FMO DATABASE

FMODB ID: 5N34Z

Calculation Name: 3KCI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KCI

Chain ID: A

ChEMBL ID:

UniProt ID: O95714

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	366
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5710409.976059
FMO2-HF: Nuclear repulsion	5574444.426662
FMO2-HF: Total energy	-135965.549397
FMO2-MP2: Total energy	-136360.137434

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:3953:THR)

Summations of interaction energy for fragment #1(A:3953: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.
-4.041	1.832	2.351	-2.247	-5.972	-0.006

Interaction energy analysis for fragmet #1(A:3953:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.016

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	3955	TYR	0	-0.006	-0.004	2.905	-3.130	1.060	1.141	-1.682	-3.649	-0.007
4	A	3956	GLY	0	0.045	0.017	4.388	0.130	0.167	-0.001	-0.011	-0.026	0.000
5	A	3957	TRP	0	-0.045	-0.043	7.825	0.087	0.087	0.000	0.000	0.000	0.000
6	A	3958	GLY	0	0.021	0.005	10.975	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	3959	HIS	0	0.007	-0.004	14.755	0.021	0.021	0.000	0.000	0.000	0.000
8	A	3960	ASN	0	-0.025	-0.029	14.143	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	3961	HIS	0	0.014	0.017	16.234	0.017	0.017	0.000	0.000	0.000	0.000
10	A	3962	ARG	1	0.853	0.923	19.217	0.061	0.061	0.000	0.000	0.000	0.000
11	A	3963	GLY	0	0.072	0.049	16.431	0.004	0.004	0.000	0.000	0.000	0.000
12	A	3964	GLN	0	-0.002	0.000	15.391	0.012	0.012	0.000	0.000	0.000	0.000
13	A	3965	LEU	0	0.000	-0.005	10.271	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	3966	GLY	0	-0.065	-0.019	10.470	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	3967	GLY	0	0.069	0.020	12.136	0.045	0.045	0.000	0.000	0.000	0.000
16	A	3968	ILE	0	-0.077	-0.026	8.414	0.042	0.042	0.000	0.000	0.000	0.000
17	A	3969	GLU	-1	-0.895	-0.957	11.773	0.043	0.043	0.000	0.000	0.000	0.000
18	A	3970	GLY	0	0.054	0.045	14.016	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	3971	ALA	0	-0.028	-0.026	16.101	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	3972	LYS	1	0.811	0.888	16.930	0.050	0.050	0.000	0.000	0.000	0.000
21	A	3973	VAL	0	0.013	0.026	10.351	0.023	0.023	0.000	0.000	0.000	0.000
22	A	3974	LYS	1	0.980	0.990	13.367	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	3975	VAL	0	0.005	0.018	10.771	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	3976	PRO	0	-0.037	-0.006	7.494	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	3977	THR	0	0.002	-0.002	6.582	0.181	0.181	0.000	0.000	0.000	0.000
26	A	3978	PRO	0	-0.010	-0.003	2.314	-1.155	-0.569	1.081	-0.358	-1.309	0.001
27	A	3979	CYS	0	-0.012	0.004	3.807	0.276	0.366	0.004	0.055	-0.149	0.000
28	A	3980	GLU	-1	-0.891	-0.951	4.862	1.196	1.385	-0.001	-0.007	-0.180	0.000
29	A	3981	ALA	0	0.026	0.011	5.959	0.158	0.158	0.000	0.000	0.000	0.000
30	A	3982	LEU	0	0.032	0.008	7.043	0.023	0.023	0.000	0.000	0.000	0.000
31	A	3983	ALA	0	-0.002	-0.004	3.096	-0.409	0.026	0.131	-0.207	-0.358	0.000
32	A	3984	THR	0	-0.064	-0.021	4.997	0.192	0.246	-0.001	-0.001	-0.050	0.000
33	A	3985	LEU	0	-0.012	-0.006	7.899	-0.097	-0.097	0.000	0.000	0.000	0.000
34	A	3986	ARG	1	0.869	0.940	7.162	-0.401	-0.401	0.000	0.000	0.000	0.000
35	A	3987	PRO	0	-0.004	0.008	7.411	-0.142	-0.142	0.000	0.000	0.000	0.000
36	A	3988	VAL	0	-0.035	-0.027	9.769	-0.091	-0.091	0.000	0.000	0.000	0.000
37	A	3989	GLN	0	-0.026	-0.014	12.480	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	3990	LEU	0	-0.009	0.002	8.729	0.031	0.031	0.000	0.000	0.000	0.000
39	A	3991	ILE	0	-0.012	-0.010	13.235	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	3992	GLY	0	0.074	0.041	16.370	0.026	0.026	0.000	0.000	0.000	0.000
41	A	3993	GLY	0	0.044	0.024	17.487	0.005	0.005	0.000	0.000	0.000	0.000
42	A	3994	GLU	-1	-0.803	-0.891	20.195	-0.090	-0.090	0.000	0.000	0.000	0.000
43	A	3995	GLN	0	-0.017	-0.011	19.702	0.023	0.023	0.000	0.000	0.000	0.000
44	A	3996	THR	0	0.030	0.022	18.795	0.008	0.008	0.000	0.000	0.000	0.000
45	A	3997	LEU	0	-0.010	0.008	11.472	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	3998	PHE	0	-0.012	-0.005	16.182	0.036	0.036	0.000	0.000	0.000	0.000
47	A	3999	ALA	0	0.005	-0.001	12.342	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	4000	VAL	0	0.019	0.017	14.193	0.041	0.041	0.000	0.000	0.000	0.000
49	A	4001	THR	0	0.013	-0.019	13.331	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	4002	ALA	0	0.028	0.001	13.406	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	4003	ASP	-1	-0.881	-0.923	15.223	0.030	0.030	0.000	0.000	0.000	0.000
52	A	4004	GLY	0	0.003	0.013	17.749	0.003	0.003	0.000	0.000	0.000	0.000
53	A	4005	LYS	1	0.870	0.946	17.451	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	4006	LEU	0	0.025	0.012	17.520	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	4007	TYR	0	0.007	-0.005	14.720	0.025	0.025	0.000	0.000	0.000	0.000
56	A	4008	ALA	0	0.013	0.012	16.701	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	4009	THR	0	-0.016	-0.024	13.830	0.036	0.036	0.000	0.000	0.000	0.000
58	A	4010	GLY	0	0.027	0.022	17.161	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	4011	TYR	0	0.013	-0.024	19.022	0.017	0.017	0.000	0.000	0.000	0.000
60	A	4012	GLY	0	0.078	0.026	22.644	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	4013	ALA	0	-0.041	-0.012	25.280	0.003	0.003	0.000	0.000	0.000	0.000
62	A	4014	GLY	0	0.012	-0.008	28.066	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	4015	GLY	0	0.054	0.040	28.280	0.000	0.000	0.000	0.000	0.000	0.000
64	A	4016	ARG	1	0.782	0.863	24.110	0.072	0.072	0.000	0.000	0.000	0.000
65	A	4017	LEU	0	-0.012	0.004	20.205	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	4018	GLY	0	0.027	0.015	22.519	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	4019	ILE	0	0.022	-0.011	21.187	0.003	0.003	0.000	0.000	0.000	0.000
68	A	4020	GLY	0	-0.019	-0.001	24.447	0.007	0.007	0.000	0.000	0.000	0.000
69	A	4021	GLY	0	-0.039	-0.021	27.457	0.002	0.002	0.000	0.000	0.000	0.000
70	A	4022	THR	0	-0.024	-0.042	28.326	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	4023	GLU	-1	-0.938	-0.950	26.243	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	4024	SER	0	-0.004	-0.014	22.618	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	4025	VAL	0	-0.008	0.016	18.451	0.010	0.010	0.000	0.000	0.000	0.000
74	A	4026	SER	0	-0.009	-0.024	17.196	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	4027	THR	0	0.039	0.026	14.304	0.018	0.018	0.000	0.000	0.000	0.000
76	A	4028	PRO	0	-0.037	-0.006	11.266	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	4029	THR	0	-0.038	-0.017	14.590	0.036	0.036	0.000	0.000	0.000	0.000
78	A	4030	LEU	0	0.008	0.003	18.042	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	4031	LEU	0	-0.001	-0.004	19.441	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	4032	GLU	-1	-0.741	-0.846	22.358	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	4033	SER	0	-0.069	-0.048	24.479	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	4034	ILE	0	-0.004	-0.005	23.872	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	4035	GLN	0	-0.006	0.001	23.106	0.003	0.003	0.000	0.000	0.000	0.000
84	A	4036	HIS	0	-0.037	-0.016	24.313	0.005	0.005	0.000	0.000	0.000	0.000
85	A	4037	VAL	0	-0.021	0.001	25.925	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	4038	PHE	0	-0.021	0.012	19.463	0.002	0.002	0.000	0.000	0.000	0.000
87	A	4039	ILE	0	-0.027	-0.029	21.031	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	4040	LYS	1	0.917	0.953	19.898	0.092	0.092	0.000	0.000	0.000	0.000
89	A	4041	LYS	1	0.843	0.906	19.461	0.155	0.155	0.000	0.000	0.000	0.000
90	A	4042	VAL	0	0.012	0.012	19.425	0.021	0.021	0.000	0.000	0.000	0.000
91	A	4043	ALA	0	-0.037	-0.004	20.885	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	4044	VAL	0	0.047	0.004	20.434	0.016	0.016	0.000	0.000	0.000	0.000
93	A	4045	ASN	0	0.009	0.029	22.460	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	4046	SER	0	0.058	0.042	21.104	0.011	0.011	0.000	0.000	0.000	0.000
95	A	4047	GLY	0	-0.002	-0.016	22.047	0.002	0.002	0.000	0.000	0.000	0.000
96	A	4048	GLY	0	-0.039	-0.026	24.313	0.013	0.013	0.000	0.000	0.000	0.000
97	A	4049	LYS	1	0.804	0.897	24.787	0.071	0.071	0.000	0.000	0.000	0.000
98	A	4050	HIS	0	-0.017	-0.007	26.933	0.010	0.010	0.000	0.000	0.000	0.000
99	A	4051	CYS	0	-0.036	-0.002	22.423	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	4052	LEU	0	0.000	0.003	25.425	0.012	0.012	0.000	0.000	0.000	0.000
101	A	4053	ALA	0	-0.002	-0.002	23.722	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	4054	LEU	0	-0.035	-0.004	23.997	0.009	0.009	0.000	0.000	0.000	0.000
103	A	4055	SER	0	0.034	-0.011	24.089	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	4056	SER	0	-0.080	-0.072	24.736	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	4057	GLU	-1	-0.804	-0.871	26.224	-0.049	-0.049	0.000	0.000	0.000	0.000
106	A	4058	GLY	0	-0.021	0.004	28.641	0.002	0.002	0.000	0.000	0.000	0.000
107	A	4059	GLU	-1	-0.784	-0.869	29.767	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	4060	VAL	0	0.007	-0.010	28.832	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	4061	TYR	0	-0.018	-0.004	27.406	0.008	0.008	0.000	0.000	0.000	0.000
110	A	4062	SER	0	-0.018	-0.024	28.105	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	4063	TRP	0	-0.010	-0.012	22.225	0.008	0.008	0.000	0.000	0.000	0.000
112	A	4064	GLY	0	0.021	0.014	28.179	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	4065	GLU	-1	-0.806	-0.912	29.151	-0.057	-0.057	0.000	0.000	0.000	0.000
114	A	4066	ALA	0	0.002	-0.002	31.894	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	4067	GLU	-1	-0.881	-0.949	34.724	-0.044	-0.044	0.000	0.000	0.000	0.000
116	A	4068	ASP	-1	-0.808	-0.917	35.908	-0.056	-0.056	0.000	0.000	0.000	0.000
117	A	4069	GLY	0	0.025	0.018	37.845	0.000	0.000	0.000	0.000	0.000	0.000
118	A	4070	LYS	1	0.838	0.925	31.460	0.064	0.064	0.000	0.000	0.000	0.000
119	A	4071	LEU	0	-0.008	0.014	30.987	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	4072	GLY	0	0.018	0.025	33.554	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	4073	HIS	0	0.037	0.005	32.984	0.004	0.004	0.000	0.000	0.000	0.000
122	A	4074	GLY	0	-0.056	-0.054	38.100	0.003	0.003	0.000	0.000	0.000	0.000
123	A	4075	ASN	0	-0.048	-0.022	39.717	0.002	0.002	0.000	0.000	0.000	0.000
124	A	4076	ARG	1	0.893	0.923	38.800	0.036	0.036	0.000	0.000	0.000	0.000
125	A	4077	SER	0	0.008	0.016	38.334	0.001	0.001	0.000	0.000	0.000	0.000
126	A	4078	PRO	0	0.012	-0.008	33.825	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	4079	CYS	0	-0.052	-0.007	32.258	0.004	0.004	0.000	0.000	0.000	0.000
128	A	4080	ASP	-1	-0.805	-0.903	29.822	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	4081	ARG	1	0.856	0.934	27.746	0.008	0.008	0.000	0.000	0.000	0.000
130	A	4082	PRO	0	-0.044	-0.015	25.517	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	4083	ARG	1	0.918	0.966	28.430	0.036	0.036	0.000	0.000	0.000	0.000
132	A	4084	VAL	0	0.027	0.022	31.861	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	4085	ILE	0	-0.029	-0.026	32.174	0.002	0.002	0.000	0.000	0.000	0.000
134	A	4086	GLU	-1	-0.831	-0.927	34.907	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	4087	SER	0	-0.060	-0.024	38.179	0.001	0.001	0.000	0.000	0.000	0.000
136	A	4088	LEU	0	-0.018	-0.007	33.650	0.000	0.000	0.000	0.000	0.000	0.000
137	A	4089	ARG	1	0.834	0.900	35.509	0.033	0.033	0.000	0.000	0.000	0.000
138	A	4090	GLY	0	-0.010	-0.005	37.107	0.002	0.002	0.000	0.000	0.000	0.000
139	A	4091	ILE	0	-0.054	-0.021	35.828	0.000	0.000	0.000	0.000	0.000	0.000
140	A	4092	GLU	-1	-0.914	-0.949	31.331	-0.072	-0.072	0.000	0.000	0.000	0.000
141	A	4093	VAL	0	-0.044	-0.028	29.578	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	4094	VAL	0	-0.030	-0.031	28.050	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	4095	ASP	-1	-0.805	-0.881	24.734	-0.163	-0.163	0.000	0.000	0.000	0.000
144	A	4096	VAL	0	-0.034	-0.019	24.539	0.013	0.013	0.000	0.000	0.000	0.000
145	A	4097	ALA	0	0.014	0.001	25.460	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	4098	ALA	0	0.023	0.014	25.846	0.011	0.011	0.000	0.000	0.000	0.000
147	A	4099	GLY	0	0.005	-0.002	26.783	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	4100	GLY	0	-0.068	-0.057	28.748	0.001	0.001	0.000	0.000	0.000	0.000
149	A	4101	ALA	0	-0.051	-0.025	29.743	0.005	0.005	0.000	0.000	0.000	0.000
150	A	4102	HIS	0	-0.018	-0.016	31.830	0.007	0.007	0.000	0.000	0.000	0.000
151	A	4103	SER	0	0.002	0.005	30.772	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	4104	ALA	0	0.026	0.012	30.508	0.006	0.006	0.000	0.000	0.000	0.000
153	A	4105	CYS	0	-0.014	-0.002	30.088	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	4106	VAL	0	0.014	0.019	30.070	0.004	0.004	0.000	0.000	0.000	0.000
155	A	4107	THR	0	0.008	0.011	31.216	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	4108	ALA	0	0.082	0.035	32.499	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	4109	ALA	0	-0.048	-0.019	33.492	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	4110	GLY	0	-0.008	0.003	34.116	0.001	0.001	0.000	0.000	0.000	0.000
159	A	4111	ASP	-1	-0.812	-0.881	35.189	-0.062	-0.062	0.000	0.000	0.000	0.000
160	A	4112	LEU	0	-0.001	-0.009	33.055	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	4113	TYR	0	0.000	-0.003	34.802	0.006	0.006	0.000	0.000	0.000	0.000
162	A	4114	THR	0	0.007	-0.021	34.613	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	4115	TRP	0	-0.014	-0.011	32.015	0.005	0.005	0.000	0.000	0.000	0.000
164	A	4116	GLY	0	0.009	0.002	35.472	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	4117	LYS	1	0.818	0.887	36.498	0.056	0.056	0.000	0.000	0.000	0.000
166	A	4118	GLY	0	0.072	0.020	38.298	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	4119	ARG	1	0.916	0.957	40.559	0.043	0.043	0.000	0.000	0.000	0.000
168	A	4120	TYR	0	-0.033	-0.030	39.641	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	4121	GLY	0	0.043	0.038	40.701	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	4122	ARG	1	0.829	0.907	34.971	0.066	0.066	0.000	0.000	0.000	0.000
171	A	4123	LEU	0	-0.017	0.008	36.731	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	4124	GLY	0	-0.010	0.018	38.653	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	4125	HIS	0	0.051	0.004	39.881	0.002	0.002	0.000	0.000	0.000	0.000
174	A	4126	SER	0	-0.008	-0.008	43.915	0.002	0.002	0.000	0.000	0.000	0.000
175	A	4127	ASP	-1	-0.860	-0.923	45.338	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	4128	SER	0	-0.071	-0.060	44.031	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	4129	GLU	-1	-0.913	-0.937	44.342	-0.038	-0.038	0.000	0.000	0.000	0.000
178	A	4130	ASP	-1	-0.814	-0.897	41.577	-0.049	-0.049	0.000	0.000	0.000	0.000
179	A	4131	GLN	0	-0.043	-0.012	40.146	0.003	0.003	0.000	0.000	0.000	0.000
180	A	4132	LEU	0	0.002	0.003	39.513	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	4133	LYS	1	0.937	0.986	38.879	0.036	0.036	0.000	0.000	0.000	0.000
182	A	4134	PRO	0	-0.009	0.005	35.659	0.000	0.000	0.000	0.000	0.000	0.000
183	A	4135	LYS	1	0.883	0.957	38.131	0.051	0.051	0.000	0.000	0.000	0.000
184	A	4136	LEU	0	0.004	0.010	39.405	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	4137	VAL	0	-0.007	-0.018	37.737	0.002	0.002	0.000	0.000	0.000	0.000
186	A	4138	GLU	-1	-0.863	-0.938	40.608	-0.047	-0.047	0.000	0.000	0.000	0.000
187	A	4139	ALA	0	-0.023	-0.007	42.811	0.000	0.000	0.000	0.000	0.000	0.000
188	A	4140	LEU	0	-0.025	-0.014	36.795	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	4141	GLN	0	-0.015	-0.012	40.414	0.000	0.000	0.000	0.000	0.000	0.000
190	A	4142	GLY	0	-0.023	-0.008	41.831	0.002	0.002	0.000	0.000	0.000	0.000
191	A	4143	HIS	1	0.797	0.891	38.474	0.067	0.067	0.000	0.000	0.000	0.000
192	A	4144	ARG	1	0.900	0.970	33.294	0.081	0.081	0.000	0.000	0.000	0.000
193	A	4145	VAL	0	-0.032	-0.028	31.508	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	4146	VAL	0	-0.027	-0.023	29.164	0.000	0.000	0.000	0.000	0.000	0.000
195	A	4147	ASP	-1	-0.764	-0.864	25.667	-0.181	-0.181	0.000	0.000	0.000	0.000
196	A	4148	ILE	0	-0.022	-0.011	27.349	0.013	0.013	0.000	0.000	0.000	0.000
197	A	4149	ALA	0	0.016	0.027	26.781	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	4150	CYS	0	0.009	0.009	27.737	0.012	0.012	0.000	0.000	0.000	0.000
199	A	4151	GLY	0	0.071	0.031	27.908	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	4152	SER	0	-0.021	-0.022	27.475	0.007	0.007	0.000	0.000	0.000	0.000
201	A	4153	GLY	0	0.007	0.002	30.276	0.002	0.002	0.000	0.000	0.000	0.000
202	A	4154	ASP	-1	-0.810	-0.907	33.106	-0.058	-0.058	0.000	0.000	0.000	0.000
203	A	4155	ALA	0	-0.025	0.002	32.683	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	4156	GLN	0	0.040	0.019	30.154	0.010	0.010	0.000	0.000	0.000	0.000
205	A	4157	THR	0	-0.009	-0.019	32.256	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	4158	LEU	0	-0.012	-0.009	29.239	0.006	0.006	0.000	0.000	0.000	0.000
207	A	4159	CYS	0	-0.005	-0.002	31.107	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	4160	LEU	0	0.001	0.026	28.617	0.003	0.003	0.000	0.000	0.000	0.000
209	A	4161	THR	0	-0.012	-0.035	31.966	0.000	0.000	0.000	0.000	0.000	0.000
210	A	4162	ASP	-1	-0.862	-0.946	33.230	-0.088	-0.088	0.000	0.000	0.000	0.000
211	A	4163	ASP	-1	-0.820	-0.874	34.225	-0.078	-0.078	0.000	0.000	0.000	0.000
212	A	4164	ASP	-1	-0.854	-0.928	33.436	-0.103	-0.103	0.000	0.000	0.000	0.000
213	A	4165	THR	0	-0.002	0.001	35.016	0.005	0.005	0.000	0.000	0.000	0.000
214	A	4166	VAL	0	0.018	0.020	31.995	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	4167	TRP	0	-0.019	-0.041	34.601	0.009	0.009	0.000	0.000	0.000	0.000
216	A	4168	SER	0	-0.021	-0.030	34.784	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	4169	TRP	0	-0.027	-0.019	35.145	0.005	0.005	0.000	0.000	0.000	0.000
218	A	4170	GLY	0	0.020	0.013	36.705	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	4171	ASP	-1	-0.772	-0.894	36.961	-0.061	-0.061	0.000	0.000	0.000	0.000
220	A	4172	GLY	0	0.021	0.006	37.395	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	4173	ASP	-1	-0.855	-0.927	37.695	-0.061	-0.061	0.000	0.000	0.000	0.000
222	A	4174	TYR	0	-0.041	-0.053	35.247	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	4175	GLY	0	0.019	0.019	36.255	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	4176	LYS	1	0.775	0.879	32.889	0.074	0.074	0.000	0.000	0.000	0.000
225	A	4177	LEU	0	-0.009	0.013	34.101	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	4178	GLY	0	-0.008	0.011	36.295	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	4179	ARG	1	0.892	0.918	36.999	0.072	0.072	0.000	0.000	0.000	0.000
228	A	4180	GLY	0	-0.049	-0.025	40.028	0.004	0.004	0.000	0.000	0.000	0.000
229	A	4181	GLY	0	0.024	0.009	41.830	0.001	0.001	0.000	0.000	0.000	0.000
230	A	4182	SER	0	0.034	-0.015	41.014	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	4183	ASP	-1	-0.914	-0.923	42.107	-0.049	-0.049	0.000	0.000	0.000	0.000
232	A	4184	GLY	0	0.028	0.005	41.382	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	4185	CYS	0	-0.097	-0.030	41.603	0.001	0.001	0.000	0.000	0.000	0.000
234	A	4186	LYS	1	0.914	0.945	41.725	0.043	0.043	0.000	0.000	0.000	0.000
235	A	4187	VAL	0	0.030	0.036	42.827	0.000	0.000	0.000	0.000	0.000	0.000
236	A	4188	PRO	0	0.019	0.012	38.950	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	4189	MET	0	-0.025	-0.012	40.120	0.004	0.004	0.000	0.000	0.000	0.000
238	A	4190	LYS	1	0.977	0.995	39.262	0.067	0.067	0.000	0.000	0.000	0.000
239	A	4191	ILE	0	-0.042	-0.014	34.624	0.003	0.003	0.000	0.000	0.000	0.000
240	A	4192	ASP	-1	-0.861	-0.945	37.928	-0.070	-0.070	0.000	0.000	0.000	0.000
241	A	4193	SER	0	-0.049	-0.027	37.073	0.000	0.000	0.000	0.000	0.000	0.000
242	A	4194	LEU	0	-0.032	-0.030	32.459	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	4195	THR	0	-0.032	-0.008	35.147	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	4196	GLY	0	-0.008	0.010	36.606	0.003	0.003	0.000	0.000	0.000	0.000
245	A	4197	LEU	0	-0.063	-0.017	32.815	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	4198	GLY	0	0.029	0.013	31.118	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	4199	VAL	0	-0.057	-0.033	28.456	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	4200	VAL	0	-0.044	-0.032	24.068	0.004	0.004	0.000	0.000	0.000	0.000
249	A	4201	LYS	1	0.791	0.888	21.868	0.191	0.191	0.000	0.000	0.000	0.000
250	A	4202	VAL	0	-0.020	-0.012	25.250	0.006	0.006	0.000	0.000	0.000	0.000
251	A	4203	GLU	-1	-0.851	-0.933	21.874	-0.222	-0.222	0.000	0.000	0.000	0.000
252	A	4204	CYS	0	-0.040	-0.017	25.293	0.015	0.015	0.000	0.000	0.000	0.000
253	A	4205	GLY	0	0.049	0.036	24.741	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	4206	SER	0	-0.061	-0.034	25.458	0.014	0.014	0.000	0.000	0.000	0.000
255	A	4207	GLN	0	-0.038	-0.024	27.862	0.005	0.005	0.000	0.000	0.000	0.000
256	A	4208	PHE	0	-0.009	-0.003	23.676	0.007	0.007	0.000	0.000	0.000	0.000
257	A	4209	SER	0	0.005	0.001	28.625	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	4210	VAL	0	0.023	0.012	23.617	0.002	0.002	0.000	0.000	0.000	0.000
259	A	4211	ALA	0	0.015	0.011	26.971	0.002	0.002	0.000	0.000	0.000	0.000
260	A	4212	LEU	0	-0.013	0.009	20.944	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	4213	THR	0	0.052	0.021	25.167	0.002	0.002	0.000	0.000	0.000	0.000
262	A	4214	LYS	1	0.995	0.997	24.256	0.160	0.160	0.000	0.000	0.000	0.000
263	A	4215	SER	0	-0.044	-0.031	25.588	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	4216	GLY	0	0.013	0.010	23.567	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	4217	ALA	0	-0.027	0.004	23.953	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	4218	VAL	0	0.063	0.022	22.389	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	4219	TYR	0	-0.005	-0.006	25.735	0.016	0.016	0.000	0.000	0.000	0.000
268	A	4220	THR	0	0.002	-0.013	25.921	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	4221	TRP	0	-0.045	-0.027	28.968	0.007	0.007	0.000	0.000	0.000	0.000
270	A	4222	GLY	0	0.027	0.011	31.067	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	4223	LYS	1	0.866	0.945	31.637	0.073	0.073	0.000	0.000	0.000	0.000
272	A	4224	GLY	0	0.030	0.011	30.834	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	4225	ASP	-1	-0.817	-0.924	30.966	-0.073	-0.073	0.000	0.000	0.000	0.000
274	A	4226	TYR	0	-0.006	-0.021	27.487	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	4227	HIS	0	0.019	0.007	26.535	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	4228	ARG	1	0.857	0.936	24.864	0.093	0.093	0.000	0.000	0.000	0.000
277	A	4229	LEU	0	-0.030	-0.006	25.164	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	4230	GLY	0	0.052	0.046	25.514	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	4231	HIS	0	0.006	-0.029	26.303	0.003	0.003	0.000	0.000	0.000	0.000
280	A	4232	GLY	0	-0.044	-0.032	29.104	0.006	0.006	0.000	0.000	0.000	0.000
281	A	4233	SER	0	-0.069	-0.050	30.372	0.005	0.005	0.000	0.000	0.000	0.000
282	A	4234	ASP	-1	-0.862	-0.931	31.662	-0.073	-0.073	0.000	0.000	0.000	0.000
283	A	4235	ASP	-1	-0.891	-0.900	33.071	-0.062	-0.062	0.000	0.000	0.000	0.000
284	A	4236	HIS	0	-0.019	-0.017	34.240	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	4237	VAL	0	-0.039	-0.002	33.232	0.003	0.003	0.000	0.000	0.000	0.000
286	A	4238	ARG	1	0.915	0.950	35.231	0.059	0.059	0.000	0.000	0.000	0.000
287	A	4239	ARG	1	0.915	0.975	36.873	0.067	0.067	0.000	0.000	0.000	0.000
288	A	4240	PRO	0	0.000	0.022	32.655	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	4241	ARG	1	0.960	0.993	32.420	0.091	0.091	0.000	0.000	0.000	0.000
290	A	4242	GLN	0	-0.006	0.000	29.169	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	4243	VAL	0	0.006	-0.001	25.049	0.009	0.009	0.000	0.000	0.000	0.000
292	A	4244	GLN	0	0.046	0.008	27.258	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	4245	GLY	0	-0.062	-0.027	26.004	0.003	0.003	0.000	0.000	0.000	0.000
294	A	4246	LEU	0	0.010	0.004	20.458	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	4247	GLN	0	0.000	0.007	24.361	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	4248	GLY	0	-0.008	-0.011	26.453	0.003	0.003	0.000	0.000	0.000	0.000
297	A	4249	LYS	1	0.818	0.905	20.215	0.171	0.171	0.000	0.000	0.000	0.000
298	A	4250	LYS	1	0.877	0.940	21.260	0.221	0.221	0.000	0.000	0.000	0.000
299	A	4251	VAL	0	-0.009	-0.006	18.750	-0.032	-0.032	0.000	0.000	0.000	0.000
300	A	4252	ILE	0	-0.011	-0.020	14.402	0.020	0.020	0.000	0.000	0.000	0.000
301	A	4253	ALA	0	-0.027	-0.015	15.343	0.000	0.000	0.000	0.000	0.000	0.000
302	A	4254	ILE	0	-0.012	-0.015	17.276	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	4255	ALA	0	0.015	0.019	16.066	0.004	0.004	0.000	0.000	0.000	0.000
304	A	4256	THR	0	-0.004	-0.009	18.169	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	4257	GLY	0	0.038	0.019	19.660	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	4258	SER	0	-0.074	-0.063	20.190	0.017	0.017	0.000	0.000	0.000	0.000
307	A	4259	LEU	0	0.000	-0.009	22.567	0.010	0.010	0.000	0.000	0.000	0.000
308	A	4260	HIS	0	0.009	0.018	16.098	0.039	0.039	0.000	0.000	0.000	0.000
309	A	4261	CYS	0	-0.012	0.014	19.450	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	4262	VAL	0	0.042	0.018	12.936	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	4263	CYS	0	-0.048	-0.011	16.149	0.014	0.014	0.000	0.000	0.000	0.000
312	A	4264	CYS	0	0.037	0.018	12.910	-0.047	-0.047	0.000	0.000	0.000	0.000
313	A	4265	THR	0	0.027	0.015	14.912	0.024	0.024	0.000	0.000	0.000	0.000
314	A	4266	GLU	-1	-0.860	-0.924	15.226	-0.292	-0.292	0.000	0.000	0.000	0.000
315	A	4267	ASP	-1	-0.952	-0.968	15.782	-0.278	-0.278	0.000	0.000	0.000	0.000
316	A	4268	GLY	0	-0.036	-0.009	12.149	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	4269	GLU	-1	-0.863	-0.871	12.046	-0.213	-0.213	0.000	0.000	0.000	0.000
318	A	4270	VAL	0	-0.002	-0.015	10.355	-0.042	-0.042	0.000	0.000	0.000	0.000
319	A	4271	TYR	0	-0.038	-0.049	13.751	0.067	0.067	0.000	0.000	0.000	0.000
320	A	4272	THR	0	-0.023	-0.022	14.723	-0.029	-0.029	0.000	0.000	0.000	0.000
321	A	4273	TRP	0	-0.049	-0.030	17.566	0.019	0.019	0.000	0.000	0.000	0.000
322	A	4274	GLY	0	0.038	0.017	20.866	-0.015	-0.015	0.000	0.000	0.000	0.000
323	A	4275	ASP	-1	-0.796	-0.916	23.128	-0.099	-0.099	0.000	0.000	0.000	0.000
324	A	4276	ASN	0	-0.024	-0.035	18.675	-0.035	-0.035	0.000	0.000	0.000	0.000
325	A	4277	ASP	-1	-0.846	-0.908	21.027	-0.067	-0.067	0.000	0.000	0.000	0.000
326	A	4278	GLU	-1	-0.920	-0.970	19.182	-0.068	-0.068	0.000	0.000	0.000	0.000
327	A	4279	GLY	0	-0.006	0.001	16.945	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	4280	GLN	0	0.038	0.009	15.206	-0.020	-0.020	0.000	0.000	0.000	0.000
329	A	4281	LEU	0	-0.047	-0.010	15.225	-0.049	-0.049	0.000	0.000	0.000	0.000
330	A	4282	GLY	0	-0.017	0.011	12.934	-0.028	-0.028	0.000	0.000	0.000	0.000
331	A	4283	ASP	-1	-0.819	-0.924	13.485	-0.099	-0.099	0.000	0.000	0.000	0.000
332	A	4284	GLY	0	0.004	-0.003	15.489	0.027	0.027	0.000	0.000	0.000	0.000
333	A	4285	THR	0	-0.123	-0.073	16.783	0.021	0.021	0.000	0.000	0.000	0.000
334	A	4286	THR	0	-0.004	-0.017	19.097	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	4287	ASN	0	-0.015	0.000	21.689	0.005	0.005	0.000	0.000	0.000	0.000
336	A	4288	ALA	0	0.047	0.027	22.292	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	4289	ILE	0	-0.067	-0.019	19.397	0.010	0.010	0.000	0.000	0.000	0.000
338	A	4290	GLN	0	0.027	0.005	23.514	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	4291	ARG	1	0.888	0.949	25.074	0.098	0.098	0.000	0.000	0.000	0.000
340	A	4292	PRO	0	-0.012	0.002	21.266	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	4293	ARG	1	0.941	0.988	19.397	0.122	0.122	0.000	0.000	0.000	0.000
342	A	4294	LEU	0	-0.007	0.006	15.988	-0.024	-0.024	0.000	0.000	0.000	0.000
343	A	4295	VAL	0	0.012	-0.001	11.382	0.033	0.033	0.000	0.000	0.000	0.000
344	A	4296	ALA	0	0.039	0.007	12.956	-0.015	-0.015	0.000	0.000	0.000	0.000
345	A	4297	ALA	0	-0.007	-0.005	9.348	0.023	0.023	0.000	0.000	0.000	0.000
346	A	4298	LEU	0	-0.012	-0.017	6.851	0.056	0.056	0.000	0.000	0.000	0.000
347	A	4299	GLN	0	0.045	0.030	9.398	-0.103	-0.103	0.000	0.000	0.000	0.000
348	A	4300	GLY	0	0.006	0.000	10.835	0.096	0.096	0.000	0.000	0.000	0.000
349	A	4301	LYS	1	0.872	0.942	5.446	-0.572	-0.572	0.000	0.000	0.000	0.000
350	A	4302	LYS	1	0.952	0.975	6.307	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	4303	VAL	0	-0.003	0.014	6.759	-0.137	-0.137	0.000	0.000	0.000	0.000
352	A	4304	ASN	0	0.031	-0.003	8.586	0.068	0.068	0.000	0.000	0.000	0.000
353	A	4305	ARG	1	0.889	0.963	9.169	0.828	0.828	0.000	0.000	0.000	0.000
354	A	4306	VAL	0	0.036	0.009	9.960	-0.196	-0.196	0.000	0.000	0.000	0.000
355	A	4307	ALA	0	-0.014	0.003	12.144	0.086	0.086	0.000	0.000	0.000	0.000
356	A	4308	CYS	0	0.002	0.001	13.214	-0.046	-0.046	0.000	0.000	0.000	0.000
357	A	4309	GLY	0	0.039	0.032	15.523	0.017	0.017	0.000	0.000	0.000	0.000
358	A	4310	SER	0	-0.033	-0.010	17.675	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	4311	ALA	0	-0.010	-0.013	18.858	0.006	0.006	0.000	0.000	0.000	0.000
360	A	4312	HIS	0	-0.027	-0.003	13.918	0.026	0.026	0.000	0.000	0.000	0.000
361	A	4313	THR	0	0.012	-0.001	12.046	0.023	0.023	0.000	0.000	0.000	0.000
362	A	4314	LEU	0	0.006	0.006	8.181	-0.031	-0.031	0.000	0.000	0.000	0.000
363	A	4315	ALA	0	0.013	0.005	7.355	0.181	0.181	0.000	0.000	0.000	0.000
364	A	4316	TRP	0	0.012	-0.007	4.735	-0.914	-0.779	-0.001	-0.028	-0.106	0.000
365	A	4317	SER	0	0.071	0.037	4.653	0.888	1.014	-0.001	-0.005	-0.119	0.000
366	A	4318	THR	0	-0.022	0.009	4.861	-0.490	-0.459	-0.001	-0.003	-0.026	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:3953:THR)