FMO DATABASE

FMODB ID: 5JYGZ

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	OptHSide
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	-2585128.581885
FMO2-HF: Nuclear repulsion	2500005.639651
FMO2-HF: Total energy	-85122.942234
FMO2-MP2: Total energy	-85372.591921

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.
-7.999	-0.633	3.358	-4.613	-6.111	0

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 : 0.014 / q_NPA : 0.011

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	-0.037	-0.004	3.763	-1.452	2.002	-0.017	-1.908	-1.529	0.006
4	A	10	VAL	0	0.029	0.020	6.343	-0.463	-0.463	0.000	0.000	0.000	0.000
5	A	11	LYS	1	0.952	0.964	9.428	-0.203	-0.203	0.000	0.000	0.000	0.000
6	A	12	VAL	0	-0.007	0.000	12.767	-0.063	-0.063	0.000	0.000	0.000	0.000
7	A	13	THR	0	-0.039	-0.028	16.146	0.013	0.013	0.000	0.000	0.000	0.000
8	A	14	GLY	0	0.005	0.008	18.937	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	15	ASP	-1	-0.909	-0.952	21.182	0.010	0.010	0.000	0.000	0.000	0.000
10	A	16	TYR	0	-0.033	-0.020	19.151	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	17	ALA	0	-0.017	-0.005	14.182	0.032	0.032	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.003	0.008	13.869	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.012	-0.013	7.016	0.121	0.121	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.909	-0.956	8.243	-0.175	-0.175	0.000	0.000	0.000	0.000
15	A	21	PHE	0	0.010	-0.009	5.383	-0.091	-0.091	0.000	0.000	0.000	0.000
16	A	22	LYS	1	0.880	0.921	3.582	-3.273	-2.266	0.008	-0.386	-0.629	0.001
17	A	23	ASP	-1	-0.824	-0.902	3.022	-5.540	-4.516	0.229	-0.634	-0.619	-0.005
18	A	24	ASP	-1	-0.878	-0.927	2.074	2.017	3.712	3.139	-1.665	-3.168	-0.002
19	A	36	LEU	0	0.012	0.004	6.861	0.018	0.018	0.000	0.000	0.000	0.000
20	A	37	THR	0	-0.049	-0.049	7.767	0.127	0.127	0.000	0.000	0.000	0.000
21	A	38	GLY	0	0.021	0.030	8.031	0.090	0.090	0.000	0.000	0.000	0.000
22	A	39	LYS	1	0.874	0.900	3.830	0.630	0.795	0.000	-0.019	-0.147	0.000
23	A	40	GLY	0	0.012	0.020	5.491	-0.149	-0.149	0.000	0.000	0.000	0.000
24	A	41	SER	0	0.010	-0.029	6.234	0.195	0.195	0.000	0.000	0.000	0.000
25	A	42	ILE	0	0.041	0.020	9.758	0.097	0.097	0.000	0.000	0.000	0.000
26	A	43	CYS	0	-0.014	0.006	6.263	0.213	0.213	0.000	0.000	0.000	0.000
27	A	44	ALA	0	0.014	0.036	8.506	0.159	0.159	0.000	0.000	0.000	0.000
28	A	45	GLU	-1	-0.774	-0.861	9.930	-0.206	-0.206	0.000	0.000	0.000	0.000
29	A	46	THR	0	-0.019	-0.033	11.503	0.112	0.112	0.000	0.000	0.000	0.000
30	A	47	THR	0	0.004	0.003	10.002	0.104	0.104	0.000	0.000	0.000	0.000
31	A	48	ALA	0	-0.026	-0.016	12.689	0.083	0.083	0.000	0.000	0.000	0.000
32	A	49	ILE	0	-0.026	-0.003	15.347	0.057	0.057	0.000	0.000	0.000	0.000
33	A	50	LEU	0	0.020	0.008	14.931	0.038	0.038	0.000	0.000	0.000	0.000
34	A	51	MET	0	-0.010	0.005	12.657	0.039	0.039	0.000	0.000	0.000	0.000
35	A	52	LYS	1	0.951	0.997	17.297	0.166	0.166	0.000	0.000	0.000	0.000
36	A	53	TYR	0	-0.009	-0.012	20.343	0.027	0.027	0.000	0.000	0.000	0.000
37	A	54	LEU	0	0.022	-0.012	18.033	0.020	0.020	0.000	0.000	0.000	0.000
38	A	55	SER	0	-0.012	-0.009	20.676	0.018	0.018	0.000	0.000	0.000	0.000
39	A	56	GLU	-1	-0.939	-0.955	23.125	-0.098	-0.098	0.000	0.000	0.000	0.000
40	A	57	LYS	1	0.825	0.934	24.946	0.106	0.106	0.000	0.000	0.000	0.000
41	A	58	GLY	0	-0.028	-0.032	26.374	0.008	0.008	0.000	0.000	0.000	0.000
42	A	59	ILE	0	-0.067	-0.023	20.653	0.009	0.009	0.000	0.000	0.000	0.000
43	A	60	LYS	1	0.886	0.942	21.541	0.035	0.035	0.000	0.000	0.000	0.000
44	A	61	THR	0	0.023	0.001	16.863	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	62	HIS	0	-0.018	-0.009	11.225	0.062	0.062	0.000	0.000	0.000	0.000
46	A	63	LEU	0	0.008	0.019	15.123	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	64	VAL	0	-0.066	-0.019	17.051	0.026	0.026	0.000	0.000	0.000	0.000
48	A	65	GLU	-1	-0.862	-0.934	17.987	-0.122	-0.122	0.000	0.000	0.000	0.000
49	A	66	TYR	0	0.020	0.003	12.749	0.021	0.021	0.000	0.000	0.000	0.000
50	A	67	ILE	0	-0.008	0.003	15.340	0.040	0.040	0.000	0.000	0.000	0.000
51	A	68	PRO	0	-0.022	0.023	14.915	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	69	PRO	0	0.016	-0.014	12.756	0.038	0.038	0.000	0.000	0.000	0.000
53	A	70	ARG	1	0.883	0.930	8.481	0.779	0.779	0.000	0.000	0.000	0.000
54	A	71	THR	0	0.034	0.025	9.519	-0.198	-0.198	0.000	0.000	0.000	0.000
55	A	72	LEU	0	-0.019	0.009	10.985	0.034	0.034	0.000	0.000	0.000	0.000
56	A	73	LYS	1	0.880	0.944	13.478	0.149	0.149	0.000	0.000	0.000	0.000
57	A	74	VAL	0	0.034	-0.010	12.952	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	75	ILE	0	-0.013	-0.012	16.077	0.032	0.032	0.000	0.000	0.000	0.000
59	A	76	PRO	0	-0.003	-0.005	16.345	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	77	LEU	0	-0.007	-0.001	15.179	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	78	LYS	1	0.926	0.979	15.627	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	79	MET	0	0.020	0.011	11.543	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	80	PHE	0	0.021	0.005	15.024	0.017	0.017	0.000	0.000	0.000	0.000
64	A	81	PRO	0	0.002	0.021	14.069	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	82	LEU	0	-0.008	-0.042	14.823	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	83	GLU	-1	-0.837	-0.894	9.617	0.147	0.147	0.000	0.000	0.000	0.000
67	A	84	VAL	0	-0.056	-0.040	14.058	0.002	0.002	0.000	0.000	0.000	0.000
68	A	85	VAL	0	-0.008	-0.014	15.504	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	86	VAL	0	-0.008	0.002	17.891	0.003	0.003	0.000	0.000	0.000	0.000
70	A	87	ARG	1	0.789	0.882	18.171	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	88	LEU	0	0.011	-0.006	22.297	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	89	LYS	1	0.831	0.916	23.862	0.034	0.034	0.000	0.000	0.000	0.000
73	A	90	LYS	1	0.757	0.896	24.081	0.004	0.004	0.000	0.000	0.000	0.000
74	A	91	ALA	0	0.090	0.039	21.643	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	92	GLY	0	0.004	-0.004	19.526	0.006	0.006	0.000	0.000	0.000	0.000
76	A	93	SER	0	0.006	-0.020	18.751	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	94	PHE	0	0.003	0.020	20.774	0.000	0.000	0.000	0.000	0.000	0.000
78	A	95	VAL	0	0.046	0.034	23.668	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	96	ARG	1	0.909	0.961	18.288	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	97	ARG	1	0.774	0.862	22.152	-0.040	-0.040	0.000	0.000	0.000	0.000
81	A	98	TYR	0	-0.009	-0.011	25.236	0.001	0.001	0.000	0.000	0.000	0.000
82	A	99	GLY	0	0.011	0.028	28.433	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	100	GLY	0	-0.008	-0.016	29.235	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	101	ALA	0	-0.013	-0.007	30.290	0.002	0.002	0.000	0.000	0.000	0.000
85	A	102	GLU	-1	-0.889	-0.968	23.325	0.011	0.011	0.000	0.000	0.000	0.000
86	A	103	GLY	0	-0.009	-0.011	26.556	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	104	GLU	-1	-0.857	-0.913	27.611	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	105	ASP	-1	-0.840	-0.910	28.591	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	106	LEU	0	-0.024	-0.017	25.830	0.004	0.004	0.000	0.000	0.000	0.000
90	A	107	PRO	0	-0.025	-0.013	29.666	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	108	VAL	0	-0.005	-0.002	30.080	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	109	PRO	0	-0.010	-0.008	24.727	0.002	0.002	0.000	0.000	0.000	0.000
93	A	110	LEU	0	0.001	0.021	24.539	0.003	0.003	0.000	0.000	0.000	0.000
94	A	111	VAL	0	-0.017	-0.012	21.389	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	112	GLU	-1	-0.756	-0.844	20.331	0.037	0.037	0.000	0.000	0.000	0.000
96	A	113	PHE	0	-0.002	-0.009	19.004	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	114	PHE	0	-0.001	0.002	15.628	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	115	ILE	0	0.010	0.013	15.978	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	116	LYS	1	0.755	0.872	8.759	-0.155	-0.155	0.000	0.000	0.000	0.000
100	A	117	ASP	-1	-0.899	-0.979	13.324	0.172	0.172	0.000	0.000	0.000	0.000
101	A	118	ASP	-1	-0.883	-0.940	11.024	0.218	0.218	0.000	0.000	0.000	0.000
102	A	119	GLU	-1	-0.886	-0.918	13.173	0.127	0.127	0.000	0.000	0.000	0.000
103	A	120	ARG	1	0.771	0.872	16.129	-0.135	-0.135	0.000	0.000	0.000	0.000
104	A	121	HIS	0	-0.076	-0.035	15.579	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	122	ASP	-1	-0.871	-0.925	12.693	0.179	0.179	0.000	0.000	0.000	0.000
106	A	123	PRO	0	0.008	0.015	15.842	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	124	MET	0	-0.033	-0.029	19.268	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	125	VAL	0	-0.040	-0.011	20.461	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	126	CYS	0	-0.020	-0.014	23.156	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	127	VAL	0	0.062	0.001	25.803	0.003	0.003	0.000	0.000	0.000	0.000
111	A	128	ASP	-1	-0.868	-0.947	27.265	0.028	0.028	0.000	0.000	0.000	0.000
112	A	129	HIS	0	0.052	0.031	25.308	0.001	0.001	0.000	0.000	0.000	0.000
113	A	130	LEU	0	0.017	0.010	21.296	0.003	0.003	0.000	0.000	0.000	0.000
114	A	131	GLU	-1	-0.812	-0.902	24.733	0.031	0.031	0.000	0.000	0.000	0.000
115	A	132	ILE	0	-0.037	-0.011	27.957	0.002	0.002	0.000	0.000	0.000	0.000
116	A	133	LEU	0	-0.038	-0.024	23.222	0.002	0.002	0.000	0.000	0.000	0.000
117	A	134	GLY	0	-0.022	-0.002	25.077	0.006	0.006	0.000	0.000	0.000	0.000
118	A	135	ILE	0	-0.050	-0.010	19.973	0.003	0.003	0.000	0.000	0.000	0.000
119	A	136	ALA	0	-0.038	-0.030	22.169	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	137	THR	0	0.024	0.000	24.220	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	138	LYS	1	0.886	0.929	27.084	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	139	LYS	1	0.977	0.992	28.696	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	140	GLN	0	0.029	0.042	23.945	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	141	ALA	0	0.049	0.026	23.791	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	142	GLU	-1	-0.851	-0.932	24.692	0.001	0.001	0.000	0.000	0.000	0.000
126	A	143	LYS	1	0.857	0.908	24.936	0.015	0.015	0.000	0.000	0.000	0.000
127	A	144	MET	0	-0.028	-0.009	19.975	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	145	LYS	1	0.877	0.948	21.837	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	146	GLU	-1	-0.863	-0.914	24.116	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	147	ALA	0	-0.025	-0.006	21.788	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	148	ALA	0	0.057	0.030	20.022	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	149	VAL	0	0.021	0.029	20.998	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	150	LYS	1	0.938	0.972	24.070	0.050	0.050	0.000	0.000	0.000	0.000
134	A	151	ILE	0	-0.005	0.003	18.079	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	152	THR	0	0.046	0.012	20.562	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	153	LEU	0	-0.017	0.006	21.479	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	154	ALA	0	-0.011	-0.007	23.216	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	155	LEU	0	0.013	-0.002	16.885	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	156	LYS	1	0.837	0.906	21.536	0.047	0.047	0.000	0.000	0.000	0.000
140	A	157	GLU	-1	-0.817	-0.892	23.635	-0.087	-0.087	0.000	0.000	0.000	0.000
141	A	158	PHE	0	-0.002	-0.002	20.254	0.000	0.000	0.000	0.000	0.000	0.000
142	A	159	PHE	0	0.053	0.001	17.301	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	160	GLU	-1	-0.784	-0.842	23.411	-0.051	-0.051	0.000	0.000	0.000	0.000
144	A	161	ARG	1	0.784	0.878	26.016	0.103	0.103	0.000	0.000	0.000	0.000
145	A	162	ALA	0	0.008	0.006	24.590	0.001	0.001	0.000	0.000	0.000	0.000
146	A	163	ASN	0	-0.048	-0.019	26.447	0.003	0.003	0.000	0.000	0.000	0.000
147	A	164	PHE	0	0.013	-0.002	21.050	0.002	0.002	0.000	0.000	0.000	0.000
148	A	165	GLU	-1	-0.825	-0.928	23.742	-0.042	-0.042	0.000	0.000	0.000	0.000
149	A	166	LEU	0	-0.024	-0.005	17.847	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	167	TRP	0	-0.071	-0.058	20.225	0.012	0.012	0.000	0.000	0.000	0.000
151	A	168	ASP	-1	-0.845	-0.942	18.134	0.012	0.012	0.000	0.000	0.000	0.000
152	A	169	ILE	0	-0.033	-0.014	14.390	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	170	LYS	1	0.865	0.954	8.423	0.034	0.034	0.000	0.000	0.000	0.000
154	A	171	TYR	0	-0.013	-0.039	12.697	-0.043	-0.043	0.000	0.000	0.000	0.000
155	A	172	GLU	-1	-0.773	-0.864	9.305	0.072	0.072	0.000	0.000	0.000	0.000
156	A	173	PHE	0	0.030	0.006	13.472	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	174	GLY	0	0.077	0.020	16.044	0.024	0.024	0.000	0.000	0.000	0.000
158	A	175	LEU	0	-0.061	-0.020	17.388	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	176	ASP	-1	-0.716	-0.848	20.086	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	177	LYS	1	0.838	0.893	21.588	0.016	0.016	0.000	0.000	0.000	0.000
161	A	178	ASP	-1	-0.866	-0.916	24.164	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	179	GLY	0	-0.020	0.004	24.654	0.002	0.002	0.000	0.000	0.000	0.000
163	A	180	ASN	0	-0.112	-0.060	24.534	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	181	VAL	0	0.009	-0.012	20.715	0.000	0.000	0.000	0.000	0.000	0.000
165	A	182	VAL	0	-0.036	-0.002	17.895	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	183	LEU	0	-0.014	-0.010	14.899	0.009	0.009	0.000	0.000	0.000	0.000
167	A	184	GLY	0	0.051	0.000	13.399	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	185	ASP	-1	-0.850	-0.920	7.139	-0.422	-0.422	0.000	0.000	0.000	0.000
169	A	186	GLU	-1	-0.788	-0.876	5.188	-1.780	-1.759	-0.001	-0.001	-0.019	0.000
170	A	187	ILE	0	-0.026	-0.012	9.596	0.114	0.114	0.000	0.000	0.000	0.000
171	A	188	SER	0	0.021	-0.026	7.639	0.042	0.042	0.000	0.000	0.000	0.000
172	A	189	PRO	0	0.061	0.022	9.679	0.088	0.088	0.000	0.000	0.000	0.000
173	A	190	ASP	-1	-0.784	-0.846	5.737	-0.291	-0.291	0.000	0.000	0.000	0.000
174	A	191	THR	0	-0.042	-0.014	8.234	0.095	0.095	0.000	0.000	0.000	0.000
175	A	192	PHE	0	0.043	0.031	10.638	0.027	0.027	0.000	0.000	0.000	0.000
176	A	193	ARG	1	0.912	0.967	14.184	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	194	LEU	0	0.000	0.000	16.746	0.001	0.001	0.000	0.000	0.000	0.000
178	A	195	ARG	1	0.934	0.981	18.348	0.033	0.033	0.000	0.000	0.000	0.000
179	A	196	LYS	1	0.909	0.965	21.754	0.069	0.069	0.000	0.000	0.000	0.000
180	A	197	LYS	1	0.838	0.890	24.465	0.067	0.067	0.000	0.000	0.000	0.000
181	A	198	GLY	0	0.012	0.009	27.768	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	199	GLU	-1	-0.886	-0.929	23.071	-0.067	-0.067	0.000	0.000	0.000	0.000
183	A	200	ILE	0	0.007	0.001	27.448	0.005	0.005	0.000	0.000	0.000	0.000
184	A	201	PHE	0	-0.028	-0.019	22.129	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	202	ASP	-1	-0.784	-0.893	25.960	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	203	LYS	1	0.946	0.968	25.832	0.016	0.016	0.000	0.000	0.000	0.000
187	A	204	ASP	-1	-0.916	-0.973	26.078	-0.034	-0.034	0.000	0.000	0.000	0.000
188	A	205	VAL	0	-0.007	-0.006	23.124	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	206	TYR	0	-0.006	0.003	18.276	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	207	ARG	1	0.974	0.968	21.302	0.019	0.019	0.000	0.000	0.000	0.000
191	A	208	ARG	1	0.883	0.956	22.456	0.071	0.071	0.000	0.000	0.000	0.000
192	A	209	ASP	-1	-0.832	-0.919	20.585	-0.103	-0.103	0.000	0.000	0.000	0.000
193	A	210	LEU	0	-0.069	-0.020	17.601	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	211	GLY	0	-0.008	-0.005	17.959	0.006	0.006	0.000	0.000	0.000	0.000
195	A	212	ASP	-1	-0.835	-0.894	15.944	-0.214	-0.214	0.000	0.000	0.000	0.000
196	A	213	PRO	0	0.035	0.011	11.712	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	214	LEU	0	-0.040	-0.023	10.056	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	215	LYS	1	0.835	0.932	12.493	0.084	0.084	0.000	0.000	0.000	0.000
199	A	216	LYS	1	0.897	0.960	10.577	0.062	0.062	0.000	0.000	0.000	0.000
200	A	217	TYR	0	-0.064	-0.077	7.876	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	218	ARG	1	0.850	0.905	12.372	0.205	0.205	0.000	0.000	0.000	0.000
202	A	219	GLU	-1	-0.798	-0.890	15.179	-0.128	-0.128	0.000	0.000	0.000	0.000
203	A	220	VAL	0	0.014	0.009	14.162	0.012	0.012	0.000	0.000	0.000	0.000
204	A	221	LEU	0	-0.012	0.016	13.514	0.009	0.009	0.000	0.000	0.000	0.000
205	A	222	GLU	-1	-0.940	-0.985	15.657	-0.197	-0.197	0.000	0.000	0.000	0.000
206	A	223	LEU	0	-0.024	0.010	18.821	0.020	0.020	0.000	0.000	0.000	0.000
207	A	224	CYS	0	-0.048	-0.045	17.169	0.012	0.012	0.000	0.000	0.000	0.000
208	A	225	ARG	1	0.821	0.886	16.847	0.323	0.323	0.000	0.000	0.000	0.000
209	A	226	SER	0	0.018	0.005	20.832	0.018	0.018	0.000	0.000	0.000	0.000
210	A	227	LEU	0	0.049	0.022	22.822	0.012	0.012	0.000	0.000	0.000	0.000
211	A	228	ASN	0	-0.191	-0.070	21.415	0.010	0.010	0.000	0.000	0.000	0.000
212	A	229	SER	0	-0.029	-0.031	23.526	0.007	0.007	0.000	0.000	0.000	0.000
213	A	230	GLN	0	-0.057	-0.009	23.060	0.008	0.008	0.000	0.000	0.000	0.000

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