FMO DATABASE

FMODB ID: YNYJ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5720455.921988
FMO2-HF: Nuclear repulsion	5584489.825993
FMO2-HF: Total energy	-135966.095995
FMO2-MP2: Total energy	-136360.566303

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.
-5.627	0.203	3.389	-2.586	-6.629	-0.008

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 : -0.024 / q_NPA : -0.020

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	-0.004	-0.007	2.437	-4.329	-0.248	2.855	-2.199	-4.736	-0.009
4	A	3956	GLY	0	0.041	0.006	4.509	0.229	0.256	-0.001	-0.008	-0.017	0.000
5	A	3957	TRP	0	-0.032	-0.022	8.119	0.057	0.057	0.000	0.000	0.000	0.000
6	A	3958	GLY	0	0.016	0.008	11.244	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	3959	HIS	0	0.000	-0.014	15.054	0.008	0.008	0.000	0.000	0.000	0.000
8	A	3960	ASN	0	-0.009	-0.020	14.237	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	3961	HIS	0	0.005	0.012	16.478	0.013	0.013	0.000	0.000	0.000	0.000
10	A	3962	ARG	1	0.855	0.937	19.400	0.093	0.093	0.000	0.000	0.000	0.000
11	A	3963	GLY	0	0.060	0.037	16.384	0.009	0.009	0.000	0.000	0.000	0.000
12	A	3964	GLN	0	-0.006	-0.005	15.677	0.003	0.003	0.000	0.000	0.000	0.000
13	A	3965	LEU	0	-0.007	-0.004	10.406	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	3966	GLY	0	-0.059	-0.018	10.551	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	3967	GLY	0	0.065	0.014	12.168	0.034	0.034	0.000	0.000	0.000	0.000
16	A	3968	ILE	0	-0.076	-0.023	8.285	0.046	0.046	0.000	0.000	0.000	0.000
17	A	3969	GLU	-1	-0.857	-0.929	11.665	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	3970	GLY	0	0.012	0.010	13.757	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	3971	ALA	0	-0.019	-0.024	16.010	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	3972	LYS	1	0.802	0.881	17.393	0.090	0.090	0.000	0.000	0.000	0.000
21	A	3973	VAL	0	-0.001	0.014	10.668	0.026	0.026	0.000	0.000	0.000	0.000
22	A	3974	LYS	1	0.940	0.967	13.317	0.033	0.033	0.000	0.000	0.000	0.000
23	A	3975	VAL	0	-0.002	0.014	10.640	0.010	0.010	0.000	0.000	0.000	0.000
24	A	3976	PRO	0	-0.031	-0.005	7.566	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	3977	THR	0	0.016	0.008	6.628	0.161	0.161	0.000	0.000	0.000	0.000
26	A	3978	PRO	0	-0.020	-0.020	2.663	-1.256	-0.477	0.506	-0.235	-1.049	0.001
27	A	3979	CYS	0	-0.002	0.015	3.883	0.431	0.518	0.002	0.015	-0.105	0.000
28	A	3980	GLU	-1	-0.910	-0.960	4.615	0.743	0.953	-0.001	-0.016	-0.193	0.000
29	A	3981	ALA	0	0.030	0.017	5.996	0.202	0.202	0.000	0.000	0.000	0.000
30	A	3982	LEU	0	0.023	0.006	7.086	0.074	0.074	0.000	0.000	0.000	0.000
31	A	3983	ALA	0	-0.005	-0.001	3.367	-0.170	0.117	0.032	-0.101	-0.218	0.000
32	A	3984	THR	0	-0.058	-0.034	5.299	0.154	0.190	-0.001	0.000	-0.034	0.000
33	A	3985	LEU	0	-0.006	0.003	8.415	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	3986	ARG	1	0.881	0.941	7.509	-0.463	-0.463	0.000	0.000	0.000	0.000
35	A	3987	PRO	0	-0.005	0.012	7.890	-0.102	-0.102	0.000	0.000	0.000	0.000
36	A	3988	VAL	0	-0.025	-0.016	10.123	-0.072	-0.072	0.000	0.000	0.000	0.000
37	A	3989	GLN	0	-0.035	-0.022	12.797	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	3990	LEU	0	-0.001	0.000	8.829	0.025	0.025	0.000	0.000	0.000	0.000
39	A	3991	ILE	0	-0.012	-0.010	13.331	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	3992	GLY	0	0.072	0.038	16.491	0.016	0.016	0.000	0.000	0.000	0.000
41	A	3993	GLY	0	0.037	0.029	17.822	0.006	0.006	0.000	0.000	0.000	0.000
42	A	3994	GLU	-1	-0.816	-0.898	20.544	-0.110	-0.110	0.000	0.000	0.000	0.000
43	A	3995	GLN	0	-0.020	-0.007	20.279	0.019	0.019	0.000	0.000	0.000	0.000
44	A	3996	THR	0	0.017	0.015	18.998	0.008	0.008	0.000	0.000	0.000	0.000
45	A	3997	LEU	0	-0.008	0.010	11.648	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	3998	PHE	0	0.011	0.003	16.216	0.037	0.037	0.000	0.000	0.000	0.000
47	A	3999	ALA	0	-0.004	-0.006	12.655	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	4000	VAL	0	0.015	0.018	14.393	0.036	0.036	0.000	0.000	0.000	0.000
49	A	4001	THR	0	0.006	-0.027	13.541	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	4002	ALA	0	0.019	-0.001	13.295	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	4003	ASP	-1	-0.879	-0.918	15.111	0.024	0.024	0.000	0.000	0.000	0.000
52	A	4004	GLY	0	0.024	0.022	17.791	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	4005	LYS	1	0.840	0.933	18.042	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	4006	LEU	0	0.015	0.009	17.662	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	4007	TYR	0	0.017	0.001	15.162	0.024	0.024	0.000	0.000	0.000	0.000
56	A	4008	ALA	0	0.000	0.005	16.995	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	4009	THR	0	-0.014	-0.016	13.994	0.032	0.032	0.000	0.000	0.000	0.000
58	A	4010	GLY	0	0.020	0.012	17.386	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	4011	TYR	0	0.012	-0.025	19.159	0.021	0.021	0.000	0.000	0.000	0.000
60	A	4012	GLY	0	0.069	0.021	22.884	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	4013	ALA	0	-0.040	-0.011	25.332	0.005	0.005	0.000	0.000	0.000	0.000
62	A	4014	GLY	0	0.020	-0.002	28.251	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	4015	GLY	0	0.067	0.040	28.314	0.000	0.000	0.000	0.000	0.000	0.000
64	A	4016	ARG	1	0.747	0.853	24.254	0.095	0.095	0.000	0.000	0.000	0.000
65	A	4017	LEU	0	0.007	0.011	20.296	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	4018	GLY	0	-0.008	0.002	22.477	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	4019	ILE	0	0.011	-0.023	21.230	0.006	0.006	0.000	0.000	0.000	0.000
68	A	4020	GLY	0	-0.002	0.011	24.466	0.008	0.008	0.000	0.000	0.000	0.000
69	A	4021	GLY	0	-0.063	-0.031	27.561	0.000	0.000	0.000	0.000	0.000	0.000
70	A	4022	THR	0	-0.040	-0.050	28.962	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	4023	GLU	-1	-0.905	-0.931	26.783	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	4024	SER	0	0.001	-0.010	22.801	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	4025	VAL	0	-0.007	0.013	18.774	0.011	0.011	0.000	0.000	0.000	0.000
74	A	4026	SER	0	0.007	-0.011	17.023	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	4027	THR	0	0.041	0.023	14.437	0.007	0.007	0.000	0.000	0.000	0.000
76	A	4028	PRO	0	-0.043	-0.007	11.461	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	4029	THR	0	-0.033	-0.010	14.792	0.038	0.038	0.000	0.000	0.000	0.000
78	A	4030	LEU	0	0.015	0.006	18.325	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	4031	LEU	0	0.003	0.004	19.865	0.000	0.000	0.000	0.000	0.000	0.000
80	A	4032	GLU	-1	-0.775	-0.850	22.726	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	4033	SER	0	-0.027	-0.036	24.902	0.001	0.001	0.000	0.000	0.000	0.000
82	A	4034	ILE	0	-0.030	-0.017	23.826	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	4035	GLN	0	-0.013	-0.003	23.226	0.004	0.004	0.000	0.000	0.000	0.000
84	A	4036	HIS	0	-0.017	-0.005	24.307	0.007	0.007	0.000	0.000	0.000	0.000
85	A	4037	VAL	0	-0.015	0.007	25.968	0.000	0.000	0.000	0.000	0.000	0.000
86	A	4038	PHE	0	-0.011	0.005	19.454	0.004	0.004	0.000	0.000	0.000	0.000
87	A	4039	ILE	0	-0.036	-0.033	21.351	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	4040	LYS	1	0.846	0.919	20.495	0.082	0.082	0.000	0.000	0.000	0.000
89	A	4041	LYS	1	0.796	0.889	19.970	0.151	0.151	0.000	0.000	0.000	0.000
90	A	4042	VAL	0	0.019	0.006	19.482	0.019	0.019	0.000	0.000	0.000	0.000
91	A	4043	ALA	0	-0.019	0.001	20.962	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	4044	VAL	0	0.048	0.013	21.012	0.017	0.017	0.000	0.000	0.000	0.000
93	A	4045	ASN	0	0.026	0.043	22.668	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	4046	SER	0	0.043	0.026	21.279	0.008	0.008	0.000	0.000	0.000	0.000
95	A	4047	GLY	0	-0.008	-0.017	22.233	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	4048	GLY	0	-0.039	-0.021	24.608	0.015	0.015	0.000	0.000	0.000	0.000
97	A	4049	LYS	1	0.790	0.892	24.965	0.087	0.087	0.000	0.000	0.000	0.000
98	A	4050	HIS	0	-0.020	-0.011	27.008	0.009	0.009	0.000	0.000	0.000	0.000
99	A	4051	CYS	0	-0.033	0.000	22.849	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	4052	LEU	0	-0.001	0.002	25.612	0.014	0.014	0.000	0.000	0.000	0.000
101	A	4053	ALA	0	0.004	-0.002	23.873	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	4054	LEU	0	-0.040	0.003	24.332	0.008	0.008	0.000	0.000	0.000	0.000
103	A	4055	SER	0	0.028	-0.011	24.497	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	4056	SER	0	-0.041	-0.048	24.871	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	4057	GLU	-1	-0.771	-0.865	26.213	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	4058	GLY	0	-0.008	0.014	28.793	0.001	0.001	0.000	0.000	0.000	0.000
107	A	4059	GLU	-1	-0.791	-0.874	30.197	-0.042	-0.042	0.000	0.000	0.000	0.000
108	A	4060	VAL	0	0.001	-0.008	29.228	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	4061	TYR	0	-0.029	-0.031	27.719	0.008	0.008	0.000	0.000	0.000	0.000
110	A	4062	SER	0	-0.022	-0.030	28.183	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	4063	TRP	0	-0.026	-0.009	22.271	0.010	0.010	0.000	0.000	0.000	0.000
112	A	4064	GLY	0	0.031	0.013	28.381	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	4065	GLU	-1	-0.755	-0.893	29.370	-0.073	-0.073	0.000	0.000	0.000	0.000
114	A	4066	ALA	0	0.007	0.000	32.091	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	4067	GLU	-1	-0.794	-0.901	34.550	-0.058	-0.058	0.000	0.000	0.000	0.000
116	A	4068	ASP	-1	-0.809	-0.916	36.399	-0.064	-0.064	0.000	0.000	0.000	0.000
117	A	4069	GLY	0	0.033	0.020	38.084	0.001	0.001	0.000	0.000	0.000	0.000
118	A	4070	LYS	1	0.763	0.880	31.229	0.076	0.076	0.000	0.000	0.000	0.000
119	A	4071	LEU	0	0.008	0.030	31.086	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	4072	GLY	0	0.026	0.024	33.501	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	4073	HIS	0	0.023	-0.004	33.133	0.006	0.006	0.000	0.000	0.000	0.000
122	A	4074	GLY	0	-0.037	-0.044	38.206	0.004	0.004	0.000	0.000	0.000	0.000
123	A	4075	ASN	0	-0.065	-0.035	39.756	0.002	0.002	0.000	0.000	0.000	0.000
124	A	4076	ARG	1	0.868	0.918	38.878	0.043	0.043	0.000	0.000	0.000	0.000
125	A	4077	SER	0	0.000	0.017	37.896	0.001	0.001	0.000	0.000	0.000	0.000
126	A	4078	PRO	0	-0.006	-0.010	33.776	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	4079	CYS	0	-0.043	-0.015	32.377	0.005	0.005	0.000	0.000	0.000	0.000
128	A	4080	ASP	-1	-0.801	-0.889	30.004	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	4081	ARG	1	0.845	0.916	27.757	0.022	0.022	0.000	0.000	0.000	0.000
130	A	4082	PRO	0	-0.049	-0.021	25.652	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	4083	ARG	1	0.932	0.973	28.492	0.045	0.045	0.000	0.000	0.000	0.000
132	A	4084	VAL	0	0.018	0.021	31.940	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	4085	ILE	0	-0.013	-0.012	32.200	0.002	0.002	0.000	0.000	0.000	0.000
134	A	4086	GLU	-1	-0.820	-0.912	35.245	-0.036	-0.036	0.000	0.000	0.000	0.000
135	A	4087	SER	0	-0.052	-0.026	38.398	0.001	0.001	0.000	0.000	0.000	0.000
136	A	4088	LEU	0	-0.006	-0.001	33.667	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	4089	ARG	1	0.778	0.868	35.392	0.035	0.035	0.000	0.000	0.000	0.000
138	A	4090	GLY	0	0.016	0.006	37.125	0.003	0.003	0.000	0.000	0.000	0.000
139	A	4091	ILE	0	-0.078	-0.029	35.960	0.000	0.000	0.000	0.000	0.000	0.000
140	A	4092	GLU	-1	-0.906	-0.947	30.869	-0.068	-0.068	0.000	0.000	0.000	0.000
141	A	4093	VAL	0	-0.036	-0.017	29.332	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	4094	VAL	0	-0.028	-0.026	28.206	0.000	0.000	0.000	0.000	0.000	0.000
143	A	4095	ASP	-1	-0.816	-0.896	24.615	-0.158	-0.158	0.000	0.000	0.000	0.000
144	A	4096	VAL	0	-0.010	-0.005	24.684	0.011	0.011	0.000	0.000	0.000	0.000
145	A	4097	ALA	0	0.022	0.007	25.388	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	4098	ALA	0	0.037	0.017	26.130	0.012	0.012	0.000	0.000	0.000	0.000
147	A	4099	GLY	0	0.017	0.013	27.176	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	4100	GLY	0	-0.067	-0.062	28.682	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	4101	ALA	0	-0.058	-0.027	29.885	0.004	0.004	0.000	0.000	0.000	0.000
150	A	4102	HIS	0	-0.013	-0.011	32.017	0.008	0.008	0.000	0.000	0.000	0.000
151	A	4103	SER	0	0.002	-0.001	30.712	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	4104	ALA	0	0.016	0.007	30.505	0.006	0.006	0.000	0.000	0.000	0.000
153	A	4105	CYS	0	-0.009	0.005	30.045	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	4106	VAL	0	0.000	0.013	30.092	0.005	0.005	0.000	0.000	0.000	0.000
155	A	4107	THR	0	0.011	-0.020	31.362	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	4108	ALA	0	0.060	0.029	32.584	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	4109	ALA	0	-0.029	-0.012	33.562	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	4110	GLY	0	0.015	0.005	34.116	0.000	0.000	0.000	0.000	0.000	0.000
159	A	4111	ASP	-1	-0.806	-0.856	35.201	-0.063	-0.063	0.000	0.000	0.000	0.000
160	A	4112	LEU	0	0.002	0.000	32.827	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	4113	TYR	0	0.006	0.003	34.805	0.006	0.006	0.000	0.000	0.000	0.000
162	A	4114	THR	0	-0.012	-0.037	34.564	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	4115	TRP	0	-0.002	0.003	31.961	0.005	0.005	0.000	0.000	0.000	0.000
164	A	4116	GLY	0	0.024	0.013	35.359	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	4117	LYS	1	0.787	0.867	36.627	0.065	0.065	0.000	0.000	0.000	0.000
166	A	4118	GLY	0	0.065	0.021	38.390	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	4119	ARG	1	0.919	0.956	40.520	0.050	0.050	0.000	0.000	0.000	0.000
168	A	4120	TYR	0	0.006	-0.008	40.121	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	4121	GLY	0	0.066	0.047	41.206	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	4122	ARG	1	0.818	0.884	35.238	0.074	0.074	0.000	0.000	0.000	0.000
171	A	4123	LEU	0	-0.041	0.013	36.633	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	4124	GLY	0	-0.007	0.014	38.534	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	4125	HIS	0	0.086	0.020	39.851	0.003	0.003	0.000	0.000	0.000	0.000
174	A	4126	SER	0	0.004	0.001	43.867	0.002	0.002	0.000	0.000	0.000	0.000
175	A	4127	ASP	-1	-0.876	-0.931	45.442	-0.048	-0.048	0.000	0.000	0.000	0.000
176	A	4128	SER	0	-0.134	-0.097	43.934	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	4129	GLU	-1	-0.851	-0.914	44.392	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	4130	ASP	-1	-0.807	-0.898	41.572	-0.055	-0.055	0.000	0.000	0.000	0.000
179	A	4131	GLN	0	0.001	0.023	40.146	0.004	0.004	0.000	0.000	0.000	0.000
180	A	4132	LEU	0	-0.021	-0.015	39.543	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	4133	LYS	1	0.935	0.985	38.873	0.041	0.041	0.000	0.000	0.000	0.000
182	A	4134	PRO	0	-0.008	0.000	35.591	0.000	0.000	0.000	0.000	0.000	0.000
183	A	4135	LYS	1	0.848	0.934	38.043	0.055	0.055	0.000	0.000	0.000	0.000
184	A	4136	LEU	0	0.024	0.016	39.363	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	4137	VAL	0	-0.025	-0.018	37.495	0.002	0.002	0.000	0.000	0.000	0.000
186	A	4138	GLU	-1	-0.855	-0.931	40.452	-0.049	-0.049	0.000	0.000	0.000	0.000
187	A	4139	ALA	0	-0.023	-0.010	42.734	0.000	0.000	0.000	0.000	0.000	0.000
188	A	4140	LEU	0	-0.023	-0.010	36.541	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	4141	GLN	0	-0.020	-0.021	40.004	0.000	0.000	0.000	0.000	0.000	0.000
190	A	4142	GLY	0	-0.029	-0.015	41.865	0.001	0.001	0.000	0.000	0.000	0.000
191	A	4143	HIS	1	0.786	0.885	38.087	0.067	0.067	0.000	0.000	0.000	0.000
192	A	4144	ARG	1	0.872	0.958	32.938	0.078	0.078	0.000	0.000	0.000	0.000
193	A	4145	VAL	0	-0.021	-0.023	31.131	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	4146	VAL	0	-0.047	-0.034	28.881	0.001	0.001	0.000	0.000	0.000	0.000
195	A	4147	ASP	-1	-0.758	-0.861	25.428	-0.181	-0.181	0.000	0.000	0.000	0.000
196	A	4148	ILE	0	-0.032	-0.019	27.083	0.013	0.013	0.000	0.000	0.000	0.000
197	A	4149	ALA	0	0.026	0.031	26.663	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	4150	CYS	0	0.001	-0.001	27.905	0.013	0.013	0.000	0.000	0.000	0.000
199	A	4151	GLY	0	0.050	0.028	28.042	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	4152	SER	0	-0.024	-0.031	27.254	0.006	0.006	0.000	0.000	0.000	0.000
201	A	4153	GLY	0	0.001	0.007	30.344	0.001	0.001	0.000	0.000	0.000	0.000
202	A	4154	ASP	-1	-0.837	-0.915	33.245	-0.065	-0.065	0.000	0.000	0.000	0.000
203	A	4155	ALA	0	-0.029	0.001	32.721	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	4156	GLN	0	0.070	0.025	30.285	0.011	0.011	0.000	0.000	0.000	0.000
205	A	4157	THR	0	-0.017	-0.028	32.432	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	4158	LEU	0	-0.011	-0.005	29.402	0.006	0.006	0.000	0.000	0.000	0.000
207	A	4159	CYS	0	-0.010	-0.003	30.868	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	4160	LEU	0	0.002	0.017	28.163	0.002	0.002	0.000	0.000	0.000	0.000
209	A	4161	THR	0	-0.001	-0.024	31.685	0.000	0.000	0.000	0.000	0.000	0.000
210	A	4162	ASP	-1	-0.798	-0.912	33.497	-0.081	-0.081	0.000	0.000	0.000	0.000
211	A	4163	ASP	-1	-0.814	-0.863	34.453	-0.074	-0.074	0.000	0.000	0.000	0.000
212	A	4164	ASP	-1	-0.799	-0.895	32.895	-0.101	-0.101	0.000	0.000	0.000	0.000
213	A	4165	THR	0	0.006	-0.001	34.552	0.005	0.005	0.000	0.000	0.000	0.000
214	A	4166	VAL	0	0.009	0.025	31.534	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	4167	TRP	0	-0.011	-0.034	34.173	0.009	0.009	0.000	0.000	0.000	0.000
216	A	4168	SER	0	-0.025	-0.033	34.599	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	4169	TRP	0	-0.001	0.008	35.112	0.005	0.005	0.000	0.000	0.000	0.000
218	A	4170	GLY	0	0.025	0.012	36.795	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	4171	ASP	-1	-0.803	-0.902	37.404	-0.066	-0.066	0.000	0.000	0.000	0.000
220	A	4172	GLY	0	0.042	0.015	37.675	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	4173	ASP	-1	-0.826	-0.899	38.215	-0.068	-0.068	0.000	0.000	0.000	0.000
222	A	4174	TYR	0	-0.057	-0.070	35.369	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	4175	GLY	0	0.029	0.027	36.650	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	4176	LYS	1	0.755	0.869	33.189	0.080	0.080	0.000	0.000	0.000	0.000
225	A	4177	LEU	0	-0.012	0.019	34.135	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	4178	GLY	0	0.001	0.019	36.249	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	4179	ARG	1	0.899	0.903	36.901	0.075	0.075	0.000	0.000	0.000	0.000
228	A	4180	GLY	0	-0.041	-0.013	40.035	0.004	0.004	0.000	0.000	0.000	0.000
229	A	4181	GLY	0	0.011	0.010	41.820	0.000	0.000	0.000	0.000	0.000	0.000
230	A	4182	SER	0	-0.019	-0.028	41.308	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	4183	ASP	-1	-0.882	-0.918	42.363	-0.055	-0.055	0.000	0.000	0.000	0.000
232	A	4184	GLY	0	0.029	0.012	41.361	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	4185	CYS	0	-0.095	-0.029	41.619	0.002	0.002	0.000	0.000	0.000	0.000
234	A	4186	LYS	1	0.917	0.958	41.756	0.045	0.045	0.000	0.000	0.000	0.000
235	A	4187	VAL	0	0.024	0.028	42.748	0.000	0.000	0.000	0.000	0.000	0.000
236	A	4188	PRO	0	0.021	0.017	38.975	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	4189	MET	0	-0.018	-0.003	40.033	0.004	0.004	0.000	0.000	0.000	0.000
238	A	4190	LYS	1	0.899	0.949	38.900	0.067	0.067	0.000	0.000	0.000	0.000
239	A	4191	ILE	0	-0.035	-0.004	34.264	0.002	0.002	0.000	0.000	0.000	0.000
240	A	4192	ASP	-1	-0.848	-0.938	37.458	-0.071	-0.071	0.000	0.000	0.000	0.000
241	A	4193	SER	0	-0.048	-0.028	36.945	0.001	0.001	0.000	0.000	0.000	0.000
242	A	4194	LEU	0	-0.043	-0.034	32.150	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	4195	THR	0	-0.038	-0.014	34.763	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	4196	GLY	0	0.002	0.012	36.139	0.004	0.004	0.000	0.000	0.000	0.000
245	A	4197	LEU	0	-0.074	-0.024	32.399	0.000	0.000	0.000	0.000	0.000	0.000
246	A	4198	GLY	0	-0.005	-0.003	30.879	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	4199	VAL	0	-0.045	-0.029	28.492	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	4200	VAL	0	-0.061	-0.040	23.780	0.004	0.004	0.000	0.000	0.000	0.000
249	A	4201	LYS	1	0.780	0.880	21.783	0.191	0.191	0.000	0.000	0.000	0.000
250	A	4202	VAL	0	-0.010	-0.007	25.119	0.006	0.006	0.000	0.000	0.000	0.000
251	A	4203	GLU	-1	-0.825	-0.921	22.017	-0.222	-0.222	0.000	0.000	0.000	0.000
252	A	4204	CYS	0	-0.062	-0.028	25.179	0.019	0.019	0.000	0.000	0.000	0.000
253	A	4205	GLY	0	0.067	0.053	24.642	-0.019	-0.019	0.000	0.000	0.000	0.000
254	A	4206	SER	0	-0.052	-0.024	25.820	0.016	0.016	0.000	0.000	0.000	0.000
255	A	4207	GLN	0	-0.047	-0.030	28.250	0.006	0.006	0.000	0.000	0.000	0.000
256	A	4208	PHE	0	-0.026	-0.008	23.793	0.008	0.008	0.000	0.000	0.000	0.000
257	A	4209	SER	0	0.014	0.001	28.728	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	4210	VAL	0	-0.003	0.004	23.673	0.002	0.002	0.000	0.000	0.000	0.000
259	A	4211	ALA	0	0.025	0.013	26.645	0.004	0.004	0.000	0.000	0.000	0.000
260	A	4212	LEU	0	-0.006	0.009	20.923	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	4213	THR	0	0.036	0.028	25.147	0.008	0.008	0.000	0.000	0.000	0.000
262	A	4214	LYS	1	0.990	0.989	23.629	0.152	0.152	0.000	0.000	0.000	0.000
263	A	4215	SER	0	-0.035	-0.032	25.143	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	4216	GLY	0	0.025	0.019	23.087	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	4217	ALA	0	-0.016	0.005	23.607	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	4218	VAL	0	0.048	0.021	22.029	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	4219	TYR	0	0.011	-0.002	25.398	0.016	0.016	0.000	0.000	0.000	0.000
268	A	4220	THR	0	-0.001	-0.015	26.076	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	4221	TRP	0	-0.025	-0.018	28.965	0.008	0.008	0.000	0.000	0.000	0.000
270	A	4222	GLY	0	0.021	0.010	31.296	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	4223	LYS	1	0.827	0.918	31.712	0.083	0.083	0.000	0.000	0.000	0.000
272	A	4224	GLY	0	0.036	0.013	30.907	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	4225	ASP	-1	-0.827	-0.918	30.815	-0.091	-0.091	0.000	0.000	0.000	0.000
274	A	4226	TYR	0	0.004	-0.001	27.380	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	4227	HIS	0	-0.003	0.007	26.617	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	4228	ARG	1	0.820	0.900	24.899	0.103	0.103	0.000	0.000	0.000	0.000
277	A	4229	LEU	0	-0.013	0.008	25.140	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	4230	GLY	0	0.036	0.037	25.499	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	4231	HIS	0	0.026	-0.025	26.205	0.005	0.005	0.000	0.000	0.000	0.000
280	A	4232	GLY	0	-0.020	-0.012	29.382	0.005	0.005	0.000	0.000	0.000	0.000
281	A	4233	SER	0	-0.073	-0.066	30.651	0.004	0.004	0.000	0.000	0.000	0.000
282	A	4234	ASP	-1	-0.833	-0.912	31.938	-0.089	-0.089	0.000	0.000	0.000	0.000
283	A	4235	ASP	-1	-0.868	-0.896	33.272	-0.069	-0.069	0.000	0.000	0.000	0.000
284	A	4236	HIS	0	0.010	-0.010	34.272	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	4237	VAL	0	-0.024	0.004	33.027	0.005	0.005	0.000	0.000	0.000	0.000
286	A	4238	ARG	1	0.914	0.949	35.089	0.063	0.063	0.000	0.000	0.000	0.000
287	A	4239	ARG	1	0.911	0.960	36.758	0.070	0.070	0.000	0.000	0.000	0.000
288	A	4240	PRO	0	-0.005	0.011	32.559	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	4241	ARG	1	0.944	0.996	32.333	0.095	0.095	0.000	0.000	0.000	0.000
290	A	4242	GLN	0	0.007	0.001	28.888	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	4243	VAL	0	0.021	0.012	24.681	0.008	0.008	0.000	0.000	0.000	0.000
292	A	4244	GLN	0	0.027	0.000	26.507	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	4245	GLY	0	-0.055	-0.027	25.244	0.008	0.008	0.000	0.000	0.000	0.000
294	A	4246	LEU	0	0.001	-0.009	20.049	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	4247	GLN	0	0.001	0.014	24.011	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	4248	GLY	0	-0.003	-0.005	26.409	0.004	0.004	0.000	0.000	0.000	0.000
297	A	4249	LYS	1	0.827	0.904	19.652	0.169	0.169	0.000	0.000	0.000	0.000
298	A	4250	LYS	1	0.860	0.934	20.999	0.201	0.201	0.000	0.000	0.000	0.000
299	A	4251	VAL	0	-0.013	-0.014	18.388	-0.028	-0.028	0.000	0.000	0.000	0.000
300	A	4252	ILE	0	-0.028	-0.021	13.981	0.021	0.021	0.000	0.000	0.000	0.000
301	A	4253	ALA	0	-0.019	-0.005	15.056	0.009	0.009	0.000	0.000	0.000	0.000
302	A	4254	ILE	0	-0.018	-0.024	16.874	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	4255	ALA	0	0.010	0.019	16.176	0.005	0.005	0.000	0.000	0.000	0.000
304	A	4256	THR	0	0.011	-0.016	18.268	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	4257	GLY	0	0.041	0.020	19.912	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	4258	SER	0	-0.061	-0.046	20.550	0.017	0.017	0.000	0.000	0.000	0.000
307	A	4259	LEU	0	-0.004	-0.012	22.884	0.013	0.013	0.000	0.000	0.000	0.000
308	A	4260	HIS	0	0.004	0.014	16.554	0.044	0.044	0.000	0.000	0.000	0.000
309	A	4261	CYS	0	-0.006	0.013	19.552	0.001	0.001	0.000	0.000	0.000	0.000
310	A	4262	VAL	0	0.026	0.010	13.072	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	4263	CYS	0	-0.045	-0.010	16.029	0.019	0.019	0.000	0.000	0.000	0.000
312	A	4264	CYS	0	0.043	0.025	12.681	-0.043	-0.043	0.000	0.000	0.000	0.000
313	A	4265	THR	0	-0.029	-0.033	14.675	0.024	0.024	0.000	0.000	0.000	0.000
314	A	4266	GLU	-1	-0.855	-0.925	14.997	-0.275	-0.275	0.000	0.000	0.000	0.000
315	A	4267	ASP	-1	-0.895	-0.923	15.742	-0.254	-0.254	0.000	0.000	0.000	0.000
316	A	4268	GLY	0	-0.046	-0.015	11.825	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	4269	GLU	-1	-0.844	-0.859	11.382	-0.233	-0.233	0.000	0.000	0.000	0.000
318	A	4270	VAL	0	-0.009	-0.014	10.027	-0.057	-0.057	0.000	0.000	0.000	0.000
319	A	4271	TYR	0	-0.038	-0.052	13.456	0.071	0.071	0.000	0.000	0.000	0.000
320	A	4272	THR	0	-0.026	-0.024	14.821	-0.026	-0.026	0.000	0.000	0.000	0.000
321	A	4273	TRP	0	-0.043	-0.020	17.751	0.022	0.022	0.000	0.000	0.000	0.000
322	A	4274	GLY	0	0.045	0.020	21.154	-0.016	-0.016	0.000	0.000	0.000	0.000
323	A	4275	ASP	-1	-0.778	-0.907	23.418	-0.125	-0.125	0.000	0.000	0.000	0.000
324	A	4276	ASN	0	-0.063	-0.059	18.598	-0.042	-0.042	0.000	0.000	0.000	0.000
325	A	4277	ASP	-1	-0.836	-0.902	20.652	-0.093	-0.093	0.000	0.000	0.000	0.000
326	A	4278	GLU	-1	-0.835	-0.920	19.108	-0.108	-0.108	0.000	0.000	0.000	0.000
327	A	4279	GLY	0	-0.009	-0.002	16.841	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	4280	GLN	0	0.023	0.001	15.356	-0.028	-0.028	0.000	0.000	0.000	0.000
329	A	4281	LEU	0	-0.052	-0.007	15.479	-0.047	-0.047	0.000	0.000	0.000	0.000
330	A	4282	GLY	0	-0.012	0.013	12.973	-0.027	-0.027	0.000	0.000	0.000	0.000
331	A	4283	ASP	-1	-0.812	-0.910	13.569	-0.121	-0.121	0.000	0.000	0.000	0.000
332	A	4284	GLY	0	0.027	0.013	15.454	0.032	0.032	0.000	0.000	0.000	0.000
333	A	4285	THR	0	-0.108	-0.063	16.588	0.023	0.023	0.000	0.000	0.000	0.000
334	A	4286	THR	0	0.028	0.003	18.854	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	4287	ASN	0	-0.036	-0.008	21.455	0.008	0.008	0.000	0.000	0.000	0.000
336	A	4288	ALA	0	0.039	0.022	22.473	-0.012	-0.012	0.000	0.000	0.000	0.000
337	A	4289	ILE	0	-0.072	-0.029	19.666	0.012	0.012	0.000	0.000	0.000	0.000
338	A	4290	GLN	0	0.037	0.007	23.803	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	4291	ARG	1	0.846	0.922	25.060	0.108	0.108	0.000	0.000	0.000	0.000
340	A	4292	PRO	0	-0.010	0.002	21.053	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	4293	ARG	1	0.898	0.961	19.334	0.144	0.144	0.000	0.000	0.000	0.000
342	A	4294	LEU	0	0.004	0.009	15.884	-0.027	-0.027	0.000	0.000	0.000	0.000
343	A	4295	VAL	0	0.010	0.000	11.643	0.035	0.035	0.000	0.000	0.000	0.000
344	A	4296	ALA	0	0.029	0.006	12.543	-0.024	-0.024	0.000	0.000	0.000	0.000
345	A	4297	ALA	0	-0.003	-0.002	9.286	0.035	0.035	0.000	0.000	0.000	0.000
346	A	4298	LEU	0	-0.013	-0.021	6.665	0.047	0.047	0.000	0.000	0.000	0.000
347	A	4299	GLN	0	0.056	0.030	9.111	-0.105	-0.105	0.000	0.000	0.000	0.000
348	A	4300	GLY	0	-0.006	-0.007	10.210	0.107	0.107	0.000	0.000	0.000	0.000
349	A	4301	LYS	1	0.871	0.947	5.079	-0.707	-0.707	0.000	0.000	0.000	0.000
350	A	4302	LYS	1	0.942	0.973	6.220	-0.128	-0.128	0.000	0.000	0.000	0.000
351	A	4303	VAL	0	0.011	0.020	6.603	-0.125	-0.125	0.000	0.000	0.000	0.000
352	A	4304	ASN	0	0.036	0.006	8.502	0.104	0.104	0.000	0.000	0.000	0.000
353	A	4305	ARG	1	0.889	0.957	8.969	0.772	0.772	0.000	0.000	0.000	0.000
354	A	4306	VAL	0	0.034	0.009	9.660	-0.244	-0.244	0.000	0.000	0.000	0.000
355	A	4307	ALA	0	-0.013	0.000	11.962	0.098	0.098	0.000	0.000	0.000	0.000
356	A	4308	CYS	0	-0.008	-0.004	13.400	-0.050	-0.050	0.000	0.000	0.000	0.000
357	A	4309	GLY	0	0.056	0.041	15.776	0.015	0.015	0.000	0.000	0.000	0.000
358	A	4310	SER	0	-0.026	-0.007	18.114	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	4311	ALA	0	-0.010	-0.014	19.200	0.011	0.011	0.000	0.000	0.000	0.000
360	A	4312	HIS	0	-0.033	-0.012	14.347	0.022	0.022	0.000	0.000	0.000	0.000
361	A	4313	THR	0	0.011	-0.012	12.417	0.033	0.033	0.000	0.000	0.000	0.000
362	A	4314	LEU	0	0.012	0.010	8.415	-0.039	-0.039	0.000	0.000	0.000	0.000
363	A	4315	ALA	0	-0.001	-0.002	7.531	0.220	0.220	0.000	0.000	0.000	0.000
364	A	4316	TRP	0	0.026	0.007	4.570	-1.151	-1.009	-0.001	-0.033	-0.108	0.000
365	A	4317	SER	0	0.045	0.021	4.408	0.838	0.977	-0.001	-0.007	-0.130	0.000
366	A	4318	THR	0	-0.017	0.010	4.906	-0.205	-0.163	-0.001	-0.002	-0.039	0.000

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