FMO DATABASE

FMODB ID: YVYR2

Calculation Name: 1JAL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JAL

Chain ID: A

ChEMBL ID:

UniProt ID: P44681

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptH
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	354
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5172249.1683
FMO2-HF: Nuclear repulsion	5035799.127677
FMO2-HF: Total energy	-136450.040622
FMO2-MP2: Total energy	-136847.844399

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.
-12.476	-8.636	16.691	-8.026	-12.505	-0.033

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 : -0.044 / q_NPA : -0.028

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	PHE	0	-0.067	-0.025	3.765	-1.375	1.436	-0.011	-1.282	-1.519	-0.001
4	A	4	LYS	1	1.003	1.021	4.797	-1.347	-1.194	0.000	-0.029	-0.123	0.000
5	A	5	CYS	0	-0.028	0.002	7.518	-0.042	-0.042	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.049	0.015	9.555	-0.071	-0.071	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.028	-0.007	12.854	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.015	-0.008	15.911	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.045	0.010	18.367	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.016	0.007	21.903	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.058	-0.039	25.525	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.022	-0.008	27.841	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.049	0.031	24.105	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.081	0.048	25.856	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.928	0.981	20.077	-0.114	-0.114	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.012	-0.013	22.315	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.025	0.009	24.788	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.041	0.026	19.301	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.006	-0.015	16.173	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.050	-0.024	20.878	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.050	0.037	22.774	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.058	-0.036	16.572	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.038	-0.017	19.221	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.946	0.978	21.043	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.032	0.035	21.280	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.021	-0.017	18.681	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.000	-0.018	19.414	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.782	-0.865	21.767	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.006	-0.021	19.638	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.076	-0.031	19.267	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.017	0.004	21.172	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.106	-0.065	22.629	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.008	0.003	20.899	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.012	-0.003	22.146	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.070	-0.024	17.723	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.034	0.014	19.900	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.035	-0.015	14.548	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.818	-0.928	17.376	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.130	-0.052	14.239	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.045	0.024	15.203	0.029	0.029	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.003	0.013	16.365	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.025	-0.016	15.583	0.016	0.016	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.033	0.004	11.475	0.036	0.036	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.012	0.005	13.228	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.022	0.015	13.142	0.019	0.019	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.048	-0.037	10.695	0.028	0.028	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.004	0.025	13.832	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.799	-0.938	15.213	-0.291	-0.291	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.085	0.051	17.448	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.814	0.879	13.647	0.386	0.386	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.032	-0.008	16.590	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.847	-0.922	20.037	-0.102	-0.102	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.012	0.007	23.160	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.033	-0.028	19.320	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.020	-0.021	23.551	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.952	-0.983	25.192	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.057	-0.007	26.280	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.066	-0.030	24.666	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.825	0.919	27.808	0.088	0.088	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.011	0.015	24.430	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.915	-0.964	26.918	-0.073	-0.073	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.879	0.943	22.607	0.102	0.102	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.054	0.030	20.427	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.044	-0.012	16.702	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.115	0.041	15.311	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.030	-0.025	8.944	0.019	0.019	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.028	0.009	9.026	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.070	-0.008	8.635	0.109	0.109	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.913	-0.948	8.780	0.205	0.205	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.020	-0.014	10.111	0.121	0.121	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.048	0.009	12.000	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.905	-0.948	14.534	0.132	0.132	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.072	-0.013	14.491	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.034	0.015	18.253	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.011	-0.009	21.471	0.009	0.009	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.020	-0.012	24.119	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.064	0.026	23.004	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.008	-0.009	25.292	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.028	0.019	28.458	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.028	-0.004	23.393	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.019	0.021	24.458	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.969	0.966	25.647	-0.090	-0.090	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.033	-0.030	28.368	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.835	-0.894	22.175	0.161	0.161	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.016	-0.013	26.539	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.079	-0.044	29.363	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.028	-0.003	27.922	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.077	-0.052	24.959	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.991	0.988	21.747	-0.100	-0.100	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.025	0.028	20.100	0.014	0.014	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.065	0.025	18.820	0.016	0.016	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.015	-0.009	17.483	0.025	0.025	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.008	-0.005	16.575	0.011	0.011	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.031	0.022	13.865	0.026	0.026	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.858	0.921	12.781	-0.182	-0.182	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.971	-0.979	11.949	0.237	0.237	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.078	-0.024	9.286	0.011	0.011	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.862	-0.938	4.535	0.680	0.720	-0.001	-0.008	-0.031	0.000
99	A	99	ALA	0	-0.031	-0.025	6.681	0.191	0.191	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.014	0.000	8.606	-0.053	-0.053	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.056	0.027	12.148	-0.036	-0.036	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.025	-0.017	14.264	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.009	-0.006	17.613	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.006	0.004	20.656	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.879	0.935	23.678	-0.052	-0.052	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.027	0.003	25.888	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.003	0.017	28.375	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.865	-0.932	31.971	0.021	0.021	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.052	-0.026	33.406	0.003	0.003	0.000	0.000	0.000	0.000
110	A	119	ILE	0	-0.026	-0.040	32.705	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	120	ASP	-1	-0.757	-0.886	30.389	0.038	0.038	0.000	0.000	0.000	0.000
112	A	121	PRO	0	0.026	0.017	27.018	0.005	0.005	0.000	0.000	0.000	0.000
113	A	122	LEU	0	-0.015	-0.003	25.089	0.006	0.006	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.843	-0.906	26.916	0.062	0.062	0.000	0.000	0.000	0.000
115	A	124	ASP	-1	-0.960	-0.983	26.345	0.067	0.067	0.000	0.000	0.000	0.000
116	A	125	ILE	0	-0.062	-0.037	21.558	0.011	0.011	0.000	0.000	0.000	0.000
117	A	126	ASP	-1	-0.862	-0.949	23.059	0.107	0.107	0.000	0.000	0.000	0.000
118	A	127	THR	0	-0.118	-0.051	25.463	0.006	0.006	0.000	0.000	0.000	0.000
119	A	128	ILE	0	-0.013	-0.021	19.707	0.005	0.005	0.000	0.000	0.000	0.000
120	A	129	ASN	0	0.046	0.011	19.694	0.029	0.029	0.000	0.000	0.000	0.000
121	A	130	THR	0	0.033	0.030	21.711	0.011	0.011	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.879	-0.943	23.040	0.124	0.124	0.000	0.000	0.000	0.000
123	A	132	LEU	0	-0.037	-0.027	16.677	0.009	0.009	0.000	0.000	0.000	0.000
124	A	133	ALA	0	0.044	0.020	20.160	0.017	0.017	0.000	0.000	0.000	0.000
125	A	134	LEU	0	-0.017	0.006	21.856	0.002	0.002	0.000	0.000	0.000	0.000
126	A	135	ALA	0	-0.009	-0.014	20.584	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	136	ASP	-1	-0.678	-0.753	17.384	0.330	0.330	0.000	0.000	0.000	0.000
128	A	137	LEU	0	0.013	0.007	20.359	0.003	0.003	0.000	0.000	0.000	0.000
129	A	138	ASP	-1	-0.752	-0.846	23.891	0.138	0.138	0.000	0.000	0.000	0.000
130	A	139	SER	0	-0.046	-0.029	20.128	0.000	0.000	0.000	0.000	0.000	0.000
131	A	140	CYS	0	-0.076	-0.020	21.753	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	141	GLU	-1	-0.875	-0.942	22.779	0.118	0.118	0.000	0.000	0.000	0.000
133	A	142	ARG	1	0.766	0.848	24.858	-0.142	-0.142	0.000	0.000	0.000	0.000
134	A	143	ALA	0	-0.023	-0.020	22.152	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	144	ILE	0	0.048	0.033	24.272	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	145	GLN	0	-0.019	-0.004	26.726	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	146	ARG	1	0.863	0.926	22.008	-0.189	-0.189	0.000	0.000	0.000	0.000
138	A	147	LEU	0	-0.010	0.009	22.530	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	148	GLN	0	0.096	0.040	27.046	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	149	LYS	1	0.874	0.939	30.357	-0.104	-0.104	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.931	0.974	27.546	-0.116	-0.116	0.000	0.000	0.000	0.000
142	A	151	ALA	0	0.070	0.048	29.111	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	152	LYS	1	0.894	0.952	30.913	-0.078	-0.078	0.000	0.000	0.000	0.000
144	A	153	GLY	0	-0.041	-0.026	33.511	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	154	GLY	0	-0.054	-0.030	33.660	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	155	ASP	-1	-0.896	-0.946	27.590	0.135	0.135	0.000	0.000	0.000	0.000
147	A	156	LYS	1	0.997	0.959	26.178	-0.111	-0.111	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.878	-0.925	21.132	0.209	0.209	0.000	0.000	0.000	0.000
149	A	158	ALA	0	0.014	0.015	23.749	0.012	0.012	0.000	0.000	0.000	0.000
150	A	159	LYS	1	0.867	0.921	25.589	-0.102	-0.102	0.000	0.000	0.000	0.000
151	A	160	PHE	0	-0.011	0.014	18.545	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	161	GLU	-1	-0.779	-0.899	20.052	0.272	0.272	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.036	0.000	21.689	0.004	0.004	0.000	0.000	0.000	0.000
154	A	163	SER	0	-0.037	-0.018	23.405	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	164	VAL	0	0.006	0.002	17.898	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	165	MET	0	-0.022	-0.016	18.864	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.976	-1.004	22.531	0.116	0.116	0.000	0.000	0.000	0.000
158	A	167	LYS	1	0.857	0.938	20.815	-0.177	-0.177	0.000	0.000	0.000	0.000
159	A	168	ILE	0	-0.010	-0.026	18.427	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	169	LEU	0	0.033	0.026	21.727	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	170	PRO	0	-0.010	0.005	24.977	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	171	VAL	0	-0.007	0.003	20.797	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.021	-0.012	19.970	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	173	GLU	-1	-0.947	-0.979	24.000	0.104	0.104	0.000	0.000	0.000	0.000
165	A	174	ASN	0	-0.128	-0.059	26.506	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.006	0.001	25.072	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	176	GLY	0	0.012	0.015	22.472	0.000	0.000	0.000	0.000	0.000	0.000
168	A	177	MET	0	-0.050	-0.034	17.003	0.024	0.024	0.000	0.000	0.000	0.000
169	A	178	ILE	0	0.074	0.022	14.855	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	179	ARG	1	0.908	0.955	12.353	-0.298	-0.298	0.000	0.000	0.000	0.000
171	A	180	SER	0	-0.044	-0.016	13.889	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	181	VAL	0	-0.052	-0.006	16.284	-0.038	-0.038	0.000	0.000	0.000	0.000
173	A	182	GLY	0	-0.011	-0.003	15.468	0.025	0.025	0.000	0.000	0.000	0.000
174	A	183	LEU	0	-0.039	-0.009	14.218	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	184	ASP	-1	-0.907	-0.937	13.601	0.257	0.257	0.000	0.000	0.000	0.000
176	A	185	LYS	1	0.991	0.948	10.956	-0.125	-0.125	0.000	0.000	0.000	0.000
177	A	186	GLU	-1	-0.953	-0.971	12.486	0.315	0.315	0.000	0.000	0.000	0.000
178	A	187	GLU	-1	-0.791	-0.912	15.420	0.245	0.245	0.000	0.000	0.000	0.000
179	A	188	LEU	0	-0.003	0.001	9.367	0.029	0.029	0.000	0.000	0.000	0.000
180	A	189	GLN	0	-0.057	-0.022	11.394	0.166	0.166	0.000	0.000	0.000	0.000
181	A	190	ALA	0	-0.009	-0.016	12.912	0.000	0.000	0.000	0.000	0.000	0.000
182	A	191	ILE	0	0.014	0.004	14.105	-0.039	-0.039	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.972	0.994	7.364	-1.119	-1.119	0.000	0.000	0.000	0.000
184	A	193	SER	0	-0.074	-0.039	11.753	0.005	0.005	0.000	0.000	0.000	0.000
185	A	194	TYR	0	-0.043	-0.015	13.965	-0.068	-0.068	0.000	0.000	0.000	0.000
186	A	195	ASN	0	-0.069	-0.019	10.950	0.044	0.044	0.000	0.000	0.000	0.000
187	A	196	PHE	0	0.005	0.001	12.615	-0.043	-0.043	0.000	0.000	0.000	0.000
188	A	197	LEU	0	0.003	-0.007	12.811	0.074	0.074	0.000	0.000	0.000	0.000
189	A	198	THR	0	-0.083	-0.110	14.091	0.027	0.027	0.000	0.000	0.000	0.000
190	A	199	LEU	0	-0.030	-0.018	10.495	-0.039	-0.039	0.000	0.000	0.000	0.000
191	A	200	LYS	1	0.809	0.905	9.423	-0.517	-0.517	0.000	0.000	0.000	0.000
192	A	201	PRO	0	0.055	0.029	7.081	-0.171	-0.171	0.000	0.000	0.000	0.000
193	A	202	THR	0	-0.027	-0.022	10.231	0.009	0.009	0.000	0.000	0.000	0.000
194	A	203	MET	0	-0.031	0.005	12.733	-0.065	-0.065	0.000	0.000	0.000	0.000
195	A	204	TYR	0	-0.064	-0.092	14.653	0.030	0.030	0.000	0.000	0.000	0.000
196	A	205	ILE	0	0.003	0.011	15.959	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	206	ALA	0	0.004	-0.004	19.278	0.006	0.006	0.000	0.000	0.000	0.000
198	A	207	ASN	0	0.035	-0.003	22.978	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	208	VAL	0	-0.069	-0.024	25.079	0.002	0.002	0.000	0.000	0.000	0.000
200	A	209	ASN	0	0.058	0.021	28.535	0.004	0.004	0.000	0.000	0.000	0.000
201	A	210	GLU	-1	-0.901	-1.013	31.152	0.004	0.004	0.000	0.000	0.000	0.000
202	A	211	ASP	-1	-0.864	-0.941	32.446	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	212	GLY	0	-0.046	-0.036	31.132	0.001	0.001	0.000	0.000	0.000	0.000
204	A	213	PHE	0	-0.051	-0.044	25.898	0.000	0.000	0.000	0.000	0.000	0.000
205	A	214	GLU	-1	-0.903	-0.946	29.968	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	215	ASN	0	-0.053	-0.032	32.533	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	216	ASN	0	-0.023	0.004	30.833	0.006	0.006	0.000	0.000	0.000	0.000
208	A	217	PRO	0	0.094	0.034	31.201	0.000	0.000	0.000	0.000	0.000	0.000
209	A	218	TYR	0	-0.049	-0.030	29.714	0.003	0.003	0.000	0.000	0.000	0.000
210	A	219	LEU	0	0.014	0.005	25.130	0.003	0.003	0.000	0.000	0.000	0.000
211	A	220	ASP	-1	-0.901	-0.952	26.382	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	221	ARG	1	0.843	0.939	27.262	-0.034	-0.034	0.000	0.000	0.000	0.000
213	A	222	VAL	0	0.014	-0.014	22.604	0.004	0.004	0.000	0.000	0.000	0.000
214	A	223	ARG	1	0.952	0.974	22.706	0.029	0.029	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.975	-0.996	22.961	0.014	0.014	0.000	0.000	0.000	0.000
216	A	225	ILE	0	-0.080	-0.035	21.739	0.000	0.000	0.000	0.000	0.000	0.000
217	A	226	ALA	0	0.028	0.006	18.712	0.007	0.007	0.000	0.000	0.000	0.000
218	A	227	ALA	0	-0.015	-0.005	18.845	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	228	LYS	1	0.893	0.950	20.051	-0.039	-0.039	0.000	0.000	0.000	0.000
220	A	229	GLU	-1	-0.875	-0.888	16.800	0.108	0.108	0.000	0.000	0.000	0.000
221	A	230	GLY	0	-0.038	-0.006	15.013	0.012	0.012	0.000	0.000	0.000	0.000
222	A	231	ALA	0	-0.010	0.019	14.221	-0.032	-0.032	0.000	0.000	0.000	0.000
223	A	232	VAL	0	0.011	-0.005	13.394	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	233	VAL	0	-0.001	-0.008	15.676	0.032	0.032	0.000	0.000	0.000	0.000
225	A	234	VAL	0	-0.048	-0.035	16.533	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	235	PRO	0	-0.044	-0.013	19.692	0.013	0.013	0.000	0.000	0.000	0.000
227	A	236	VAL	0	0.046	0.020	21.318	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	237	CYS	0	-0.011	0.094	23.915	0.005	0.005	0.000	0.000	0.000	0.000
229	A	238	ALA	0	0.045	0.004	25.184	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	239	ALA	0	0.011	0.005	26.316	0.001	0.001	0.000	0.000	0.000	0.000
231	A	240	ILE	0	0.076	0.031	28.177	0.000	0.000	0.000	0.000	0.000	0.000
232	A	241	GLU	-1	-0.954	-0.982	23.654	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	242	SER	0	-0.064	-0.048	26.783	0.003	0.003	0.000	0.000	0.000	0.000
234	A	243	GLU	-1	-0.872	-0.940	27.901	0.000	0.000	0.000	0.000	0.000	0.000
235	A	244	ILE	0	-0.047	-0.009	26.968	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	245	ALA	0	-0.048	-0.016	26.019	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	246	GLU	-1	-1.016	-1.014	27.700	0.020	0.020	0.000	0.000	0.000	0.000
238	A	247	LEU	0	-0.047	-0.018	30.450	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	248	ASP	-1	-0.896	-0.927	30.567	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	249	ASP	-1	-0.903	-0.953	28.184	-0.024	-0.024	0.000	0.000	0.000	0.000
241	A	250	GLU	-1	-0.925	-0.985	29.005	-0.041	-0.041	0.000	0.000	0.000	0.000
242	A	251	GLU	-1	-0.954	-0.952	31.640	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	252	LYS	1	0.807	0.865	25.842	0.026	0.026	0.000	0.000	0.000	0.000
244	A	253	VAL	0	-0.013	-0.007	31.543	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	254	GLU	-1	-0.988	-1.006	32.659	-0.022	-0.022	0.000	0.000	0.000	0.000
246	A	255	PHE	0	-0.007	0.004	32.309	0.001	0.001	0.000	0.000	0.000	0.000
247	A	256	LEU	0	-0.056	-0.005	27.542	0.000	0.000	0.000	0.000	0.000	0.000
248	A	257	GLN	0	-0.015	-0.040	31.892	0.000	0.000	0.000	0.000	0.000	0.000
249	A	258	ASP	-1	-0.925	-0.916	33.962	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	259	LEU	0	-0.077	-0.051	32.702	0.002	0.002	0.000	0.000	0.000	0.000
251	A	260	GLY	0	-0.021	-0.006	31.496	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	261	ILE	0	-0.085	-0.035	25.770	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	262	GLU	-1	-0.898	-0.959	27.535	-0.069	-0.069	0.000	0.000	0.000	0.000
254	A	263	GLU	-1	-0.841	-0.923	21.687	-0.096	-0.096	0.000	0.000	0.000	0.000
255	A	264	PRO	0	0.097	0.033	22.762	0.003	0.003	0.000	0.000	0.000	0.000
256	A	265	GLY	0	0.028	0.030	22.595	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	266	LEU	0	0.015	0.003	19.604	0.002	0.002	0.000	0.000	0.000	0.000
258	A	267	ASN	0	0.020	0.007	18.248	0.021	0.021	0.000	0.000	0.000	0.000
259	A	268	ARG	1	0.939	0.954	17.046	0.037	0.037	0.000	0.000	0.000	0.000
260	A	269	VAL	0	-0.025	0.001	15.939	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	270	ILE	0	0.004	-0.009	13.082	0.019	0.019	0.000	0.000	0.000	0.000
262	A	271	ARG	1	0.841	0.904	12.385	0.148	0.148	0.000	0.000	0.000	0.000
263	A	272	ALA	0	-0.022	-0.002	11.806	-0.072	-0.072	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.041	0.002	10.598	-0.043	-0.043	0.000	0.000	0.000	0.000
265	A	274	TYR	0	0.055	0.035	7.249	0.056	0.056	0.000	0.000	0.000	0.000
266	A	275	ALA	0	0.031	0.011	6.696	-0.274	-0.274	0.000	0.000	0.000	0.000
267	A	276	LEU	0	-0.044	0.001	7.223	-0.297	-0.297	0.000	0.000	0.000	0.000
268	A	277	LEU	0	-0.076	-0.027	3.584	-0.210	0.204	0.004	-0.052	-0.365	0.000
269	A	278	ASN	0	-0.056	-0.051	2.046	-6.159	-4.346	4.708	-2.748	-3.773	-0.025
270	A	279	LEU	0	-0.049	-0.009	1.864	-3.670	-4.772	7.207	-2.613	-3.493	-0.010
271	A	280	GLN	0	0.040	0.022	5.060	0.417	0.486	-0.001	-0.002	-0.066	0.000
272	A	281	THR	0	-0.010	-0.009	7.903	-0.070	-0.070	0.000	0.000	0.000	0.000
273	A	282	TYR	0	-0.020	-0.001	10.656	0.043	0.043	0.000	0.000	0.000	0.000
274	A	283	PHE	0	0.035	0.006	13.130	0.003	0.003	0.000	0.000	0.000	0.000
275	A	284	THR	0	-0.010	0.019	16.033	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	285	ALA	0	0.021	-0.001	18.527	0.008	0.008	0.000	0.000	0.000	0.000
277	A	286	GLY	0	0.011	0.008	21.953	0.003	0.003	0.000	0.000	0.000	0.000
278	A	287	VAL	0	0.028	-0.005	25.160	0.001	0.001	0.000	0.000	0.000	0.000
279	A	288	LYS	1	0.848	0.926	24.894	0.088	0.088	0.000	0.000	0.000	0.000
280	A	289	GLU	-1	-0.964	-0.989	19.471	-0.155	-0.155	0.000	0.000	0.000	0.000
281	A	290	VAL	0	0.055	0.040	19.795	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	291	ARG	1	0.930	0.978	13.644	0.238	0.238	0.000	0.000	0.000	0.000
283	A	292	ALA	0	-0.001	0.014	12.933	-0.024	-0.024	0.000	0.000	0.000	0.000
284	A	293	TRP	0	-0.027	-0.028	10.939	0.028	0.028	0.000	0.000	0.000	0.000
285	A	294	THR	0	0.038	0.001	4.578	-0.005	0.058	-0.001	-0.002	-0.060	0.000
286	A	295	VAL	0	-0.053	-0.016	5.449	0.013	0.013	0.000	0.000	0.000	0.000
287	A	296	SER	0	0.023	0.009	2.100	0.103	-0.780	4.779	-1.309	-2.587	0.003
288	A	297	VAL	0	0.022	0.001	3.343	0.797	1.145	0.008	0.030	-0.386	0.000
289	A	298	GLY	0	0.002	0.004	4.358	-0.260	-0.146	-0.001	-0.011	-0.102	0.000
290	A	299	ALA	0	-0.065	-0.018	6.757	0.298	0.298	0.000	0.000	0.000	0.000
291	A	300	THR	0	0.084	0.032	7.789	0.009	0.009	0.000	0.000	0.000	0.000
292	A	301	ALA	0	0.008	0.012	11.421	-0.037	-0.037	0.000	0.000	0.000	0.000
293	A	302	PRO	0	0.000	-0.003	13.940	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	303	LYS	1	0.954	0.985	7.091	-0.063	-0.063	0.000	0.000	0.000	0.000
295	A	304	ALA	0	0.036	0.005	10.233	-0.054	-0.054	0.000	0.000	0.000	0.000
296	A	305	ALA	0	-0.018	-0.015	11.213	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	306	ALA	0	-0.063	-0.026	11.750	0.019	0.019	0.000	0.000	0.000	0.000
298	A	307	VAL	0	-0.031	-0.008	7.829	0.007	0.007	0.000	0.000	0.000	0.000
299	A	308	ILE	0	-0.049	-0.002	10.490	0.031	0.031	0.000	0.000	0.000	0.000
300	A	309	HIS	0	-0.002	0.000	13.924	0.028	0.028	0.000	0.000	0.000	0.000
301	A	310	THR	0	0.067	0.021	13.398	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	311	ASP	-1	-0.911	-0.958	15.655	-0.087	-0.087	0.000	0.000	0.000	0.000
303	A	312	PHE	0	-0.026	-0.024	16.128	0.019	0.019	0.000	0.000	0.000	0.000
304	A	313	GLU	-1	-0.970	-0.974	13.295	-0.052	-0.052	0.000	0.000	0.000	0.000
305	A	314	LYS	1	0.894	0.928	16.406	0.044	0.044	0.000	0.000	0.000	0.000
306	A	315	GLY	0	-0.001	0.005	20.085	0.007	0.007	0.000	0.000	0.000	0.000
307	A	316	PHE	0	-0.026	0.002	17.680	0.008	0.008	0.000	0.000	0.000	0.000
308	A	317	ILE	0	-0.081	-0.024	20.683	0.014	0.014	0.000	0.000	0.000	0.000
309	A	318	ARG	1	0.868	0.914	21.647	0.127	0.127	0.000	0.000	0.000	0.000
310	A	319	ALA	0	0.000	0.007	18.258	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	320	GLU	-1	-0.782	-0.886	20.408	-0.127	-0.127	0.000	0.000	0.000	0.000
312	A	321	VAL	0	0.013	0.013	18.175	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	322	ILE	0	-0.014	0.000	20.783	0.022	0.022	0.000	0.000	0.000	0.000
314	A	323	ALA	0	0.041	0.027	19.413	-0.022	-0.022	0.000	0.000	0.000	0.000
315	A	324	TYR	0	0.094	0.052	18.316	0.025	0.025	0.000	0.000	0.000	0.000
316	A	325	GLU	-1	-0.895	-0.974	19.694	-0.229	-0.229	0.000	0.000	0.000	0.000
317	A	326	ASP	-1	-0.875	-0.955	23.068	-0.146	-0.146	0.000	0.000	0.000	0.000
318	A	327	PHE	0	-0.056	-0.022	23.263	0.015	0.015	0.000	0.000	0.000	0.000
319	A	328	ILE	0	0.040	0.012	23.477	0.014	0.014	0.000	0.000	0.000	0.000
320	A	329	GLN	0	-0.019	0.003	26.371	0.012	0.012	0.000	0.000	0.000	0.000
321	A	330	PHE	0	-0.076	-0.054	28.485	0.011	0.011	0.000	0.000	0.000	0.000
322	A	331	ASN	0	-0.018	-0.002	29.550	0.007	0.007	0.000	0.000	0.000	0.000
323	A	332	GLY	0	0.068	0.044	27.221	0.006	0.006	0.000	0.000	0.000	0.000
324	A	333	GLU	-1	-0.953	-0.995	26.415	-0.133	-0.133	0.000	0.000	0.000	0.000
325	A	334	ASN	0	-0.042	-0.042	28.014	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	335	GLY	0	0.107	0.066	31.586	0.004	0.004	0.000	0.000	0.000	0.000
327	A	336	ALA	0	0.008	0.007	27.161	0.002	0.002	0.000	0.000	0.000	0.000
328	A	337	LYS	1	0.915	0.961	29.046	0.116	0.116	0.000	0.000	0.000	0.000
329	A	338	GLU	-1	-0.973	-0.962	30.627	-0.076	-0.076	0.000	0.000	0.000	0.000
330	A	339	ALA	0	-0.071	-0.015	30.899	0.004	0.004	0.000	0.000	0.000	0.000
331	A	340	GLY	0	-0.022	-0.020	30.811	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	341	LYS	1	0.825	0.901	25.897	0.125	0.125	0.000	0.000	0.000	0.000
333	A	342	TRP	0	-0.017	-0.004	25.090	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	343	ARG	1	0.865	0.953	18.511	0.242	0.242	0.000	0.000	0.000	0.000
335	A	344	LEU	0	-0.020	-0.030	23.684	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	345	GLU	-1	-0.820	-0.900	18.955	-0.193	-0.193	0.000	0.000	0.000	0.000
337	A	346	GLY	0	0.021	-0.014	19.888	0.006	0.006	0.000	0.000	0.000	0.000
338	A	347	LYS	1	0.882	0.931	17.496	0.083	0.083	0.000	0.000	0.000	0.000
339	A	348	ASP	-1	-0.887	-0.939	15.078	-0.117	-0.117	0.000	0.000	0.000	0.000
340	A	349	TYR	0	-0.099	-0.069	15.146	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	350	ILE	0	-0.016	-0.012	10.084	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	351	VAL	0	-0.012	-0.020	10.612	0.028	0.028	0.000	0.000	0.000	0.000
343	A	352	GLN	0	-0.048	-0.009	10.994	-0.100	-0.100	0.000	0.000	0.000	0.000
344	A	353	ASP	-1	-0.844	-0.912	11.500	-0.538	-0.538	0.000	0.000	0.000	0.000
345	A	354	GLY	0	0.032	0.010	12.547	0.076	0.076	0.000	0.000	0.000	0.000
346	A	355	ASP	-1	-0.821	-0.880	14.812	-0.321	-0.321	0.000	0.000	0.000	0.000
347	A	356	VAL	0	-0.016	-0.017	16.426	-0.022	-0.022	0.000	0.000	0.000	0.000
348	A	357	MET	0	-0.049	-0.031	13.924	0.020	0.020	0.000	0.000	0.000	0.000
349	A	358	HIS	0	-0.003	0.006	18.776	0.007	0.007	0.000	0.000	0.000	0.000
350	A	359	PHE	0	0.029	0.027	14.468	0.016	0.016	0.000	0.000	0.000	0.000
351	A	360	ARG	1	0.774	0.875	20.330	0.138	0.138	0.000	0.000	0.000	0.000
352	A	361	PHE	0	0.064	0.029	21.714	0.000	0.000	0.000	0.000	0.000	0.000
353	A	362	ASN	0	-0.027	-0.032	24.138	0.013	0.013	0.000	0.000	0.000	0.000
354	A	363	VAL	0	0.015	0.023	27.873	-0.007	-0.007	0.000	0.000	0.000	0.000

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