FMO DATABASE

FMODB ID: K3623

Calculation Name: 4R3O-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R3O

Chain ID: I

ChEMBL ID:

UniProt ID: P25786

Base Structure: X-ray

Registration Date: 2023-06-20

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	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2333122.713339
FMO2-HF: Nuclear repulsion	2248396.949489
FMO2-HF: Total energy	-84725.76385
FMO2-MP2: Total energy	-84967.313

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(I:1:THR)

Summations of interaction energy for fragment #1(I:1: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.
-35.201	-33.299	35.84	-16.559	-21.181	-0.046

Interaction energy analysis for fragmet #1(I:1:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.009

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	I	3	ILE	0	-0.030	-0.013	2.621	-0.212	2.524	0.696	-1.242	-2.190	0.003
4	I	4	ALA	0	0.012	-0.003	4.690	-0.396	-0.378	-0.001	-0.005	-0.011	0.000
5	I	5	GLY	0	-0.019	-0.006	8.320	0.279	0.279	0.000	0.000	0.000	0.000
6	I	6	VAL	0	0.024	0.017	11.610	-0.080	-0.080	0.000	0.000	0.000	0.000
7	I	7	VAL	0	-0.010	-0.005	15.217	0.073	0.073	0.000	0.000	0.000	0.000
8	I	8	TYR	0	-0.033	-0.021	18.705	-0.021	-0.021	0.000	0.000	0.000	0.000
9	I	9	LYS	1	0.861	0.932	21.442	0.087	0.087	0.000	0.000	0.000	0.000
10	I	10	ASP	-1	-0.918	-0.962	24.167	-0.012	-0.012	0.000	0.000	0.000	0.000
11	I	11	GLY	0	-0.022	-0.037	21.634	0.029	0.029	0.000	0.000	0.000	0.000
12	I	12	ILE	0	-0.026	0.007	15.485	-0.029	-0.029	0.000	0.000	0.000	0.000
13	I	13	VAL	0	-0.013	0.009	13.685	0.049	0.049	0.000	0.000	0.000	0.000
14	I	14	LEU	0	-0.009	-0.007	10.479	-0.069	-0.069	0.000	0.000	0.000	0.000
15	I	15	GLY	0	0.053	0.009	9.086	0.052	0.052	0.000	0.000	0.000	0.000
16	I	16	ALA	0	-0.002	-0.010	4.539	-0.113	-0.068	-0.001	-0.003	-0.041	0.000
17	I	17	ASP	-1	-0.680	-0.827	2.424	-3.630	-0.733	3.346	-3.192	-3.050	-0.038
18	I	18	THR	0	-0.005	-0.018	5.008	1.019	1.114	-0.001	-0.003	-0.091	0.000
19	I	19	ARG	1	0.863	0.968	4.447	1.146	1.289	-0.001	-0.009	-0.133	0.000
20	I	20	ALA	0	0.027	0.009	3.846	3.288	3.712	0.004	-0.087	-0.341	0.000
21	I	21	THR	0	-0.024	-0.016	4.794	-0.972	-0.906	-0.001	-0.004	-0.061	0.000
22	I	22	GLU	-1	-0.892	-0.935	6.693	1.102	1.102	0.000	0.000	0.000	0.000
23	I	23	GLY	0	0.007	0.005	9.263	-0.220	-0.220	0.000	0.000	0.000	0.000
24	I	24	MET	0	-0.030	-0.026	8.850	-0.025	-0.025	0.000	0.000	0.000	0.000
25	I	25	VAL	0	0.016	0.012	10.679	-0.126	-0.126	0.000	0.000	0.000	0.000
26	I	26	VAL	0	-0.060	-0.033	8.055	0.174	0.174	0.000	0.000	0.000	0.000
27	I	27	ALA	0	0.013	0.015	9.049	-0.122	-0.122	0.000	0.000	0.000	0.000
28	I	28	ASP	-1	-0.813	-0.920	8.522	1.618	1.618	0.000	0.000	0.000	0.000
29	I	29	LYS	1	0.879	0.933	8.610	-0.252	-0.252	0.000	0.000	0.000	0.000
30	I	30	ASN	0	-0.040	-0.029	10.060	-0.113	-0.113	0.000	0.000	0.000	0.000
31	I	31	CYS	0	0.069	0.055	6.587	0.269	0.269	0.000	0.000	0.000	0.000
32	I	32	SER	0	-0.027	-0.071	7.851	-0.035	-0.035	0.000	0.000	0.000	0.000
33	I	33	LYS	1	0.847	0.900	1.810	-21.739	-29.370	18.712	-5.566	-5.515	0.043
34	I	34	ILE	0	-0.004	0.003	6.348	-0.302	-0.302	0.000	0.000	0.000	0.000
35	I	35	HIS	1	0.889	0.945	7.197	-2.201	-2.201	0.000	0.000	0.000	0.000
36	I	36	PHE	0	0.054	0.025	11.461	-0.130	-0.130	0.000	0.000	0.000	0.000
37	I	37	ILE	0	-0.053	-0.013	13.705	0.040	0.040	0.000	0.000	0.000	0.000
38	I	38	SER	0	0.001	-0.030	16.668	-0.024	-0.024	0.000	0.000	0.000	0.000
39	I	39	PRO	0	0.026	0.010	19.242	0.011	0.011	0.000	0.000	0.000	0.000
40	I	40	ASN	0	-0.003	0.016	21.253	0.018	0.018	0.000	0.000	0.000	0.000
41	I	41	ILE	0	-0.033	-0.019	16.306	-0.034	-0.034	0.000	0.000	0.000	0.000
42	I	42	TYR	0	0.085	0.035	13.188	0.069	0.069	0.000	0.000	0.000	0.000
43	I	43	CYS	0	-0.028	-0.015	11.057	-0.116	-0.116	0.000	0.000	0.000	0.000
44	I	44	CYS	0	-0.016	0.022	6.168	0.259	0.259	0.000	0.000	0.000	0.000
45	I	45	GLY	0	0.014	0.003	5.353	-0.475	-0.429	-0.001	-0.011	-0.034	0.000
46	I	46	ALA	0	0.000	-0.001	2.434	0.293	1.166	1.545	-0.807	-1.611	-0.003
47	I	47	GLY	0	0.006	0.006	3.308	-0.886	-1.023	0.034	0.308	-0.205	0.000
48	I	48	THR	0	-0.003	-0.015	6.029	1.025	1.025	0.000	0.000	0.000	0.000
49	I	49	ALA	0	0.042	0.022	6.686	-0.172	-0.172	0.000	0.000	0.000	0.000
50	I	50	ALA	0	0.099	0.050	7.954	-0.258	-0.258	0.000	0.000	0.000	0.000
51	I	51	ASP	-1	-0.786	-0.894	10.884	0.828	0.828	0.000	0.000	0.000	0.000
52	I	52	THR	0	-0.110	-0.021	6.331	-0.032	-0.032	0.000	0.000	0.000	0.000
53	I	53	ASP	-1	-0.868	-0.934	9.503	1.816	1.816	0.000	0.000	0.000	0.000
54	I	54	MET	0	-0.016	-0.019	11.438	-0.196	-0.196	0.000	0.000	0.000	0.000
55	I	55	THR	0	-0.043	-0.061	12.529	-0.172	-0.172	0.000	0.000	0.000	0.000
56	I	56	THR	0	-0.009	-0.016	11.391	-0.137	-0.137	0.000	0.000	0.000	0.000
57	I	57	GLN	0	-0.016	-0.006	13.559	0.000	0.000	0.000	0.000	0.000	0.000
58	I	58	LEU	0	-0.017	0.005	16.274	-0.089	-0.089	0.000	0.000	0.000	0.000
59	I	59	ILE	0	-0.034	-0.034	16.541	-0.076	-0.076	0.000	0.000	0.000	0.000
60	I	60	SER	0	-0.027	-0.009	17.093	-0.054	-0.054	0.000	0.000	0.000	0.000
61	I	61	SER	0	0.024	0.017	18.864	-0.059	-0.059	0.000	0.000	0.000	0.000
62	I	62	ASN	0	0.021	-0.005	21.721	-0.046	-0.046	0.000	0.000	0.000	0.000
63	I	63	LEU	0	-0.037	-0.030	19.543	-0.045	-0.045	0.000	0.000	0.000	0.000
64	I	64	GLU	-1	-0.935	-0.947	23.060	0.306	0.306	0.000	0.000	0.000	0.000
65	I	65	LEU	0	0.048	0.011	24.770	-0.030	-0.030	0.000	0.000	0.000	0.000
66	I	66	HIS	0	-0.034	-0.011	25.923	-0.020	-0.020	0.000	0.000	0.000	0.000
67	I	67	SER	0	-0.069	-0.026	26.284	-0.021	-0.021	0.000	0.000	0.000	0.000
68	I	68	LEU	0	0.031	0.016	28.178	-0.019	-0.019	0.000	0.000	0.000	0.000
69	I	69	SER	0	-0.053	-0.011	30.422	-0.018	-0.018	0.000	0.000	0.000	0.000
70	I	70	THR	0	-0.094	-0.065	29.921	-0.014	-0.014	0.000	0.000	0.000	0.000
71	I	71	GLY	0	0.025	0.016	31.928	-0.013	-0.013	0.000	0.000	0.000	0.000
72	I	72	ARG	1	0.863	0.934	30.547	-0.116	-0.116	0.000	0.000	0.000	0.000
73	I	73	LEU	0	0.036	0.017	25.206	0.014	0.014	0.000	0.000	0.000	0.000
74	I	74	PRO	0	-0.014	-0.006	22.798	-0.016	-0.016	0.000	0.000	0.000	0.000
75	I	75	ARG	1	0.972	0.988	24.164	-0.102	-0.102	0.000	0.000	0.000	0.000
76	I	76	VAL	0	0.055	0.013	18.263	0.024	0.024	0.000	0.000	0.000	0.000
77	I	77	VAL	0	-0.038	-0.023	20.012	0.013	0.013	0.000	0.000	0.000	0.000
78	I	78	THR	0	-0.001	0.002	22.083	-0.005	-0.005	0.000	0.000	0.000	0.000
79	I	79	ALA	0	0.081	0.047	17.418	0.011	0.011	0.000	0.000	0.000	0.000
80	I	80	ASN	0	0.015	0.006	17.336	0.031	0.031	0.000	0.000	0.000	0.000
81	I	81	ARG	1	0.905	0.949	18.559	-0.094	-0.094	0.000	0.000	0.000	0.000
82	I	82	MET	0	-0.006	-0.001	19.983	0.008	0.008	0.000	0.000	0.000	0.000
83	I	83	LEU	0	0.052	0.026	13.773	0.010	0.010	0.000	0.000	0.000	0.000
84	I	84	LYS	1	0.911	0.970	17.205	-0.056	-0.056	0.000	0.000	0.000	0.000
85	I	85	GLN	0	-0.050	-0.026	18.327	-0.038	-0.038	0.000	0.000	0.000	0.000
86	I	86	MET	0	-0.011	0.005	17.491	-0.010	-0.010	0.000	0.000	0.000	0.000
87	I	87	LEU	0	-0.003	-0.010	13.299	-0.001	-0.001	0.000	0.000	0.000	0.000
88	I	88	PHE	0	0.023	0.020	17.501	-0.013	-0.013	0.000	0.000	0.000	0.000
89	I	89	ARG	1	0.893	0.955	20.364	-0.272	-0.272	0.000	0.000	0.000	0.000
90	I	90	TYR	0	-0.031	-0.022	18.672	-0.009	-0.009	0.000	0.000	0.000	0.000
91	I	91	GLN	0	-0.015	-0.002	19.852	0.011	0.011	0.000	0.000	0.000	0.000
92	I	92	GLY	0	0.022	0.015	16.018	-0.029	-0.029	0.000	0.000	0.000	0.000
93	I	93	TYR	0	-0.067	-0.034	15.369	0.032	0.032	0.000	0.000	0.000	0.000
94	I	94	ILE	0	-0.003	0.018	13.240	0.058	0.058	0.000	0.000	0.000	0.000
95	I	95	GLY	0	0.032	0.030	11.120	-0.068	-0.068	0.000	0.000	0.000	0.000
96	I	96	ALA	0	-0.019	-0.025	8.853	0.346	0.346	0.000	0.000	0.000	0.000
97	I	97	ALA	0	-0.006	0.000	6.491	-0.319	-0.319	0.000	0.000	0.000	0.000
98	I	98	LEU	0	-0.028	-0.026	6.664	0.353	0.353	0.000	0.000	0.000	0.000
99	I	99	VAL	0	0.022	0.018	7.297	-0.261	-0.261	0.000	0.000	0.000	0.000
100	I	100	LEU	0	-0.009	-0.005	9.562	0.150	0.150	0.000	0.000	0.000	0.000
101	I	101	GLY	0	0.038	0.012	13.007	-0.102	-0.102	0.000	0.000	0.000	0.000
102	I	102	GLY	0	0.014	0.004	15.254	0.069	0.069	0.000	0.000	0.000	0.000
103	I	103	VAL	0	-0.010	0.005	18.700	-0.045	-0.045	0.000	0.000	0.000	0.000
104	I	104	ASP	-1	-0.815	-0.889	22.322	0.150	0.150	0.000	0.000	0.000	0.000
105	I	105	VAL	0	-0.016	-0.028	25.246	-0.009	-0.009	0.000	0.000	0.000	0.000
106	I	106	THR	0	-0.050	-0.036	26.326	-0.007	-0.007	0.000	0.000	0.000	0.000
107	I	107	GLY	0	0.042	0.032	25.791	-0.016	-0.016	0.000	0.000	0.000	0.000
108	I	108	PRO	0	0.037	0.036	20.935	0.026	0.026	0.000	0.000	0.000	0.000
109	I	109	HIS	0	-0.034	-0.022	19.867	-0.032	-0.032	0.000	0.000	0.000	0.000
110	I	110	LEU	0	0.029	0.023	12.676	0.050	0.050	0.000	0.000	0.000	0.000
111	I	111	TYR	0	-0.028	-0.024	14.958	-0.045	-0.045	0.000	0.000	0.000	0.000
112	I	112	SER	0	0.014	0.026	11.144	0.017	0.017	0.000	0.000	0.000	0.000
113	I	113	ILE	0	-0.017	-0.031	11.231	-0.010	-0.010	0.000	0.000	0.000	0.000
114	I	114	TYR	0	0.070	0.032	10.966	0.050	0.050	0.000	0.000	0.000	0.000
115	I	115	PRO	0	0.032	0.019	10.663	0.017	0.017	0.000	0.000	0.000	0.000
116	I	116	HIS	0	0.024	0.005	13.175	0.032	0.032	0.000	0.000	0.000	0.000
117	I	117	GLY	0	0.009	0.006	15.844	-0.004	-0.004	0.000	0.000	0.000	0.000
118	I	118	SER	0	-0.036	-0.013	16.489	0.005	0.005	0.000	0.000	0.000	0.000
119	I	119	THR	0	-0.021	-0.033	15.604	0.034	0.034	0.000	0.000	0.000	0.000
120	I	120	ASP	-1	-0.875	-0.919	15.513	-0.226	-0.226	0.000	0.000	0.000	0.000
121	I	121	LYS	1	0.855	0.920	16.119	0.033	0.033	0.000	0.000	0.000	0.000
122	I	122	LEU	0	0.020	0.012	15.312	-0.011	-0.011	0.000	0.000	0.000	0.000
123	I	123	PRO	0	0.015	0.013	16.912	0.023	0.023	0.000	0.000	0.000	0.000
124	I	124	TYR	0	0.022	0.002	14.452	0.037	0.037	0.000	0.000	0.000	0.000
125	I	125	VAL	0	-0.021	0.002	10.602	-0.009	-0.009	0.000	0.000	0.000	0.000
126	I	126	THR	0	0.011	-0.009	7.962	0.048	0.048	0.000	0.000	0.000	0.000
127	I	127	MET	0	-0.007	0.003	5.221	0.239	0.239	0.000	0.000	0.000	0.000
128	I	128	GLY	0	0.026	0.003	3.049	-0.973	-0.588	0.052	-0.161	-0.276	0.000
129	I	129	SER	0	-0.052	-0.031	2.133	-4.048	-3.125	3.311	-1.837	-2.397	-0.020
130	I	130	GLY	0	0.050	0.035	3.366	1.847	2.146	0.000	-0.075	-0.225	0.000
131	I	131	SER	0	-0.075	-0.092	5.120	1.373	1.445	-0.001	-0.002	-0.069	0.000
132	I	132	LEU	0	0.031	0.007	7.559	0.585	0.585	0.000	0.000	0.000	0.000
133	I	133	ALA	0	0.042	0.032	9.166	0.311	0.311	0.000	0.000	0.000	0.000
134	I	134	ALA	0	0.004	-0.004	8.855	0.346	0.346	0.000	0.000	0.000	0.000
135	I	135	MET	0	-0.012	-0.006	10.755	0.309	0.309	0.000	0.000	0.000	0.000
136	I	136	ALA	0	0.015	0.015	12.719	0.181	0.181	0.000	0.000	0.000	0.000
137	I	137	VAL	0	-0.003	-0.003	13.835	0.129	0.129	0.000	0.000	0.000	0.000
138	I	138	PHE	0	-0.069	-0.045	11.612	0.104	0.104	0.000	0.000	0.000	0.000
139	I	139	GLU	-1	-0.905	-0.981	15.994	-0.454	-0.454	0.000	0.000	0.000	0.000
140	I	140	ASP	-1	-0.985	-0.960	18.402	-0.464	-0.464	0.000	0.000	0.000	0.000
141	I	141	LYS	1	0.830	0.912	19.155	0.610	0.610	0.000	0.000	0.000	0.000
142	I	142	PHE	0	0.019	0.005	18.237	0.043	0.043	0.000	0.000	0.000	0.000
143	I	143	ARG	1	0.870	0.931	20.278	0.215	0.215	0.000	0.000	0.000	0.000
144	I	144	PRO	0	-0.001	-0.005	22.549	0.002	0.002	0.000	0.000	0.000	0.000
145	I	145	ASP	-1	-0.949	-0.973	24.212	-0.108	-0.108	0.000	0.000	0.000	0.000
146	I	146	MET	0	-0.043	0.002	18.867	-0.002	-0.002	0.000	0.000	0.000	0.000
147	I	147	GLU	-1	-0.759	-0.882	24.091	-0.058	-0.058	0.000	0.000	0.000	0.000
148	I	148	GLU	-1	-0.817	-0.897	21.008	-0.005	-0.005	0.000	0.000	0.000	0.000
149	I	149	GLU	-1	-0.828	-0.917	20.499	-0.080	-0.080	0.000	0.000	0.000	0.000
150	I	150	GLU	-1	-0.835	-0.906	20.705	-0.236	-0.236	0.000	0.000	0.000	0.000
151	I	151	ALA	0	0.037	0.006	18.347	-0.047	-0.047	0.000	0.000	0.000	0.000
152	I	152	LYS	1	0.815	0.887	16.213	-0.023	-0.023	0.000	0.000	0.000	0.000
153	I	153	ASN	0	-0.007	0.009	15.782	-0.016	-0.016	0.000	0.000	0.000	0.000
154	I	154	LEU	0	0.052	0.037	15.966	-0.073	-0.073	0.000	0.000	0.000	0.000
155	I	155	VAL	0	0.007	0.001	11.101	-0.130	-0.130	0.000	0.000	0.000	0.000
156	I	156	SER	0	-0.077	-0.040	11.671	-0.146	-0.146	0.000	0.000	0.000	0.000
157	I	157	GLU	-1	-0.832	-0.926	12.407	-0.676	-0.676	0.000	0.000	0.000	0.000
158	I	158	ALA	0	0.011	0.021	11.301	-0.172	-0.172	0.000	0.000	0.000	0.000
159	I	159	ILE	0	-0.053	-0.033	6.514	-0.420	-0.420	0.000	0.000	0.000	0.000
160	I	160	ALA	0	0.006	0.005	8.078	-0.447	-0.447	0.000	0.000	0.000	0.000
161	I	161	ALA	0	-0.004	0.007	10.378	-0.149	-0.149	0.000	0.000	0.000	0.000
162	I	162	GLY	0	0.040	0.022	7.088	-0.070	-0.070	0.000	0.000	0.000	0.000
163	I	163	ILE	0	-0.082	-0.045	6.198	-0.592	-0.592	0.000	0.000	0.000	0.000
164	I	164	PHE	0	-0.049	-0.039	7.212	0.089	0.089	0.000	0.000	0.000	0.000
165	I	165	ASN	0	-0.081	-0.043	9.131	0.415	0.415	0.000	0.000	0.000	0.000
166	I	166	ASP	-1	-0.737	-0.811	3.210	-11.505	-10.530	0.050	-0.551	-0.473	-0.004
167	I	167	LEU	0	-0.013	-0.007	5.889	-0.064	-0.064	0.000	0.000	0.000	0.000
168	I	168	GLY	0	-0.007	0.002	3.196	0.990	1.531	0.079	-0.253	-0.367	-0.001
169	I	169	SER	0	-0.047	0.014	2.097	-3.435	-4.212	7.947	-3.295	-3.875	-0.027
170	I	170	GLY	0	-0.003	-0.021	3.039	2.025	1.934	0.071	0.236	-0.216	0.001
171	I	171	SER	0	-0.111	-0.050	6.546	0.355	0.355	0.000	0.000	0.000	0.000
172	I	172	ASN	0	0.018	0.007	9.361	-0.383	-0.383	0.000	0.000	0.000	0.000
173	I	173	ILE	0	0.059	0.033	8.314	-0.036	-0.036	0.000	0.000	0.000	0.000
174	I	174	ASP	-1	-0.805	-0.892	8.703	1.042	1.042	0.000	0.000	0.000	0.000
175	I	175	LEU	0	-0.017	-0.016	9.750	-0.123	-0.123	0.000	0.000	0.000	0.000
176	I	176	CYS	0	-0.058	-0.010	12.358	0.080	0.080	0.000	0.000	0.000	0.000
177	I	177	VAL	0	0.014	0.018	14.166	-0.058	-0.058	0.000	0.000	0.000	0.000
178	I	178	ILE	0	0.002	0.007	15.830	0.035	0.035	0.000	0.000	0.000	0.000
179	I	179	SER	0	0.025	0.014	19.428	-0.036	-0.036	0.000	0.000	0.000	0.000
180	I	180	LYS	1	0.861	0.898	22.976	0.017	0.017	0.000	0.000	0.000	0.000
181	I	181	ASN	0	-0.082	-0.036	26.040	0.006	0.006	0.000	0.000	0.000	0.000
182	I	182	LYS	1	0.889	0.937	22.710	-0.052	-0.052	0.000	0.000	0.000	0.000
183	I	183	LEU	0	-0.023	-0.006	17.920	0.001	0.001	0.000	0.000	0.000	0.000
184	I	184	ASP	-1	-0.851	-0.932	19.090	0.142	0.142	0.000	0.000	0.000	0.000
185	I	185	PHE	0	-0.012	-0.009	12.600	-0.001	-0.001	0.000	0.000	0.000	0.000
186	I	186	LEU	0	-0.012	-0.009	15.597	0.027	0.027	0.000	0.000	0.000	0.000
187	I	187	ARG	1	0.872	1.027	9.816	-1.256	-1.256	0.000	0.000	0.000	0.000
188	I	188	PRO	0	-0.085	-0.053	12.572	0.007	0.007	0.000	0.000	0.000	0.000
189	I	189	TYR	0	0.047	-0.004	13.020	-0.044	-0.044	0.000	0.000	0.000	0.000
190	I	190	THR	0	-0.010	-0.030	13.886	-0.034	-0.034	0.000	0.000	0.000	0.000
191	I	191	VAL	0	-0.048	-0.009	13.218	-0.060	-0.060	0.000	0.000	0.000	0.000
192	I	192	PRO	0	-0.035	0.001	12.171	0.037	0.037	0.000	0.000	0.000	0.000
193	I	193	ASN	0	-0.019	-0.005	11.170	-0.033	-0.033	0.000	0.000	0.000	0.000
194	I	194	LYS	1	1.006	0.989	14.361	0.137	0.137	0.000	0.000	0.000	0.000
195	I	195	LYS	1	0.913	0.976	16.906	-0.093	-0.093	0.000	0.000	0.000	0.000
196	I	196	GLY	0	0.050	0.028	18.120	0.008	0.008	0.000	0.000	0.000	0.000
197	I	197	THR	0	0.020	-0.001	21.359	0.026	0.026	0.000	0.000	0.000	0.000
198	I	198	ARG	1	0.924	0.946	23.857	-0.105	-0.105	0.000	0.000	0.000	0.000
199	I	199	LEU	0	0.067	0.042	26.068	0.004	0.004	0.000	0.000	0.000	0.000
200	I	200	GLY	0	0.029	0.030	28.599	0.000	0.000	0.000	0.000	0.000	0.000
201	I	201	ARG	1	0.913	0.940	29.570	-0.032	-0.032	0.000	0.000	0.000	0.000
202	I	202	TYR	0	0.019	0.007	27.411	-0.002	-0.002	0.000	0.000	0.000	0.000
203	I	203	ARG	1	0.934	0.968	31.154	-0.084	-0.084	0.000	0.000	0.000	0.000
204	I	204	CYS	0	0.017	0.020	32.581	-0.008	-0.008	0.000	0.000	0.000	0.000
205	I	205	GLU	-1	-0.889	-0.944	34.898	0.085	0.085	0.000	0.000	0.000	0.000
206	I	206	LYS	1	0.990	0.976	38.195	-0.099	-0.099	0.000	0.000	0.000	0.000
207	I	207	GLY	0	0.014	0.003	39.563	-0.006	-0.006	0.000	0.000	0.000	0.000
208	I	208	THR	0	-0.020	-0.002	36.549	-0.005	-0.005	0.000	0.000	0.000	0.000
209	I	209	THR	0	-0.048	-0.015	35.399	0.001	0.001	0.000	0.000	0.000	0.000
210	I	210	ALA	0	0.005	0.006	37.904	0.001	0.001	0.000	0.000	0.000	0.000
211	I	211	VAL	0	0.014	0.001	38.803	0.006	0.006	0.000	0.000	0.000	0.000
212	I	212	LEU	0	0.005	0.005	40.377	-0.005	-0.005	0.000	0.000	0.000	0.000
213	I	213	THR	0	-0.042	-0.034	41.266	-0.004	-0.004	0.000	0.000	0.000	0.000
214	I	214	GLU	-1	-0.872	-0.914	40.497	0.140	0.140	0.000	0.000	0.000	0.000
215	I	215	LYS	1	0.889	0.921	41.324	-0.128	-0.128	0.000	0.000	0.000	0.000
216	I	216	ILE	0	0.021	0.025	40.888	0.007	0.007	0.000	0.000	0.000	0.000
217	I	217	THR	0	-0.022	-0.023	40.146	-0.009	-0.009	0.000	0.000	0.000	0.000
218	I	218	PRO	0	-0.024	-0.005	40.891	0.007	0.007	0.000	0.000	0.000	0.000
219	I	219	LEU	0	-0.014	-0.007	37.025	0.003	0.003	0.000	0.000	0.000	0.000
220	I	220	GLU	-1	-0.946	-0.959	40.508	0.129	0.129	0.000	0.000	0.000	0.000

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