FMO DATABASE

FMODB ID: VRML1

Calculation Name: 2FSK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FSK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HKL4

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	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	326
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4542996.803561
FMO2-HF: Nuclear repulsion	4421916.339495
FMO2-HF: Total energy	-121080.464066
FMO2-MP2: Total energy	-121438.124917

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.
-13.005	-5.816	8.074	-5.572	-9.688	-0.038

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 : -0.043 / q_NPA : -0.025

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	VAL	0	0.012	0.010	3.359	-2.160	-0.212	0.068	-0.862	-1.154	0.000
4	A	4	VAL	0	-0.005	0.006	5.378	0.573	0.629	-0.001	-0.003	-0.051	0.000
5	A	5	GLY	0	-0.013	0.004	8.718	-0.100	-0.100	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.016	-0.022	11.836	0.086	0.086	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.881	-0.936	14.306	-0.349	-0.349	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.003	0.011	17.505	0.036	0.036	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.064	0.030	20.007	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.047	-0.043	23.541	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.038	-0.007	26.675	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.901	-0.955	24.300	-0.149	-0.149	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.005	-0.002	18.689	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.855	0.933	18.931	0.281	0.281	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.010	-0.001	13.114	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.058	-0.016	12.845	0.086	0.086	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.061	0.013	11.323	-0.138	-0.138	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.015	0.010	7.280	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.870	-0.939	9.551	0.032	0.032	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.038	-0.015	12.527	0.034	0.034	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.926	0.974	14.443	0.057	0.057	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.891	0.945	15.752	0.085	0.085	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.050	-0.012	16.321	0.041	0.041	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.019	-0.006	19.279	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.041	-0.014	18.842	0.030	0.030	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.019	0.014	23.787	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.007	-0.011	23.895	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.897	0.944	25.157	0.121	0.121	0.000	0.000	0.000	0.000
29	A	29	TRP	0	-0.024	-0.022	24.854	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.005	0.002	27.337	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.029	0.011	29.176	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.065	-0.024	29.367	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.874	-0.951	31.251	-0.081	-0.081	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.064	-0.002	30.957	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.844	-0.934	32.004	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.082	-0.035	31.475	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	TRP	0	0.079	0.019	24.525	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.007	0.003	26.704	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.011	-0.007	28.503	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.079	0.033	24.942	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.006	0.000	24.410	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.871	0.942	25.555	0.031	0.031	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.035	-0.032	27.614	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.049	0.033	23.175	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.043	-0.011	25.320	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.012	0.015	19.434	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.021	-0.053	21.945	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.031	0.011	18.715	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.840	-0.906	20.216	-0.179	-0.179	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.000	-0.004	22.184	0.013	0.013	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.030	-0.016	23.517	0.017	0.017	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.064	-0.003	26.372	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.046	-0.028	26.363	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.860	0.962	26.064	0.061	0.061	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.046	-0.020	20.776	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.034	0.024	25.875	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.016	-0.063	21.509	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.038	0.031	25.594	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.923	0.949	26.261	0.069	0.069	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.008	-0.019	29.124	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.029	0.058	28.625	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.002	-0.043	30.653	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.022	0.016	34.190	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.029	-0.043	36.588	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.038	0.027	33.666	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.105	-0.010	30.735	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.891	0.956	28.367	0.165	0.165	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.042	0.010	27.695	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.025	0.018	24.239	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.055	-0.035	26.605	0.020	0.020	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.014	-0.015	27.185	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.819	-0.899	23.886	-0.238	-0.238	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.048	0.022	20.440	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.908	0.978	21.224	0.223	0.223	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.029	0.013	15.349	0.018	0.018	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.040	0.027	18.568	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.067	-0.039	20.497	0.029	0.029	0.000	0.000	0.000	0.000
78	A	78	LYN	0	0.050	0.014	22.159	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.930	-0.982	24.122	-0.210	-0.210	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.044	0.036	20.002	0.010	0.010	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.030	0.028	16.677	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.034	-0.001	18.673	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.004	0.000	20.000	0.014	0.014	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.009	0.017	13.903	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.030	0.015	15.096	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.010	-0.010	16.209	0.015	0.015	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.000	0.001	15.183	0.025	0.025	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.007	-0.002	10.194	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	TRP	0	0.005	0.013	13.142	0.043	0.043	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.889	-0.935	15.892	-0.074	-0.074	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.125	-0.065	11.735	0.019	0.019	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.021	-0.001	13.557	0.037	0.037	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.005	-0.005	7.867	0.074	0.074	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.046	-0.043	11.369	-0.085	-0.085	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.026	-0.004	12.831	0.055	0.055	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.818	-0.891	15.594	0.269	0.269	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.003	-0.009	16.569	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.055	-0.034	11.777	0.023	0.023	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.048	-0.019	9.575	-0.050	-0.050	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.019	-0.010	5.711	0.219	0.219	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.850	-0.938	2.425	-5.719	-5.469	5.998	-2.520	-3.728	-0.020
102	A	102	LEU	0	-0.034	-0.022	2.761	-2.821	-0.571	0.614	-1.201	-1.663	-0.014
103	A	103	VAL	0	-0.007	-0.001	2.460	-1.327	-0.349	0.918	-0.385	-1.510	-0.001
104	A	104	ILE	0	-0.003	-0.003	4.687	0.288	0.304	-0.001	-0.006	-0.008	0.000
105	A	105	GLY	0	0.040	0.020	8.272	0.033	0.033	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.071	-0.078	10.371	0.115	0.115	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.055	-0.005	13.954	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.063	-0.029	17.402	0.018	0.018	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.068	0.038	20.922	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.058	0.020	24.378	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.010	0.005	25.407	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.012	-0.007	25.457	0.015	0.015	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.017	0.006	18.353	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.852	-0.943	21.924	-0.347	-0.347	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.052	-0.030	22.071	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.842	-0.937	21.623	-0.340	-0.340	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.042	-0.014	16.792	-0.052	-0.052	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.842	0.940	17.573	0.313	0.313	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.068	0.024	18.717	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.042	-0.009	16.330	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.960	0.968	12.795	0.730	0.730	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.904	-0.944	14.691	-0.449	-0.449	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.024	-0.018	16.770	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.034	-0.026	12.535	0.008	0.008	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.880	-0.941	9.713	-1.242	-1.242	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.066	-0.038	7.973	-0.083	-0.083	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.877	0.965	9.554	0.809	0.809	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.024	0.008	9.686	-0.107	-0.107	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.055	-0.018	11.711	0.079	0.079	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.028	0.007	13.424	0.033	0.033	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.010	-0.006	15.228	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.033	-0.008	17.672	0.035	0.035	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.049	0.006	20.709	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.059	-0.038	22.157	0.012	0.012	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.933	-0.965	23.696	0.028	0.028	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.024	-0.001	24.694	0.008	0.008	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.819	-0.895	17.975	0.076	0.076	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.003	-0.013	17.375	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.814	0.920	13.712	0.041	0.041	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.003	0.001	12.335	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.001	0.005	8.987	0.090	0.090	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.010	0.004	5.725	-0.045	-0.045	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.005	0.009	6.062	-0.383	-0.383	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.002	-0.009	2.405	-1.360	-0.202	0.446	-0.481	-1.123	-0.003
145	A	145	ARG	1	0.938	0.966	5.580	1.815	1.815	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.009	0.010	6.996	-0.066	-0.066	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.082	-0.039	8.598	0.119	0.119	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.002	0.013	11.174	0.010	0.010	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.902	0.944	13.992	0.577	0.577	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.051	0.019	17.348	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.015	0.003	20.694	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.032	0.013	22.014	0.021	0.021	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.031	0.000	19.285	0.011	0.011	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.006	0.010	17.908	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.013	0.005	18.791	0.009	0.009	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.035	0.014	21.659	0.017	0.017	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.012	-0.019	16.513	0.008	0.008	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.038	-0.005	18.011	0.020	0.020	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.010	-0.016	19.437	0.027	0.027	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.013	0.003	20.773	0.018	0.018	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.068	-0.040	16.516	0.047	0.047	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.076	-0.032	19.491	0.015	0.015	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.017	0.000	22.039	0.020	0.020	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.089	-0.039	24.718	0.008	0.008	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.025	-0.011	24.720	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.932	-0.965	26.069	-0.054	-0.054	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.033	-0.027	23.327	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.031	-0.009	27.532	0.013	0.013	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.034	-0.027	31.039	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.050	0.024	33.561	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.022	-0.012	31.489	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.033	0.025	29.475	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.001	-0.001	30.100	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.031	-0.022	25.496	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.011	0.004	28.690	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.906	-0.958	25.626	-0.194	-0.194	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.024	0.024	28.966	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.068	0.032	29.919	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.039	-0.036	30.539	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.963	0.952	32.227	0.139	0.139	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.013	0.040	29.745	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.007	-0.012	31.816	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.998	-0.990	26.966	-0.211	-0.211	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.041	0.017	29.557	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.013	0.000	24.674	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.009	-0.019	28.555	0.009	0.009	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.056	-0.016	23.356	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.050	0.010	27.804	0.024	0.024	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.019	0.004	27.120	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.051	-0.014	27.596	0.009	0.009	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.872	-0.956	25.155	-0.167	-0.167	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.070	-0.023	21.956	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.949	-0.962	22.785	-0.248	-0.248	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.022	-0.026	23.602	0.017	0.017	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.033	0.029	26.702	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.004	-0.002	28.520	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.939	-0.972	30.803	-0.146	-0.146	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.033	-0.010	33.237	0.009	0.009	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.026	0.004	29.523	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.026	-0.014	31.621	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.009	0.016	30.737	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.001	0.006	32.493	0.007	0.007	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.053	-0.030	34.558	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.031	0.003	35.974	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.034	0.045	34.833	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.042	0.027	33.773	0.008	0.008	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.015	-0.015	35.810	0.007	0.007	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.872	-0.940	37.343	-0.099	-0.099	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.026	0.017	39.790	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	ILE	0	0.003	0.001	36.628	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.033	-0.021	40.358	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.054	-0.026	42.715	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.024	0.017	43.725	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.017	-0.007	43.814	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.949	0.967	44.328	0.076	0.076	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.905	0.967	48.375	0.049	0.049	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.043	0.022	46.863	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.014	-0.018	49.498	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.897	0.949	51.299	0.051	0.051	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.928	-0.962	53.911	-0.042	-0.042	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.069	-0.024	52.041	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.007	0.009	54.513	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.045	-0.041	51.108	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.013	-0.001	45.569	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.023	0.022	43.940	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.006	-0.003	41.055	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.017	0.003	34.555	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.878	-0.950	35.161	-0.086	-0.086	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.025	-0.006	37.758	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.013	-0.009	41.142	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	GLN	0	0.006	-0.003	33.522	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.870	-0.939	38.785	-0.048	-0.048	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.013	0.001	39.919	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.027	-0.016	38.535	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.015	0.035	39.876	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	HIS	0	-0.034	-0.006	40.067	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.000	-0.002	44.746	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.037	0.035	43.566	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	MET	0	-0.042	-0.019	46.777	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.051	0.014	46.672	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.845	0.925	49.126	0.034	0.034	0.000	0.000	0.000	0.000
242	A	242	GLN	0	0.007	0.001	52.010	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.999	1.007	52.730	0.034	0.034	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.041	0.012	51.082	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.079	-0.034	47.916	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.032	0.002	47.329	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.045	0.029	46.141	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.058	0.025	45.801	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.921	-0.957	47.024	-0.038	-0.038	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.077	-0.033	49.023	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.077	-0.077	44.164	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.061	0.038	45.340	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.035	-0.003	46.214	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.068	-0.020	43.835	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.033	0.004	40.066	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.965	-0.966	42.364	-0.057	-0.057	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.931	-0.972	44.691	-0.072	-0.072	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.023	-0.010	37.876	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.023	0.009	39.915	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ASN	0	0.043	0.031	40.990	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.980	0.990	42.256	0.084	0.084	0.000	0.000	0.000	0.000
262	A	262	ILE	0	0.001	0.004	36.065	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ILE	0	0.018	0.006	39.154	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.980	-0.987	40.827	-0.070	-0.070	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.057	-0.037	39.441	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	266	ILE	0	0.024	0.014	35.605	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.898	0.948	38.798	0.069	0.069	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.032	-0.009	41.927	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.049	-0.029	37.745	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.013	0.011	35.515	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.895	0.950	39.379	0.097	0.097	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.037	0.010	42.637	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.845	-0.918	38.122	-0.090	-0.090	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.021	-0.002	38.678	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.929	-0.961	39.551	-0.066	-0.066	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.799	0.894	36.700	0.090	0.090	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.053	-0.010	34.359	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	THR	0	0.028	0.008	32.836	0.005	0.005	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.059	-0.024	30.841	0.003	0.003	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.006	0.015	32.548	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.007	-0.011	26.790	0.006	0.006	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.019	0.011	29.466	-0.012	-0.012	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.006	0.013	25.397	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.100	0.065	26.724	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	GLY	0	-0.031	-0.028	27.915	0.012	0.012	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.024	-0.022	30.037	0.011	0.011	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.006	-0.024	30.923	0.011	0.011	0.000	0.000	0.000	0.000
288	A	288	ASN	0	-0.044	-0.025	32.289	0.010	0.010	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.056	-0.018	33.750	0.007	0.007	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.005	-0.002	36.516	0.005	0.005	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.030	0.018	34.842	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.909	-0.954	35.669	-0.067	-0.067	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.819	0.898	38.211	0.065	0.065	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	-0.001	34.261	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.867	-0.930	38.419	-0.061	-0.061	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.906	-0.957	39.300	-0.060	-0.060	0.000	0.000	0.000	0.000
297	A	297	ILE	0	-0.078	-0.040	37.471	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.021	0.016	38.291	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	PRO	0	-0.008	-0.007	39.623	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.007	0.008	40.389	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	THR	0	-0.023	-0.011	35.850	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.031	0.011	34.006	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.035	0.017	28.890	0.006	0.006	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.835	0.913	31.965	0.058	0.058	0.000	0.000	0.000	0.000
305	A	305	ILE	0	0.040	0.022	26.478	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.946	0.978	26.081	0.049	0.049	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.093	0.027	27.835	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.905	-0.959	25.783	-0.070	-0.070	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.829	-0.926	23.307	-0.131	-0.131	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.044	-0.001	23.721	-0.024	-0.024	0.000	0.000	0.000	0.000
311	A	311	GLN	0	-0.026	-0.029	24.303	-0.021	-0.021	0.000	0.000	0.000	0.000
312	A	312	PHE	0	-0.010	-0.013	19.019	-0.018	-0.018	0.000	0.000	0.000	0.000
313	A	313	ALA	0	0.050	0.045	19.200	-0.030	-0.030	0.000	0.000	0.000	0.000
314	A	314	ASN	0	0.087	0.037	19.307	-0.031	-0.031	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.029	0.015	15.831	-0.041	-0.041	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.022	-0.004	14.448	-0.077	-0.077	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.081	0.051	14.600	-0.034	-0.034	0.000	0.000	0.000	0.000
318	A	318	TYR	0	-0.062	-0.030	13.402	-0.029	-0.029	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.876	0.936	9.546	0.347	0.347	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.780	-0.883	9.997	-0.476	-0.476	0.000	0.000	0.000	0.000
321	A	321	ALA	0	-0.063	-0.027	11.609	-0.020	-0.020	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.001	-0.005	7.271	-0.014	-0.014	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.869	-0.953	7.052	-0.886	-0.886	0.000	0.000	0.000	0.000
324	A	324	ARG	1	0.927	0.967	7.986	0.384	0.384	0.000	0.000	0.000	0.000
325	A	325	SER	0	-0.094	-0.040	8.571	0.134	0.134	0.000	0.000	0.000	0.000
326	A	326	MET	0	-0.075	-0.014	4.158	-0.823	-0.290	0.032	-0.114	-0.451	0.000

Top

Graph

Manual

About

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