FMO DATABASE

FMODB ID: ZV3NN

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:

Apendix: None

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	243
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3070972.534233
FMO2-HF: Nuclear repulsion	2973968.311353
FMO2-HF: Total energy	-97004.22288
FMO2-MP2: Total energy	-97291.048607

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.
-35.942	-39.772	29.414	-13.88	-11.702	-0.123

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 : 0.000 / q_NPA : -0.028

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	0.024	0.009	3.255	-1.188	0.596	-0.001	-0.788	-0.994	0.002
4	A	823	GLU	-1	-0.828	-0.879	1.746	-27.924	-30.089	17.757	-8.647	-6.945	-0.075
5	A	824	LYS	1	0.914	0.953	3.411	2.226	2.829	0.014	-0.176	-0.441	0.001
6	A	825	ILE	0	-0.072	-0.034	5.159	0.836	0.922	-0.001	-0.005	-0.080	0.000
7	A	826	LEU	0	0.028	-0.003	7.295	0.496	0.496	0.000	0.000	0.000	0.000
8	A	827	ALA	0	0.010	0.004	6.900	0.333	0.333	0.000	0.000	0.000	0.000
9	A	828	ARG	1	0.841	0.931	8.841	1.025	1.025	0.000	0.000	0.000	0.000
10	A	829	PHE	0	-0.015	0.006	11.910	0.193	0.193	0.000	0.000	0.000	0.000
11	A	830	ASN	0	-0.049	-0.027	13.292	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	831	GLU	-1	-0.858	-0.922	15.760	-0.826	-0.826	0.000	0.000	0.000	0.000
13	A	832	LEU	0	-0.062	-0.030	9.940	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	833	PRO	0	-0.015	0.005	14.360	0.021	0.021	0.000	0.000	0.000	0.000
15	A	834	ASN	0	0.030	0.005	16.132	-0.096	-0.096	0.000	0.000	0.000	0.000
16	A	835	TYR	0	-0.034	-0.053	16.735	0.080	0.080	0.000	0.000	0.000	0.000
17	A	836	ASP	-1	-0.896	-0.932	18.503	-0.353	-0.353	0.000	0.000	0.000	0.000
18	A	837	LEU	0	-0.012	0.019	18.546	0.070	0.070	0.000	0.000	0.000	0.000
19	A	838	LYS	1	0.853	0.929	18.214	0.272	0.272	0.000	0.000	0.000	0.000
20	A	839	ALA	0	0.035	0.018	19.652	0.039	0.039	0.000	0.000	0.000	0.000
21	A	840	VAL	0	0.016	0.009	20.462	0.009	0.009	0.000	0.000	0.000	0.000
22	A	841	CYS	0	0.046	0.031	20.082	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	842	THR	0	0.027	0.001	23.172	0.032	0.032	0.000	0.000	0.000	0.000
24	A	843	GLY	0	-0.017	-0.005	26.720	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	844	CYS	0	-0.077	-0.025	24.189	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	845	PHE	0	0.047	0.009	19.644	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	846	HIS	0	-0.080	-0.022	21.517	0.005	0.005	0.000	0.000	0.000	0.000
28	A	847	ASP	-1	-0.851	-0.924	20.485	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	848	GLY	0	-0.035	-0.004	17.955	0.024	0.024	0.000	0.000	0.000	0.000
30	A	849	PHE	0	-0.006	-0.021	13.383	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	850	ASN	0	-0.011	-0.013	10.745	0.058	0.058	0.000	0.000	0.000	0.000
32	A	851	GLU	-1	-0.872	-0.950	7.752	0.960	0.960	0.000	0.000	0.000	0.000
33	A	852	VAL	0	0.000	-0.001	5.622	-0.167	-0.167	0.000	0.000	0.000	0.000
34	A	853	ASP	-1	-0.760	-0.872	7.096	-0.988	-0.988	0.000	0.000	0.000	0.000
35	A	854	ILE	0	-0.009	-0.002	9.517	-0.152	-0.152	0.000	0.000	0.000	0.000
36	A	855	GLU	-1	-0.828	-0.913	1.832	-12.293	-16.485	11.646	-4.263	-3.190	-0.051
37	A	856	ILE	0	-0.011	-0.023	6.490	-0.395	-0.395	0.000	0.000	0.000	0.000
38	A	857	LEU	0	0.008	0.010	8.481	0.021	0.021	0.000	0.000	0.000	0.000
39	A	858	ASN	0	0.005	0.012	8.495	0.333	0.333	0.000	0.000	0.000	0.000
40	A	859	GLN	0	-0.069	-0.045	4.799	0.081	0.135	-0.001	-0.001	-0.052	0.000
41	A	860	LEU	0	0.043	0.033	9.717	0.062	0.062	0.000	0.000	0.000	0.000
42	A	861	GLY	0	0.011	0.012	13.033	0.181	0.181	0.000	0.000	0.000	0.000
43	A	862	ILE	0	-0.074	-0.029	13.918	0.148	0.148	0.000	0.000	0.000	0.000
44	A	863	LYS	1	0.910	0.945	13.102	0.676	0.676	0.000	0.000	0.000	0.000
45	A	864	ILE	0	0.023	0.004	15.133	0.065	0.065	0.000	0.000	0.000	0.000
46	A	865	PHE	0	-0.012	-0.004	16.217	0.001	0.001	0.000	0.000	0.000	0.000
47	A	866	ASP	-1	-0.868	-0.930	18.511	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	867	ASN	0	-0.058	-0.050	20.797	0.006	0.006	0.000	0.000	0.000	0.000
49	A	868	ILE	0	0.003	0.013	23.353	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	869	LYS	1	0.845	0.899	22.465	0.133	0.133	0.000	0.000	0.000	0.000
51	A	870	GLU	-1	-0.890	-0.948	25.866	-0.110	-0.110	0.000	0.000	0.000	0.000
52	A	871	THR	0	-0.012	-0.010	24.782	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	872	ASP	-1	-0.787	-0.870	21.728	-0.170	-0.170	0.000	0.000	0.000	0.000
54	A	873	LYS	1	0.818	0.902	23.016	0.108	0.108	0.000	0.000	0.000	0.000
55	A	874	LEU	0	0.013	0.008	21.945	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	875	ASN	0	0.016	-0.002	22.510	0.018	0.018	0.000	0.000	0.000	0.000
57	A	876	CYS	0	0.028	0.028	22.714	0.000	0.000	0.000	0.000	0.000	0.000
58	A	877	ILE	0	-0.041	-0.009	24.439	0.011	0.011	0.000	0.000	0.000	0.000
59	A	878	PHE	0	0.064	0.031	19.986	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	879	ALA	0	0.036	-0.013	24.658	0.023	0.023	0.000	0.000	0.000	0.000
61	A	880	PRO	0	0.033	0.018	27.659	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	881	LYS	1	0.920	0.961	29.613	0.086	0.086	0.000	0.000	0.000	0.000
63	A	882	ILE	0	0.044	0.034	32.140	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	883	LEU	0	-0.060	-0.026	30.459	0.010	0.010	0.000	0.000	0.000	0.000
65	A	884	ARG	1	0.905	0.921	34.395	0.057	0.057	0.000	0.000	0.000	0.000
66	A	885	THR	0	0.004	-0.001	30.370	0.005	0.005	0.000	0.000	0.000	0.000
67	A	886	GLU	-1	-0.774	-0.868	31.633	-0.053	-0.053	0.000	0.000	0.000	0.000
68	A	887	LYS	1	0.889	0.947	23.596	0.087	0.087	0.000	0.000	0.000	0.000
69	A	888	PHE	0	0.047	0.030	29.469	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	889	LEU	0	0.004	0.014	31.117	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	890	LYS	1	0.888	0.929	30.816	0.059	0.059	0.000	0.000	0.000	0.000
72	A	891	SER	0	-0.007	0.005	28.816	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	892	LEU	0	0.002	0.001	30.153	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	893	SER	0	-0.041	-0.033	32.689	0.008	0.008	0.000	0.000	0.000	0.000
75	A	894	PHE	0	-0.007	-0.009	26.008	0.005	0.005	0.000	0.000	0.000	0.000
76	A	895	GLU	-1	-0.832	-0.882	29.512	-0.119	-0.119	0.000	0.000	0.000	0.000
77	A	896	PRO	0	-0.011	-0.001	29.483	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	897	LEU	0	-0.032	-0.032	28.024	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	898	LYS	1	0.810	0.901	24.626	0.333	0.333	0.000	0.000	0.000	0.000
80	A	899	PHE	0	0.041	0.008	24.051	0.003	0.003	0.000	0.000	0.000	0.000
81	A	900	ALA	0	0.025	-0.009	27.519	0.008	0.008	0.000	0.000	0.000	0.000
82	A	901	LEU	0	-0.001	0.011	23.200	0.006	0.006	0.000	0.000	0.000	0.000
83	A	902	LYS	1	0.848	0.923	25.943	0.196	0.196	0.000	0.000	0.000	0.000
84	A	903	PRO	0	-0.024	-0.032	23.194	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	904	GLU	-1	-0.822	-0.934	22.181	-0.215	-0.215	0.000	0.000	0.000	0.000
86	A	905	PHE	0	0.030	0.038	19.210	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	906	ILE	0	-0.002	0.000	16.538	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	907	ILE	0	-0.036	-0.014	17.759	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	908	ASP	-1	-0.816	-0.903	19.176	-0.307	-0.307	0.000	0.000	0.000	0.000
90	A	909	LEU	0	0.001	0.014	15.499	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	910	LEU	0	0.003	0.001	12.586	-0.076	-0.076	0.000	0.000	0.000	0.000
92	A	911	LYS	1	0.775	0.881	15.431	0.268	0.268	0.000	0.000	0.000	0.000
93	A	912	GLN	0	-0.005	-0.020	18.016	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	913	ILE	0	0.026	0.020	11.456	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	914	HIS	0	-0.067	-0.033	10.415	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	915	SER	0	0.019	0.002	14.643	0.139	0.139	0.000	0.000	0.000	0.000
97	A	916	LYS	1	0.909	0.942	16.543	0.333	0.333	0.000	0.000	0.000	0.000
98	A	917	LYS	1	0.952	0.969	20.444	0.160	0.160	0.000	0.000	0.000	0.000
99	A	918	ASP	-1	-0.773	-0.869	20.694	-0.287	-0.287	0.000	0.000	0.000	0.000
100	A	919	LYS	1	0.864	0.934	21.917	0.225	0.225	0.000	0.000	0.000	0.000
101	A	920	LEU	0	-0.005	0.007	14.212	0.016	0.016	0.000	0.000	0.000	0.000
102	A	921	SER	0	-0.043	-0.017	18.272	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	922	GLN	0	0.027	-0.004	17.339	-0.120	-0.120	0.000	0.000	0.000	0.000
104	A	923	ILE	0	-0.002	0.010	13.486	0.058	0.058	0.000	0.000	0.000	0.000
105	A	924	ASN	0	-0.003	0.000	18.196	0.001	0.001	0.000	0.000	0.000	0.000
106	A	925	ILE	0	-0.015	0.022	20.121	0.043	0.043	0.000	0.000	0.000	0.000
107	A	926	ASN	0	0.009	-0.005	21.845	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	927	LEU	0	-0.003	-0.012	22.193	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	928	PHE	0	0.007	-0.004	25.227	0.013	0.013	0.000	0.000	0.000	0.000
110	A	929	ASP	-1	-0.831	-0.889	28.175	-0.230	-0.230	0.000	0.000	0.000	0.000
111	A	930	TYR	0	-0.044	-0.061	24.658	0.010	0.010	0.000	0.000	0.000	0.000
112	A	931	GLU	-1	-0.928	-0.942	28.073	-0.187	-0.187	0.000	0.000	0.000	0.000
113	A	932	ILE	0	-0.073	-0.024	28.148	0.015	0.015	0.000	0.000	0.000	0.000
114	A	933	ASN	0	0.004	-0.014	31.765	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	934	GLY	0	0.014	0.011	35.480	0.009	0.009	0.000	0.000	0.000	0.000
116	A	935	ILE	0	-0.031	-0.016	32.552	0.005	0.005	0.000	0.000	0.000	0.000
117	A	936	ASN	0	0.112	0.079	33.902	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	937	GLU	-1	-0.674	-0.837	35.352	-0.164	-0.164	0.000	0.000	0.000	0.000
119	A	938	SER	0	-0.061	-0.022	36.465	0.005	0.005	0.000	0.000	0.000	0.000
120	A	939	ILE	0	-0.047	-0.022	36.804	0.008	0.008	0.000	0.000	0.000	0.000
121	A	940	ILE	0	0.064	0.027	31.607	0.004	0.004	0.000	0.000	0.000	0.000
122	A	941	SER	0	-0.059	-0.046	34.778	0.002	0.002	0.000	0.000	0.000	0.000
123	A	942	LYS	1	0.883	0.936	36.835	0.108	0.108	0.000	0.000	0.000	0.000
124	A	943	THR	0	-0.038	-0.028	33.260	0.003	0.003	0.000	0.000	0.000	0.000
125	A	944	LYS	1	0.821	0.910	33.863	0.168	0.168	0.000	0.000	0.000	0.000
126	A	945	LEU	0	-0.034	0.007	36.044	0.003	0.003	0.000	0.000	0.000	0.000
127	A	946	PRO	0	0.010	0.010	38.379	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	947	THR	0	-0.014	-0.006	39.866	0.007	0.007	0.000	0.000	0.000	0.000
129	A	948	LYS	1	0.827	0.924	34.063	0.101	0.101	0.000	0.000	0.000	0.000
130	A	949	VAL	0	0.004	0.003	39.832	0.004	0.004	0.000	0.000	0.000	0.000
131	A	950	PHE	0	-0.022	-0.029	40.906	0.003	0.003	0.000	0.000	0.000	0.000
132	A	951	GLU	-1	-0.798	-0.880	41.419	-0.073	-0.073	0.000	0.000	0.000	0.000
133	A	952	ARG	1	0.856	0.919	40.166	0.096	0.096	0.000	0.000	0.000	0.000
134	A	953	ALA	0	-0.041	-0.004	46.286	0.002	0.002	0.000	0.000	0.000	0.000
135	A	954	ASN	0	-0.030	-0.014	48.287	0.003	0.003	0.000	0.000	0.000	0.000
136	A	955	ILE	0	-0.041	-0.014	47.218	0.004	0.004	0.000	0.000	0.000	0.000
137	A	956	ARG	1	0.862	0.922	44.758	0.056	0.056	0.000	0.000	0.000	0.000
138	A	957	CYS	0	-0.068	-0.022	46.532	0.001	0.001	0.000	0.000	0.000	0.000
139	A	958	ILE	0	-0.002	0.007	45.393	0.001	0.001	0.000	0.000	0.000	0.000
140	A	959	ASN	0	-0.017	-0.017	48.441	0.004	0.004	0.000	0.000	0.000	0.000
141	A	960	LEU	0	0.020	0.001	43.412	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	961	VAL	0	-0.020	-0.001	47.993	0.003	0.003	0.000	0.000	0.000	0.000
143	A	962	ASN	0	0.049	0.005	46.761	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	963	ASP	-1	-0.808	-0.871	46.219	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	964	ILE	0	0.025	0.026	43.186	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	965	PRO	0	-0.021	-0.031	43.435	0.002	0.002	0.000	0.000	0.000	0.000
147	A	966	GLY	0	0.018	0.015	39.176	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	967	GLY	0	0.015	0.029	38.627	0.002	0.002	0.000	0.000	0.000	0.000
149	A	968	VAL	0	-0.004	-0.030	40.220	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	969	ASP	-1	-0.877	-0.924	37.409	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	970	THR	0	0.017	-0.004	34.381	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	971	ILE	0	-0.022	-0.009	36.556	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	972	GLY	0	0.043	0.007	39.459	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	973	SER	0	-0.036	-0.010	34.720	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	974	VAL	0	-0.028	-0.016	34.784	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	975	LEU	0	0.001	-0.007	36.508	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	976	LYS	1	0.896	0.956	37.732	0.035	0.035	0.000	0.000	0.000	0.000
158	A	977	ALA	0	0.034	0.041	33.881	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	978	HIS	0	-0.023	-0.044	35.258	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	979	GLY	0	-0.009	-0.013	38.448	0.000	0.000	0.000	0.000	0.000	0.000
161	A	980	ILE	0	-0.069	-0.021	41.005	0.003	0.003	0.000	0.000	0.000	0.000
162	A	981	GLU	-1	-0.778	-0.872	42.138	-0.044	-0.044	0.000	0.000	0.000	0.000
163	A	982	LYS	1	0.830	0.891	43.187	0.039	0.039	0.000	0.000	0.000	0.000
164	A	983	ILE	0	0.008	0.007	41.854	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	984	ASN	0	-0.044	-0.023	45.245	0.004	0.004	0.000	0.000	0.000	0.000
166	A	985	VAL	0	0.037	0.016	45.035	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	986	LEU	0	0.009	0.013	48.154	0.003	0.003	0.000	0.000	0.000	0.000
168	A	987	ARG	1	0.814	0.865	51.104	0.003	0.003	0.000	0.000	0.000	0.000
169	A	988	SER	0	-0.017	-0.016	52.077	0.000	0.000	0.000	0.000	0.000	0.000
170	A	989	LYS	1	0.912	0.932	54.001	0.005	0.005	0.000	0.000	0.000	0.000
171	A	990	LYS	1	0.964	0.996	53.329	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	991	CYS	0	-0.013	0.020	54.891	0.000	0.000	0.000	0.000	0.000	0.000
173	A	992	THR	0	0.036	-0.009	57.408	0.000	0.000	0.000	0.000	0.000	0.000
174	A	993	PHE	0	0.036	0.003	58.767	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	994	GLU	-1	-0.727	-0.829	59.156	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	995	ASP	-1	-0.785	-0.852	54.698	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	996	ILE	0	-0.075	-0.029	54.237	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	997	ILE	0	0.042	0.026	49.341	0.000	0.000	0.000	0.000	0.000	0.000
179	A	998	PRO	0	0.025	0.008	53.929	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	999	ASN	0	-0.076	-0.053	50.747	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	1000	ASP	-1	-0.898	-0.942	52.830	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	1001	VAL	0	-0.012	-0.006	50.072	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	1009	ILE	0	0.071	0.042	53.654	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	1010	PHE	0	-0.075	-0.049	54.247	0.002	0.002	0.000	0.000	0.000	0.000
185	A	1011	LYS	1	0.920	0.973	55.210	0.022	0.022	0.000	0.000	0.000	0.000
186	A	1012	TYR	0	-0.048	-0.039	55.289	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1013	VAL	0	0.053	0.016	50.029	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	1014	LEU	0	-0.046	-0.014	51.751	0.002	0.002	0.000	0.000	0.000	0.000
189	A	1015	ILE	0	0.027	0.017	45.667	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	1016	VAL	0	-0.046	-0.037	49.409	0.003	0.003	0.000	0.000	0.000	0.000
191	A	1017	THR	0	0.023	-0.004	48.324	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	1018	LYS	1	0.959	0.972	50.359	0.009	0.009	0.000	0.000	0.000	0.000
193	A	1019	ALA	0	0.071	0.031	53.996	0.000	0.000	0.000	0.000	0.000	0.000
194	A	1020	SER	0	-0.023	-0.021	57.191	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1021	GLN	0	-0.045	-0.038	51.797	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	1022	VAL	0	0.063	0.042	56.196	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1023	LYS	1	0.964	1.004	58.205	0.014	0.014	0.000	0.000	0.000	0.000
198	A	1024	LYS	1	0.801	0.908	58.006	0.009	0.009	0.000	0.000	0.000	0.000
199	A	1025	PHE	0	0.042	0.005	54.389	0.001	0.001	0.000	0.000	0.000	0.000
200	A	1026	THR	0	-0.004	-0.018	59.381	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1027	LYS	1	0.851	0.909	61.804	0.011	0.011	0.000	0.000	0.000	0.000
202	A	1028	LEU	0	-0.009	-0.017	60.152	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1029	ILE	0	0.052	0.027	58.105	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1030	ASN	0	-0.054	-0.026	62.740	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	1031	ASP	-1	-0.844	-0.915	66.082	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	1032	ARG	1	0.774	0.876	64.647	0.011	0.011	0.000	0.000	0.000	0.000
207	A	1033	ASP	-1	-0.733	-0.841	62.558	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	1034	LYS	1	0.943	0.989	65.315	0.016	0.016	0.000	0.000	0.000	0.000
209	A	1035	ASN	0	0.001	-0.009	67.060	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1036	GLU	-1	-0.823	-0.903	62.009	-0.028	-0.028	0.000	0.000	0.000	0.000
211	A	1037	THR	0	-0.029	0.007	59.560	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1038	ILE	0	-0.052	-0.027	57.573	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1039	LEU	0	-0.006	0.015	51.774	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	1040	ILE	0	-0.033	-0.022	53.738	0.001	0.001	0.000	0.000	0.000	0.000
215	A	1041	VAL	0	0.005	0.005	48.955	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1042	GLU	-1	-0.829	-0.904	48.756	-0.032	-0.032	0.000	0.000	0.000	0.000
217	A	1043	TRP	0	0.079	0.012	38.828	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	1044	ASN	0	-0.033	-0.026	44.237	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	1045	TRP	0	0.055	0.031	45.013	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	1046	CYS	0	-0.017	0.008	43.047	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	1047	VAL	0	0.018	0.012	39.549	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	1048	GLU	-1	-0.782	-0.868	40.757	-0.065	-0.065	0.000	0.000	0.000	0.000
223	A	1049	SER	0	0.026	0.005	42.790	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	1050	ILE	0	-0.020	-0.009	37.088	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	1051	PHE	0	-0.042	-0.033	36.246	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	1052	HIS	0	-0.016	-0.009	39.353	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	1053	LEU	0	-0.027	-0.003	36.192	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	1054	ASN	0	-0.030	-0.020	40.766	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	1055	VAL	0	0.017	0.018	44.571	0.002	0.002	0.000	0.000	0.000	0.000
230	A	1056	ASP	-1	-0.777	-0.878	47.125	-0.056	-0.056	0.000	0.000	0.000	0.000
231	A	1057	PHE	0	-0.030	-0.030	50.437	0.003	0.003	0.000	0.000	0.000	0.000
232	A	1058	THR	0	-0.057	-0.031	53.706	0.004	0.004	0.000	0.000	0.000	0.000
233	A	1059	SER	0	-0.018	-0.006	51.599	0.003	0.003	0.000	0.000	0.000	0.000
234	A	1060	LYS	1	0.898	0.949	54.323	0.034	0.034	0.000	0.000	0.000	0.000
235	A	1061	LYS	1	0.841	0.901	47.115	0.058	0.058	0.000	0.000	0.000	0.000
236	A	1062	ASN	0	-0.023	-0.029	48.991	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	1063	VAL	0	0.028	0.037	51.547	0.001	0.001	0.000	0.000	0.000	0.000
238	A	1064	LEU	0	-0.033	-0.017	53.175	0.001	0.001	0.000	0.000	0.000	0.000
239	A	1065	TYR	0	-0.010	-0.025	56.017	0.001	0.001	0.000	0.000	0.000	0.000
240	A	1066	GLN	0	0.052	0.032	56.623	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	1067	LYS	1	0.809	0.906	58.784	0.024	0.024	0.000	0.000	0.000	0.000
242	A	1068	LYS	1	0.963	0.968	57.790	0.039	0.039	0.000	0.000	0.000	0.000
243	A	1069	ASN	0	0.047	0.030	61.894	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)