FMO DATABASE

FMODB ID: LN9Y9

Calculation Name: 3M70-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M70

Chain ID: A

ChEMBL ID:

UniProt ID: P45134

Base Structure: X-ray

Registration Date: 2023-09-23

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	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3939809.801235
FMO2-HF: Nuclear repulsion	3822468.380955
FMO2-HF: Total energy	-117341.42028
FMO2-MP2: Total energy	-117678.547566

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.
-18.759	-10.62	5.468	-6.187	-7.42	-0.043

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 : 0.072 / q_NPA : 0.019

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	ASN	0	-0.025	-0.022	3.890	-2.217	-0.685	-0.009	-0.674	-0.849	0.002
4	A	4	GLU	-1	-0.915	-0.955	2.162	-16.609	-11.388	5.450	-5.271	-5.401	-0.044
5	A	5	LEU	0	-0.032	-0.005	3.712	-0.433	0.168	0.014	-0.100	-0.514	0.000
6	A	6	ILE	0	-0.016	-0.005	6.641	0.204	0.204	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.042	-0.015	10.268	-0.096	-0.096	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.045	0.022	11.918	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.957	0.971	15.137	0.138	0.138	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.007	-0.008	16.120	0.025	0.025	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.045	0.000	18.293	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.020	0.007	20.638	0.024	0.024	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.005	-0.007	22.869	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.028	-0.019	19.443	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.056	0.009	24.868	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.951	0.970	27.333	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.894	-0.946	28.949	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.055	-0.015	27.573	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.005	0.023	22.042	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.000	0.002	23.252	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.048	0.006	24.820	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.014	-0.004	21.059	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.043	-0.030	18.067	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.020	-0.007	21.344	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.877	-0.926	23.643	-0.090	-0.090	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.845	0.927	21.379	0.177	0.177	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.048	-0.024	17.621	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.009	0.003	14.620	0.011	0.011	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.006	0.004	10.936	0.027	0.027	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.991	0.991	13.546	0.295	0.295	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.133	0.057	11.319	-0.069	-0.069	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.055	0.033	8.596	0.082	0.082	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.044	-0.016	9.297	0.026	0.026	0.000	0.000	0.000	0.000
34	A	34	TRP	0	0.031	0.027	3.657	-0.388	0.154	0.015	-0.125	-0.431	-0.001
35	A	35	GLY	0	-0.010	-0.004	8.119	0.124	0.124	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.960	0.985	10.250	-0.511	-0.511	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.025	0.009	11.781	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.001	-0.004	14.961	0.085	0.085	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.014	-0.003	17.421	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.016	-0.017	20.748	0.026	0.026	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.955	0.973	23.502	-0.102	-0.102	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.064	0.049	25.882	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.940	0.955	24.738	-0.075	-0.075	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.020	0.019	19.166	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.852	0.937	22.405	0.015	0.015	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.011	-0.014	14.213	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.015	-0.021	19.849	0.011	0.011	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.819	-0.897	15.164	-0.135	-0.135	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.059	-0.025	17.942	0.019	0.019	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.057	0.030	18.437	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.920	-0.965	20.446	-0.270	-0.270	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.044	-0.025	21.369	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.027	-0.018	23.223	0.014	0.014	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.866	-0.914	24.370	-0.110	-0.110	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.043	-0.040	22.737	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.006	0.012	18.209	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.022	-0.020	18.747	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.854	-0.925	20.584	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	59	HIS	1	0.768	0.863	16.548	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.016	0.008	20.651	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.014	-0.010	16.032	0.018	0.018	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.005	-0.015	20.979	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.022	0.013	21.086	0.018	0.018	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.921	-0.954	21.318	0.229	0.229	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.066	-0.019	18.264	0.013	0.013	0.000	0.000	0.000	0.000
66	A	66	HIS	0	0.011	0.006	10.317	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.039	-0.015	13.078	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.021	-0.005	9.286	0.091	0.091	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.007	-0.013	5.870	-0.142	-0.142	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.009	0.001	8.227	-0.109	-0.109	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.867	-0.949	4.955	-2.077	-2.006	-0.001	-0.001	-0.069	0.000
72	A	72	PRO	0	-0.022	-0.013	6.559	0.203	0.203	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.083	-0.052	9.482	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.019	0.026	11.333	0.060	0.060	0.000	0.000	0.000	0.000
75	A	75	TRP	0	0.010	0.004	13.122	0.053	0.053	0.000	0.000	0.000	0.000
76	A	76	HIS	1	0.861	0.935	14.860	0.218	0.218	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.953	0.992	17.842	0.069	0.069	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.030	-0.017	18.356	0.012	0.012	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.802	-0.908	21.226	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.014	0.008	24.337	0.013	0.013	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.054	-0.027	26.377	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.066	-0.051	28.053	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.828	-0.942	29.668	0.028	0.028	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.920	-0.938	30.431	0.078	0.078	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.052	-0.024	23.541	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.929	-0.963	25.728	0.079	0.079	0.000	0.000	0.000	0.000
87	A	87	CYS	0	-0.037	-0.011	20.338	0.015	0.015	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.026	0.026	18.819	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.026	0.013	14.198	0.017	0.017	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.011	0.004	14.571	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.022	-0.024	12.207	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.025	-0.001	8.313	0.104	0.104	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.036	-0.004	8.202	-0.088	-0.088	0.000	0.000	0.000	0.000
94	A	94	LYS	1	1.044	1.034	4.065	3.566	3.738	-0.001	-0.016	-0.156	0.000
95	A	95	LYS	1	1.015	0.998	8.403	0.411	0.411	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.895	-0.950	9.451	-1.376	-1.376	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.914	-0.947	10.647	-0.908	-0.908	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.110	-0.103	13.156	0.080	0.080	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.070	0.029	14.632	0.042	0.042	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.017	-0.002	16.590	0.021	0.021	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.760	0.863	11.870	0.647	0.647	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.788	0.889	16.423	0.131	0.131	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.074	-0.077	18.579	0.032	0.032	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.039	-0.002	20.415	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.035	0.028	20.289	0.012	0.012	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.044	-0.034	21.000	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.015	0.011	17.587	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.017	-0.006	16.142	0.046	0.046	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.018	0.013	17.947	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.061	0.016	16.110	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.818	-0.916	16.738	-0.428	-0.428	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.032	-0.018	17.588	0.024	0.024	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.027	-0.010	11.996	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.905	-0.964	13.748	-0.744	-0.744	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.006	-0.010	15.214	0.039	0.039	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.017	0.010	13.883	0.046	0.046	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.848	0.936	9.631	1.140	1.140	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.035	-0.007	12.845	0.072	0.072	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.050	-0.005	16.177	0.060	0.060	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.026	0.032	15.673	-0.030	-0.030	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.001	-0.020	14.885	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.032	-0.006	17.824	0.018	0.018	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.861	0.932	21.559	0.033	0.033	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.018	-0.014	21.153	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.029	-0.013	24.546	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.786	-0.876	24.891	-0.208	-0.208	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.004	-0.016	26.694	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.010	0.004	30.153	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.031	-0.005	26.831	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.041	0.023	27.109	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.041	-0.041	26.657	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.057	0.034	25.219	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.913	0.970	20.983	0.283	0.283	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.003	-0.017	20.085	-0.057	-0.057	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.004	-0.030	20.021	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.006	-0.003	20.233	0.011	0.011	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.017	0.016	11.496	0.038	0.038	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.029	0.004	15.971	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.003	0.008	17.480	0.029	0.029	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.028	-0.012	13.715	0.022	0.022	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.108	-0.061	11.653	0.016	0.016	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.019	-0.001	14.257	0.026	0.026	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.100	-0.058	15.084	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.897	-0.943	19.429	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.028	-0.011	21.406	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.036	-0.011	24.381	0.017	0.017	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.013	-0.036	25.881	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	TRP	0	0.002	-0.001	28.547	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.788	-0.911	31.510	-0.142	-0.142	0.000	0.000	0.000	0.000
150	A	150	HIS	0	0.027	0.018	33.484	0.013	0.013	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.029	-0.006	34.519	0.010	0.010	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.872	-0.957	34.994	-0.071	-0.071	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.025	0.008	34.972	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.076	-0.032	30.987	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.036	0.016	30.596	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.005	0.009	31.521	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.003	0.008	24.775	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.006	0.003	25.157	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.028	0.011	27.223	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.831	-0.908	28.844	-0.071	-0.071	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.052	-0.047	23.161	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.847	0.919	24.022	0.064	0.064	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.955	-0.960	24.812	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.845	0.927	24.494	0.095	0.095	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.762	-0.818	19.171	-0.097	-0.097	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.070	-0.017	20.924	0.008	0.008	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.017	0.000	19.021	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.012	-0.005	22.822	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.027	0.013	22.702	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.019	0.000	26.326	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.017	-0.032	28.746	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.002	-0.003	31.203	0.008	0.008	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.006	0.007	34.233	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.002	-0.006	35.294	0.007	0.007	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.810	-0.904	37.352	-0.087	-0.087	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.007	-0.007	33.835	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	ASN	0	0.030	0.003	37.179	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.012	-0.004	40.397	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.094	-0.031	38.654	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.003	0.004	39.288	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.014	0.007	33.203	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.069	-0.036	36.084	0.008	0.008	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.849	-0.909	32.599	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.016	0.007	32.386	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	185	TYR	0	0.005	-0.011	27.697	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.769	-0.886	24.419	-0.049	-0.049	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.010	-0.012	19.838	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.012	0.011	24.824	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.005	0.013	22.651	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.018	-0.018	25.516	0.013	0.013	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.022	0.017	23.542	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.036	-0.017	25.959	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.040	0.003	28.504	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.075	0.025	31.757	0.010	0.010	0.000	0.000	0.000	0.000
195	A	195	MET	0	-0.020	0.009	30.477	0.009	0.009	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.048	-0.035	33.231	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.007	0.033	35.128	0.008	0.008	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.053	0.030	38.799	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.980	0.988	41.236	0.106	0.106	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.960	-0.982	43.007	-0.068	-0.068	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.884	0.935	42.049	0.073	0.073	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.016	0.023	37.765	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.011	0.001	39.081	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.026	-0.018	40.571	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.015	0.017	35.645	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.043	0.022	34.847	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.911	0.979	36.023	0.059	0.059	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.034	0.022	37.471	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	MET	0	0.004	-0.004	30.570	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.857	0.938	32.996	0.092	0.092	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.929	-0.983	34.244	-0.055	-0.055	0.000	0.000	0.000	0.000
212	A	212	HIS	1	0.803	0.922	33.995	0.063	0.063	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.031	0.033	28.628	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.026	-0.031	28.377	0.008	0.008	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.019	0.000	29.937	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.032	-0.013	27.804	0.008	0.008	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.029	0.024	25.782	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	218	TYR	0	0.027	-0.002	21.851	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.043	-0.029	25.618	0.012	0.012	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.005	0.004	21.090	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.004	-0.001	25.239	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.008	0.008	24.253	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.020	-0.013	27.578	0.008	0.008	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.001	0.008	31.105	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.036	0.000	32.786	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.015	-0.006	35.355	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.036	-0.012	37.090	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.877	-0.945	39.883	-0.103	-0.103	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.923	-0.955	39.112	-0.127	-0.127	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.109	-0.066	34.773	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.024	0.031	37.870	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	CYS	0	-0.042	-0.021	35.850	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.010	0.000	35.142	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.039	-0.035	34.868	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.017	0.014	38.706	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.027	-0.024	33.919	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.033	-0.030	39.310	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	PHE	0	-0.046	-0.022	36.638	0.007	0.007	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.023	-0.011	36.601	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.013	0.003	33.368	0.008	0.008	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.049	0.018	37.468	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.950	-0.988	37.256	-0.134	-0.134	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.026	-0.031	36.220	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.902	-0.941	37.223	-0.108	-0.108	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.022	-0.010	30.428	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.976	0.981	31.796	0.151	0.151	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.886	-0.958	34.333	-0.086	-0.086	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.023	-0.003	35.832	0.010	0.010	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.059	-0.042	31.488	0.005	0.005	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.966	1.001	33.786	0.077	0.077	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.910	-0.952	35.977	-0.082	-0.082	0.000	0.000	0.000	0.000
252	A	252	TRP	0	-0.068	-0.040	28.953	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-1.002	-0.999	26.537	-0.112	-0.112	0.000	0.000	0.000	0.000
254	A	254	PHE	0	-0.025	-0.015	27.874	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.012	-0.008	21.238	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.843	-0.926	22.596	-0.321	-0.321	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.082	-0.086	24.720	0.019	0.019	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.034	0.004	24.795	0.009	0.009	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.712	-0.838	28.556	-0.155	-0.155	0.000	0.000	0.000	0.000
260	A	260	ASN	0	0.013	0.008	24.999	0.028	0.028	0.000	0.000	0.000	0.000
261	A	261	MET	0	-0.032	-0.015	28.669	0.007	0.007	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.024	0.017	25.894	-0.024	-0.024	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.934	-0.986	24.369	-0.300	-0.300	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.022	0.001	25.981	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	265	HIS	0	0.015	-0.021	21.472	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.953	0.981	26.441	0.156	0.156	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.003	-0.001	29.024	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.880	-0.924	31.529	-0.166	-0.166	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.928	-1.078	33.761	-0.149	-0.149	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.052	-0.046	34.152	0.013	0.013	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.034	0.141	32.205	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.105	-0.055	29.411	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.899	0.958	21.938	0.341	0.341	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.026	0.022	28.977	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.958	0.982	28.338	0.236	0.236	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.002	0.000	30.601	0.017	0.017	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.951	0.978	30.532	0.166	0.166	0.000	0.000	0.000	0.000
278	A	278	PHE	0	-0.034	-0.024	28.048	0.008	0.008	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.044	0.028	29.689	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.000	-0.002	23.906	0.007	0.007	0.000	0.000	0.000	0.000
281	A	281	MET	0	-0.037	-0.013	26.864	0.008	0.008	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.011	0.016	20.546	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.019	0.010	24.726	0.006	0.006	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.907	0.942	24.540	0.083	0.083	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.854	0.948	27.329	0.072	0.072	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.977	0.990	30.227	0.092	0.092	0.000	0.000	0.000	0.000

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