FMO DATABASE

FMODB ID: 53KNZ

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2338460.426499
FMO2-HF: Nuclear repulsion	2253733.09285
FMO2-HF: Total energy	-84727.333648
FMO2-MP2: Total energy	-84968.880297

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.
-34.861	-31.882	34.191	-14.908	-22.263	-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 : -0.023 / q_NPA : -0.002

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	-0.037	-0.017	2.557	0.308	2.640	0.751	-1.037	-2.046	0.002
4	I	4	ALA	0	0.020	0.001	4.660	-0.373	-0.364	-0.001	-0.005	-0.003	0.000
5	I	5	GLY	0	-0.015	-0.005	8.315	0.293	0.293	0.000	0.000	0.000	0.000
6	I	6	VAL	0	0.039	0.021	11.809	-0.085	-0.085	0.000	0.000	0.000	0.000
7	I	7	VAL	0	-0.029	-0.013	15.490	0.074	0.074	0.000	0.000	0.000	0.000
8	I	8	TYR	0	-0.048	-0.038	18.971	-0.024	-0.024	0.000	0.000	0.000	0.000
9	I	9	LYS	1	0.836	0.911	21.750	0.132	0.132	0.000	0.000	0.000	0.000
10	I	10	ASP	-1	-0.908	-0.954	24.479	-0.064	-0.064	0.000	0.000	0.000	0.000
11	I	11	GLY	0	-0.016	-0.028	21.981	0.031	0.031	0.000	0.000	0.000	0.000
12	I	12	ILE	0	-0.050	-0.009	15.562	-0.030	-0.030	0.000	0.000	0.000	0.000
13	I	13	VAL	0	0.002	0.007	14.058	0.054	0.054	0.000	0.000	0.000	0.000
14	I	14	LEU	0	0.014	0.004	10.855	-0.092	-0.092	0.000	0.000	0.000	0.000
15	I	15	GLY	0	0.045	0.002	9.261	0.085	0.085	0.000	0.000	0.000	0.000
16	I	16	ALA	0	0.011	-0.001	4.643	-0.206	-0.168	-0.001	-0.002	-0.035	0.000
17	I	17	ASP	-1	-0.665	-0.805	2.402	-1.579	0.894	3.060	-2.742	-2.790	-0.033
18	I	18	THR	0	-0.037	-0.024	4.854	0.887	0.983	-0.001	-0.004	-0.091	0.000
19	I	19	ARG	1	0.840	0.943	4.586	-0.725	-0.600	-0.001	-0.006	-0.118	0.000
20	I	20	ALA	0	0.015	-0.004	4.340	3.564	3.844	-0.001	-0.029	-0.251	0.000
21	I	21	THR	0	-0.045	-0.034	5.248	-0.965	-0.965	0.000	0.000	0.000	0.000
22	I	22	GLU	-1	-0.906	-0.934	7.005	1.308	1.308	0.000	0.000	0.000	0.000
23	I	23	GLY	0	0.006	-0.007	9.607	-0.271	-0.271	0.000	0.000	0.000	0.000
24	I	24	MET	0	-0.013	-0.010	8.428	0.127	0.127	0.000	0.000	0.000	0.000
25	I	25	VAL	0	0.001	0.010	10.478	-0.115	-0.115	0.000	0.000	0.000	0.000
26	I	26	VAL	0	-0.011	-0.021	8.593	0.266	0.266	0.000	0.000	0.000	0.000
27	I	27	ALA	0	0.008	0.020	9.489	-0.218	-0.218	0.000	0.000	0.000	0.000
28	I	28	ASP	-1	-0.808	-0.905	8.984	1.949	1.949	0.000	0.000	0.000	0.000
29	I	29	LYS	1	0.850	0.915	8.735	-0.602	-0.602	0.000	0.000	0.000	0.000
30	I	30	ASN	0	0.029	-0.001	10.275	-0.228	-0.228	0.000	0.000	0.000	0.000
31	I	31	CYS	0	0.060	0.063	6.670	0.102	0.102	0.000	0.000	0.000	0.000
32	I	32	SER	0	0.015	0.001	7.632	-0.037	-0.037	0.000	0.000	0.000	0.000
33	I	33	LYS	1	0.778	0.863	1.863	-22.998	-26.950	12.732	-3.793	-4.988	0.043
34	I	34	ILE	0	-0.015	0.000	6.371	-0.347	-0.347	0.000	0.000	0.000	0.000
35	I	35	HIS	1	0.850	0.927	6.752	-1.894	-1.894	0.000	0.000	0.000	0.000
36	I	36	PHE	0	0.043	0.022	11.471	-0.139	-0.139	0.000	0.000	0.000	0.000
37	I	37	ILE	0	-0.037	-0.013	14.508	0.031	0.031	0.000	0.000	0.000	0.000
38	I	38	SER	0	0.022	-0.003	17.085	-0.013	-0.013	0.000	0.000	0.000	0.000
39	I	39	PRO	0	0.013	-0.004	19.667	0.005	0.005	0.000	0.000	0.000	0.000
40	I	40	ASN	0	-0.015	-0.001	21.614	0.012	0.012	0.000	0.000	0.000	0.000
41	I	41	ILE	0	-0.008	-0.007	16.631	-0.043	-0.043	0.000	0.000	0.000	0.000
42	I	42	TYR	0	0.061	0.028	13.337	0.069	0.069	0.000	0.000	0.000	0.000
43	I	43	CYS	0	-0.012	-0.009	11.226	-0.114	-0.114	0.000	0.000	0.000	0.000
44	I	44	CYS	0	-0.012	0.024	6.458	0.285	0.285	0.000	0.000	0.000	0.000
45	I	45	GLY	0	0.016	-0.006	5.815	-0.359	-0.359	0.000	0.000	0.000	0.000
46	I	46	ALA	0	-0.010	-0.009	2.561	0.327	0.823	1.179	-0.432	-1.242	0.000
47	I	47	GLY	0	0.040	0.027	3.511	-1.033	-0.990	0.012	0.115	-0.170	0.000
48	I	48	THR	0	-0.004	-0.010	6.043	1.214	1.214	0.000	0.000	0.000	0.000
49	I	49	ALA	0	0.031	0.021	6.676	-0.270	-0.270	0.000	0.000	0.000	0.000
50	I	50	ALA	0	0.072	0.038	7.627	-0.375	-0.375	0.000	0.000	0.000	0.000
51	I	51	ASP	-1	-0.767	-0.881	10.784	0.699	0.699	0.000	0.000	0.000	0.000
52	I	52	THR	0	-0.095	-0.044	6.371	-0.126	-0.126	0.000	0.000	0.000	0.000
53	I	53	ASP	-1	-0.811	-0.915	9.678	1.627	1.627	0.000	0.000	0.000	0.000
54	I	54	MET	0	-0.017	0.001	11.772	-0.173	-0.173	0.000	0.000	0.000	0.000
55	I	55	THR	0	-0.033	-0.038	12.750	-0.159	-0.159	0.000	0.000	0.000	0.000
56	I	56	THR	0	-0.009	-0.008	11.596	-0.124	-0.124	0.000	0.000	0.000	0.000
57	I	57	GLN	0	-0.025	-0.026	14.040	-0.126	-0.126	0.000	0.000	0.000	0.000
58	I	58	LEU	0	0.020	0.021	16.805	-0.075	-0.075	0.000	0.000	0.000	0.000
59	I	59	ILE	0	-0.009	-0.014	17.175	-0.064	-0.064	0.000	0.000	0.000	0.000
60	I	60	SER	0	-0.037	-0.018	17.417	-0.041	-0.041	0.000	0.000	0.000	0.000
61	I	61	SER	0	0.041	0.024	19.265	-0.045	-0.045	0.000	0.000	0.000	0.000
62	I	62	ASN	0	-0.028	-0.037	21.953	-0.054	-0.054	0.000	0.000	0.000	0.000
63	I	63	LEU	0	-0.023	-0.018	19.810	-0.039	-0.039	0.000	0.000	0.000	0.000
64	I	64	GLU	-1	-0.929	-0.938	23.418	0.262	0.262	0.000	0.000	0.000	0.000
65	I	65	LEU	0	0.022	0.004	25.179	-0.024	-0.024	0.000	0.000	0.000	0.000
66	I	66	HIS	0	-0.018	-0.002	26.365	-0.015	-0.015	0.000	0.000	0.000	0.000
67	I	67	SER	0	-0.044	-0.027	26.301	-0.015	-0.015	0.000	0.000	0.000	0.000
68	I	68	LEU	0	0.003	-0.009	28.370	-0.016	-0.016	0.000	0.000	0.000	0.000
69	I	69	SER	0	-0.030	-0.004	31.001	-0.011	-0.011	0.000	0.000	0.000	0.000
70	I	70	THR	0	-0.074	-0.052	30.721	-0.014	-0.014	0.000	0.000	0.000	0.000
71	I	71	GLY	0	0.011	0.020	33.007	-0.012	-0.012	0.000	0.000	0.000	0.000
72	I	72	ARG	1	0.824	0.900	30.955	-0.077	-0.077	0.000	0.000	0.000	0.000
73	I	73	LEU	0	0.029	0.025	25.406	0.012	0.012	0.000	0.000	0.000	0.000
74	I	74	PRO	0	0.011	0.004	23.066	-0.014	-0.014	0.000	0.000	0.000	0.000
75	I	75	ARG	1	0.957	0.985	24.280	-0.042	-0.042	0.000	0.000	0.000	0.000
76	I	76	VAL	0	0.042	0.010	18.243	0.018	0.018	0.000	0.000	0.000	0.000
77	I	77	VAL	0	-0.042	-0.019	20.268	-0.001	-0.001	0.000	0.000	0.000	0.000
78	I	78	THR	0	-0.001	-0.003	22.524	-0.008	-0.008	0.000	0.000	0.000	0.000
79	I	79	ALA	0	0.067	0.041	18.022	0.013	0.013	0.000	0.000	0.000	0.000
80	I	80	ASN	0	0.041	0.013	17.168	0.026	0.026	0.000	0.000	0.000	0.000
81	I	81	ARG	1	0.854	0.924	18.752	-0.023	-0.023	0.000	0.000	0.000	0.000
82	I	82	MET	0	-0.001	0.001	20.417	0.008	0.008	0.000	0.000	0.000	0.000
83	I	83	LEU	0	0.046	0.025	14.151	0.017	0.017	0.000	0.000	0.000	0.000
84	I	84	LYS	1	0.882	0.943	17.260	0.071	0.071	0.000	0.000	0.000	0.000
85	I	85	GLN	0	-0.007	-0.004	18.383	-0.023	-0.023	0.000	0.000	0.000	0.000
86	I	86	MET	0	-0.005	0.013	16.678	-0.009	-0.009	0.000	0.000	0.000	0.000
87	I	87	LEU	0	-0.004	-0.003	13.357	0.005	0.005	0.000	0.000	0.000	0.000
88	I	88	PHE	0	0.032	0.021	17.547	-0.008	-0.008	0.000	0.000	0.000	0.000
89	I	89	ARG	1	0.866	0.943	20.516	-0.202	-0.202	0.000	0.000	0.000	0.000
90	I	90	TYR	0	-0.004	-0.011	18.832	0.006	0.006	0.000	0.000	0.000	0.000
91	I	91	GLN	0	-0.016	0.001	19.693	0.002	0.002	0.000	0.000	0.000	0.000
92	I	92	GLY	0	0.030	0.015	15.967	-0.027	-0.027	0.000	0.000	0.000	0.000
93	I	93	TYR	0	-0.076	-0.041	15.351	0.040	0.040	0.000	0.000	0.000	0.000
94	I	94	ILE	0	-0.006	0.016	13.605	0.058	0.058	0.000	0.000	0.000	0.000
95	I	95	GLY	0	0.026	0.010	11.372	-0.086	-0.086	0.000	0.000	0.000	0.000
96	I	96	ALA	0	-0.042	-0.032	8.845	0.232	0.232	0.000	0.000	0.000	0.000
97	I	97	ALA	0	-0.009	-0.008	6.827	-0.270	-0.270	0.000	0.000	0.000	0.000
98	I	98	LEU	0	-0.029	-0.025	6.691	0.246	0.246	0.000	0.000	0.000	0.000
99	I	99	VAL	0	0.018	0.013	7.598	-0.220	-0.220	0.000	0.000	0.000	0.000
100	I	100	LEU	0	-0.021	0.000	9.656	0.154	0.154	0.000	0.000	0.000	0.000
101	I	101	GLY	0	0.040	0.007	13.060	-0.093	-0.093	0.000	0.000	0.000	0.000
102	I	102	GLY	0	0.027	0.008	15.477	0.069	0.069	0.000	0.000	0.000	0.000
103	I	103	VAL	0	-0.017	0.001	18.872	-0.042	-0.042	0.000	0.000	0.000	0.000
104	I	104	ASP	-1	-0.796	-0.872	22.566	0.061	0.061	0.000	0.000	0.000	0.000
105	I	105	VAL	0	-0.030	-0.034	25.419	-0.009	-0.009	0.000	0.000	0.000	0.000
106	I	106	THR	0	-0.020	-0.016	26.983	-0.004	-0.004	0.000	0.000	0.000	0.000
107	I	107	GLY	0	0.046	0.034	26.072	-0.014	-0.014	0.000	0.000	0.000	0.000
108	I	108	PRO	0	0.021	0.017	21.019	0.021	0.021	0.000	0.000	0.000	0.000
109	I	109	HIS	0	-0.014	-0.004	20.243	-0.037	-0.037	0.000	0.000	0.000	0.000
110	I	110	LEU	0	0.026	0.013	13.062	0.042	0.042	0.000	0.000	0.000	0.000
111	I	111	TYR	0	-0.007	-0.030	14.791	-0.015	-0.015	0.000	0.000	0.000	0.000
112	I	112	SER	0	0.035	0.017	11.628	0.018	0.018	0.000	0.000	0.000	0.000
113	I	113	ILE	0	-0.048	-0.036	11.341	0.051	0.051	0.000	0.000	0.000	0.000
114	I	114	TYR	0	0.012	-0.005	11.041	0.000	0.000	0.000	0.000	0.000	0.000
115	I	115	PRO	0	0.026	0.014	11.035	0.030	0.030	0.000	0.000	0.000	0.000
116	I	116	HIS	0	0.023	0.010	13.594	0.050	0.050	0.000	0.000	0.000	0.000
117	I	117	GLY	0	0.005	0.006	16.181	0.000	0.000	0.000	0.000	0.000	0.000
118	I	118	SER	0	-0.014	-0.007	16.640	0.007	0.007	0.000	0.000	0.000	0.000
119	I	119	THR	0	-0.019	-0.027	15.815	0.033	0.033	0.000	0.000	0.000	0.000
120	I	120	ASP	-1	-0.789	-0.845	15.126	-0.430	-0.430	0.000	0.000	0.000	0.000
121	I	121	LYS	1	0.822	0.909	16.655	0.138	0.138	0.000	0.000	0.000	0.000
122	I	122	LEU	0	0.020	0.015	15.542	0.002	0.002	0.000	0.000	0.000	0.000
123	I	123	PRO	0	-0.007	0.002	17.349	0.019	0.019	0.000	0.000	0.000	0.000
124	I	124	TYR	0	-0.031	-0.047	14.561	0.040	0.040	0.000	0.000	0.000	0.000
125	I	125	VAL	0	-0.021	0.002	10.821	0.000	0.000	0.000	0.000	0.000	0.000
126	I	126	THR	0	-0.008	-0.030	7.734	0.037	0.037	0.000	0.000	0.000	0.000
127	I	127	MET	0	-0.023	-0.002	5.493	0.254	0.254	0.000	0.000	0.000	0.000
128	I	128	GLY	0	0.019	0.006	2.892	-1.300	-0.716	0.129	-0.287	-0.425	0.000
129	I	129	SER	0	-0.044	-0.035	1.991	-1.402	-2.973	7.086	-2.643	-2.873	-0.018
130	I	130	GLY	0	0.041	0.020	3.566	2.165	2.514	0.000	-0.101	-0.247	0.000
131	I	131	SER	0	-0.060	-0.031	5.452	1.587	1.587	0.000	0.000	0.000	0.000
132	I	132	LEU	0	0.052	0.025	7.376	0.667	0.667	0.000	0.000	0.000	0.000
133	I	133	ALA	0	0.023	0.023	8.783	0.370	0.370	0.000	0.000	0.000	0.000
134	I	134	ALA	0	-0.002	-0.006	8.619	0.373	0.373	0.000	0.000	0.000	0.000
135	I	135	MET	0	-0.004	-0.004	10.533	0.356	0.356	0.000	0.000	0.000	0.000
136	I	136	ALA	0	-0.003	0.003	12.661	0.203	0.203	0.000	0.000	0.000	0.000
137	I	137	VAL	0	0.005	0.002	13.890	0.144	0.144	0.000	0.000	0.000	0.000
138	I	138	PHE	0	-0.043	-0.034	11.638	0.101	0.101	0.000	0.000	0.000	0.000
139	I	139	GLU	-1	-0.863	-0.923	16.163	-0.565	-0.565	0.000	0.000	0.000	0.000
140	I	140	ASP	-1	-0.971	-0.970	18.492	-0.528	-0.528	0.000	0.000	0.000	0.000
141	I	141	LYS	1	0.812	0.900	18.829	0.660	0.660	0.000	0.000	0.000	0.000
142	I	142	PHE	0	-0.012	-0.008	18.191	0.053	0.053	0.000	0.000	0.000	0.000
143	I	143	ARG	1	0.812	0.889	20.181	0.264	0.264	0.000	0.000	0.000	0.000
144	I	144	PRO	0	0.013	0.006	22.637	-0.003	-0.003	0.000	0.000	0.000	0.000
145	I	145	ASP	-1	-0.905	-0.965	24.569	-0.174	-0.174	0.000	0.000	0.000	0.000
146	I	146	MET	0	-0.064	-0.002	19.080	0.003	0.003	0.000	0.000	0.000	0.000
147	I	147	GLU	-1	-0.760	-0.878	24.191	-0.101	-0.101	0.000	0.000	0.000	0.000
148	I	148	GLU	-1	-0.759	-0.856	21.362	-0.058	-0.058	0.000	0.000	0.000	0.000
149	I	149	GLU	-1	-0.815	-0.904	20.664	-0.108	-0.108	0.000	0.000	0.000	0.000
150	I	150	GLU	-1	-0.814	-0.877	20.864	-0.270	-0.270	0.000	0.000	0.000	0.000
151	I	151	ALA	0	0.057	0.023	18.364	-0.050	-0.050	0.000	0.000	0.000	0.000
152	I	152	LYS	1	0.781	0.863	16.446	0.011	0.011	0.000	0.000	0.000	0.000
153	I	153	ASN	0	-0.043	0.004	16.062	-0.018	-0.018	0.000	0.000	0.000	0.000
154	I	154	LEU	0	0.026	0.022	16.042	-0.073	-0.073	0.000	0.000	0.000	0.000
155	I	155	VAL	0	0.014	0.005	11.235	-0.138	-0.138	0.000	0.000	0.000	0.000
156	I	156	SER	0	-0.049	-0.046	11.700	-0.162	-0.162	0.000	0.000	0.000	0.000
157	I	157	GLU	-1	-0.807	-0.900	12.386	-0.715	-0.715	0.000	0.000	0.000	0.000
158	I	158	ALA	0	0.014	0.026	11.239	-0.172	-0.172	0.000	0.000	0.000	0.000
159	I	159	ILE	0	-0.050	-0.035	6.382	-0.470	-0.470	0.000	0.000	0.000	0.000
160	I	160	ALA	0	-0.024	-0.011	8.045	-0.392	-0.392	0.000	0.000	0.000	0.000
161	I	161	ALA	0	0.014	0.008	10.275	-0.082	-0.082	0.000	0.000	0.000	0.000
162	I	162	GLY	0	0.039	0.024	6.608	-0.108	-0.108	0.000	0.000	0.000	0.000
163	I	163	ILE	0	-0.082	-0.055	6.208	-0.421	-0.421	0.000	0.000	0.000	0.000
164	I	164	PHE	0	-0.065	-0.029	7.122	0.328	0.328	0.000	0.000	0.000	0.000
165	I	165	ASN	0	-0.066	-0.032	8.062	0.483	0.483	0.000	0.000	0.000	0.000
166	I	166	ASP	-1	-0.743	-0.818	2.300	-17.489	-16.254	2.313	-1.721	-1.828	-0.022
167	I	167	LEU	0	-0.006	-0.003	5.011	0.056	0.095	-0.001	-0.002	-0.036	0.000
168	I	168	GLY	0	0.005	0.009	2.717	0.849	0.888	0.743	-0.110	-0.672	0.002
169	I	169	SER	0	-0.033	-0.019	2.153	0.839	1.750	6.066	-2.746	-4.231	-0.020
170	I	170	GLY	0	-0.019	-0.039	2.984	1.543	0.996	0.126	0.637	-0.217	0.000
171	I	171	SER	0	-0.086	-0.037	6.526	0.417	0.417	0.000	0.000	0.000	0.000
172	I	172	ASN	0	0.027	0.012	9.287	-0.422	-0.422	0.000	0.000	0.000	0.000
173	I	173	ILE	0	0.032	0.022	8.442	-0.003	-0.003	0.000	0.000	0.000	0.000
174	I	174	ASP	-1	-0.776	-0.866	8.525	1.129	1.129	0.000	0.000	0.000	0.000
175	I	175	LEU	0	-0.016	-0.023	9.854	-0.187	-0.187	0.000	0.000	0.000	0.000
176	I	176	CYS	0	-0.093	-0.034	12.254	0.102	0.102	0.000	0.000	0.000	0.000
177	I	177	VAL	0	0.008	0.024	14.237	-0.069	-0.069	0.000	0.000	0.000	0.000
178	I	178	ILE	0	0.010	0.003	16.260	0.050	0.050	0.000	0.000	0.000	0.000
179	I	179	SER	0	0.049	0.017	19.697	-0.032	-0.032	0.000	0.000	0.000	0.000
180	I	180	LYS	1	0.871	0.914	23.237	0.068	0.068	0.000	0.000	0.000	0.000
181	I	181	ASN	0	-0.088	-0.037	26.255	0.004	0.004	0.000	0.000	0.000	0.000
182	I	182	LYS	1	0.800	0.889	22.624	-0.004	-0.004	0.000	0.000	0.000	0.000
183	I	183	LEU	0	-0.003	0.003	18.356	-0.002	-0.002	0.000	0.000	0.000	0.000
184	I	184	ASP	-1	-0.813	-0.892	19.102	0.068	0.068	0.000	0.000	0.000	0.000
185	I	185	PHE	0	0.030	0.001	12.985	-0.023	-0.023	0.000	0.000	0.000	0.000
186	I	186	LEU	0	-0.022	-0.010	15.594	0.038	0.038	0.000	0.000	0.000	0.000
187	I	187	ARG	1	0.786	0.894	9.525	-1.264	-1.264	0.000	0.000	0.000	0.000
188	I	188	PRO	0	-0.044	-0.032	12.580	0.029	0.029	0.000	0.000	0.000	0.000
189	I	189	TYR	0	0.043	0.015	13.193	-0.035	-0.035	0.000	0.000	0.000	0.000
190	I	190	THR	0	-0.013	-0.024	13.892	-0.053	-0.053	0.000	0.000	0.000	0.000
191	I	191	VAL	0	-0.006	0.006	13.282	0.009	0.009	0.000	0.000	0.000	0.000
192	I	192	PRO	0	0.021	0.025	11.777	0.020	0.020	0.000	0.000	0.000	0.000
193	I	193	ASN	0	-0.031	-0.009	10.458	-0.045	-0.045	0.000	0.000	0.000	0.000
194	I	194	LYS	1	0.915	0.933	13.909	0.056	0.056	0.000	0.000	0.000	0.000
195	I	195	LYS	1	0.877	0.952	16.669	-0.216	-0.216	0.000	0.000	0.000	0.000
196	I	196	GLY	0	0.080	0.042	18.271	-0.011	-0.011	0.000	0.000	0.000	0.000
197	I	197	THR	0	0.046	0.013	21.650	0.037	0.037	0.000	0.000	0.000	0.000
198	I	198	ARG	1	0.894	0.943	24.730	-0.201	-0.201	0.000	0.000	0.000	0.000
199	I	199	LEU	0	0.072	0.035	26.292	-0.001	-0.001	0.000	0.000	0.000	0.000
200	I	200	GLY	0	0.038	0.035	29.077	-0.009	-0.009	0.000	0.000	0.000	0.000
201	I	201	ARG	1	0.924	0.943	30.047	-0.084	-0.084	0.000	0.000	0.000	0.000
202	I	202	TYR	0	0.032	0.016	27.984	0.001	0.001	0.000	0.000	0.000	0.000
203	I	203	ARG	1	0.833	0.915	31.287	-0.133	-0.133	0.000	0.000	0.000	0.000
204	I	204	CYS	0	0.025	0.016	32.504	-0.012	-0.012	0.000	0.000	0.000	0.000
205	I	205	GLU	-1	-0.792	-0.897	34.632	0.142	0.142	0.000	0.000	0.000	0.000
206	I	206	LYS	1	0.949	0.965	37.844	-0.139	-0.139	0.000	0.000	0.000	0.000
207	I	207	GLY	0	0.056	0.026	39.326	-0.008	-0.008	0.000	0.000	0.000	0.000
208	I	208	THR	0	-0.057	-0.014	36.445	-0.006	-0.006	0.000	0.000	0.000	0.000
209	I	209	THR	0	-0.046	-0.028	35.267	0.006	0.006	0.000	0.000	0.000	0.000
210	I	210	ALA	0	0.018	0.020	38.150	-0.001	-0.001	0.000	0.000	0.000	0.000
211	I	211	VAL	0	0.012	-0.001	38.849	0.009	0.009	0.000	0.000	0.000	0.000
212	I	212	LEU	0	0.021	0.013	40.712	-0.007	-0.007	0.000	0.000	0.000	0.000
213	I	213	THR	0	-0.052	-0.037	41.594	-0.005	-0.005	0.000	0.000	0.000	0.000
214	I	214	GLU	-1	-0.876	-0.928	40.817	0.176	0.176	0.000	0.000	0.000	0.000
215	I	215	LYS	1	0.838	0.902	41.608	-0.165	-0.165	0.000	0.000	0.000	0.000
216	I	216	ILE	0	0.052	0.030	41.298	0.007	0.007	0.000	0.000	0.000	0.000
217	I	217	THR	0	-0.021	-0.013	40.598	-0.010	-0.010	0.000	0.000	0.000	0.000
218	I	218	PRO	0	-0.005	0.006	41.403	0.008	0.008	0.000	0.000	0.000	0.000
219	I	219	LEU	0	-0.021	-0.007	37.767	0.006	0.006	0.000	0.000	0.000	0.000
220	I	220	GLU	-1	-0.934	-0.952	40.971	0.143	0.143	0.000	0.000	0.000	0.000

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