FMO DATABASE

FMODB ID: 8576Y

Calculation Name: 2YSW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YSW

Chain ID: A

ChEMBL ID:

UniProt ID: O66440

Base Structure: X-ray

Registration Date: 2023-06-22

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2778730.684672
FMO2-HF: Nuclear repulsion	2692000.633387
FMO2-HF: Total energy	-86730.051285
FMO2-MP2: Total energy	-86986.061074

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.
-18.043	-5.746	17.539	-8.583	-21.254	-0.05

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 : -0.039 / q_NPA : -0.012

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	ILE	0	0.000	-0.017	3.159	-2.689	-0.233	0.118	-0.944	-1.631	0.000
4	A	4	ALA	0	0.006	0.007	4.564	0.262	0.363	-0.001	-0.015	-0.086	0.000
5	A	5	VAL	0	0.003	-0.008	7.959	0.096	0.096	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.038	-0.010	11.018	0.012	0.012	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.049	-0.020	14.093	0.036	0.036	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.805	-0.869	17.337	-0.088	-0.088	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.754	-0.862	20.961	-0.058	-0.058	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.054	-0.042	23.323	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.027	-0.027	23.002	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.022	0.005	18.963	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.081	0.040	20.862	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.901	-0.950	21.659	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.003	-0.017	18.302	0.022	0.022	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.009	0.009	16.408	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.891	0.953	16.894	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.902	0.949	17.129	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.008	-0.006	13.010	0.022	0.022	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.971	0.988	12.593	-0.038	-0.038	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.978	-0.991	14.082	0.070	0.070	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.858	0.935	12.803	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.021	-0.008	10.156	0.084	0.084	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.035	-0.007	8.198	-0.076	-0.076	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.793	-0.884	5.751	-1.170	-1.170	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.059	-0.037	7.829	0.117	0.117	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.032	0.028	10.195	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.925	-0.969	12.439	-0.383	-0.383	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.011	0.004	14.009	0.021	0.021	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.816	0.871	16.612	0.194	0.194	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.086	0.038	19.231	0.016	0.016	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.773	-0.848	21.213	-0.154	-0.154	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.124	-0.091	21.400	0.013	0.013	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.042	-0.002	20.972	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.109	-0.074	25.483	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.835	-0.922	28.166	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.026	-0.029	27.108	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.002	0.007	28.688	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.087	0.027	28.561	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.009	-0.034	28.421	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.033	0.003	26.610	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.019	-0.004	23.216	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.885	0.945	23.874	0.013	0.013	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.898	-0.943	24.634	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.916	0.968	21.577	0.045	0.045	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.016	-0.020	19.052	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.912	-0.955	20.275	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.824	-0.917	21.990	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.021	-0.001	15.540	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.820	0.898	16.765	0.031	0.031	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.085	-0.036	18.970	0.016	0.016	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.005	-0.010	17.736	0.017	0.017	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.058	-0.026	16.585	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.051	-0.008	11.989	0.011	0.011	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.922	0.951	10.526	-0.127	-0.127	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.017	-0.015	13.206	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.026	-0.011	10.283	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.009	0.003	14.750	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.005	-0.029	15.651	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.019	0.014	18.718	0.014	0.014	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.867	0.956	16.170	0.273	0.273	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.014	0.009	21.769	0.015	0.015	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.014	-0.019	24.168	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.859	-0.930	25.600	-0.123	-0.123	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.894	-0.946	19.822	-0.244	-0.244	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.016	-0.017	20.652	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.037	-0.004	22.406	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.897	0.942	23.565	0.096	0.096	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.906	-0.966	27.063	-0.073	-0.073	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.013	0.015	26.202	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.941	0.953	29.390	0.056	0.056	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.009	0.003	30.360	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.891	0.935	23.780	0.124	0.124	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.947	-0.966	27.182	-0.064	-0.064	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.821	-0.912	28.751	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.027	-0.007	25.857	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.030	-0.024	20.994	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.900	-0.966	24.682	-0.051	-0.051	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.907	-0.954	27.115	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.035	-0.028	23.750	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.038	-0.016	21.246	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.014	0.000	20.769	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.040	-0.027	22.234	0.014	0.014	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.015	0.012	17.106	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.868	-0.923	13.672	0.010	0.010	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.014	-0.017	8.849	0.050	0.050	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.041	0.034	14.791	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.906	-0.918	14.773	-0.355	-0.355	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.008	-0.002	16.970	0.022	0.022	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.728	-0.860	19.338	-0.193	-0.193	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.004	-0.016	20.375	0.022	0.022	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.034	-0.028	21.996	0.016	0.016	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.038	0.030	24.348	0.018	0.018	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.822	0.855	25.469	0.133	0.133	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.014	0.003	27.750	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.012	0.000	25.924	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.020	0.013	22.171	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.021	0.008	24.293	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.941	0.974	26.564	0.064	0.064	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.069	0.023	22.432	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.011	0.030	20.498	0.010	0.010	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.036	-0.034	23.046	0.012	0.012	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.041	0.031	24.464	0.008	0.008	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.018	-0.022	19.699	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.936	0.979	21.346	0.017	0.017	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.987	-0.987	22.341	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.009	0.008	22.514	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.048	-0.019	20.513	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.824	0.927	17.373	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.946	0.963	11.087	-0.242	-0.242	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.045	0.033	15.837	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.018	0.006	11.223	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.019	0.002	14.846	0.017	0.017	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.045	-0.063	15.354	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.020	0.026	16.199	0.044	0.044	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.031	-0.029	15.744	-0.090	-0.090	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.029	0.011	17.789	0.035	0.035	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.006	-0.019	17.949	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.930	-0.949	20.214	-0.130	-0.130	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.047	-0.030	20.515	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.029	0.025	16.932	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.028	0.019	18.384	0.024	0.024	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.071	0.030	20.737	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.097	0.023	20.838	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	125	TRP	0	-0.017	-0.009	21.510	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.053	0.040	21.030	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.014	0.016	16.229	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.899	0.924	18.261	0.157	0.157	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.893	-0.945	20.179	-0.132	-0.132	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.031	0.016	17.108	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.022	-0.005	14.063	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.905	0.955	17.827	0.157	0.157	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.814	-0.892	21.086	-0.120	-0.120	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.048	0.023	18.135	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.012	-0.049	13.163	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.885	0.964	18.909	0.121	0.121	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.067	-0.037	21.639	0.014	0.014	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.001	0.002	19.957	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.006	0.005	16.696	0.017	0.017	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.055	-0.030	10.084	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.025	0.002	13.479	-0.042	-0.042	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.947	0.974	10.863	0.480	0.480	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.022	-0.010	11.958	0.084	0.084	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.010	0.008	11.741	-0.125	-0.125	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.018	-0.022	13.318	0.078	0.078	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.932	0.995	14.602	0.141	0.141	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.006	0.012	14.654	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.078	-0.061	16.555	0.023	0.023	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.028	0.005	18.189	0.021	0.021	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.069	0.014	14.557	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.883	-0.934	15.831	-0.221	-0.221	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.851	-0.919	16.920	-0.239	-0.239	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.044	-0.015	11.041	-0.041	-0.041	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.008	0.005	13.067	-0.059	-0.059	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.850	0.915	14.750	0.213	0.213	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.002	-0.002	11.589	0.013	0.013	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.009	-0.003	8.479	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.005	0.000	12.096	0.017	0.017	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.057	-0.030	15.011	0.033	0.033	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.017	-0.020	12.572	0.013	0.013	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.964	0.982	13.275	0.281	0.281	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.016	0.005	15.406	0.038	0.038	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.060	-0.020	17.264	0.032	0.032	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.917	-0.960	15.672	-0.130	-0.130	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.059	0.032	13.788	0.025	0.025	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.921	-0.947	8.584	0.198	0.198	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.861	0.949	9.005	0.416	0.416	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.008	0.028	7.495	-0.204	-0.204	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.020	-0.014	7.337	0.244	0.244	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.028	-0.017	6.777	-0.267	-0.267	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.031	0.033	9.483	0.130	0.130	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.064	-0.046	11.079	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.046	0.015	13.284	0.027	0.027	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.860	-0.953	13.418	-0.154	-0.154	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.038	-0.012	13.909	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.043	0.007	11.705	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.979	1.023	9.386	-0.100	-0.100	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.022	0.011	7.524	-0.091	-0.091	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.008	-0.015	6.400	-0.229	-0.229	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.939	0.980	4.670	-0.078	0.073	-0.001	-0.041	-0.108	0.000
181	A	181	LEU	0	0.032	0.039	2.386	-3.606	-2.477	2.476	-1.276	-2.329	-0.015
182	A	182	ALA	0	0.026	-0.001	2.675	-0.605	-0.478	1.123	-0.107	-1.143	-0.008
183	A	183	GLY	0	0.046	0.019	4.606	0.048	0.154	-0.001	-0.012	-0.093	0.000
184	A	184	TYR	0	-0.004	0.012	2.019	-3.947	-3.499	9.860	-3.035	-7.273	-0.019
185	A	185	VAL	0	-0.014	-0.003	3.809	0.249	0.509	0.013	-0.059	-0.215	0.000
186	A	186	PHE	0	-0.085	-0.051	6.827	0.284	0.284	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.014	0.012	7.580	0.135	0.135	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.058	-0.021	4.705	0.217	0.291	-0.001	-0.006	-0.067	0.000
189	A	189	VAL	0	0.048	0.001	3.687	-1.485	-1.073	0.003	-0.057	-0.359	0.000
190	A	190	ILE	0	-0.020	0.000	3.078	-1.674	-0.216	0.171	-0.881	-0.747	-0.008
191	A	191	THR	0	-0.038	-0.033	2.493	-1.298	-0.244	2.113	-0.729	-2.438	0.000
192	A	192	TYR	0	0.007	-0.008	4.573	0.302	0.375	-0.001	-0.014	-0.058	0.000
193	A	193	CYS	0	-0.057	-0.022	6.650	0.220	0.220	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.179	0.106	9.485	-0.066	-0.066	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.025	0.012	12.618	0.057	0.057	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.829	-0.922	14.380	0.097	0.097	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.950	0.956	15.552	-0.100	-0.100	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.046	-0.041	13.276	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.079	-0.054	15.395	0.008	0.008	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.013	0.032	16.213	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.036	0.006	15.435	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.002	0.000	12.767	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.046	-0.030	10.625	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.023	-0.012	6.305	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.035	-0.002	9.906	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.032	0.024	8.265	0.145	0.145	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.880	-0.948	9.341	0.363	0.363	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.925	-0.974	10.498	0.311	0.311	0.000	0.000	0.000	0.000
209	A	209	MET	0	0.002	-0.007	4.230	-0.030	0.713	0.312	-0.213	-0.842	-0.001
210	A	210	VAL	0	-0.004	0.020	5.713	0.919	1.049	-0.001	-0.005	-0.124	0.000
211	A	211	GLU	-1	-0.951	-0.971	7.833	0.522	0.522	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.033	-0.036	6.431	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.884	0.928	2.675	-0.557	1.430	0.692	-0.697	-1.982	0.002
214	A	214	LYS	1	0.918	0.971	5.325	-1.140	-1.088	-0.001	-0.009	-0.041	0.000
215	A	215	LYS	1	0.881	0.952	7.993	-0.658	-0.658	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.027	-0.019	6.721	-0.274	-0.274	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.048	-0.033	2.575	-2.206	-0.670	0.665	-0.483	-1.718	-0.001
218	A	218	ARG	1	0.948	0.984	6.800	-0.184	-0.184	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.039	0.022	7.516	-0.042	-0.042	0.000	0.000	0.000	0.000

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