FMO DATABASE

FMODB ID: 4J25N

Calculation Name: 2Y9Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y9Y

Chain ID: A

ChEMBL ID:

UniProt ID: P43596

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	OptAll
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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3397729.003174
FMO2-HF: Nuclear repulsion	3282907.786351
FMO2-HF: Total energy	-114821.216823
FMO2-MP2: Total energy	-115157.641293

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:791:SER)

Summations of interaction energy for fragment #1(A:791:SER)

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.
2.084	3.526	-0.015	-0.703	-0.724	0.001

Interaction energy analysis for fragmet #1(A:791:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.002

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	793	PRO	0	0.023	0.018	3.871	1.634	3.076	-0.015	-0.703	-0.724	0.001
4	A	794	SER	0	-0.001	-0.011	6.300	0.404	0.404	0.000	0.000	0.000	0.000
5	A	795	HIS	0	-0.042	-0.012	8.934	0.016	0.016	0.000	0.000	0.000	0.000
6	A	796	PRO	0	0.045	0.022	9.199	-0.057	-0.057	0.000	0.000	0.000	0.000
7	A	797	ARG	1	0.877	0.942	12.133	0.092	0.092	0.000	0.000	0.000	0.000
8	A	798	MET	0	0.022	0.008	15.808	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	799	PRO	0	0.015	0.007	18.854	0.006	0.006	0.000	0.000	0.000	0.000
10	A	800	LYS	1	0.910	0.937	21.677	0.017	0.017	0.000	0.000	0.000	0.000
11	A	801	PRO	0	-0.015	0.002	22.452	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	802	HIS	0	0.035	0.015	25.306	0.005	0.005	0.000	0.000	0.000	0.000
13	A	803	VAL	0	-0.013	-0.003	27.620	0.002	0.002	0.000	0.000	0.000	0.000
14	A	804	PHE	0	0.013	0.022	30.046	0.002	0.002	0.000	0.000	0.000	0.000
15	A	805	HIS	0	-0.002	0.001	33.225	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	806	SER	0	0.020	-0.023	35.493	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	807	HIS	0	0.040	0.045	39.160	0.002	0.002	0.000	0.000	0.000	0.000
18	A	808	GLN	0	-0.036	-0.021	38.567	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	809	LEU	0	-0.073	-0.043	41.074	0.002	0.002	0.000	0.000	0.000	0.000
20	A	810	GLN	0	0.096	0.051	35.822	0.000	0.000	0.000	0.000	0.000	0.000
21	A	811	PRO	0	0.008	0.014	39.695	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	812	PRO	0	0.002	-0.007	39.633	0.001	0.001	0.000	0.000	0.000	0.000
23	A	813	GLN	0	0.027	0.015	39.623	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	814	LEU	0	0.033	0.017	35.046	0.001	0.001	0.000	0.000	0.000	0.000
25	A	815	GLN	0	0.004	0.013	34.003	0.002	0.002	0.000	0.000	0.000	0.000
26	A	816	VAL	0	0.013	0.004	33.587	0.001	0.001	0.000	0.000	0.000	0.000
27	A	817	LEU	0	0.049	0.029	34.201	0.001	0.001	0.000	0.000	0.000	0.000
28	A	818	TYR	0	0.054	-0.002	28.792	0.004	0.004	0.000	0.000	0.000	0.000
29	A	819	GLU	-1	-0.866	-0.919	29.164	0.016	0.016	0.000	0.000	0.000	0.000
30	A	820	LYS	1	0.833	0.937	30.095	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	821	GLU	-1	-0.770	-0.879	26.645	0.080	0.080	0.000	0.000	0.000	0.000
32	A	822	ARG	1	0.786	0.892	24.884	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	823	MET	0	-0.005	-0.013	24.241	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	824	TRP	0	0.003	0.018	23.039	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	825	THR	0	-0.056	-0.051	19.893	0.017	0.017	0.000	0.000	0.000	0.000
36	A	826	ALA	0	-0.002	0.015	19.576	0.017	0.017	0.000	0.000	0.000	0.000
37	A	827	LYS	1	0.839	0.911	19.438	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	828	LYS	1	0.919	0.958	17.407	-0.237	-0.237	0.000	0.000	0.000	0.000
39	A	829	THR	0	-0.058	-0.032	14.351	0.057	0.057	0.000	0.000	0.000	0.000
40	A	830	GLY	0	0.019	0.027	15.034	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	831	TYR	0	-0.080	-0.063	16.411	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	832	VAL	0	-0.019	-0.011	18.387	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	833	PRO	0	-0.022	-0.008	20.536	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	834	THR	0	-0.014	-0.006	21.780	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	835	MET	0	0.044	-0.008	24.832	0.011	0.011	0.000	0.000	0.000	0.000
46	A	836	ASP	-1	-0.822	-0.903	24.897	-0.082	-0.082	0.000	0.000	0.000	0.000
47	A	837	ASP	-1	-0.796	-0.856	24.244	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	838	VAL	0	0.047	0.019	27.197	0.006	0.006	0.000	0.000	0.000	0.000
49	A	839	LYS	1	0.810	0.902	28.155	0.081	0.081	0.000	0.000	0.000	0.000
50	A	840	ALA	0	-0.020	-0.016	28.769	0.003	0.003	0.000	0.000	0.000	0.000
51	A	841	ALA	0	-0.040	-0.002	30.803	0.005	0.005	0.000	0.000	0.000	0.000
52	A	842	TYR	0	-0.043	-0.061	32.365	0.004	0.004	0.000	0.000	0.000	0.000
53	A	843	GLY	0	-0.008	0.014	34.656	0.000	0.000	0.000	0.000	0.000	0.000
54	A	844	LYS	1	0.820	0.901	36.258	0.026	0.026	0.000	0.000	0.000	0.000
55	A	845	ILE	0	-0.011	0.001	36.233	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	846	SER	0	-0.007	-0.011	37.758	0.003	0.003	0.000	0.000	0.000	0.000
57	A	847	ASP	-1	-0.776	-0.889	38.014	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	848	GLN	0	-0.096	-0.064	38.136	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	849	GLU	-1	-0.868	-0.920	39.416	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	850	GLU	-1	-0.781	-0.866	32.801	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	851	GLN	0	0.040	0.001	33.435	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	852	LYS	1	0.827	0.901	33.579	0.027	0.027	0.000	0.000	0.000	0.000
63	A	853	GLU	-1	-0.765	-0.871	34.306	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	854	LYS	1	0.803	0.885	29.215	0.066	0.066	0.000	0.000	0.000	0.000
65	A	855	LEU	0	-0.040	-0.023	29.679	0.003	0.003	0.000	0.000	0.000	0.000
66	A	856	GLU	-1	-0.875	-0.898	31.623	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	857	LEU	0	0.024	0.001	29.045	0.005	0.005	0.000	0.000	0.000	0.000
68	A	858	LEU	0	-0.017	0.006	25.430	0.005	0.005	0.000	0.000	0.000	0.000
69	A	859	LYS	1	0.886	0.936	27.222	0.028	0.028	0.000	0.000	0.000	0.000
70	A	860	LEU	0	0.037	0.011	29.666	0.006	0.006	0.000	0.000	0.000	0.000
71	A	861	SER	0	-0.054	-0.009	24.389	0.006	0.006	0.000	0.000	0.000	0.000
72	A	862	VAL	0	0.001	-0.014	24.251	0.009	0.009	0.000	0.000	0.000	0.000
73	A	863	ASN	0	-0.011	-0.016	26.059	0.008	0.008	0.000	0.000	0.000	0.000
74	A	864	ASN	0	-0.038	-0.002	26.947	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	865	SER	0	-0.003	-0.003	27.982	0.003	0.003	0.000	0.000	0.000	0.000
76	A	866	GLN	0	0.007	-0.004	26.337	0.005	0.005	0.000	0.000	0.000	0.000
77	A	867	PRO	0	-0.044	-0.029	26.022	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	868	LEU	0	0.034	0.026	28.986	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	869	THR	0	0.000	-0.011	32.520	0.006	0.006	0.000	0.000	0.000	0.000
80	A	870	GLU	-1	-0.880	-0.930	34.768	0.063	0.063	0.000	0.000	0.000	0.000
81	A	871	GLU	-1	-0.965	-0.974	35.637	0.041	0.041	0.000	0.000	0.000	0.000
82	A	872	GLU	-1	-0.829	-0.912	35.812	0.043	0.043	0.000	0.000	0.000	0.000
83	A	873	GLU	-1	-0.862	-0.931	30.783	0.079	0.079	0.000	0.000	0.000	0.000
84	A	874	LYS	1	0.807	0.879	34.440	-0.057	-0.057	0.000	0.000	0.000	0.000
85	A	875	MET	0	0.036	0.023	37.433	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	876	LYS	1	0.723	0.859	29.136	-0.082	-0.082	0.000	0.000	0.000	0.000
87	A	877	ALA	0	0.066	0.028	35.556	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	878	ASP	-1	-0.909	-0.946	36.709	0.044	0.044	0.000	0.000	0.000	0.000
89	A	879	TRP	0	-0.027	-0.030	37.882	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	880	GLU	-1	-0.888	-0.952	33.395	0.058	0.058	0.000	0.000	0.000	0.000
91	A	881	SER	0	-0.024	-0.004	37.538	0.000	0.000	0.000	0.000	0.000	0.000
92	A	882	GLU	-1	-0.973	-0.979	39.862	0.028	0.028	0.000	0.000	0.000	0.000
93	A	883	GLY	0	-0.046	-0.033	39.040	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	884	PHE	0	-0.009	-0.014	39.364	0.002	0.002	0.000	0.000	0.000	0.000
95	A	885	THR	0	-0.027	-0.029	35.515	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	886	ASN	0	-0.015	0.001	36.261	0.003	0.003	0.000	0.000	0.000	0.000
97	A	887	TRP	0	-0.053	-0.016	37.352	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	888	ASN	0	-0.013	-0.017	35.298	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	889	LYS	1	0.849	0.902	37.522	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	890	LEU	0	0.002	-0.004	39.097	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	891	GLU	-1	-0.781	-0.887	39.282	0.030	0.030	0.000	0.000	0.000	0.000
102	A	892	PHE	0	0.025	0.013	42.121	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	893	ARG	1	0.939	0.966	43.441	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	894	LYS	1	0.846	0.916	45.113	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	895	PHE	0	0.043	0.028	46.660	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	896	ILE	0	-0.022	0.006	47.622	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	897	THR	0	-0.032	-0.020	49.055	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	898	VAL	0	-0.025	-0.028	50.648	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	899	SER	0	-0.003	-0.022	52.138	0.000	0.000	0.000	0.000	0.000	0.000
110	A	900	GLY	0	-0.012	0.010	54.606	0.000	0.000	0.000	0.000	0.000	0.000
111	A	901	LYS	1	0.814	0.877	56.284	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	902	TYR	0	-0.066	-0.044	54.976	0.000	0.000	0.000	0.000	0.000	0.000
113	A	903	GLY	0	0.025	0.033	58.391	0.000	0.000	0.000	0.000	0.000	0.000
114	A	904	ARG	1	0.775	0.864	57.267	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	905	ASN	0	0.041	0.019	56.758	0.001	0.001	0.000	0.000	0.000	0.000
116	A	906	SER	0	-0.018	-0.008	58.386	0.001	0.001	0.000	0.000	0.000	0.000
117	A	907	ILE	0	0.001	-0.021	53.747	0.000	0.000	0.000	0.000	0.000	0.000
118	A	908	GLN	0	0.007	-0.005	54.433	0.000	0.000	0.000	0.000	0.000	0.000
119	A	909	ALA	0	-0.006	0.010	55.334	0.001	0.001	0.000	0.000	0.000	0.000
120	A	910	ILE	0	0.024	0.005	52.302	0.000	0.000	0.000	0.000	0.000	0.000
121	A	911	ALA	0	-0.003	-0.002	50.543	0.001	0.001	0.000	0.000	0.000	0.000
122	A	912	ARG	1	0.978	0.986	50.426	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	913	GLU	-1	-0.856	-0.894	51.621	0.014	0.014	0.000	0.000	0.000	0.000
124	A	914	LEU	0	-0.051	-0.034	46.286	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	915	ALA	0	-0.020	0.006	46.180	0.001	0.001	0.000	0.000	0.000	0.000
126	A	916	PRO	0	0.016	0.034	42.046	0.001	0.001	0.000	0.000	0.000	0.000
127	A	917	GLY	0	0.070	0.048	39.908	0.002	0.002	0.000	0.000	0.000	0.000
128	A	918	LYS	1	0.859	0.909	38.713	-0.044	-0.044	0.000	0.000	0.000	0.000
129	A	919	THR	0	0.055	0.029	43.651	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	920	LEU	0	0.034	0.015	47.489	0.000	0.000	0.000	0.000	0.000	0.000
131	A	921	GLU	-1	-0.769	-0.861	49.032	0.026	0.026	0.000	0.000	0.000	0.000
132	A	922	GLU	-1	-0.832	-0.900	43.172	0.035	0.035	0.000	0.000	0.000	0.000
133	A	923	VAL	0	0.001	0.002	46.541	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	924	ARG	1	0.809	0.865	48.711	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	925	ALA	0	-0.043	-0.008	47.067	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	926	TYR	0	0.060	0.037	43.429	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	927	ALA	0	0.003	0.005	47.378	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	928	LYS	1	0.856	0.911	50.823	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	929	ALA	0	0.021	0.031	47.766	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	930	PHE	0	0.032	-0.007	47.608	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	931	TRP	0	0.007	-0.013	49.531	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	932	SER	0	-0.055	-0.033	52.296	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	933	ASN	0	0.005	-0.001	47.304	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	934	ILE	0	-0.004	0.019	49.327	0.000	0.000	0.000	0.000	0.000	0.000
145	A	935	GLU	-1	-0.884	-0.958	50.059	0.007	0.007	0.000	0.000	0.000	0.000
146	A	936	ARG	1	0.803	0.928	43.660	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	937	ILE	0	-0.021	-0.025	45.848	0.001	0.001	0.000	0.000	0.000	0.000
148	A	938	GLU	-1	-0.803	-0.853	40.605	0.003	0.003	0.000	0.000	0.000	0.000
149	A	939	ASP	-1	-0.781	-0.909	44.887	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	940	TYR	0	0.051	0.024	47.627	0.002	0.002	0.000	0.000	0.000	0.000
151	A	941	GLU	-1	-0.922	-0.962	51.096	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	942	LYS	1	0.779	0.854	48.989	0.004	0.004	0.000	0.000	0.000	0.000
153	A	943	TYR	0	-0.033	-0.006	44.987	0.001	0.001	0.000	0.000	0.000	0.000
154	A	944	LEU	0	0.049	0.034	51.097	0.001	0.001	0.000	0.000	0.000	0.000
155	A	945	LYS	1	0.988	0.993	53.995	0.001	0.001	0.000	0.000	0.000	0.000
156	A	946	ILE	0	-0.044	-0.019	51.175	0.000	0.000	0.000	0.000	0.000	0.000
157	A	947	ILE	0	-0.014	0.010	52.141	0.000	0.000	0.000	0.000	0.000	0.000
158	A	948	GLU	-1	-0.796	-0.888	56.205	0.006	0.006	0.000	0.000	0.000	0.000
159	A	949	ASN	0	0.025	0.009	58.891	0.000	0.000	0.000	0.000	0.000	0.000
160	A	950	GLU	-1	-0.835	-0.905	57.762	0.004	0.004	0.000	0.000	0.000	0.000
161	A	951	GLU	-1	-0.775	-0.874	59.632	0.009	0.009	0.000	0.000	0.000	0.000
162	A	952	GLU	-1	-0.831	-0.914	62.052	0.005	0.005	0.000	0.000	0.000	0.000
163	A	953	LYS	1	0.828	0.926	63.111	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	954	ILE	0	0.001	0.015	60.884	0.000	0.000	0.000	0.000	0.000	0.000
165	A	955	LYS	1	0.793	0.884	63.281	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	956	ARG	1	0.827	0.886	67.904	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	957	VAL	0	0.036	0.019	67.727	0.000	0.000	0.000	0.000	0.000	0.000
168	A	958	LYS	1	0.963	0.971	66.842	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	959	MET	0	0.019	0.023	70.997	0.000	0.000	0.000	0.000	0.000	0.000
170	A	960	GLN	0	-0.036	-0.036	72.845	0.000	0.000	0.000	0.000	0.000	0.000
171	A	961	GLN	0	0.051	0.032	73.374	0.000	0.000	0.000	0.000	0.000	0.000
172	A	962	GLU	-1	-0.802	-0.878	75.259	0.007	0.007	0.000	0.000	0.000	0.000
173	A	963	ALA	0	-0.016	-0.002	77.202	0.000	0.000	0.000	0.000	0.000	0.000
174	A	964	LEU	0	-0.003	-0.004	77.673	0.000	0.000	0.000	0.000	0.000	0.000
175	A	965	ARG	1	0.892	0.941	79.080	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	966	ARG	1	0.821	0.906	79.602	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	967	LYS	1	0.757	0.872	83.185	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	968	LEU	0	-0.002	-0.020	82.486	0.000	0.000	0.000	0.000	0.000	0.000
179	A	969	SER	0	-0.072	-0.040	84.788	0.000	0.000	0.000	0.000	0.000	0.000
180	A	970	GLU	-1	-0.787	-0.852	87.347	0.003	0.003	0.000	0.000	0.000	0.000
181	A	971	TYR	0	-0.071	-0.058	88.704	0.000	0.000	0.000	0.000	0.000	0.000
182	A	972	LYS	1	0.907	0.968	91.590	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	973	ASN	0	0.024	0.003	92.745	0.000	0.000	0.000	0.000	0.000	0.000
184	A	974	PRO	0	0.050	0.019	88.208	0.000	0.000	0.000	0.000	0.000	0.000
185	A	975	PHE	0	0.024	0.011	88.515	0.000	0.000	0.000	0.000	0.000	0.000
186	A	976	PHE	0	-0.037	-0.012	90.538	0.000	0.000	0.000	0.000	0.000	0.000
187	A	977	ASP	-1	-0.798	-0.908	93.193	0.004	0.004	0.000	0.000	0.000	0.000
188	A	978	LEU	0	-0.065	-0.005	85.885	0.000	0.000	0.000	0.000	0.000	0.000
189	A	979	LYS	1	0.936	0.961	90.324	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	980	LEU	0	-0.040	-0.020	85.264	0.000	0.000	0.000	0.000	0.000	0.000
191	A	981	LYS	1	0.798	0.879	87.812	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	982	HIS	0	0.064	0.022	84.632	0.000	0.000	0.000	0.000	0.000	0.000
193	A	983	PRO	0	-0.036	-0.027	83.005	0.000	0.000	0.000	0.000	0.000	0.000
194	A	984	PRO	0	0.000	0.017	84.533	0.000	0.000	0.000	0.000	0.000	0.000
195	A	985	SER	0	-0.020	-0.012	83.738	0.000	0.000	0.000	0.000	0.000	0.000
196	A	986	SER	0	-0.015	-0.019	85.953	0.000	0.000	0.000	0.000	0.000	0.000
197	A	987	ASN	0	0.001	0.006	81.014	0.000	0.000	0.000	0.000	0.000	0.000
198	A	988	ASN	0	0.005	0.000	80.245	0.000	0.000	0.000	0.000	0.000	0.000
199	A	989	LYS	1	0.979	0.992	83.656	0.001	0.001	0.000	0.000	0.000	0.000
200	A	990	ARG	1	0.872	0.916	84.188	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	991	THR	0	-0.052	-0.033	82.273	0.000	0.000	0.000	0.000	0.000	0.000
202	A	992	TYR	0	0.024	0.024	78.390	0.000	0.000	0.000	0.000	0.000	0.000
203	A	993	SER	0	0.031	0.012	85.311	0.000	0.000	0.000	0.000	0.000	0.000
204	A	994	GLU	-1	-0.818	-0.905	87.281	0.002	0.002	0.000	0.000	0.000	0.000
205	A	995	GLU	-1	-0.872	-0.925	88.966	0.003	0.003	0.000	0.000	0.000	0.000
206	A	996	GLU	-1	-0.782	-0.856	84.551	0.002	0.002	0.000	0.000	0.000	0.000
207	A	997	ASP	-1	-0.800	-0.885	83.499	0.002	0.002	0.000	0.000	0.000	0.000
208	A	998	ARG	1	0.765	0.864	83.767	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	999	PHE	0	0.038	0.018	82.743	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1000	ILE	0	0.018	-0.007	78.957	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1001	LEU	0	-0.014	0.000	79.903	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1002	LEU	0	0.008	0.001	80.953	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1003	MET	0	-0.020	-0.007	79.590	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1004	LEU	0	0.013	-0.001	74.865	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1005	PHE	0	-0.052	-0.025	76.583	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1006	LYS	1	0.859	0.951	78.405	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	1007	TYR	0	-0.043	-0.049	73.746	0.001	0.001	0.000	0.000	0.000	0.000
218	A	1008	GLY	0	-0.001	0.020	73.432	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1009	LEU	0	-0.070	-0.049	71.155	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1010	ASP	-1	-0.847	-0.926	66.336	0.010	0.010	0.000	0.000	0.000	0.000
221	A	1011	ARG	1	0.755	0.874	58.877	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	1012	ASP	-1	-0.894	-0.945	61.277	0.008	0.008	0.000	0.000	0.000	0.000
223	A	1013	ASP	-1	-0.843	-0.928	64.578	0.006	0.006	0.000	0.000	0.000	0.000
224	A	1014	VAL	0	0.001	0.006	67.594	0.000	0.000	0.000	0.000	0.000	0.000
225	A	1015	TYR	0	0.022	-0.007	70.564	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1016	GLU	-1	-0.812	-0.878	68.796	0.004	0.004	0.000	0.000	0.000	0.000
227	A	1017	LEU	0	0.046	0.030	71.515	0.000	0.000	0.000	0.000	0.000	0.000
228	A	1018	VAL	0	-0.021	-0.011	74.401	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1019	ARG	1	0.732	0.820	72.042	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	1020	ASP	-1	-0.772	-0.851	74.654	0.005	0.005	0.000	0.000	0.000	0.000
231	A	1021	GLU	-1	-0.807	-0.891	77.821	0.006	0.006	0.000	0.000	0.000	0.000
232	A	1022	ILE	0	-0.074	-0.040	79.355	0.000	0.000	0.000	0.000	0.000	0.000
233	A	1023	ARG	1	0.810	0.900	75.409	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	1024	ASP	-1	-0.870	-0.936	80.584	0.006	0.006	0.000	0.000	0.000	0.000
235	A	1025	CYS	0	-0.076	-0.020	83.389	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1026	PRO	0	0.038	0.010	86.165	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1027	LEU	0	-0.010	0.007	89.398	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1028	PHE	0	-0.004	-0.020	86.423	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1029	GLU	-1	-0.953	-0.967	87.727	0.003	0.003	0.000	0.000	0.000	0.000
240	A	1030	LEU	0	0.011	0.003	88.728	0.000	0.000	0.000	0.000	0.000	0.000
241	A	1031	ASH	0	-0.091	-0.076	87.244	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1032	PHE	0	0.064	0.015	85.660	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1033	TYR	0	0.010	0.040	80.803	0.000	0.000	0.000	0.000	0.000	0.000
244	A	1034	PHE	0	0.015	0.003	82.247	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1035	ARG	1	0.902	0.940	81.506	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	1036	SER	0	-0.057	-0.033	79.800	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1037	ARG	1	0.787	0.883	77.857	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	1038	THR	0	0.036	0.019	72.787	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1039	PRO	0	0.101	0.038	70.559	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1040	VAL	0	0.009	0.012	68.364	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1041	GLU	-1	-0.833	-0.900	71.144	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1042	LEU	0	-0.011	0.016	74.641	0.000	0.000	0.000	0.000	0.000	0.000
253	A	1043	ALA	0	0.038	0.009	71.170	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1044	ARG	1	0.813	0.907	71.693	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1045	ARG	1	0.823	0.902	74.147	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	1046	GLY	0	0.082	0.034	75.795	0.000	0.000	0.000	0.000	0.000	0.000
257	A	1047	ASN	0	0.045	0.012	71.041	0.000	0.000	0.000	0.000	0.000	0.000
258	A	1048	THR	0	-0.076	-0.040	74.190	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1049	LEU	0	-0.021	-0.013	77.072	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1050	LEU	0	0.027	0.023	74.132	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1051	GLN	0	0.014	0.011	72.647	0.000	0.000	0.000	0.000	0.000	0.000
262	A	1052	CYS	0	-0.022	-0.002	76.347	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1053	LEU	0	0.005	0.018	79.691	0.000	0.000	0.000	0.000	0.000	0.000
264	A	1054	GLU	-1	-0.759	-0.854	74.113	0.003	0.003	0.000	0.000	0.000	0.000
265	A	1055	LYS	1	0.850	0.911	78.553	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	1056	GLU	-1	-0.743	-0.837	80.971	0.003	0.003	0.000	0.000	0.000	0.000
267	A	1057	PHE	0	0.007	-0.013	81.102	0.000	0.000	0.000	0.000	0.000	0.000
268	A	1058	ASN	0	-0.055	-0.022	78.743	0.000	0.000	0.000	0.000	0.000	0.000
269	A	1059	ALA	0	0.022	0.011	79.823	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1060	GLY	0	-0.024	-0.006	81.557	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1061	ILE	0	-0.053	-0.039	75.409	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1062	VAL	0	-0.018	-0.008	76.429	0.000	0.000	0.000	0.000	0.000	0.000
273	A	1063	LEU	0	-0.042	-0.008	74.465	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1064	ASP	-1	-0.909	-0.959	76.040	0.006	0.006	0.000	0.000	0.000	0.000
275	A	1065	ASP	-1	-0.927	-0.960	72.770	0.008	0.008	0.000	0.000	0.000	0.000
276	A	1066	ALA	0	-0.019	0.007	74.278	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1067	THR	0	-0.079	-0.046	72.406	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:791:SER)