FMO DATABASE

FMODB ID: 3JY2L

Calculation Name: 5E71-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E71

Chain ID: A

ChEMBL ID:

UniProt ID: Q5JID5

Base Structure: X-ray

Registration Date: 2023-09-24

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	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4963452.4978
FMO2-HF: Nuclear repulsion	4835709.660305
FMO2-HF: Total energy	-127742.837495
FMO2-MP2: Total energy	-128120.465417

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.
-18.358	-6.449	13.124	-8.603	-16.429	-0.03

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 : 0.024 / q_NPA : 0.032

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	TYR	0	-0.054	-0.047	2.818	-2.067	2.243	0.318	-2.358	-2.271	-0.002
4	A	4	VAL	0	0.005	-0.010	5.411	-0.306	-0.306	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.815	-0.856	8.959	0.196	0.196	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.021	-0.017	11.897	-0.082	-0.082	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.023	-0.016	14.717	0.000	0.000	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.043	0.005	18.434	0.038	0.038	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.068	-0.028	20.107	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.001	-0.009	21.895	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.054	0.037	18.539	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.906	-0.952	17.789	0.322	0.322	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.020	-0.007	18.931	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.007	0.004	16.924	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.950	0.977	11.431	-1.013	-1.013	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.769	-0.856	14.694	0.401	0.401	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.779	-0.873	17.116	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.005	-0.007	10.489	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.891	0.940	12.859	-0.399	-0.399	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.004	0.005	13.868	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.026	-0.020	13.928	-0.054	-0.054	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.003	0.005	8.250	-0.100	-0.100	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.835	-0.905	11.658	0.199	0.199	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.086	-0.036	14.392	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.030	-0.015	11.784	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.079	-0.032	10.800	-0.124	-0.124	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.013	0.005	8.085	-0.050	-0.050	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.971	-0.986	7.438	0.839	0.839	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.061	-0.039	6.616	0.662	0.662	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.020	0.016	3.646	-0.530	0.001	0.021	-0.125	-0.427	0.000
31	A	31	GLY	0	-0.007	-0.007	6.403	-0.499	-0.493	-0.001	-0.001	-0.003	0.000
32	A	32	GLN	0	-0.036	-0.026	8.062	0.023	0.023	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.710	-0.805	10.712	0.651	0.651	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.079	0.014	12.205	-0.119	-0.119	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.044	-0.012	14.165	0.042	0.042	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.002	0.007	6.213	-0.114	-0.114	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.039	-0.025	8.284	0.220	0.220	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.895	0.929	2.700	-9.088	-9.594	4.703	-1.095	-3.101	0.013
39	A	39	VAL	0	-0.032	-0.033	3.178	-0.536	0.597	0.090	-0.339	-0.884	0.000
40	A	40	ASP	-1	-0.860	-0.918	2.806	-3.206	-0.391	4.510	-2.748	-4.577	-0.027
41	A	41	ALA	0	0.028	0.001	3.180	-0.741	-0.877	0.041	0.552	-0.458	0.000
42	A	42	GLY	0	0.043	0.022	3.789	-1.957	-1.683	0.004	-0.135	-0.143	-0.001
43	A	43	GLU	-1	-0.887	-0.960	5.680	-1.108	-1.108	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.898	0.952	8.489	0.571	0.571	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.046	0.015	8.555	0.174	0.174	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.031	0.024	6.894	0.118	0.118	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.011	0.012	11.416	0.098	0.098	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.007	-0.002	13.573	0.087	0.087	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.022	0.007	8.546	0.089	0.089	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.801	-0.855	13.261	-0.591	-0.591	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.795	0.882	16.087	0.173	0.173	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.031	0.006	13.026	0.056	0.056	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.007	-0.011	17.562	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.111	-0.046	18.606	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.048	0.027	13.903	0.050	0.050	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.023	0.001	15.131	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.792	-0.870	12.084	-0.585	-0.585	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.021	-0.031	8.977	0.119	0.119	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.031	0.003	8.044	0.181	0.181	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.022	0.027	4.814	-0.483	-0.483	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.027	-0.023	2.272	0.353	1.708	2.611	-1.047	-2.919	0.004
62	A	62	LEU	0	-0.033	-0.025	2.602	-4.312	-2.433	0.829	-1.302	-1.406	-0.017
63	A	63	VAL	0	0.022	0.021	5.231	0.530	0.612	-0.001	-0.002	-0.079	0.000
64	A	64	GLU	-1	-0.800	-0.864	4.944	3.178	3.344	-0.001	-0.003	-0.161	0.000
65	A	65	ALA	0	-0.030	-0.008	7.494	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.788	-0.876	11.085	0.769	0.769	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.034	0.013	14.084	-0.050	-0.050	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.046	0.012	15.397	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.955	-0.968	16.984	0.027	0.027	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.767	-0.874	13.084	0.339	0.339	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.018	-0.018	10.790	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.049	-0.038	13.444	-0.089	-0.089	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.002	0.015	16.124	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.829	0.886	9.851	-0.420	-0.420	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.020	-0.010	11.702	-0.089	-0.089	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.008	0.008	12.713	-0.075	-0.075	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.938	-0.960	13.031	-0.137	-0.137	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.061	-0.015	8.766	-0.060	-0.060	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.920	-0.944	10.999	-0.412	-0.412	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.036	-0.044	10.226	-0.309	-0.309	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.001	0.013	8.789	0.137	0.137	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.031	-0.025	12.054	-0.070	-0.070	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.902	0.960	12.229	1.115	1.115	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.020	-0.005	17.280	0.020	0.020	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.064	-0.034	20.069	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.026	0.018	17.236	-0.040	-0.040	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.891	0.936	18.498	0.322	0.322	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.027	0.023	15.549	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.888	-0.942	16.340	-0.250	-0.250	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.001	-0.013	15.870	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.829	-0.902	14.432	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.015	-0.021	15.687	0.043	0.043	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.005	0.026	12.429	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.000	-0.010	17.653	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.024	-0.022	15.228	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	96	CYS	0	-0.102	-0.021	12.099	0.100	0.100	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.875	0.945	16.008	-0.409	-0.409	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.051	-0.053	15.347	-0.052	-0.052	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.862	-0.929	19.382	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.006	-0.009	17.161	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.049	0.033	20.286	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.846	-0.922	23.510	-0.065	-0.065	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.000	-0.002	15.865	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.020	0.000	18.852	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.854	0.922	19.912	0.064	0.064	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.875	0.940	20.197	0.034	0.034	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.066	0.029	13.237	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.004	-0.001	17.572	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.013	-0.009	19.465	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.014	0.011	16.368	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.020	0.006	13.834	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.088	-0.053	17.611	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.009	0.000	20.873	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.029	-0.021	14.732	-0.048	-0.048	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.004	0.017	19.505	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.016	0.010	15.971	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.985	0.988	20.785	0.336	0.336	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.054	0.014	21.445	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.002	0.002	22.911	0.041	0.041	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.047	0.015	23.214	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.039	-0.006	24.902	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.873	0.913	24.447	0.303	0.303	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.033	0.007	19.897	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.845	-0.919	20.222	-0.346	-0.346	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.018	0.006	14.027	-0.076	-0.076	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.051	-0.036	15.599	0.067	0.067	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.012	0.014	12.308	-0.121	-0.121	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.725	0.851	11.453	0.462	0.462	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.007	-0.008	11.226	-0.100	-0.100	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.006	-0.030	10.334	0.019	0.019	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.033	0.009	13.631	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.942	-0.982	13.985	0.564	0.564	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.768	0.857	7.618	-1.284	-1.284	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.023	0.000	11.531	-0.087	-0.087	0.000	0.000	0.000	0.000
135	A	136	TYR	0	-0.030	-0.042	6.101	0.249	0.249	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.008	0.004	8.007	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.050	0.023	7.196	-0.388	-0.388	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.018	-0.001	8.174	0.441	0.441	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.821	0.917	9.472	0.186	0.186	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.053	-0.019	7.984	0.018	0.018	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.815	0.882	12.127	0.689	0.689	0.000	0.000	0.000	0.000
142	A	143	TYR	0	0.013	0.013	14.319	0.016	0.016	0.000	0.000	0.000	0.000
143	A	144	PHE	0	-0.024	-0.016	14.042	0.014	0.014	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.784	-0.880	18.867	-0.142	-0.142	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.026	-0.001	21.650	0.018	0.018	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.883	0.927	24.090	0.184	0.184	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.829	-0.910	24.662	-0.175	-0.175	0.000	0.000	0.000	0.000
148	A	149	PHE	0	-0.015	-0.019	21.451	0.015	0.015	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.794	-0.880	26.905	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.858	0.914	28.897	0.151	0.151	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.830	0.910	25.231	0.119	0.119	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.816	0.887	30.281	0.041	0.041	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.002	-0.004	33.279	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	HIS	0	-0.011	-0.013	35.371	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	HIS	0	-0.021	0.001	34.191	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.818	0.925	32.756	0.040	0.040	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.027	0.018	38.344	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.011	0.025	41.101	0.005	0.005	0.000	0.000	0.000	0.000
159	A	160	PHE	0	0.046	0.023	40.041	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.941	0.949	40.492	0.024	0.024	0.000	0.000	0.000	0.000
161	A	162	PRO	0	-0.020	0.000	39.293	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.000	-0.018	38.502	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.048	0.002	33.558	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.059	0.054	29.534	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	HIS	0	-0.014	-0.018	26.687	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.029	0.010	27.554	0.006	0.006	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.898	0.935	19.124	0.089	0.089	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.004	0.004	23.550	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.027	-0.016	25.591	0.008	0.008	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.876	0.932	21.337	0.150	0.150	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.016	0.015	21.441	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.035	-0.018	22.378	0.015	0.015	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.023	0.012	24.186	0.007	0.007	0.000	0.000	0.000	0.000
174	A	175	ASN	0	0.000	-0.014	19.376	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.016	0.006	20.080	0.011	0.011	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.088	-0.060	21.966	0.015	0.015	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.805	0.884	17.873	-0.103	-0.103	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.019	0.036	21.399	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.039	-0.028	20.742	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.709	0.817	23.387	0.018	0.018	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.797	-0.884	27.033	-0.037	-0.037	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.005	-0.001	27.006	0.008	0.008	0.000	0.000	0.000	0.000
183	A	184	LEU	0	0.004	0.009	30.291	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.761	-0.881	33.009	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	PRO	0	-0.013	-0.023	34.861	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	187	PHE	0	-0.026	-0.031	37.435	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	MET	0	0.015	0.058	36.763	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.027	0.024	37.417	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.017	-0.035	38.462	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.059	0.029	36.195	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	192	GLY	0	-0.046	-0.018	33.203	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.020	0.013	29.370	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.038	0.016	29.868	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	195	ILE	0	-0.002	0.003	30.648	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.785	-0.857	26.136	-0.113	-0.113	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.023	0.010	26.494	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.039	0.012	27.137	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.068	-0.036	26.545	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.103	-0.038	21.370	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.019	0.003	23.762	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.082	-0.021	24.168	0.005	0.005	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.881	0.940	27.675	0.064	0.064	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.063	-0.026	30.764	0.008	0.008	0.000	0.000	0.000	0.000
204	A	205	TYR	0	0.031	0.005	32.990	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.039	-0.002	35.474	0.003	0.003	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.040	-0.007	37.953	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.737	-0.844	40.665	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	209	ILE	0	0.029	0.021	43.320	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.806	0.865	42.442	0.004	0.004	0.000	0.000	0.000	0.000
210	A	211	PRO	0	0.057	0.024	46.560	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.845	-0.935	47.477	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	213	MET	0	-0.098	-0.034	42.853	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.021	-0.009	42.875	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.897	-0.937	43.448	-0.040	-0.040	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.010	-0.027	43.553	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.022	-0.027	38.814	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.759	-0.859	38.918	-0.053	-0.053	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.058	-0.012	40.215	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.047	-0.043	37.182	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.007	-0.004	34.068	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.885	0.934	35.805	0.045	0.045	0.000	0.000	0.000	0.000
222	A	223	HIS	0	-0.062	-0.018	36.312	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	224	TYR	0	-0.037	-0.029	32.210	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.012	0.014	32.260	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.024	0.000	31.332	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.958	0.960	32.841	0.112	0.112	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.896	-0.943	32.720	-0.071	-0.071	0.000	0.000	0.000	0.000
228	A	229	TYR	0	-0.019	-0.029	34.171	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.041	-0.018	36.565	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.000	0.001	37.753	0.003	0.003	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.880	0.939	41.022	0.018	0.018	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.014	0.013	43.737	0.002	0.002	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.000	-0.018	46.064	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.786	-0.864	45.867	0.011	0.011	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.053	0.033	41.072	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	THR	0	-0.139	-0.099	42.059	0.003	0.003	0.000	0.000	0.000	0.000
237	A	238	ARG	1	0.827	0.893	44.505	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.051	0.019	38.554	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.767	-0.871	42.525	0.013	0.013	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.823	-0.891	43.642	0.003	0.003	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.075	-0.022	43.344	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	243	PHE	0	-0.074	-0.051	40.383	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	244	PRO	0	0.036	0.027	41.926	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.916	-0.945	42.548	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.777	0.869	33.495	0.021	0.021	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.876	0.939	35.079	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	248	PHE	0	0.013	-0.008	32.928	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.697	-0.822	25.825	-0.040	-0.040	0.000	0.000	0.000	0.000
249	A	250	ALA	0	-0.005	-0.008	27.038	0.010	0.010	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.023	-0.010	29.170	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	252	ALA	0	0.014	0.007	28.342	0.010	0.010	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.067	-0.063	30.450	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.769	-0.874	32.896	0.034	0.034	0.000	0.000	0.000	0.000
254	A	255	PRO	0	-0.027	0.013	34.624	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	256	PRO	0	-0.006	0.005	38.148	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	TYR	0	-0.029	-0.029	34.974	0.007	0.007	0.000	0.000	0.000	0.000
257	A	266	ARG	1	0.880	0.930	47.804	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	267	LYS	1	0.887	0.930	49.642	-0.027	-0.027	0.000	0.000	0.000	0.000
259	A	268	ARG	1	0.827	0.871	42.479	-0.044	-0.044	0.000	0.000	0.000	0.000
260	A	269	ASP	-1	-0.786	-0.889	43.850	0.045	0.045	0.000	0.000	0.000	0.000
261	A	270	GLU	-1	-0.903	-0.944	44.382	0.027	0.027	0.000	0.000	0.000	0.000
262	A	271	LEU	0	-0.024	-0.011	43.286	0.000	0.000	0.000	0.000	0.000	0.000
263	A	272	TYR	0	0.007	-0.030	40.283	0.000	0.000	0.000	0.000	0.000	0.000
264	A	273	ARG	1	0.860	0.904	40.747	-0.045	-0.045	0.000	0.000	0.000	0.000
265	A	274	LYS	1	0.934	0.957	42.204	-0.024	-0.024	0.000	0.000	0.000	0.000
266	A	275	ALA	0	0.037	0.024	40.095	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	276	LEU	0	0.002	0.010	35.722	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	277	ARG	1	0.940	0.970	38.445	-0.040	-0.040	0.000	0.000	0.000	0.000
269	A	278	SER	0	-0.028	-0.022	40.575	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	279	ILE	0	0.033	-0.001	34.662	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	280	TYR	0	0.004	0.009	34.442	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	281	ASN	0	-0.026	-0.020	36.899	0.003	0.003	0.000	0.000	0.000	0.000
273	A	282	VAL	0	-0.027	-0.001	36.723	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	283	LEU	0	-0.019	0.013	31.113	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	284	GLU	-1	-0.773	-0.858	29.994	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	285	ASP	-1	-0.872	-0.934	31.788	0.044	0.044	0.000	0.000	0.000	0.000
277	A	286	GLY	0	-0.025	-0.011	28.063	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	287	GLY	0	0.020	0.017	26.926	0.003	0.003	0.000	0.000	0.000	0.000
279	A	288	ARG	1	0.805	0.891	20.595	-0.122	-0.122	0.000	0.000	0.000	0.000
280	A	289	LEU	0	-0.017	-0.006	27.902	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	290	ALA	0	-0.012	0.006	26.689	0.014	0.014	0.000	0.000	0.000	0.000
282	A	291	ILE	0	0.017	0.014	28.704	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	292	ALA	0	-0.026	-0.013	31.020	0.012	0.012	0.000	0.000	0.000	0.000
284	A	293	PHE	0	0.009	-0.010	32.717	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	294	PRO	0	0.017	0.006	35.137	0.006	0.006	0.000	0.000	0.000	0.000
286	A	295	THR	0	-0.004	-0.012	34.675	0.000	0.000	0.000	0.000	0.000	0.000
287	A	296	ASP	-1	-0.826	-0.875	37.122	0.054	0.054	0.000	0.000	0.000	0.000
288	A	297	PHE	0	0.003	0.016	38.101	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	298	ASN	0	0.003	-0.002	38.010	0.009	0.009	0.000	0.000	0.000	0.000
290	A	299	GLY	0	0.023	-0.004	35.458	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	300	LYS	1	0.829	0.893	31.150	-0.132	-0.132	0.000	0.000	0.000	0.000
292	A	301	ALA	0	0.017	0.006	34.211	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	302	GLU	-1	-0.807	-0.878	37.437	0.051	0.051	0.000	0.000	0.000	0.000
294	A	303	ALA	0	0.004	0.002	34.288	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	304	GLU	-1	-0.745	-0.834	32.045	0.121	0.121	0.000	0.000	0.000	0.000
296	A	305	ALA	0	-0.028	0.003	35.777	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	306	VAL	0	-0.137	-0.071	37.327	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	307	GLY	0	0.047	0.032	36.587	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	308	PHE	0	-0.066	-0.021	31.827	0.002	0.002	0.000	0.000	0.000	0.000
300	A	309	ARG	1	0.916	0.951	24.399	-0.147	-0.147	0.000	0.000	0.000	0.000
301	A	310	THR	0	-0.055	-0.075	27.815	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	311	LEU	0	-0.058	-0.023	22.953	0.014	0.014	0.000	0.000	0.000	0.000
303	A	312	GLY	0	0.030	0.026	23.345	0.030	0.030	0.000	0.000	0.000	0.000
304	A	313	ARG	1	0.906	0.949	24.857	-0.161	-0.161	0.000	0.000	0.000	0.000
305	A	314	TYR	0	-0.011	-0.030	21.145	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	315	TYR	0	-0.049	-0.049	26.687	-0.018	-0.018	0.000	0.000	0.000	0.000
307	A	316	GLN	0	0.087	0.037	28.247	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	317	ARG	1	0.847	0.932	30.453	-0.071	-0.071	0.000	0.000	0.000	0.000
309	A	318	VAL	0	-0.053	-0.020	33.118	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	319	HIS	0	0.056	0.012	35.199	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	320	LYS	1	0.960	0.965	38.210	-0.027	-0.027	0.000	0.000	0.000	0.000
312	A	321	SER	0	-0.006	0.002	40.732	0.002	0.002	0.000	0.000	0.000	0.000
313	A	322	LEU	0	-0.004	0.011	37.695	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	323	GLU	-1	-0.797	-0.858	35.381	0.076	0.076	0.000	0.000	0.000	0.000
315	A	324	ARG	1	0.870	0.913	31.941	-0.043	-0.043	0.000	0.000	0.000	0.000
316	A	325	TYR	0	-0.009	-0.004	30.685	0.011	0.011	0.000	0.000	0.000	0.000
317	A	326	PHE	0	0.010	0.002	27.151	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	327	TYR	0	-0.010	-0.017	28.114	0.020	0.020	0.000	0.000	0.000	0.000
319	A	328	VAL	0	0.026	0.015	23.709	-0.013	-0.013	0.000	0.000	0.000	0.000
320	A	329	PHE	0	-0.031	-0.020	26.836	0.015	0.015	0.000	0.000	0.000	0.000
321	A	330	GLU	-1	-0.740	-0.858	24.532	0.126	0.126	0.000	0.000	0.000	0.000
322	A	331	LYS	1	0.847	0.935	28.622	-0.032	-0.032	0.000	0.000	0.000	0.000

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