FMO DATABASE

FMODB ID: YV1R2

Calculation Name: 1KUT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KUT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0X0

Base Structure: X-ray

Registration Date: 2023-09-23

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2585264.620208
FMO2-HF: Nuclear repulsion	2500140.5147
FMO2-HF: Total energy	-85124.105508
FMO2-MP2: Total energy	-85373.637481

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:7:THR)

Summations of interaction energy for fragment #1(A:7: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.
-42.816	-61.385	58.255	-23.524	-16.161	-0.09

Interaction energy analysis for fragmet #1(A:7:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.012

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	9	ILE	0	-0.023	0.009	3.905	0.774	3.211	-0.012	-1.306	-1.119	0.003
4	A	10	VAL	0	0.031	0.017	6.408	-0.547	-0.547	0.000	0.000	0.000	0.000
5	A	11	LYS	1	0.910	0.946	10.022	0.167	0.167	0.000	0.000	0.000	0.000
6	A	12	VAL	0	0.020	0.013	13.233	-0.063	-0.063	0.000	0.000	0.000	0.000
7	A	13	THR	0	-0.040	-0.032	16.812	0.000	0.000	0.000	0.000	0.000	0.000
8	A	14	GLY	0	0.011	0.020	19.321	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	15	ASP	-1	-0.921	-0.962	21.551	-0.096	-0.096	0.000	0.000	0.000	0.000
10	A	16	TYR	0	-0.025	-0.014	19.519	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	17	ALA	0	-0.018	-0.013	14.663	0.029	0.029	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.002	0.007	13.802	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.002	-0.006	7.413	0.131	0.131	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.889	-0.944	7.112	-1.551	-1.551	0.000	0.000	0.000	0.000
15	A	21	PHE	0	0.027	-0.005	4.984	-0.427	-0.427	0.000	0.000	0.000	0.000
16	A	22	LYS	1	0.858	0.910	2.307	3.287	5.828	1.105	-1.477	-2.168	0.007
17	A	23	ASP	-1	-0.782	-0.883	2.061	-9.063	-9.058	5.172	-2.698	-2.480	-0.031
18	A	24	ASP	-1	-0.767	-0.883	1.728	-35.867	-59.743	51.987	-17.967	-10.144	-0.069
19	A	36	LEU	0	-0.032	-0.022	6.172	-0.210	-0.210	0.000	0.000	0.000	0.000
20	A	37	THR	0	-0.052	-0.046	7.399	0.263	0.263	0.000	0.000	0.000	0.000
21	A	38	GLY	0	0.053	0.033	7.198	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	39	LYS	1	0.854	0.893	3.626	-1.512	-1.219	0.005	-0.065	-0.233	0.000
23	A	40	GLY	0	0.020	0.022	4.750	-0.219	-0.202	-0.001	-0.011	-0.005	0.000
24	A	41	SER	0	0.019	-0.024	5.284	0.235	0.249	-0.001	0.000	-0.012	0.000
25	A	42	ILE	0	0.011	0.022	8.944	0.143	0.143	0.000	0.000	0.000	0.000
26	A	43	CYS	0	-0.007	0.013	6.625	0.275	0.275	0.000	0.000	0.000	0.000
27	A	44	ALA	0	0.014	0.036	8.538	0.166	0.166	0.000	0.000	0.000	0.000
28	A	45	GLU	-1	-0.769	-0.857	9.984	-0.267	-0.267	0.000	0.000	0.000	0.000
29	A	46	THR	0	-0.026	-0.038	12.002	0.142	0.142	0.000	0.000	0.000	0.000
30	A	47	THR	0	0.002	-0.008	10.366	0.120	0.120	0.000	0.000	0.000	0.000
31	A	48	ALA	0	-0.020	-0.010	13.043	0.091	0.091	0.000	0.000	0.000	0.000
32	A	49	ILE	0	-0.026	-0.002	15.686	0.069	0.069	0.000	0.000	0.000	0.000
33	A	50	LEU	0	0.027	0.015	15.320	0.045	0.045	0.000	0.000	0.000	0.000
34	A	51	MET	0	0.002	0.016	13.570	0.043	0.043	0.000	0.000	0.000	0.000
35	A	52	LYS	1	0.873	0.940	17.738	0.246	0.246	0.000	0.000	0.000	0.000
36	A	53	TYR	0	-0.034	-0.043	20.645	0.032	0.032	0.000	0.000	0.000	0.000
37	A	54	LEU	0	0.019	-0.008	18.610	0.025	0.025	0.000	0.000	0.000	0.000
38	A	55	SER	0	-0.013	-0.011	20.890	0.022	0.022	0.000	0.000	0.000	0.000
39	A	56	GLU	-1	-0.893	-0.909	23.400	-0.138	-0.138	0.000	0.000	0.000	0.000
40	A	57	LYS	1	0.854	0.929	25.667	0.140	0.140	0.000	0.000	0.000	0.000
41	A	58	GLY	0	0.002	0.011	27.090	0.012	0.012	0.000	0.000	0.000	0.000
42	A	59	ILE	0	-0.043	-0.018	21.067	0.014	0.014	0.000	0.000	0.000	0.000
43	A	60	LYS	1	0.856	0.920	22.296	0.097	0.097	0.000	0.000	0.000	0.000
44	A	61	THR	0	-0.007	-0.014	17.887	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	62	HIS	0	0.020	-0.004	11.736	0.062	0.062	0.000	0.000	0.000	0.000
46	A	63	LEU	0	-0.004	0.007	15.688	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	64	VAL	0	-0.073	-0.019	17.519	0.045	0.045	0.000	0.000	0.000	0.000
48	A	65	GLU	-1	-0.858	-0.923	18.373	-0.263	-0.263	0.000	0.000	0.000	0.000
49	A	66	TYR	0	0.002	-0.023	12.334	0.009	0.009	0.000	0.000	0.000	0.000
50	A	67	ILE	0	0.003	0.006	14.755	0.070	0.070	0.000	0.000	0.000	0.000
51	A	68	PRO	0	-0.001	0.022	13.871	-0.123	-0.123	0.000	0.000	0.000	0.000
52	A	69	PRO	0	-0.009	-0.012	11.425	0.029	0.029	0.000	0.000	0.000	0.000
53	A	70	ARG	1	0.867	0.924	7.136	1.817	1.817	0.000	0.000	0.000	0.000
54	A	71	THR	0	0.038	0.020	8.824	-0.448	-0.448	0.000	0.000	0.000	0.000
55	A	72	LEU	0	-0.009	0.016	11.314	0.143	0.143	0.000	0.000	0.000	0.000
56	A	73	LYS	1	0.862	0.929	13.437	0.270	0.270	0.000	0.000	0.000	0.000
57	A	74	VAL	0	0.021	-0.003	13.632	0.004	0.004	0.000	0.000	0.000	0.000
58	A	75	ILE	0	0.014	0.002	16.813	0.034	0.034	0.000	0.000	0.000	0.000
59	A	76	PRO	0	-0.006	-0.004	16.957	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	77	LEU	0	-0.020	-0.011	15.654	0.010	0.010	0.000	0.000	0.000	0.000
61	A	78	LYS	1	0.833	0.908	16.123	0.037	0.037	0.000	0.000	0.000	0.000
62	A	79	MET	0	0.008	0.002	11.974	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	80	PHE	0	0.019	0.001	15.668	0.022	0.022	0.000	0.000	0.000	0.000
64	A	81	PRO	0	0.006	0.015	14.727	0.002	0.002	0.000	0.000	0.000	0.000
65	A	82	LEU	0	-0.037	-0.029	15.179	0.011	0.011	0.000	0.000	0.000	0.000
66	A	83	GLU	-1	-0.811	-0.887	10.865	0.145	0.145	0.000	0.000	0.000	0.000
67	A	84	VAL	0	-0.040	-0.023	15.303	0.009	0.009	0.000	0.000	0.000	0.000
68	A	85	VAL	0	-0.004	-0.009	16.000	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	86	VAL	0	-0.023	-0.007	18.511	0.005	0.005	0.000	0.000	0.000	0.000
70	A	87	ARG	1	0.802	0.864	18.536	-0.076	-0.076	0.000	0.000	0.000	0.000
71	A	88	LEU	0	0.004	-0.004	22.821	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	89	LYS	1	0.802	0.906	24.496	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	90	LYS	1	0.784	0.909	24.765	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	91	ALA	0	0.060	0.013	21.941	0.000	0.000	0.000	0.000	0.000	0.000
75	A	92	GLY	0	-0.004	-0.023	20.229	0.006	0.006	0.000	0.000	0.000	0.000
76	A	93	SER	0	-0.008	-0.005	19.117	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	94	PHE	0	0.012	0.027	21.184	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	95	VAL	0	0.032	0.016	24.311	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	96	ARG	1	0.917	0.954	18.902	-0.160	-0.160	0.000	0.000	0.000	0.000
80	A	97	ARG	1	0.767	0.865	22.736	-0.092	-0.092	0.000	0.000	0.000	0.000
81	A	98	TYR	0	-0.029	-0.021	25.583	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	99	GLY	0	0.009	0.030	29.145	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	100	GLY	0	-0.015	-0.025	29.827	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	101	ALA	0	0.000	0.002	30.651	0.005	0.005	0.000	0.000	0.000	0.000
85	A	102	GLU	-1	-0.829	-0.928	22.733	0.095	0.095	0.000	0.000	0.000	0.000
86	A	103	GLY	0	-0.002	-0.004	26.627	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	104	GLU	-1	-0.829	-0.906	27.570	0.026	0.026	0.000	0.000	0.000	0.000
88	A	105	ASP	-1	-0.849	-0.913	28.870	0.003	0.003	0.000	0.000	0.000	0.000
89	A	106	LEU	0	-0.027	-0.014	26.454	0.004	0.004	0.000	0.000	0.000	0.000
90	A	107	PRO	0	-0.026	-0.021	30.308	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	108	VAL	0	-0.004	0.002	30.632	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	109	PRO	0	-0.016	-0.017	25.390	0.005	0.005	0.000	0.000	0.000	0.000
93	A	110	LEU	0	0.015	0.036	25.386	0.000	0.000	0.000	0.000	0.000	0.000
94	A	111	VAL	0	-0.013	-0.020	22.440	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	112	GLU	-1	-0.735	-0.832	21.400	0.082	0.082	0.000	0.000	0.000	0.000
96	A	113	PHE	0	0.015	-0.004	19.996	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	114	PHE	0	-0.007	-0.006	16.714	0.000	0.000	0.000	0.000	0.000	0.000
98	A	115	ILE	0	-0.016	-0.004	17.243	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	116	LYS	1	0.757	0.857	9.620	-0.156	-0.156	0.000	0.000	0.000	0.000
100	A	117	ASP	-1	-0.885	-0.975	14.436	0.241	0.241	0.000	0.000	0.000	0.000
101	A	118	ASP	-1	-0.885	-0.939	11.847	0.434	0.434	0.000	0.000	0.000	0.000
102	A	119	GLU	-1	-0.880	-0.911	13.993	0.202	0.202	0.000	0.000	0.000	0.000
103	A	120	ARG	1	0.744	0.854	17.123	-0.202	-0.202	0.000	0.000	0.000	0.000
104	A	121	HIS	0	-0.064	-0.025	16.324	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	122	ASP	-1	-0.861	-0.919	13.352	0.295	0.295	0.000	0.000	0.000	0.000
106	A	123	PRO	0	0.004	0.017	16.549	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	124	MET	0	-0.034	-0.030	20.306	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	125	VAL	0	-0.035	-0.013	21.458	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	126	CYS	0	-0.010	-0.013	24.147	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	127	VAL	0	0.028	-0.011	26.754	0.002	0.002	0.000	0.000	0.000	0.000
111	A	128	ASP	-1	-0.843	-0.933	28.067	0.033	0.033	0.000	0.000	0.000	0.000
112	A	129	HIS	0	0.043	0.030	26.392	0.002	0.002	0.000	0.000	0.000	0.000
113	A	130	LEU	0	0.004	0.003	22.176	0.004	0.004	0.000	0.000	0.000	0.000
114	A	131	GLU	-1	-0.801	-0.881	25.483	0.026	0.026	0.000	0.000	0.000	0.000
115	A	132	ILE	0	-0.035	-0.020	28.514	0.001	0.001	0.000	0.000	0.000	0.000
116	A	133	LEU	0	-0.026	-0.009	24.138	0.003	0.003	0.000	0.000	0.000	0.000
117	A	134	GLY	0	-0.017	-0.004	25.345	0.006	0.006	0.000	0.000	0.000	0.000
118	A	135	ILE	0	-0.036	-0.004	20.372	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	136	ALA	0	-0.041	-0.040	22.472	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	137	THR	0	0.012	-0.003	24.689	0.000	0.000	0.000	0.000	0.000	0.000
121	A	138	LYS	1	0.874	0.911	27.515	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	139	LYS	1	0.940	0.978	29.228	0.013	0.013	0.000	0.000	0.000	0.000
123	A	140	GLN	0	0.025	0.030	24.340	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	141	ALA	0	0.049	0.021	24.577	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	142	GLU	-1	-0.820	-0.904	25.655	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	143	LYS	1	0.837	0.898	25.710	0.035	0.035	0.000	0.000	0.000	0.000
127	A	144	MET	0	-0.022	0.006	20.655	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	145	LYS	1	0.851	0.925	22.981	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	146	GLU	-1	-0.819	-0.895	25.285	-0.039	-0.039	0.000	0.000	0.000	0.000
130	A	147	ALA	0	-0.028	-0.007	22.549	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	148	ALA	0	0.066	0.033	20.757	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	149	VAL	0	0.012	0.024	21.833	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	150	LYS	1	0.863	0.919	24.962	0.081	0.081	0.000	0.000	0.000	0.000
134	A	151	ILE	0	-0.019	-0.007	18.717	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	152	THR	0	0.040	0.012	20.914	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	153	LEU	0	-0.021	0.001	22.075	0.002	0.002	0.000	0.000	0.000	0.000
137	A	154	ALA	0	0.004	0.002	23.753	0.000	0.000	0.000	0.000	0.000	0.000
138	A	155	LEU	0	0.011	0.008	17.166	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	156	LYS	1	0.846	0.913	21.710	0.036	0.036	0.000	0.000	0.000	0.000
140	A	157	GLU	-1	-0.802	-0.868	23.756	-0.100	-0.100	0.000	0.000	0.000	0.000
141	A	158	PHE	0	-0.006	-0.006	20.520	0.001	0.001	0.000	0.000	0.000	0.000
142	A	159	PHE	0	0.049	-0.002	17.445	0.001	0.001	0.000	0.000	0.000	0.000
143	A	160	GLU	-1	-0.807	-0.870	23.546	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	161	ARG	1	0.811	0.888	26.292	0.121	0.121	0.000	0.000	0.000	0.000
145	A	162	ALA	0	0.004	0.014	24.829	0.001	0.001	0.000	0.000	0.000	0.000
146	A	163	ASN	0	-0.039	-0.015	26.969	0.006	0.006	0.000	0.000	0.000	0.000
147	A	164	PHE	0	0.024	0.006	21.443	0.009	0.009	0.000	0.000	0.000	0.000
148	A	165	GLU	-1	-0.807	-0.908	23.736	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	166	LEU	0	-0.016	-0.004	18.021	0.005	0.005	0.000	0.000	0.000	0.000
150	A	167	TRP	0	-0.070	-0.048	20.503	0.011	0.011	0.000	0.000	0.000	0.000
151	A	168	ASP	-1	-0.842	-0.931	18.704	0.072	0.072	0.000	0.000	0.000	0.000
152	A	169	ILE	0	-0.027	-0.010	14.866	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	170	LYS	1	0.840	0.942	8.823	0.093	0.093	0.000	0.000	0.000	0.000
154	A	171	TYR	0	-0.008	-0.037	13.876	-0.057	-0.057	0.000	0.000	0.000	0.000
155	A	172	GLU	-1	-0.771	-0.865	9.808	0.027	0.027	0.000	0.000	0.000	0.000
156	A	173	PHE	0	0.030	0.002	14.339	-0.043	-0.043	0.000	0.000	0.000	0.000
157	A	174	GLY	0	0.063	0.030	16.599	0.027	0.027	0.000	0.000	0.000	0.000
158	A	175	LEU	0	-0.027	0.008	18.164	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	176	ASP	-1	-0.697	-0.825	20.657	-0.073	-0.073	0.000	0.000	0.000	0.000
160	A	177	LYS	1	0.826	0.882	21.889	0.095	0.095	0.000	0.000	0.000	0.000
161	A	178	ASP	-1	-0.833	-0.892	24.706	-0.067	-0.067	0.000	0.000	0.000	0.000
162	A	179	GLY	0	-0.006	0.011	25.399	0.006	0.006	0.000	0.000	0.000	0.000
163	A	180	ASN	0	-0.088	-0.043	25.019	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	181	VAL	0	0.017	-0.003	21.544	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	182	VAL	0	-0.044	-0.013	18.779	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	183	LEU	0	0.000	0.001	16.030	0.012	0.012	0.000	0.000	0.000	0.000
167	A	184	GLY	0	0.037	-0.005	14.019	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	185	ASP	-1	-0.808	-0.907	8.275	-0.538	-0.538	0.000	0.000	0.000	0.000
169	A	186	GLU	-1	-0.786	-0.863	5.627	-1.840	-1.840	0.000	0.000	0.000	0.000
170	A	187	ILE	0	-0.022	-0.002	10.158	0.146	0.146	0.000	0.000	0.000	0.000
171	A	188	SER	0	0.041	-0.014	7.988	0.079	0.079	0.000	0.000	0.000	0.000
172	A	189	PRO	0	0.048	0.016	10.776	0.075	0.075	0.000	0.000	0.000	0.000
173	A	190	ASP	-1	-0.772	-0.816	5.954	0.346	0.346	0.000	0.000	0.000	0.000
174	A	191	THR	0	-0.047	-0.023	8.501	0.064	0.064	0.000	0.000	0.000	0.000
175	A	192	PHE	0	0.016	0.013	10.880	0.033	0.033	0.000	0.000	0.000	0.000
176	A	193	ARG	1	0.874	0.956	14.177	-0.091	-0.091	0.000	0.000	0.000	0.000
177	A	194	LEU	0	0.004	0.005	16.848	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	195	ARG	1	0.898	0.953	18.362	-0.044	-0.044	0.000	0.000	0.000	0.000
179	A	196	LYS	1	0.928	0.950	22.285	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	197	LYS	1	0.840	0.902	25.210	0.048	0.048	0.000	0.000	0.000	0.000
181	A	198	GLY	0	0.041	0.015	28.466	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	199	GLU	-1	-0.896	-0.931	23.236	0.017	0.017	0.000	0.000	0.000	0.000
183	A	200	ILE	0	-0.002	0.006	27.531	0.008	0.008	0.000	0.000	0.000	0.000
184	A	201	PHE	0	-0.023	-0.011	22.492	0.000	0.000	0.000	0.000	0.000	0.000
185	A	202	ASP	-1	-0.783	-0.899	26.568	0.048	0.048	0.000	0.000	0.000	0.000
186	A	203	LYS	1	0.940	0.976	26.336	-0.053	-0.053	0.000	0.000	0.000	0.000
187	A	204	ASP	-1	-0.846	-0.927	26.314	0.076	0.076	0.000	0.000	0.000	0.000
188	A	205	VAL	0	0.014	0.005	24.157	0.004	0.004	0.000	0.000	0.000	0.000
189	A	206	TYR	0	0.009	0.011	18.704	0.011	0.011	0.000	0.000	0.000	0.000
190	A	207	ARG	1	0.840	0.897	21.805	-0.074	-0.074	0.000	0.000	0.000	0.000
191	A	208	ARG	1	0.838	0.902	22.840	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	209	ASP	-1	-0.786	-0.877	19.656	0.028	0.028	0.000	0.000	0.000	0.000
193	A	210	LEU	0	-0.063	-0.020	17.421	0.012	0.012	0.000	0.000	0.000	0.000
194	A	211	GLY	0	-0.004	0.008	17.623	0.035	0.035	0.000	0.000	0.000	0.000
195	A	212	ASP	-1	-0.812	-0.891	15.395	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	213	PRO	0	0.020	0.001	11.557	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	214	LEU	0	-0.003	-0.001	9.709	0.014	0.014	0.000	0.000	0.000	0.000
198	A	215	LYS	1	0.799	0.905	12.295	-0.097	-0.097	0.000	0.000	0.000	0.000
199	A	216	LYS	1	0.868	0.930	10.561	-0.289	-0.289	0.000	0.000	0.000	0.000
200	A	217	TYR	0	-0.052	-0.061	8.067	0.004	0.004	0.000	0.000	0.000	0.000
201	A	218	ARG	1	0.849	0.908	12.626	0.033	0.033	0.000	0.000	0.000	0.000
202	A	219	GLU	-1	-0.817	-0.902	15.299	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	220	VAL	0	0.008	0.001	14.938	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	221	LEU	0	-0.001	0.020	13.397	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	222	GLU	-1	-0.933	-0.985	16.045	-0.190	-0.190	0.000	0.000	0.000	0.000
206	A	223	LEU	0	-0.033	0.003	19.439	0.010	0.010	0.000	0.000	0.000	0.000
207	A	224	CYS	0	-0.042	-0.034	17.684	0.005	0.005	0.000	0.000	0.000	0.000
208	A	225	ARG	1	0.829	0.873	16.399	0.360	0.360	0.000	0.000	0.000	0.000
209	A	226	SER	0	-0.019	0.005	20.987	0.014	0.014	0.000	0.000	0.000	0.000
210	A	227	LEU	0	0.004	-0.005	23.181	0.010	0.010	0.000	0.000	0.000	0.000
211	A	228	ASN	0	-0.106	-0.042	21.873	0.000	0.000	0.000	0.000	0.000	0.000
212	A	229	SER	0	-0.031	-0.020	23.967	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	230	GLN	0	-0.035	0.001	23.019	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:THR)