FMO DATABASE

FMODB ID: Z6R2N

Calculation Name: 3FS3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FS3

Chain ID: A

ChEMBL ID:

UniProt ID: Q8I608

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2296853.607921
FMO2-HF: Nuclear repulsion	2214011.413293
FMO2-HF: Total energy	-82842.194627
FMO2-MP2: Total energy	-83088.945737

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:33:THR)

Summations of interaction energy for fragment #1(A:33: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.
-13.595	-8.429	1.277	-2.388	-4.055	0.008

Interaction energy analysis for fragmet #1(A:33:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.025

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	35	LEU	0	-0.036	-0.008	2.268	-2.377	1.126	1.187	-1.695	-2.995	0.002
4	A	36	THR	0	0.074	0.028	4.794	0.023	0.066	-0.001	-0.010	-0.032	0.000
5	A	37	GLU	-1	-0.840	-0.957	7.003	3.417	3.417	0.000	0.000	0.000	0.000
6	A	38	GLU	-1	-0.927	-0.954	8.793	1.364	1.364	0.000	0.000	0.000	0.000
7	A	39	GLN	0	0.037	0.013	6.691	0.232	0.232	0.000	0.000	0.000	0.000
8	A	40	LYS	1	0.834	0.934	3.186	-8.553	-7.172	0.087	-0.647	-0.821	0.006
9	A	41	GLU	-1	-0.904	-0.955	6.006	1.460	1.460	0.000	0.000	0.000	0.000
10	A	42	THR	0	-0.027	-0.008	9.134	-0.416	-0.416	0.000	0.000	0.000	0.000
11	A	43	LEU	0	-0.009	-0.005	3.736	-0.545	-0.306	0.004	-0.036	-0.207	0.000
12	A	44	LYS	1	0.926	0.959	5.405	-5.172	-5.172	0.000	0.000	0.000	0.000
13	A	45	LYS	1	0.983	0.998	9.143	-1.340	-1.340	0.000	0.000	0.000	0.000
14	A	46	LEU	0	0.034	0.021	10.165	-0.203	-0.203	0.000	0.000	0.000	0.000
15	A	47	LYS	1	0.900	0.962	8.590	-0.989	-0.989	0.000	0.000	0.000	0.000
16	A	48	LEU	0	0.010	0.018	11.535	-0.162	-0.162	0.000	0.000	0.000	0.000
17	A	49	TYR	0	0.060	0.005	14.445	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	50	GLN	0	-0.021	0.001	13.903	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	51	LYS	1	0.857	0.929	15.491	-0.391	-0.391	0.000	0.000	0.000	0.000
20	A	52	GLU	-1	-0.868	-0.945	17.004	0.345	0.345	0.000	0.000	0.000	0.000
21	A	53	TYR	0	-0.064	-0.019	18.923	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	54	TYR	0	0.008	-0.011	15.641	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	55	ASP	-1	-0.910	-0.932	20.883	0.262	0.262	0.000	0.000	0.000	0.000
24	A	56	TYR	0	-0.042	-0.031	23.258	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	57	GLU	-1	-0.893	-0.955	22.855	0.094	0.094	0.000	0.000	0.000	0.000
26	A	58	SER	0	-0.003	-0.006	24.051	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	59	LYS	1	0.906	0.948	26.419	-0.204	-0.204	0.000	0.000	0.000	0.000
28	A	60	PHE	0	0.029	0.026	28.555	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	61	GLU	-1	-0.917	-0.969	28.180	0.045	0.045	0.000	0.000	0.000	0.000
30	A	62	TYR	0	-0.024	-0.009	30.432	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	63	GLU	-1	-0.928	-0.977	32.625	0.095	0.095	0.000	0.000	0.000	0.000
32	A	64	LEU	0	-0.042	-0.006	32.712	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	65	PHE	0	-0.031	-0.024	31.197	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	66	LEU	0	-0.002	0.002	36.208	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	67	LEU	0	-0.021	-0.001	38.362	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	68	ARG	1	0.972	0.962	35.463	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	69	GLN	0	0.022	0.028	39.639	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	70	LYS	1	0.988	0.998	42.244	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	71	TYR	0	-0.028	-0.036	43.696	0.000	0.000	0.000	0.000	0.000	0.000
40	A	72	HIS	0	-0.005	0.025	44.103	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	73	ASP	-1	-0.898	-0.960	46.017	0.023	0.023	0.000	0.000	0.000	0.000
42	A	74	LEU	0	-0.114	-0.051	48.152	0.000	0.000	0.000	0.000	0.000	0.000
43	A	75	TYR	0	-0.016	-0.020	45.764	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	76	GLY	0	0.044	0.038	50.496	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	77	PRO	0	0.048	0.014	52.148	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	78	ILE	0	-0.069	-0.041	53.280	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	79	TYR	0	0.001	0.001	48.787	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	80	ASP	-1	-0.883	-0.946	55.347	0.007	0.007	0.000	0.000	0.000	0.000
49	A	81	LYS	1	0.909	0.959	57.803	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	82	ARG	1	0.902	0.957	53.742	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	83	ARG	1	0.978	1.000	58.028	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	84	GLU	-1	-0.963	-0.977	60.488	0.004	0.004	0.000	0.000	0.000	0.000
53	A	85	ALA	0	0.010	0.006	63.372	0.000	0.000	0.000	0.000	0.000	0.000
54	A	86	LEU	0	-0.035	-0.013	60.452	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	87	VAL	0	-0.043	-0.042	62.525	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	88	GLY	0	0.002	0.025	65.480	0.000	0.000	0.000	0.000	0.000	0.000
57	A	89	ASN	0	-0.056	-0.051	66.839	0.000	0.000	0.000	0.000	0.000	0.000
58	A	90	GLY	0	0.032	0.009	69.555	0.000	0.000	0.000	0.000	0.000	0.000
59	A	91	GLU	-1	-0.937	-0.952	68.074	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	92	ALA	0	-0.018	-0.003	69.287	0.000	0.000	0.000	0.000	0.000	0.000
61	A	93	LYS	1	0.891	0.934	68.940	0.009	0.009	0.000	0.000	0.000	0.000
62	A	94	ILE	0	0.009	-0.005	67.795	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	95	GLY	0	0.067	0.044	64.307	0.001	0.001	0.000	0.000	0.000	0.000
64	A	96	THR	0	-0.061	-0.043	62.018	0.000	0.000	0.000	0.000	0.000	0.000
65	A	97	PRO	0	-0.031	0.003	65.079	0.000	0.000	0.000	0.000	0.000	0.000
66	A	98	ASN	0	-0.062	-0.031	67.687	0.000	0.000	0.000	0.000	0.000	0.000
67	A	99	LEU	0	-0.073	-0.039	63.892	0.001	0.001	0.000	0.000	0.000	0.000
68	A	100	PRO	0	0.035	0.008	65.563	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	101	GLU	-1	-0.843	-0.924	64.169	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	102	PHE	0	-0.010	0.012	58.086	0.000	0.000	0.000	0.000	0.000	0.000
71	A	103	TRP	0	0.022	-0.017	54.693	0.000	0.000	0.000	0.000	0.000	0.000
72	A	104	LEU	0	0.027	0.038	57.857	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	105	ARG	1	0.930	0.949	58.879	0.008	0.008	0.000	0.000	0.000	0.000
74	A	106	ALA	0	-0.026	-0.003	56.054	0.000	0.000	0.000	0.000	0.000	0.000
75	A	107	LEU	0	-0.030	-0.033	53.139	0.000	0.000	0.000	0.000	0.000	0.000
76	A	108	ARG	1	0.877	0.936	54.597	0.020	0.020	0.000	0.000	0.000	0.000
77	A	109	ASN	0	-0.086	-0.044	56.327	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	110	ASN	0	-0.023	-0.004	48.761	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	111	ASN	0	-0.003	-0.016	49.831	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	112	THR	0	0.045	0.026	45.596	0.000	0.000	0.000	0.000	0.000	0.000
81	A	113	VAL	0	-0.005	-0.017	48.686	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	114	SER	0	-0.025	-0.009	50.840	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	115	HIS	0	-0.014	-0.010	49.072	0.000	0.000	0.000	0.000	0.000	0.000
84	A	116	VAL	0	-0.016	0.008	49.147	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	117	ILE	0	-0.068	-0.026	52.459	0.001	0.001	0.000	0.000	0.000	0.000
86	A	118	GLU	-1	-0.887	-0.953	55.899	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	119	ASP	-1	-0.886	-0.949	58.813	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	120	HIS	0	-0.090	-0.063	58.852	0.002	0.002	0.000	0.000	0.000	0.000
89	A	121	ASP	-1	-0.706	-0.813	57.366	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	122	GLU	-1	-0.847	-0.927	60.420	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	123	GLU	-1	-0.956	-0.974	62.516	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	124	ILE	0	-0.009	-0.017	60.509	0.001	0.001	0.000	0.000	0.000	0.000
93	A	125	LEU	0	0.010	-0.012	56.912	0.001	0.001	0.000	0.000	0.000	0.000
94	A	126	VAL	0	-0.007	0.020	60.863	0.001	0.001	0.000	0.000	0.000	0.000
95	A	127	TYR	0	-0.054	-0.033	63.383	0.002	0.002	0.000	0.000	0.000	0.000
96	A	128	LEU	0	-0.050	-0.012	56.334	0.001	0.001	0.000	0.000	0.000	0.000
97	A	129	ASN	0	0.060	0.008	60.332	0.001	0.001	0.000	0.000	0.000	0.000
98	A	130	ASP	-1	-0.891	-0.978	56.566	0.000	0.000	0.000	0.000	0.000	0.000
99	A	131	ILE	0	-0.002	0.033	51.492	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	132	ARG	1	0.842	0.936	51.415	0.001	0.001	0.000	0.000	0.000	0.000
101	A	133	CYS	0	0.026	0.006	45.119	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	134	ASP	-1	-0.902	-0.927	46.421	0.004	0.004	0.000	0.000	0.000	0.000
103	A	135	TYR	0	0.027	0.014	39.755	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	136	ILE	0	-0.006	0.004	39.598	0.001	0.001	0.000	0.000	0.000	0.000
105	A	137	LYS	1	0.901	0.951	41.689	0.001	0.001	0.000	0.000	0.000	0.000
106	A	145	GLY	0	0.004	-0.001	36.901	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	146	PHE	0	-0.023	-0.022	38.304	0.006	0.006	0.000	0.000	0.000	0.000
108	A	147	ILE	0	-0.012	0.000	41.816	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	148	LEU	0	-0.014	0.001	45.197	0.003	0.003	0.000	0.000	0.000	0.000
110	A	149	SER	0	-0.003	-0.016	47.905	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	150	PHE	0	0.009	0.004	49.892	0.002	0.002	0.000	0.000	0.000	0.000
112	A	151	TYR	0	0.001	-0.011	53.899	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	152	PHE	0	0.026	0.012	56.443	0.000	0.000	0.000	0.000	0.000	0.000
114	A	153	ALA	0	0.006	0.023	60.913	0.001	0.001	0.000	0.000	0.000	0.000
115	A	154	THR	0	0.015	-0.017	64.542	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	155	ASN	0	0.017	0.027	62.796	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	156	PRO	0	-0.037	-0.022	66.840	0.000	0.000	0.000	0.000	0.000	0.000
118	A	157	PHE	0	-0.007	-0.009	63.243	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	158	PHE	0	0.025	0.008	59.316	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	159	SER	0	-0.010	0.004	62.785	0.001	0.001	0.000	0.000	0.000	0.000
121	A	160	ASN	0	0.017	0.034	57.157	0.001	0.001	0.000	0.000	0.000	0.000
122	A	161	SER	0	0.043	0.022	60.078	0.000	0.000	0.000	0.000	0.000	0.000
123	A	162	VAL	0	-0.009	-0.022	54.141	0.001	0.001	0.000	0.000	0.000	0.000
124	A	163	LEU	0	-0.008	0.002	53.703	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	164	THR	0	-0.013	-0.022	49.292	0.000	0.000	0.000	0.000	0.000	0.000
126	A	165	LYS	1	0.886	0.938	44.244	0.037	0.037	0.000	0.000	0.000	0.000
127	A	166	THR	0	-0.025	-0.022	41.961	0.004	0.004	0.000	0.000	0.000	0.000
128	A	167	TYR	0	-0.003	-0.040	39.524	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	168	HIS	0	-0.038	-0.029	36.949	0.006	0.006	0.000	0.000	0.000	0.000
130	A	169	MET	0	-0.015	-0.024	33.943	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	170	LYS	1	0.963	0.998	26.916	0.073	0.073	0.000	0.000	0.000	0.000
132	A	179	VAL	0	-0.004	-0.010	28.765	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	180	LEU	0	0.023	-0.004	31.277	0.007	0.007	0.000	0.000	0.000	0.000
134	A	181	LEU	0	-0.108	-0.030	31.105	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	182	HIS	0	-0.009	-0.004	34.274	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	183	THR	0	0.027	0.006	37.906	0.005	0.005	0.000	0.000	0.000	0.000
137	A	184	GLU	-1	-0.891	-0.931	41.526	-0.036	-0.036	0.000	0.000	0.000	0.000
138	A	185	ALA	0	0.008	0.023	44.762	0.003	0.003	0.000	0.000	0.000	0.000
139	A	186	THR	0	-0.081	0.010	48.198	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	187	VAL	0	0.034	0.015	51.583	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	188	ILE	0	-0.017	-0.015	53.803	0.002	0.002	0.000	0.000	0.000	0.000
142	A	189	ASP	-1	-0.924	-0.968	56.781	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	190	TRP	0	-0.032	-0.033	57.246	0.002	0.002	0.000	0.000	0.000	0.000
144	A	191	TYR	0	-0.021	-0.010	62.055	0.000	0.000	0.000	0.000	0.000	0.000
145	A	192	ASP	-1	-0.854	-0.947	65.605	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	193	ASN	0	-0.087	-0.047	67.073	0.000	0.000	0.000	0.000	0.000	0.000
147	A	194	LYS	1	0.882	0.948	64.725	0.021	0.021	0.000	0.000	0.000	0.000
148	A	195	ASN	0	0.032	0.024	58.466	0.000	0.000	0.000	0.000	0.000	0.000
149	A	196	ILE	0	0.043	0.035	58.780	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	197	LEU	0	-0.034	0.000	54.672	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	198	LYS	1	0.876	0.930	55.784	0.037	0.037	0.000	0.000	0.000	0.000
152	A	199	LYS	1	0.965	0.996	60.680	0.031	0.031	0.000	0.000	0.000	0.000
153	A	222	ARG	1	0.921	0.971	56.986	0.030	0.030	0.000	0.000	0.000	0.000
154	A	223	ASP	-1	-0.890	-0.939	53.262	-0.043	-0.043	0.000	0.000	0.000	0.000
155	A	224	SER	0	-0.057	-0.076	54.195	0.002	0.002	0.000	0.000	0.000	0.000
156	A	225	PHE	0	0.109	0.052	51.355	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	226	PHE	0	-0.025	-0.040	52.447	0.000	0.000	0.000	0.000	0.000	0.000
158	A	227	HIS	0	-0.071	-0.031	50.437	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	228	PHE	0	0.030	0.025	46.217	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	229	PHE	0	-0.057	-0.021	48.000	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	230	THR	0	-0.012	-0.010	46.436	0.000	0.000	0.000	0.000	0.000	0.000
162	A	231	SER	0	-0.037	-0.022	44.626	0.000	0.000	0.000	0.000	0.000	0.000
163	A	232	HIS	0	0.024	0.019	40.852	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	233	LYS	1	0.929	0.950	37.778	0.070	0.070	0.000	0.000	0.000	0.000
165	A	234	VAL	0	0.080	0.052	33.322	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	247	GLU	-1	-0.976	-0.996	39.223	-0.109	-0.109	0.000	0.000	0.000	0.000
167	A	248	VAL	0	0.024	-0.005	33.709	0.004	0.004	0.000	0.000	0.000	0.000
168	A	249	ALA	0	0.063	0.035	37.137	0.003	0.003	0.000	0.000	0.000	0.000
169	A	250	GLN	0	-0.012	0.002	38.231	0.002	0.002	0.000	0.000	0.000	0.000
170	A	251	LEU	0	0.009	-0.011	38.338	0.005	0.005	0.000	0.000	0.000	0.000
171	A	252	GLU	-1	-0.956	-0.952	33.995	-0.109	-0.109	0.000	0.000	0.000	0.000
172	A	253	MET	0	0.037	0.018	37.573	0.006	0.006	0.000	0.000	0.000	0.000
173	A	254	ILE	0	-0.010	-0.013	40.516	0.005	0.005	0.000	0.000	0.000	0.000
174	A	255	ILE	0	-0.051	-0.029	37.257	0.005	0.005	0.000	0.000	0.000	0.000
175	A	256	GLU	-1	-0.921	-0.973	36.306	-0.077	-0.077	0.000	0.000	0.000	0.000
176	A	257	GLY	0	0.050	0.030	39.328	0.005	0.005	0.000	0.000	0.000	0.000
177	A	258	ASP	-1	-0.866	-0.904	42.679	-0.037	-0.037	0.000	0.000	0.000	0.000
178	A	259	TYR	0	0.031	-0.014	37.023	0.006	0.006	0.000	0.000	0.000	0.000
179	A	260	GLU	-1	-0.923	-0.951	41.191	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	261	VAL	0	0.015	0.012	42.216	0.006	0.006	0.000	0.000	0.000	0.000
181	A	262	ALA	0	-0.023	-0.014	43.016	0.004	0.004	0.000	0.000	0.000	0.000
182	A	263	LEU	0	-0.011	-0.006	38.894	0.005	0.005	0.000	0.000	0.000	0.000
183	A	264	THR	0	-0.004	0.006	42.828	0.005	0.005	0.000	0.000	0.000	0.000
184	A	265	ILE	0	0.007	-0.006	45.704	0.004	0.004	0.000	0.000	0.000	0.000
185	A	266	LYS	1	0.925	0.958	40.549	0.009	0.009	0.000	0.000	0.000	0.000
186	A	267	GLU	-1	-0.969	-0.995	40.334	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	268	ARG	1	0.907	0.959	45.020	0.007	0.007	0.000	0.000	0.000	0.000
188	A	269	ILE	0	-0.008	0.003	47.946	0.002	0.002	0.000	0.000	0.000	0.000
189	A	270	ILE	0	0.006	0.009	48.558	0.002	0.002	0.000	0.000	0.000	0.000
190	A	271	PRO	0	-0.033	0.002	46.973	0.002	0.002	0.000	0.000	0.000	0.000
191	A	272	TYR	0	-0.006	-0.009	47.060	0.001	0.001	0.000	0.000	0.000	0.000
192	A	273	ALA	0	-0.003	0.025	52.655	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	274	VAL	0	0.041	-0.002	55.160	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	275	ASP	-1	-0.844	-0.917	54.980	0.004	0.004	0.000	0.000	0.000	0.000
195	A	276	TYR	0	-0.022	-0.005	49.860	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	277	TYR	0	-0.035	0.008	56.124	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	278	LEU	0	-0.053	-0.047	59.588	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	279	GLY	0	0.017	0.020	57.874	0.000	0.000	0.000	0.000	0.000	0.000
199	A	280	ILE	0	-0.097	-0.038	56.934	0.000	0.000	0.000	0.000	0.000	0.000
200	A	281	ILE	0	-0.048	-0.017	51.278	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:THR)