131	-0.131	0.000	0.000	0.000	0.000
342	A	350	TYR	0	0.004	0.006	15.266	0.001	0.001	0.000	0.000	0.000	0.000
343	A	351	VAL	0	-0.042	-0.003	16.083	-0.037	-0.037	0.000	0.000	0.000	0.000
344	A	352	GLY	0	0.064	0.038	17.151	0.050	0.050	0.000	0.000	0.000	0.000
345	A	353	ALA	0	-0.035	-0.043	18.727	-0.020	-0.020	0.000	0.000	0.000	0.000
346	A	354	TRP	0	0.000	-0.006	17.409	0.005	0.005	0.000	0.000	0.000	0.000
347	A	355	THR	0	-0.025	0.014	14.423	-0.029	-0.029	0.000	0.000	0.000	0.000
348	A	356	GLN	0	0.004	-0.012	14.190	-0.030	-0.030	0.000	0.000	0.000	0.000
349	A	357	PHE	0	0.009	0.005	15.260	-0.051	-0.051	0.000	0.000	0.000	0.000
350	A	358	THR	0	0.005	-0.011	17.416	0.029	0.029	0.000	0.000	0.000	0.000
351	A	359	CYS	0	-0.032	-0.005	19.745	0.004	0.004	0.000	0.000	0.000	0.000
352	A	360	VAL	0	0.004	-0.005	20.715	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	361	GLU	-1	-0.873	-0.934	23.633	-0.230	-0.230	0.000	0.000	0.000	0.000

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