FMO DATABASE

FMODB ID: 4L35N

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	366
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5706620.181625
FMO2-HF: Nuclear repulsion	5570655.800706
FMO2-HF: Total energy	-135964.380918
FMO2-MP2: Total energy	-136358.905273

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.
-1.023	4.87	2.722	-2.363	-6.251	-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 : 0.028 / 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	-0.002	2.974	-3.274	1.030	1.850	-1.931	-4.223	-0.005
4	A	3956	GLY	0	0.040	0.012	4.236	0.189	0.232	0.000	-0.015	-0.028	0.000
5	A	3957	TRP	0	-0.052	-0.042	7.618	0.027	0.027	0.000	0.000	0.000	0.000
6	A	3958	GLY	0	0.021	0.007	10.971	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	3959	HIS	0	0.035	0.001	14.750	0.015	0.015	0.000	0.000	0.000	0.000
8	A	3960	ASN	0	-0.027	-0.021	14.089	-0.083	-0.083	0.000	0.000	0.000	0.000
9	A	3961	HIS	0	-0.007	0.003	16.443	0.023	0.023	0.000	0.000	0.000	0.000
10	A	3962	ARG	1	0.853	0.918	19.340	0.222	0.222	0.000	0.000	0.000	0.000
11	A	3963	GLY	0	0.069	0.047	16.349	0.012	0.012	0.000	0.000	0.000	0.000
12	A	3964	GLN	0	0.009	0.008	15.486	0.005	0.005	0.000	0.000	0.000	0.000
13	A	3965	LEU	0	-0.003	-0.006	10.423	-0.084	-0.084	0.000	0.000	0.000	0.000
14	A	3966	GLY	0	-0.061	-0.016	10.438	-0.073	-0.073	0.000	0.000	0.000	0.000
15	A	3967	GLY	0	0.074	0.022	12.111	0.068	0.068	0.000	0.000	0.000	0.000
16	A	3968	ILE	0	-0.070	-0.023	8.157	0.078	0.078	0.000	0.000	0.000	0.000
17	A	3969	GLU	-1	-0.929	-0.964	11.528	-0.138	-0.138	0.000	0.000	0.000	0.000
18	A	3970	GLY	0	0.091	0.049	13.894	-0.049	-0.049	0.000	0.000	0.000	0.000
19	A	3971	ALA	0	-0.037	-0.030	16.144	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	3972	LYS	1	0.861	0.932	17.080	0.239	0.239	0.000	0.000	0.000	0.000
21	A	3973	VAL	0	0.008	0.024	10.513	0.029	0.029	0.000	0.000	0.000	0.000
22	A	3974	LYS	1	0.995	0.993	13.417	0.213	0.213	0.000	0.000	0.000	0.000
23	A	3975	VAL	0	0.008	0.023	10.336	0.016	0.016	0.000	0.000	0.000	0.000
24	A	3976	PRO	0	-0.035	-0.006	7.261	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	3977	THR	0	0.000	-0.006	6.714	0.015	0.015	0.000	0.000	0.000	0.000
26	A	3978	PRO	0	-0.011	-0.004	2.398	-1.180	-0.506	0.724	-0.280	-1.118	0.000
27	A	3979	CYS	0	-0.012	0.004	3.632	0.501	0.565	0.003	0.099	-0.166	0.000
28	A	3980	GLU	-1	-0.894	-0.947	4.928	3.361	3.361	0.000	0.000	0.000	0.000
29	A	3981	ALA	0	0.037	0.010	5.953	-0.040	-0.040	0.000	0.000	0.000	0.000
30	A	3982	LEU	0	0.038	0.015	7.084	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	3983	ALA	0	-0.008	-0.006	3.047	-0.848	-0.397	0.149	-0.197	-0.402	-0.001
32	A	3984	THR	0	-0.073	-0.029	4.930	0.056	0.123	-0.001	-0.002	-0.064	0.000
33	A	3985	LEU	0	-0.005	-0.008	7.485	0.040	0.040	0.000	0.000	0.000	0.000
34	A	3986	ARG	1	0.874	0.945	6.468	-0.054	-0.054	0.000	0.000	0.000	0.000
35	A	3987	PRO	0	-0.001	0.010	6.573	0.142	0.142	0.000	0.000	0.000	0.000
36	A	3988	VAL	0	-0.041	-0.030	9.285	-0.190	-0.190	0.000	0.000	0.000	0.000
37	A	3989	GLN	0	-0.024	-0.013	12.061	0.023	0.023	0.000	0.000	0.000	0.000
38	A	3990	LEU	0	-0.006	0.004	8.666	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	3991	ILE	0	-0.008	-0.005	13.164	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	3992	GLY	0	0.067	0.036	16.199	0.028	0.028	0.000	0.000	0.000	0.000
41	A	3993	GLY	0	0.041	0.020	17.391	0.022	0.022	0.000	0.000	0.000	0.000
42	A	3994	GLU	-1	-0.854	-0.936	20.149	-0.251	-0.251	0.000	0.000	0.000	0.000
43	A	3995	GLN	0	-0.019	-0.011	19.774	0.035	0.035	0.000	0.000	0.000	0.000
44	A	3996	THR	0	0.018	0.022	18.932	0.007	0.007	0.000	0.000	0.000	0.000
45	A	3997	LEU	0	0.002	0.009	11.509	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	3998	PHE	0	-0.017	-0.009	16.222	0.056	0.056	0.000	0.000	0.000	0.000
47	A	3999	ALA	0	0.009	0.000	12.026	-0.114	-0.114	0.000	0.000	0.000	0.000
48	A	4000	VAL	0	0.016	0.015	13.691	0.105	0.105	0.000	0.000	0.000	0.000
49	A	4001	THR	0	0.007	-0.020	12.462	-0.124	-0.124	0.000	0.000	0.000	0.000
50	A	4002	ALA	0	0.025	-0.001	12.694	0.017	0.017	0.000	0.000	0.000	0.000
51	A	4003	ASP	-1	-0.892	-0.928	14.385	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	4004	GLY	0	0.004	0.016	16.866	0.026	0.026	0.000	0.000	0.000	0.000
53	A	4005	LYS	1	0.925	0.976	16.449	0.075	0.075	0.000	0.000	0.000	0.000
54	A	4006	LEU	0	0.022	0.006	16.685	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	4007	TYR	0	0.002	-0.001	14.626	0.044	0.044	0.000	0.000	0.000	0.000
56	A	4008	ALA	0	0.013	0.011	16.685	-0.065	-0.065	0.000	0.000	0.000	0.000
57	A	4009	THR	0	-0.019	-0.031	13.852	0.063	0.063	0.000	0.000	0.000	0.000
58	A	4010	GLY	0	0.023	0.020	17.143	-0.044	-0.044	0.000	0.000	0.000	0.000
59	A	4011	TYR	0	0.010	-0.025	19.104	0.044	0.044	0.000	0.000	0.000	0.000
60	A	4012	GLY	0	0.074	0.024	22.778	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	4013	ALA	0	-0.034	-0.007	25.272	0.012	0.012	0.000	0.000	0.000	0.000
62	A	4014	GLY	0	0.007	-0.007	28.193	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	4015	GLY	0	0.056	0.042	28.263	0.003	0.003	0.000	0.000	0.000	0.000
64	A	4016	ARG	1	0.785	0.868	24.025	0.214	0.214	0.000	0.000	0.000	0.000
65	A	4017	LEU	0	-0.016	-0.003	20.189	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	4018	GLY	0	0.033	0.017	22.503	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	4019	ILE	0	0.037	-0.004	21.179	0.008	0.008	0.000	0.000	0.000	0.000
68	A	4020	GLY	0	-0.032	-0.005	24.433	0.019	0.019	0.000	0.000	0.000	0.000
69	A	4021	GLY	0	-0.025	-0.014	27.442	0.001	0.001	0.000	0.000	0.000	0.000
70	A	4022	THR	0	-0.018	-0.038	28.326	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	4023	GLU	-1	-0.954	-0.959	26.219	-0.088	-0.088	0.000	0.000	0.000	0.000
72	A	4024	SER	0	0.000	-0.010	22.545	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	4025	VAL	0	-0.007	0.022	18.365	0.021	0.021	0.000	0.000	0.000	0.000
74	A	4026	SER	0	-0.013	-0.024	16.900	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	4027	THR	0	0.022	0.016	14.297	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	4028	PRO	0	-0.019	0.004	11.260	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	4029	THR	0	-0.031	-0.017	14.576	0.074	0.074	0.000	0.000	0.000	0.000
78	A	4030	LEU	0	-0.008	-0.003	18.030	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	4031	LEU	0	-0.001	-0.001	19.353	0.015	0.015	0.000	0.000	0.000	0.000
80	A	4032	GLU	-1	-0.817	-0.912	22.187	-0.083	-0.083	0.000	0.000	0.000	0.000
81	A	4033	SER	0	-0.057	-0.028	24.159	0.005	0.005	0.000	0.000	0.000	0.000
82	A	4034	ILE	0	0.018	0.005	23.066	0.004	0.004	0.000	0.000	0.000	0.000
83	A	4035	GLN	0	0.012	0.008	22.349	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	4036	HIS	0	-0.067	-0.034	23.519	0.009	0.009	0.000	0.000	0.000	0.000
85	A	4037	VAL	0	-0.006	0.004	24.987	0.004	0.004	0.000	0.000	0.000	0.000
86	A	4038	PHE	0	0.002	0.023	18.788	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	4039	ILE	0	-0.032	-0.031	20.128	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	4040	LYS	1	0.935	0.958	19.299	0.173	0.173	0.000	0.000	0.000	0.000
89	A	4041	LYS	1	0.828	0.907	19.034	0.314	0.314	0.000	0.000	0.000	0.000
90	A	4042	VAL	0	0.021	0.016	19.038	0.044	0.044	0.000	0.000	0.000	0.000
91	A	4043	ALA	0	-0.039	-0.006	20.594	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	4044	VAL	0	0.044	0.000	20.298	0.028	0.028	0.000	0.000	0.000	0.000
93	A	4045	ASN	0	-0.005	0.026	22.265	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	4046	SER	0	0.051	0.041	20.921	0.012	0.012	0.000	0.000	0.000	0.000
95	A	4047	GLY	0	0.010	-0.013	21.873	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	4048	GLY	0	-0.049	-0.031	24.207	0.028	0.028	0.000	0.000	0.000	0.000
97	A	4049	LYS	1	0.881	0.940	24.749	0.184	0.184	0.000	0.000	0.000	0.000
98	A	4050	HIS	0	-0.018	-0.009	26.849	0.015	0.015	0.000	0.000	0.000	0.000
99	A	4051	CYS	0	-0.033	0.001	22.299	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	4052	LEU	0	-0.003	0.000	25.180	0.028	0.028	0.000	0.000	0.000	0.000
101	A	4053	ALA	0	0.002	0.000	23.172	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	4054	LEU	0	-0.029	0.002	23.404	0.022	0.022	0.000	0.000	0.000	0.000
103	A	4055	SER	0	0.065	0.023	23.454	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	4056	SER	0	-0.075	-0.064	24.007	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	4057	GLU	-1	-0.894	-0.936	25.589	-0.095	-0.095	0.000	0.000	0.000	0.000
106	A	4058	GLY	0	-0.004	0.013	28.069	0.006	0.006	0.000	0.000	0.000	0.000
107	A	4059	GLU	-1	-0.854	-0.915	29.113	-0.092	-0.092	0.000	0.000	0.000	0.000
108	A	4060	VAL	0	0.013	-0.008	28.256	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	4061	TYR	0	0.012	0.012	26.724	0.017	0.017	0.000	0.000	0.000	0.000
110	A	4062	SER	0	-0.024	-0.030	27.642	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	4063	TRP	0	-0.009	-0.006	22.238	0.019	0.019	0.000	0.000	0.000	0.000
112	A	4064	GLY	0	0.024	0.015	28.161	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	4065	GLU	-1	-0.813	-0.922	29.133	-0.154	-0.154	0.000	0.000	0.000	0.000
114	A	4066	ALA	0	-0.010	-0.008	31.875	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	4067	GLU	-1	-0.892	-0.947	34.814	-0.126	-0.126	0.000	0.000	0.000	0.000
116	A	4068	ASP	-1	-0.923	-0.991	35.843	-0.139	-0.139	0.000	0.000	0.000	0.000
117	A	4069	GLY	0	0.013	0.008	37.769	0.001	0.001	0.000	0.000	0.000	0.000
118	A	4070	LYS	1	0.841	0.936	31.170	0.173	0.173	0.000	0.000	0.000	0.000
119	A	4071	LEU	0	-0.013	0.011	30.920	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	4072	GLY	0	0.015	0.024	33.453	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	4073	HIS	0	0.022	-0.003	32.693	0.013	0.013	0.000	0.000	0.000	0.000
122	A	4074	GLY	0	-0.056	-0.044	37.815	0.008	0.008	0.000	0.000	0.000	0.000
123	A	4075	ASN	0	-0.039	-0.020	39.585	0.001	0.001	0.000	0.000	0.000	0.000
124	A	4076	ARG	1	0.922	0.949	38.795	0.093	0.093	0.000	0.000	0.000	0.000
125	A	4077	SER	0	-0.031	-0.005	38.619	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	4078	PRO	0	0.057	0.010	34.005	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	4079	CYS	0	-0.055	-0.001	31.992	0.011	0.011	0.000	0.000	0.000	0.000
128	A	4080	ASP	-1	-0.828	-0.917	29.787	-0.108	-0.108	0.000	0.000	0.000	0.000
129	A	4081	ARG	1	0.882	0.952	27.733	0.075	0.075	0.000	0.000	0.000	0.000
130	A	4082	PRO	0	-0.040	-0.014	25.098	0.001	0.001	0.000	0.000	0.000	0.000
131	A	4083	ARG	1	0.946	0.982	28.154	0.102	0.102	0.000	0.000	0.000	0.000
132	A	4084	VAL	0	0.027	0.021	31.341	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	4085	ILE	0	-0.016	-0.021	31.730	0.006	0.006	0.000	0.000	0.000	0.000
134	A	4086	GLU	-1	-0.872	-0.963	34.306	-0.078	-0.078	0.000	0.000	0.000	0.000
135	A	4087	SER	0	-0.062	-0.027	37.468	0.002	0.002	0.000	0.000	0.000	0.000
136	A	4088	LEU	0	-0.017	-0.009	33.166	0.001	0.001	0.000	0.000	0.000	0.000
137	A	4089	ARG	1	0.909	0.966	34.941	0.076	0.076	0.000	0.000	0.000	0.000
138	A	4090	GLY	0	-0.016	-0.006	36.476	0.004	0.004	0.000	0.000	0.000	0.000
139	A	4091	ILE	0	-0.048	-0.017	35.072	0.002	0.002	0.000	0.000	0.000	0.000
140	A	4092	GLU	-1	-0.919	-0.953	31.554	-0.118	-0.118	0.000	0.000	0.000	0.000
141	A	4093	VAL	0	-0.046	-0.032	29.018	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	4094	VAL	0	-0.023	-0.025	27.815	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	4095	ASP	-1	-0.809	-0.896	24.769	-0.309	-0.309	0.000	0.000	0.000	0.000
144	A	4096	VAL	0	-0.032	-0.015	24.255	0.022	0.022	0.000	0.000	0.000	0.000
145	A	4097	ALA	0	0.019	0.006	25.323	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	4098	ALA	0	0.013	0.014	25.630	0.021	0.021	0.000	0.000	0.000	0.000
147	A	4099	GLY	0	0.011	-0.007	26.559	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	4100	GLY	0	-0.070	-0.056	28.592	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	4101	ALA	0	-0.057	-0.028	29.593	0.006	0.006	0.000	0.000	0.000	0.000
150	A	4102	HIS	0	-0.014	-0.023	31.646	0.013	0.013	0.000	0.000	0.000	0.000
151	A	4103	SER	0	0.013	0.014	30.660	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	4104	ALA	0	0.013	0.006	30.348	0.014	0.014	0.000	0.000	0.000	0.000
153	A	4105	CYS	0	-0.054	-0.015	29.852	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	4106	VAL	0	0.047	0.035	29.924	0.010	0.010	0.000	0.000	0.000	0.000
155	A	4107	THR	0	0.049	0.023	31.052	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	4108	ALA	0	0.079	0.037	32.379	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	4109	ALA	0	-0.045	-0.006	33.372	0.001	0.001	0.000	0.000	0.000	0.000
158	A	4110	GLY	0	-0.013	-0.003	34.003	0.003	0.003	0.000	0.000	0.000	0.000
159	A	4111	ASP	-1	-0.873	-0.909	35.071	-0.111	-0.111	0.000	0.000	0.000	0.000
160	A	4112	LEU	0	-0.005	-0.015	32.939	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	4113	TYR	0	0.013	0.008	34.669	0.012	0.012	0.000	0.000	0.000	0.000
162	A	4114	THR	0	0.000	-0.024	34.445	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	4115	TRP	0	-0.020	-0.013	31.696	0.011	0.011	0.000	0.000	0.000	0.000
164	A	4116	GLY	0	0.014	0.005	35.318	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	4117	LYS	1	0.960	0.984	36.354	0.144	0.144	0.000	0.000	0.000	0.000
166	A	4118	GLY	0	0.066	0.015	38.103	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	4119	ARG	1	0.898	0.950	40.378	0.107	0.107	0.000	0.000	0.000	0.000
168	A	4120	TYR	0	-0.001	-0.024	39.217	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	4121	GLY	0	0.055	0.044	40.424	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	4122	ARG	1	0.888	0.951	34.546	0.157	0.157	0.000	0.000	0.000	0.000
171	A	4123	LEU	0	-0.024	0.007	36.448	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	4124	GLY	0	-0.011	0.019	38.389	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	4125	HIS	0	0.039	-0.006	39.724	0.007	0.007	0.000	0.000	0.000	0.000
174	A	4126	SER	0	-0.006	-0.008	43.670	0.005	0.005	0.000	0.000	0.000	0.000
175	A	4127	ASP	-1	-0.867	-0.932	45.060	-0.091	-0.091	0.000	0.000	0.000	0.000
176	A	4128	SER	0	-0.058	-0.054	43.810	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	4129	GLU	-1	-0.931	-0.941	44.146	-0.089	-0.089	0.000	0.000	0.000	0.000
178	A	4130	ASP	-1	-0.837	-0.921	41.402	-0.115	-0.115	0.000	0.000	0.000	0.000
179	A	4131	GLN	0	-0.027	-0.007	40.008	0.007	0.007	0.000	0.000	0.000	0.000
180	A	4132	LEU	0	-0.005	-0.001	39.406	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	4133	LYS	1	0.945	0.987	38.532	0.083	0.083	0.000	0.000	0.000	0.000
182	A	4134	PRO	0	-0.005	0.006	35.316	0.000	0.000	0.000	0.000	0.000	0.000
183	A	4135	LYS	1	0.937	0.984	37.751	0.102	0.102	0.000	0.000	0.000	0.000
184	A	4136	LEU	0	0.025	0.017	39.206	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	4137	VAL	0	-0.021	-0.023	37.669	0.004	0.004	0.000	0.000	0.000	0.000
186	A	4138	GLU	-1	-0.912	-0.963	40.479	-0.089	-0.089	0.000	0.000	0.000	0.000
187	A	4139	ALA	0	-0.018	-0.007	42.690	0.001	0.001	0.000	0.000	0.000	0.000
188	A	4140	LEU	0	-0.050	-0.026	36.678	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	4141	GLN	0	-0.002	0.006	40.297	0.002	0.002	0.000	0.000	0.000	0.000
190	A	4142	GLY	0	-0.020	-0.006	41.706	0.003	0.003	0.000	0.000	0.000	0.000
191	A	4143	HIS	1	0.823	0.915	38.355	0.116	0.116	0.000	0.000	0.000	0.000
192	A	4144	ARG	1	0.930	0.969	33.326	0.126	0.126	0.000	0.000	0.000	0.000
193	A	4145	VAL	0	-0.024	-0.027	31.343	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	4146	VAL	0	-0.028	-0.024	29.071	0.002	0.002	0.000	0.000	0.000	0.000
195	A	4147	ASP	-1	-0.779	-0.858	25.266	-0.331	-0.331	0.000	0.000	0.000	0.000
196	A	4148	ILE	0	-0.010	-0.005	27.254	0.021	0.021	0.000	0.000	0.000	0.000
197	A	4149	ALA	0	0.011	0.020	26.359	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	4150	CYS	0	-0.017	-0.001	27.441	0.023	0.023	0.000	0.000	0.000	0.000
199	A	4151	GLY	0	0.082	0.035	27.633	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	4152	SER	0	-0.027	-0.022	27.553	0.012	0.012	0.000	0.000	0.000	0.000
201	A	4153	GLY	0	-0.003	-0.007	30.071	0.005	0.005	0.000	0.000	0.000	0.000
202	A	4154	ASP	-1	-0.877	-0.941	32.928	-0.139	-0.139	0.000	0.000	0.000	0.000
203	A	4155	ALA	0	-0.045	-0.007	32.431	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	4156	GLN	0	0.042	0.015	29.821	0.019	0.019	0.000	0.000	0.000	0.000
205	A	4157	THR	0	-0.003	-0.014	31.941	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	4158	LEU	0	-0.016	-0.012	28.711	0.013	0.013	0.000	0.000	0.000	0.000
207	A	4159	CYS	0	-0.024	-0.008	30.995	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	4160	LEU	0	0.016	0.032	28.564	0.005	0.005	0.000	0.000	0.000	0.000
209	A	4161	THR	0	-0.005	-0.037	31.861	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	4162	ASP	-1	-0.913	-0.968	33.157	-0.136	-0.136	0.000	0.000	0.000	0.000
211	A	4163	ASP	-1	-0.814	-0.883	34.129	-0.127	-0.127	0.000	0.000	0.000	0.000
212	A	4164	ASP	-1	-0.874	-0.935	33.594	-0.160	-0.160	0.000	0.000	0.000	0.000
213	A	4165	THR	0	-0.017	-0.010	34.930	0.004	0.004	0.000	0.000	0.000	0.000
214	A	4166	VAL	0	0.006	0.007	31.989	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	4167	TRP	0	-0.019	-0.032	34.498	0.016	0.016	0.000	0.000	0.000	0.000
216	A	4168	SER	0	-0.026	-0.036	34.414	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	4169	TRP	0	-0.035	-0.033	35.145	0.010	0.010	0.000	0.000	0.000	0.000
218	A	4170	GLY	0	0.019	0.013	36.370	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	4171	ASP	-1	-0.753	-0.893	36.624	-0.139	-0.139	0.000	0.000	0.000	0.000
220	A	4172	GLY	0	0.024	0.005	37.075	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	4173	ASP	-1	-0.887	-0.923	37.384	-0.137	-0.137	0.000	0.000	0.000	0.000
222	A	4174	TYR	0	-0.055	-0.072	34.974	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	4175	GLY	0	0.025	0.022	35.894	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	4176	LYS	1	0.779	0.888	32.524	0.169	0.169	0.000	0.000	0.000	0.000
225	A	4177	LEU	0	-0.013	0.013	33.712	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	4178	GLY	0	-0.004	0.016	35.853	0.000	0.000	0.000	0.000	0.000	0.000
227	A	4179	ARG	1	0.888	0.921	36.565	0.142	0.142	0.000	0.000	0.000	0.000
228	A	4180	GLY	0	-0.052	-0.021	39.597	0.008	0.008	0.000	0.000	0.000	0.000
229	A	4181	GLY	0	0.009	-0.001	41.402	0.001	0.001	0.000	0.000	0.000	0.000
230	A	4182	SER	0	0.022	-0.025	40.635	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	4183	ASP	-1	-0.894	-0.910	41.754	-0.106	-0.106	0.000	0.000	0.000	0.000
232	A	4184	GLY	0	0.018	-0.001	41.048	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	4185	CYS	0	-0.097	-0.023	41.279	0.003	0.003	0.000	0.000	0.000	0.000
234	A	4186	LYS	1	0.927	0.953	41.403	0.094	0.094	0.000	0.000	0.000	0.000
235	A	4187	VAL	0	0.027	0.035	42.475	0.001	0.001	0.000	0.000	0.000	0.000
236	A	4188	PRO	0	0.017	0.010	38.852	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	4189	MET	0	-0.030	-0.016	39.720	0.007	0.007	0.000	0.000	0.000	0.000
238	A	4190	LYS	1	1.011	1.015	39.056	0.106	0.106	0.000	0.000	0.000	0.000
239	A	4191	ILE	0	-0.033	-0.011	34.204	0.003	0.003	0.000	0.000	0.000	0.000
240	A	4192	ASP	-1	-0.873	-0.950	37.756	-0.124	-0.124	0.000	0.000	0.000	0.000
241	A	4193	SER	0	-0.054	-0.034	36.778	0.001	0.001	0.000	0.000	0.000	0.000
242	A	4194	LEU	0	-0.033	-0.025	32.309	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	4195	THR	0	-0.019	0.004	35.157	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	4196	GLY	0	-0.003	0.008	36.566	0.004	0.004	0.000	0.000	0.000	0.000
245	A	4197	LEU	0	-0.071	-0.025	32.904	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	4198	GLY	0	0.036	0.024	31.052	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	4199	VAL	0	-0.053	-0.033	28.342	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	4200	VAL	0	-0.049	-0.033	24.070	0.009	0.009	0.000	0.000	0.000	0.000
249	A	4201	LYS	1	0.828	0.904	21.688	0.351	0.351	0.000	0.000	0.000	0.000
250	A	4202	VAL	0	-0.018	-0.012	25.153	0.010	0.010	0.000	0.000	0.000	0.000
251	A	4203	GLU	-1	-0.873	-0.945	21.519	-0.435	-0.435	0.000	0.000	0.000	0.000
252	A	4204	CYS	0	-0.036	-0.012	24.895	0.032	0.032	0.000	0.000	0.000	0.000
253	A	4205	GLY	0	0.049	0.033	24.451	-0.030	-0.030	0.000	0.000	0.000	0.000
254	A	4206	SER	0	-0.059	-0.033	25.155	0.029	0.029	0.000	0.000	0.000	0.000
255	A	4207	GLN	0	-0.032	-0.011	27.613	0.012	0.012	0.000	0.000	0.000	0.000
256	A	4208	PHE	0	-0.016	-0.007	23.308	0.014	0.014	0.000	0.000	0.000	0.000
257	A	4209	SER	0	0.018	0.006	28.256	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	4210	VAL	0	0.020	0.010	23.120	0.003	0.003	0.000	0.000	0.000	0.000
259	A	4211	ALA	0	0.017	0.011	26.522	0.005	0.005	0.000	0.000	0.000	0.000
260	A	4212	LEU	0	-0.014	0.009	21.077	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	4213	THR	0	0.046	0.015	25.156	0.006	0.006	0.000	0.000	0.000	0.000
262	A	4214	LYS	1	0.994	0.997	24.583	0.209	0.209	0.000	0.000	0.000	0.000
263	A	4215	SER	0	-0.050	-0.039	25.541	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	4216	GLY	0	0.010	0.013	23.792	0.002	0.002	0.000	0.000	0.000	0.000
265	A	4217	ALA	0	-0.005	0.016	24.143	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	4218	VAL	0	0.062	0.018	22.146	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	4219	TYR	0	-0.012	-0.009	25.549	0.024	0.024	0.000	0.000	0.000	0.000
268	A	4220	THR	0	0.011	-0.011	25.422	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	4221	TRP	0	-0.054	-0.030	28.509	0.014	0.014	0.000	0.000	0.000	0.000
270	A	4222	GLY	0	0.033	0.014	30.669	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	4223	LYS	1	0.909	0.959	31.307	0.185	0.185	0.000	0.000	0.000	0.000
272	A	4224	GLY	0	0.039	0.006	30.502	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	4225	ASP	-1	-0.858	-0.928	30.650	-0.183	-0.183	0.000	0.000	0.000	0.000
274	A	4226	TYR	0	-0.008	-0.020	27.196	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	4227	HIS	0	0.056	0.031	26.094	-0.026	-0.026	0.000	0.000	0.000	0.000
276	A	4228	ARG	1	0.872	0.940	24.535	0.222	0.222	0.000	0.000	0.000	0.000
277	A	4229	LEU	0	-0.036	-0.009	24.788	-0.020	-0.020	0.000	0.000	0.000	0.000
278	A	4230	GLY	0	0.050	0.045	25.082	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	4231	HIS	0	-0.012	-0.036	25.881	0.007	0.007	0.000	0.000	0.000	0.000
280	A	4232	GLY	0	-0.057	-0.040	28.666	0.012	0.012	0.000	0.000	0.000	0.000
281	A	4233	SER	0	-0.016	-0.003	29.970	0.015	0.015	0.000	0.000	0.000	0.000
282	A	4234	ASP	-1	-0.934	-0.968	31.297	-0.181	-0.181	0.000	0.000	0.000	0.000
283	A	4235	ASP	-1	-0.890	-0.919	32.740	-0.145	-0.145	0.000	0.000	0.000	0.000
284	A	4236	HIS	0	-0.048	-0.030	33.866	-0.017	-0.017	0.000	0.000	0.000	0.000
285	A	4237	VAL	0	-0.032	0.002	32.771	0.008	0.008	0.000	0.000	0.000	0.000
286	A	4238	ARG	1	0.933	0.963	34.822	0.133	0.133	0.000	0.000	0.000	0.000
287	A	4239	ARG	1	0.936	0.977	36.399	0.133	0.133	0.000	0.000	0.000	0.000
288	A	4240	PRO	0	0.002	0.022	32.353	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	4241	ARG	1	0.977	0.996	31.950	0.191	0.191	0.000	0.000	0.000	0.000
290	A	4242	GLN	0	-0.001	0.002	28.743	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	4243	VAL	0	0.003	-0.002	24.518	0.013	0.013	0.000	0.000	0.000	0.000
292	A	4244	GLN	0	0.050	0.004	26.977	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	4245	GLY	0	-0.068	-0.025	25.529	0.006	0.006	0.000	0.000	0.000	0.000
294	A	4246	LEU	0	0.009	0.003	20.377	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	4247	GLN	0	-0.003	0.011	24.202	0.004	0.004	0.000	0.000	0.000	0.000
296	A	4248	GLY	0	0.000	-0.010	26.569	0.002	0.002	0.000	0.000	0.000	0.000
297	A	4249	LYS	1	0.847	0.943	20.960	0.311	0.311	0.000	0.000	0.000	0.000
298	A	4250	LYS	1	0.948	0.991	21.229	0.299	0.299	0.000	0.000	0.000	0.000
299	A	4251	VAL	0	-0.009	-0.007	18.797	-0.038	-0.038	0.000	0.000	0.000	0.000
300	A	4252	ILE	0	-0.018	-0.027	14.279	0.039	0.039	0.000	0.000	0.000	0.000
301	A	4253	ALA	0	-0.019	-0.005	15.463	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	4254	ILE	0	-0.020	-0.020	17.197	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	4255	ALA	0	0.021	0.025	15.688	0.004	0.004	0.000	0.000	0.000	0.000
304	A	4256	THR	0	-0.001	-0.015	17.760	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	4257	GLY	0	0.037	0.019	19.432	-0.020	-0.020	0.000	0.000	0.000	0.000
306	A	4258	SER	0	-0.060	-0.060	19.946	0.029	0.029	0.000	0.000	0.000	0.000
307	A	4259	LEU	0	-0.005	-0.008	22.359	0.024	0.024	0.000	0.000	0.000	0.000
308	A	4260	HIS	0	0.017	0.023	15.776	0.071	0.071	0.000	0.000	0.000	0.000
309	A	4261	CYS	0	-0.016	0.012	19.069	0.004	0.004	0.000	0.000	0.000	0.000
310	A	4262	VAL	0	0.040	0.018	12.520	-0.016	-0.016	0.000	0.000	0.000	0.000
311	A	4263	CYS	0	-0.041	-0.009	15.689	0.030	0.030	0.000	0.000	0.000	0.000
312	A	4264	CYS	0	0.032	0.025	12.899	-0.089	-0.089	0.000	0.000	0.000	0.000
313	A	4265	THR	0	0.011	0.005	14.993	0.052	0.052	0.000	0.000	0.000	0.000
314	A	4266	GLU	-1	-0.926	-0.970	15.387	-0.352	-0.352	0.000	0.000	0.000	0.000
315	A	4267	ASP	-1	-0.944	-0.960	15.860	-0.304	-0.304	0.000	0.000	0.000	0.000
316	A	4268	GLY	0	-0.048	-0.015	12.250	0.000	0.000	0.000	0.000	0.000	0.000
317	A	4269	GLU	-1	-0.905	-0.937	12.198	-0.471	-0.471	0.000	0.000	0.000	0.000
318	A	4270	VAL	0	-0.007	-0.016	10.113	-0.036	-0.036	0.000	0.000	0.000	0.000
319	A	4271	TYR	0	-0.027	-0.020	13.493	0.071	0.071	0.000	0.000	0.000	0.000
320	A	4272	THR	0	-0.019	-0.024	14.338	-0.032	-0.032	0.000	0.000	0.000	0.000
321	A	4273	TRP	0	-0.049	-0.033	17.157	0.032	0.032	0.000	0.000	0.000	0.000
322	A	4274	GLY	0	0.036	0.017	20.524	-0.023	-0.023	0.000	0.000	0.000	0.000
323	A	4275	ASP	-1	-0.814	-0.928	22.822	-0.272	-0.272	0.000	0.000	0.000	0.000
324	A	4276	ASN	0	-0.014	-0.024	18.511	-0.071	-0.071	0.000	0.000	0.000	0.000
325	A	4277	ASP	-1	-0.857	-0.898	20.946	-0.249	-0.249	0.000	0.000	0.000	0.000
326	A	4278	GLU	-1	-0.980	-1.012	19.000	-0.261	-0.261	0.000	0.000	0.000	0.000
327	A	4279	GLY	0	-0.003	-0.006	16.932	-0.023	-0.023	0.000	0.000	0.000	0.000
328	A	4280	GLN	0	0.063	0.018	15.080	-0.064	-0.064	0.000	0.000	0.000	0.000
329	A	4281	LEU	0	-0.047	-0.012	15.005	-0.077	-0.077	0.000	0.000	0.000	0.000
330	A	4282	GLY	0	-0.016	0.010	12.720	-0.050	-0.050	0.000	0.000	0.000	0.000
331	A	4283	ASP	-1	-0.833	-0.931	13.282	-0.436	-0.436	0.000	0.000	0.000	0.000
332	A	4284	GLY	0	-0.006	-0.009	15.397	0.045	0.045	0.000	0.000	0.000	0.000
333	A	4285	THR	0	-0.111	-0.056	16.737	0.059	0.059	0.000	0.000	0.000	0.000
334	A	4286	THR	0	-0.008	-0.017	19.034	-0.024	-0.024	0.000	0.000	0.000	0.000
335	A	4287	ASN	0	-0.021	-0.006	21.626	0.027	0.027	0.000	0.000	0.000	0.000
336	A	4288	ALA	0	0.047	0.026	22.098	-0.026	-0.026	0.000	0.000	0.000	0.000
337	A	4289	ILE	0	-0.065	-0.016	19.131	0.017	0.017	0.000	0.000	0.000	0.000
338	A	4290	GLN	0	0.015	-0.005	23.209	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	4291	ARG	1	0.899	0.952	24.665	0.230	0.230	0.000	0.000	0.000	0.000
340	A	4292	PRO	0	-0.012	0.002	20.804	-0.011	-0.011	0.000	0.000	0.000	0.000
341	A	4293	ARG	1	0.956	0.989	18.925	0.355	0.355	0.000	0.000	0.000	0.000
342	A	4294	LEU	0	0.003	0.014	15.647	-0.045	-0.045	0.000	0.000	0.000	0.000
343	A	4295	VAL	0	0.008	-0.003	11.079	0.029	0.029	0.000	0.000	0.000	0.000
344	A	4296	ALA	0	0.039	0.008	12.631	-0.060	-0.060	0.000	0.000	0.000	0.000
345	A	4297	ALA	0	-0.009	-0.007	9.235	0.010	0.010	0.000	0.000	0.000	0.000
346	A	4298	LEU	0	-0.013	-0.011	6.333	-0.203	-0.203	0.000	0.000	0.000	0.000
347	A	4299	GLN	0	0.040	0.025	9.190	-0.050	-0.050	0.000	0.000	0.000	0.000
348	A	4300	GLY	0	0.006	0.002	10.784	0.017	0.017	0.000	0.000	0.000	0.000
349	A	4301	LYS	1	0.872	0.938	5.497	1.361	1.361	0.000	0.000	0.000	0.000
350	A	4302	LYS	1	0.958	0.976	6.332	-0.266	-0.266	0.000	0.000	0.000	0.000
351	A	4303	VAL	0	-0.001	0.015	6.954	-0.070	-0.070	0.000	0.000	0.000	0.000
352	A	4304	ASN	0	0.043	0.009	8.768	0.014	0.014	0.000	0.000	0.000	0.000
353	A	4305	ARG	1	0.891	0.959	9.068	1.181	1.181	0.000	0.000	0.000	0.000
354	A	4306	VAL	0	0.041	0.012	9.887	-0.281	-0.281	0.000	0.000	0.000	0.000
355	A	4307	ALA	0	-0.016	0.001	11.775	0.127	0.127	0.000	0.000	0.000	0.000
356	A	4308	CYS	0	-0.008	-0.003	12.918	-0.076	-0.076	0.000	0.000	0.000	0.000
357	A	4309	GLY	0	0.045	0.031	15.284	0.024	0.024	0.000	0.000	0.000	0.000
358	A	4310	SER	0	-0.039	-0.009	17.544	0.001	0.001	0.000	0.000	0.000	0.000
359	A	4311	ALA	0	-0.010	-0.014	18.777	0.018	0.018	0.000	0.000	0.000	0.000
360	A	4312	HIS	0	-0.024	0.000	13.786	0.034	0.034	0.000	0.000	0.000	0.000
361	A	4313	THR	0	0.007	-0.004	11.723	0.061	0.061	0.000	0.000	0.000	0.000
362	A	4314	LEU	0	0.004	0.006	8.067	-0.076	-0.076	0.000	0.000	0.000	0.000
363	A	4315	ALA	0	0.016	0.002	7.022	0.269	0.269	0.000	0.000	0.000	0.000
364	A	4316	TRP	0	0.004	-0.010	4.601	-1.066	-0.929	-0.001	-0.027	-0.108	0.000
365	A	4317	SER	0	0.072	0.039	4.594	1.060	1.190	-0.001	-0.006	-0.123	0.000
366	A	4318	THR	0	-0.029	0.004	4.801	-0.542	-0.519	-0.001	-0.004	-0.019	0.000

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