FMO DATABASE

FMODB ID: 6Y9GZ

Calculation Name: 3T7J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T7J

Chain ID: A

ChEMBL ID:

UniProt ID: P38850

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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3069223.10977
FMO2-HF: Nuclear repulsion	2972219.566075
FMO2-HF: Total energy	-97003.543695
FMO2-MP2: Total energy	-97290.415535

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:820:THR)

Summations of interaction energy for fragment #1(A:820:THR)

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.
-34.263	-28.569	18.031	-12.966	-10.757	-0.114

Interaction energy analysis for fragmet #1(A:820:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.007

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	822	ALA	0	0.031	0.015	2.993	-2.091	0.183	0.001	-1.072	-1.203	0.004
4	A	823	GLU	-1	-0.825	-0.900	2.155	-23.013	-17.520	7.124	-6.749	-5.867	-0.056
5	A	824	LYS	1	0.912	0.950	3.710	1.964	2.573	0.004	-0.225	-0.387	0.001
6	A	825	ILE	0	-0.090	-0.044	5.527	0.733	0.733	0.000	0.000	0.000	0.000
7	A	826	LEU	0	0.050	0.011	7.400	0.478	0.478	0.000	0.000	0.000	0.000
8	A	827	ALA	0	0.021	0.021	7.344	0.252	0.252	0.000	0.000	0.000	0.000
9	A	828	ARG	1	0.803	0.912	9.350	0.882	0.882	0.000	0.000	0.000	0.000
10	A	829	PHE	0	-0.023	0.002	11.920	0.186	0.186	0.000	0.000	0.000	0.000
11	A	830	ASN	0	-0.044	-0.021	13.522	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	831	GLU	-1	-0.879	-0.946	15.557	-0.851	-0.851	0.000	0.000	0.000	0.000
13	A	832	LEU	0	-0.074	-0.017	10.130	0.005	0.005	0.000	0.000	0.000	0.000
14	A	833	PRO	0	0.020	0.020	14.831	0.035	0.035	0.000	0.000	0.000	0.000
15	A	834	ASN	0	0.044	0.007	15.547	-0.139	-0.139	0.000	0.000	0.000	0.000
16	A	835	TYR	0	-0.052	-0.059	16.496	0.071	0.071	0.000	0.000	0.000	0.000
17	A	836	ASP	-1	-0.898	-0.939	17.934	-0.363	-0.363	0.000	0.000	0.000	0.000
18	A	837	LEU	0	-0.024	-0.001	18.279	0.073	0.073	0.000	0.000	0.000	0.000
19	A	838	LYS	1	0.871	0.927	18.131	0.284	0.284	0.000	0.000	0.000	0.000
20	A	839	ALA	0	0.032	0.013	19.502	0.039	0.039	0.000	0.000	0.000	0.000
21	A	840	VAL	0	0.007	0.011	20.432	0.010	0.010	0.000	0.000	0.000	0.000
22	A	841	CYS	0	0.045	0.026	20.225	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	842	THR	0	0.029	0.004	23.425	0.029	0.029	0.000	0.000	0.000	0.000
24	A	843	GLY	0	-0.017	-0.006	26.876	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	844	CYS	0	-0.073	-0.025	24.360	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	845	PHE	0	0.043	0.013	20.014	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	846	HIS	0	-0.041	-0.008	21.641	0.004	0.004	0.000	0.000	0.000	0.000
28	A	847	ASP	-1	-0.902	-0.949	21.110	0.034	0.034	0.000	0.000	0.000	0.000
29	A	848	GLY	0	-0.009	0.011	18.182	0.028	0.028	0.000	0.000	0.000	0.000
30	A	849	PHE	0	-0.019	-0.020	13.557	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	850	ASN	0	0.001	-0.010	11.045	0.065	0.065	0.000	0.000	0.000	0.000
32	A	851	GLU	-1	-0.875	-0.959	8.395	1.068	1.068	0.000	0.000	0.000	0.000
33	A	852	VAL	0	-0.023	-0.007	5.385	-0.117	-0.117	0.000	0.000	0.000	0.000
34	A	853	ASP	-1	-0.765	-0.868	7.367	-0.882	-0.882	0.000	0.000	0.000	0.000
35	A	854	ILE	0	-0.003	-0.001	9.803	-0.202	-0.202	0.000	0.000	0.000	0.000
36	A	855	GLU	-1	-0.830	-0.921	1.834	-14.376	-17.058	10.902	-4.920	-3.300	-0.063
37	A	856	ILE	0	0.005	-0.018	6.795	-0.450	-0.450	0.000	0.000	0.000	0.000
38	A	857	LEU	0	0.000	0.001	8.300	0.005	0.005	0.000	0.000	0.000	0.000
39	A	858	ASN	0	-0.003	0.007	8.295	0.355	0.355	0.000	0.000	0.000	0.000
40	A	859	GLN	0	-0.068	-0.043	5.272	0.261	0.261	0.000	0.000	0.000	0.000
41	A	860	LEU	0	0.012	0.025	9.552	0.106	0.106	0.000	0.000	0.000	0.000
42	A	861	GLY	0	0.027	0.016	12.775	0.178	0.178	0.000	0.000	0.000	0.000
43	A	862	ILE	0	-0.071	-0.025	13.738	0.156	0.156	0.000	0.000	0.000	0.000
44	A	863	LYS	1	0.909	0.947	12.774	0.712	0.712	0.000	0.000	0.000	0.000
45	A	864	ILE	0	0.007	-0.003	15.063	0.056	0.056	0.000	0.000	0.000	0.000
46	A	865	PHE	0	-0.002	-0.002	16.461	0.011	0.011	0.000	0.000	0.000	0.000
47	A	866	ASP	-1	-0.864	-0.919	18.781	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	867	ASN	0	-0.055	-0.051	21.037	0.007	0.007	0.000	0.000	0.000	0.000
49	A	868	ILE	0	0.004	0.007	23.404	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	869	LYS	1	0.859	0.924	22.710	0.139	0.139	0.000	0.000	0.000	0.000
51	A	870	GLU	-1	-0.912	-0.962	26.019	-0.113	-0.113	0.000	0.000	0.000	0.000
52	A	871	THR	0	-0.043	-0.033	24.232	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	872	ASP	-1	-0.820	-0.901	21.592	-0.179	-0.179	0.000	0.000	0.000	0.000
54	A	873	LYS	1	0.856	0.931	22.816	0.124	0.124	0.000	0.000	0.000	0.000
55	A	874	LEU	0	0.027	0.031	22.003	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	875	ASN	0	0.007	-0.001	22.429	0.015	0.015	0.000	0.000	0.000	0.000
57	A	876	CYS	0	0.032	0.029	22.502	0.000	0.000	0.000	0.000	0.000	0.000
58	A	877	ILE	0	-0.049	-0.010	24.321	0.012	0.012	0.000	0.000	0.000	0.000
59	A	878	PHE	0	0.067	0.026	19.679	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	879	ALA	0	0.012	-0.032	24.638	0.022	0.022	0.000	0.000	0.000	0.000
61	A	880	PRO	0	0.024	0.023	27.634	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	881	LYS	1	0.939	0.963	29.711	0.074	0.074	0.000	0.000	0.000	0.000
63	A	882	ILE	0	0.034	0.036	32.267	0.000	0.000	0.000	0.000	0.000	0.000
64	A	883	LEU	0	-0.051	-0.021	30.687	0.011	0.011	0.000	0.000	0.000	0.000
65	A	884	ARG	1	0.894	0.913	34.508	0.049	0.049	0.000	0.000	0.000	0.000
66	A	885	THR	0	-0.015	-0.017	30.563	0.003	0.003	0.000	0.000	0.000	0.000
67	A	886	GLU	-1	-0.764	-0.865	31.644	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	887	LYS	1	0.916	0.953	23.896	0.075	0.075	0.000	0.000	0.000	0.000
69	A	888	PHE	0	0.045	0.031	29.740	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	889	LEU	0	0.013	0.019	31.265	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	890	LYS	1	0.885	0.929	30.917	0.058	0.058	0.000	0.000	0.000	0.000
72	A	891	SER	0	-0.005	0.013	28.838	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	892	LEU	0	-0.007	-0.005	30.243	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	893	SER	0	-0.051	-0.043	32.664	0.006	0.006	0.000	0.000	0.000	0.000
75	A	894	PHE	0	-0.009	-0.009	26.137	0.002	0.002	0.000	0.000	0.000	0.000
76	A	895	GLU	-1	-0.828	-0.867	29.663	-0.125	-0.125	0.000	0.000	0.000	0.000
77	A	896	PRO	0	-0.011	-0.012	29.246	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	897	LEU	0	-0.030	-0.036	27.926	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	898	LYS	1	0.818	0.913	24.345	0.334	0.334	0.000	0.000	0.000	0.000
80	A	899	PHE	0	0.054	0.015	24.253	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	900	ALA	0	0.016	0.001	26.972	0.005	0.005	0.000	0.000	0.000	0.000
82	A	901	LEU	0	0.005	0.004	23.322	0.005	0.005	0.000	0.000	0.000	0.000
83	A	902	LYS	1	0.903	0.955	26.098	0.177	0.177	0.000	0.000	0.000	0.000
84	A	903	PRO	0	0.002	-0.017	23.076	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	904	GLU	-1	-0.849	-0.952	22.226	-0.182	-0.182	0.000	0.000	0.000	0.000
86	A	905	PHE	0	0.026	0.037	19.075	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	906	ILE	0	-0.004	-0.001	16.651	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	907	ILE	0	-0.037	-0.018	17.959	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	908	ASP	-1	-0.823	-0.894	19.406	-0.257	-0.257	0.000	0.000	0.000	0.000
90	A	909	LEU	0	-0.008	0.008	15.592	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	910	LEU	0	0.004	-0.004	12.829	-0.067	-0.067	0.000	0.000	0.000	0.000
92	A	911	LYS	1	0.781	0.880	15.427	0.224	0.224	0.000	0.000	0.000	0.000
93	A	912	GLN	0	0.001	-0.011	17.778	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	913	ILE	0	0.038	0.023	11.397	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	914	HIS	0	-0.091	-0.047	10.657	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	915	SER	0	-0.014	0.008	14.464	0.124	0.124	0.000	0.000	0.000	0.000
97	A	916	LYS	1	0.912	0.944	16.418	0.233	0.233	0.000	0.000	0.000	0.000
98	A	917	LYS	1	0.958	0.971	20.369	0.114	0.114	0.000	0.000	0.000	0.000
99	A	918	ASP	-1	-0.756	-0.865	20.826	-0.239	-0.239	0.000	0.000	0.000	0.000
100	A	919	LYS	1	0.850	0.922	22.165	0.193	0.193	0.000	0.000	0.000	0.000
101	A	920	LEU	0	0.005	0.009	14.428	0.019	0.019	0.000	0.000	0.000	0.000
102	A	921	SER	0	-0.057	-0.020	18.535	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	922	GLN	0	0.060	0.004	17.328	-0.117	-0.117	0.000	0.000	0.000	0.000
104	A	923	ILE	0	0.000	0.010	14.169	0.045	0.045	0.000	0.000	0.000	0.000
105	A	924	ASN	0	-0.016	-0.006	18.877	0.001	0.001	0.000	0.000	0.000	0.000
106	A	925	ILE	0	0.000	0.032	19.961	0.037	0.037	0.000	0.000	0.000	0.000
107	A	926	ASN	0	0.017	-0.001	21.810	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	927	LEU	0	-0.002	-0.022	21.564	0.006	0.006	0.000	0.000	0.000	0.000
109	A	928	PHE	0	-0.015	-0.012	25.164	0.013	0.013	0.000	0.000	0.000	0.000
110	A	929	ASP	-1	-0.841	-0.877	27.801	-0.213	-0.213	0.000	0.000	0.000	0.000
111	A	930	TYR	0	-0.092	-0.090	24.746	0.008	0.008	0.000	0.000	0.000	0.000
112	A	931	GLU	-1	-0.908	-0.940	28.196	-0.185	-0.185	0.000	0.000	0.000	0.000
113	A	932	ILE	0	-0.062	-0.010	28.444	0.015	0.015	0.000	0.000	0.000	0.000
114	A	933	ASN	0	0.031	-0.001	31.938	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	934	GLY	0	-0.013	-0.018	35.682	0.006	0.006	0.000	0.000	0.000	0.000
116	A	935	ILE	0	-0.045	-0.024	32.691	0.005	0.005	0.000	0.000	0.000	0.000
117	A	936	ASN	0	0.082	0.056	34.220	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	937	GLU	-1	-0.790	-0.904	35.349	-0.165	-0.165	0.000	0.000	0.000	0.000
119	A	938	SER	0	-0.045	-0.028	36.673	0.002	0.002	0.000	0.000	0.000	0.000
120	A	939	ILE	0	-0.030	-0.021	36.471	0.003	0.003	0.000	0.000	0.000	0.000
121	A	940	ILE	0	0.076	0.038	31.526	0.003	0.003	0.000	0.000	0.000	0.000
122	A	941	SER	0	-0.048	-0.016	34.548	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	942	LYS	1	0.949	0.973	36.434	0.102	0.102	0.000	0.000	0.000	0.000
124	A	943	THR	0	-0.059	-0.029	33.281	0.002	0.002	0.000	0.000	0.000	0.000
125	A	944	LYS	1	0.920	0.964	33.891	0.163	0.163	0.000	0.000	0.000	0.000
126	A	945	LEU	0	-0.069	-0.014	35.998	0.003	0.003	0.000	0.000	0.000	0.000
127	A	946	PRO	0	0.003	0.006	38.319	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	947	THR	0	0.025	0.019	40.102	0.005	0.005	0.000	0.000	0.000	0.000
129	A	948	LYS	1	0.856	0.923	34.283	0.105	0.105	0.000	0.000	0.000	0.000
130	A	949	VAL	0	-0.014	-0.001	40.250	0.004	0.004	0.000	0.000	0.000	0.000
131	A	950	PHE	0	-0.009	-0.019	41.189	0.004	0.004	0.000	0.000	0.000	0.000
132	A	951	GLU	-1	-0.811	-0.889	41.932	-0.074	-0.074	0.000	0.000	0.000	0.000
133	A	952	ARG	1	0.871	0.933	40.525	0.094	0.094	0.000	0.000	0.000	0.000
134	A	953	ALA	0	-0.053	-0.011	46.501	0.002	0.002	0.000	0.000	0.000	0.000
135	A	954	ASN	0	-0.023	-0.017	48.326	0.003	0.003	0.000	0.000	0.000	0.000
136	A	955	ILE	0	-0.037	-0.013	47.316	0.004	0.004	0.000	0.000	0.000	0.000
137	A	956	ARG	1	0.890	0.928	45.153	0.057	0.057	0.000	0.000	0.000	0.000
138	A	957	CYS	0	-0.048	-0.013	46.637	0.000	0.000	0.000	0.000	0.000	0.000
139	A	958	ILE	0	0.022	0.018	45.614	0.001	0.001	0.000	0.000	0.000	0.000
140	A	959	ASN	0	-0.010	-0.005	48.682	0.004	0.004	0.000	0.000	0.000	0.000
141	A	960	LEU	0	0.035	0.016	43.668	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	961	VAL	0	-0.016	0.003	48.231	0.003	0.003	0.000	0.000	0.000	0.000
143	A	962	ASN	0	0.028	-0.014	47.021	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	963	ASP	-1	-0.884	-0.930	46.676	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	964	ILE	0	0.014	0.015	43.297	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	965	PRO	0	-0.002	-0.016	43.300	0.002	0.002	0.000	0.000	0.000	0.000
147	A	966	GLY	0	0.017	0.012	39.292	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	967	GLY	0	0.002	0.017	38.901	0.001	0.001	0.000	0.000	0.000	0.000
149	A	968	VAL	0	0.019	-0.022	40.780	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	969	ASP	-1	-0.885	-0.933	37.409	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	970	THR	0	0.003	-0.005	34.449	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	971	ILE	0	-0.021	-0.015	36.726	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	972	GLY	0	0.036	0.015	39.569	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	973	SER	0	-0.024	0.000	34.704	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	974	VAL	0	-0.006	-0.009	34.942	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	975	LEU	0	-0.008	-0.015	36.612	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	976	LYS	1	0.898	0.964	37.827	0.038	0.038	0.000	0.000	0.000	0.000
158	A	977	ALA	0	0.021	0.028	34.109	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	978	HIS	0	-0.067	-0.051	35.586	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	979	GLY	0	0.009	-0.008	38.643	0.001	0.001	0.000	0.000	0.000	0.000
161	A	980	ILE	0	-0.071	-0.018	40.976	0.004	0.004	0.000	0.000	0.000	0.000
162	A	981	GLU	-1	-0.773	-0.878	41.970	-0.047	-0.047	0.000	0.000	0.000	0.000
163	A	982	LYS	1	0.824	0.887	43.678	0.039	0.039	0.000	0.000	0.000	0.000
164	A	983	ILE	0	-0.002	0.001	41.950	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	984	ASN	0	-0.043	-0.023	45.299	0.004	0.004	0.000	0.000	0.000	0.000
166	A	985	VAL	0	0.034	0.016	45.049	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	986	LEU	0	0.003	0.007	48.201	0.002	0.002	0.000	0.000	0.000	0.000
168	A	987	ARG	1	0.837	0.881	50.882	0.004	0.004	0.000	0.000	0.000	0.000
169	A	988	SER	0	-0.001	0.031	52.409	0.000	0.000	0.000	0.000	0.000	0.000
170	A	989	LYS	1	0.947	0.929	54.048	0.003	0.003	0.000	0.000	0.000	0.000
171	A	990	LYS	1	0.947	0.952	53.424	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	991	CYS	0	-0.073	0.020	55.121	0.000	0.000	0.000	0.000	0.000	0.000
173	A	992	THR	0	0.045	-0.010	57.221	0.000	0.000	0.000	0.000	0.000	0.000
174	A	993	PHE	0	0.037	0.001	58.709	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	994	GLU	-1	-0.738	-0.840	59.195	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	995	ASP	-1	-0.764	-0.831	54.742	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	996	ILE	0	-0.086	-0.032	54.318	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	997	ILE	0	0.028	0.015	49.639	0.000	0.000	0.000	0.000	0.000	0.000
179	A	998	PRO	0	-0.001	-0.007	54.120	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	999	ASN	0	-0.069	-0.048	50.965	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	1000	ASP	-1	-0.951	-0.961	52.936	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	1001	VAL	0	-0.002	-0.001	50.016	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	1009	ILE	0	0.068	0.039	53.718	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	1010	PHE	0	-0.079	-0.053	54.448	0.002	0.002	0.000	0.000	0.000	0.000
185	A	1011	LYS	1	0.922	0.983	55.355	0.023	0.023	0.000	0.000	0.000	0.000
186	A	1012	TYR	0	-0.028	-0.040	55.481	0.000	0.000	0.000	0.000	0.000	0.000
187	A	1013	VAL	0	0.050	0.020	50.321	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	1014	LEU	0	-0.043	-0.020	51.688	0.001	0.001	0.000	0.000	0.000	0.000
189	A	1015	ILE	0	0.025	0.010	45.710	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	1016	VAL	0	-0.049	-0.041	49.671	0.003	0.003	0.000	0.000	0.000	0.000
191	A	1017	THR	0	0.033	0.020	48.448	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	1018	LYS	1	0.988	0.990	50.692	0.005	0.005	0.000	0.000	0.000	0.000
193	A	1019	ALA	0	0.083	0.043	54.144	0.000	0.000	0.000	0.000	0.000	0.000
194	A	1020	SER	0	-0.044	-0.041	56.933	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1021	GLN	0	-0.038	-0.041	52.061	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	1022	VAL	0	0.051	0.040	56.580	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1023	LYS	1	0.977	1.000	58.554	0.012	0.012	0.000	0.000	0.000	0.000
198	A	1024	LYS	1	0.869	0.942	58.419	0.008	0.008	0.000	0.000	0.000	0.000
199	A	1025	PHE	0	0.034	0.008	54.601	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1026	THR	0	-0.015	-0.017	59.789	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1027	LYS	1	0.845	0.904	62.163	0.010	0.010	0.000	0.000	0.000	0.000
202	A	1028	LEU	0	0.010	0.002	60.503	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1029	ILE	0	0.045	0.013	58.288	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1030	ASN	0	-0.063	-0.020	62.933	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	1031	ASP	-1	-0.863	-0.917	66.133	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	1032	ARG	1	0.780	0.877	64.637	0.011	0.011	0.000	0.000	0.000	0.000
207	A	1033	ASP	-1	-0.751	-0.851	62.910	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	1034	LYS	1	0.978	1.002	65.234	0.016	0.016	0.000	0.000	0.000	0.000
209	A	1035	ASN	0	-0.018	-0.017	67.309	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1036	GLU	-1	-0.799	-0.892	61.926	-0.028	-0.028	0.000	0.000	0.000	0.000
211	A	1037	THR	0	-0.034	0.012	59.748	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1038	ILE	0	-0.051	-0.034	57.758	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1039	LEU	0	0.001	0.018	52.146	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1040	ILE	0	-0.017	-0.005	53.871	0.001	0.001	0.000	0.000	0.000	0.000
215	A	1041	VAL	0	0.020	0.011	49.229	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1042	GLU	-1	-0.810	-0.897	48.992	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	1043	TRP	0	0.096	0.022	39.083	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	1044	ASN	0	-0.048	-0.034	44.382	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	1045	TRP	0	0.065	0.036	45.429	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	1046	CYS	0	-0.021	0.005	43.074	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	1047	VAL	0	-0.013	-0.002	39.823	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	1048	GLU	-1	-0.793	-0.892	41.083	-0.062	-0.062	0.000	0.000	0.000	0.000
223	A	1049	SER	0	0.034	0.010	43.053	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	1050	ILE	0	-0.018	-0.007	37.243	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	1051	PHE	0	-0.029	-0.026	36.525	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	1052	HIS	0	-0.025	-0.009	39.494	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	1053	LEU	0	-0.048	-0.012	36.454	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	1054	ASN	0	-0.044	-0.034	40.989	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	1055	VAL	0	0.019	0.019	44.771	0.002	0.002	0.000	0.000	0.000	0.000
230	A	1056	ASP	-1	-0.817	-0.910	47.441	-0.055	-0.055	0.000	0.000	0.000	0.000
231	A	1057	PHE	0	-0.040	-0.041	50.364	0.003	0.003	0.000	0.000	0.000	0.000
232	A	1058	THR	0	-0.038	-0.014	53.348	0.004	0.004	0.000	0.000	0.000	0.000
233	A	1059	SER	0	0.007	0.030	51.339	0.003	0.003	0.000	0.000	0.000	0.000
234	A	1060	LYS	1	0.893	0.941	53.964	0.033	0.033	0.000	0.000	0.000	0.000
235	A	1061	LYS	1	0.843	0.909	46.941	0.055	0.055	0.000	0.000	0.000	0.000
236	A	1062	ASN	0	-0.011	-0.018	48.816	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	1063	VAL	0	0.025	0.035	51.490	0.001	0.001	0.000	0.000	0.000	0.000
238	A	1064	LEU	0	-0.048	-0.033	53.165	0.001	0.001	0.000	0.000	0.000	0.000
239	A	1065	TYR	0	-0.015	-0.027	56.233	0.002	0.002	0.000	0.000	0.000	0.000
240	A	1066	GLN	0	0.043	0.030	56.960	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	1067	LYS	1	0.810	0.909	59.173	0.023	0.023	0.000	0.000	0.000	0.000
242	A	1068	LYS	1	0.972	0.966	58.100	0.037	0.037	0.000	0.000	0.000	0.000
243	A	1069	ASN	0	0.047	0.031	62.284	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:820:THR)