FMO DATABASE

FMODB ID: 4J6GN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2585247.665207
FMO2-HF: Nuclear repulsion	2500127.05722
FMO2-HF: Total energy	-85120.607987
FMO2-MP2: Total energy	-85370.465419

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.
-14.798	-6.048	2.058	-4.715	-6.092	-0.01

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 : 0.028 / q_NPA : 0.021

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	-0.049	-0.012	3.669	-1.153	2.365	-0.013	-1.934	-1.570	0.006
4	A	10	VAL	0	0.034	0.025	6.230	-0.640	-0.640	0.000	0.000	0.000	0.000
5	A	11	LYS	1	0.954	0.968	9.342	-0.416	-0.416	0.000	0.000	0.000	0.000
6	A	12	VAL	0	0.002	0.005	12.666	-0.095	-0.095	0.000	0.000	0.000	0.000
7	A	13	THR	0	-0.052	-0.050	16.057	0.016	0.016	0.000	0.000	0.000	0.000
8	A	14	GLY	0	-0.005	0.025	18.839	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	15	ASP	-1	-0.888	-0.943	21.106	0.058	0.058	0.000	0.000	0.000	0.000
10	A	16	TYR	0	-0.031	-0.027	19.041	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	17	ALA	0	-0.006	-0.003	14.059	0.051	0.051	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.004	0.006	13.780	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.008	-0.009	7.073	0.187	0.187	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.913	-0.957	8.129	-0.105	-0.105	0.000	0.000	0.000	0.000
15	A	21	PHE	0	0.017	-0.013	5.422	0.162	0.162	0.000	0.000	0.000	0.000
16	A	22	LYS	1	0.893	0.941	3.525	-5.513	-4.159	0.021	-0.561	-0.814	0.002
17	A	23	ASP	-1	-0.842	-0.924	2.635	-8.864	-7.297	0.433	-1.005	-0.994	-0.013
18	A	24	ASP	-1	-0.704	-0.733	2.304	-1.056	1.078	1.619	-1.200	-2.553	-0.005
19	A	36	LEU	0	-0.202	-0.214	5.943	-0.116	-0.116	0.000	0.000	0.000	0.000
20	A	37	THR	0	-0.042	-0.049	7.641	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	38	GLY	0	0.036	0.037	7.899	0.206	0.206	0.000	0.000	0.000	0.000
22	A	39	LYS	1	0.881	0.936	3.905	3.501	3.640	-0.001	-0.014	-0.125	0.000
23	A	40	GLY	0	0.026	0.023	5.866	-0.157	-0.157	0.000	0.000	0.000	0.000
24	A	41	SER	0	-0.007	-0.039	6.466	0.351	0.351	0.000	0.000	0.000	0.000
25	A	42	ILE	0	0.047	0.022	10.079	0.152	0.152	0.000	0.000	0.000	0.000
26	A	43	CYS	0	-0.015	0.008	5.974	0.332	0.332	0.000	0.000	0.000	0.000
27	A	44	ALA	0	0.017	0.034	8.708	0.251	0.251	0.000	0.000	0.000	0.000
28	A	45	GLU	-1	-0.804	-0.877	10.282	-0.384	-0.384	0.000	0.000	0.000	0.000
29	A	46	THR	0	-0.023	-0.040	11.612	0.152	0.152	0.000	0.000	0.000	0.000
30	A	47	THR	0	0.008	0.004	10.070	0.141	0.141	0.000	0.000	0.000	0.000
31	A	48	ALA	0	-0.019	-0.017	12.732	0.130	0.130	0.000	0.000	0.000	0.000
32	A	49	ILE	0	-0.040	-0.006	15.471	0.087	0.087	0.000	0.000	0.000	0.000
33	A	50	LEU	0	0.018	0.005	14.988	0.058	0.058	0.000	0.000	0.000	0.000
34	A	51	MET	0	-0.025	0.001	12.589	0.071	0.071	0.000	0.000	0.000	0.000
35	A	52	LYS	1	0.945	0.980	17.315	0.278	0.278	0.000	0.000	0.000	0.000
36	A	53	TYR	0	0.017	0.013	20.376	0.044	0.044	0.000	0.000	0.000	0.000
37	A	54	LEU	0	-0.006	-0.024	18.195	0.032	0.032	0.000	0.000	0.000	0.000
38	A	55	SER	0	-0.016	-0.003	20.744	0.033	0.033	0.000	0.000	0.000	0.000
39	A	56	GLU	-1	-0.943	-0.951	23.148	-0.179	-0.179	0.000	0.000	0.000	0.000
40	A	57	LYS	1	0.843	0.934	24.839	0.194	0.194	0.000	0.000	0.000	0.000
41	A	58	GLY	0	-0.021	-0.023	26.398	0.011	0.011	0.000	0.000	0.000	0.000
42	A	59	ILE	0	-0.068	-0.022	20.727	0.017	0.017	0.000	0.000	0.000	0.000
43	A	60	LYS	1	0.965	0.992	21.421	0.057	0.057	0.000	0.000	0.000	0.000
44	A	61	THR	0	0.038	0.016	16.789	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	62	HIS	0	-0.008	-0.028	11.254	0.099	0.099	0.000	0.000	0.000	0.000
46	A	63	LEU	0	0.020	0.016	15.233	0.005	0.005	0.000	0.000	0.000	0.000
47	A	64	VAL	0	-0.099	-0.027	17.066	0.033	0.033	0.000	0.000	0.000	0.000
48	A	65	GLU	-1	-0.944	-0.998	18.007	-0.171	-0.171	0.000	0.000	0.000	0.000
49	A	66	TYR	0	0.012	0.000	13.196	0.029	0.029	0.000	0.000	0.000	0.000
50	A	67	ILE	0	0.005	0.012	15.543	0.049	0.049	0.000	0.000	0.000	0.000
51	A	68	PRO	0	-0.028	0.019	14.939	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	69	PRO	0	0.014	-0.020	12.638	0.061	0.061	0.000	0.000	0.000	0.000
53	A	70	ARG	1	0.971	0.987	8.236	0.890	0.890	0.000	0.000	0.000	0.000
54	A	71	THR	0	0.028	0.030	9.541	-0.191	-0.191	0.000	0.000	0.000	0.000
55	A	72	LEU	0	-0.016	0.008	10.795	0.012	0.012	0.000	0.000	0.000	0.000
56	A	73	LYS	1	0.950	0.999	13.500	0.168	0.168	0.000	0.000	0.000	0.000
57	A	74	VAL	0	0.036	-0.008	12.918	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	75	ILE	0	-0.039	-0.009	16.080	0.049	0.049	0.000	0.000	0.000	0.000
59	A	76	PRO	0	-0.006	-0.008	16.316	0.000	0.000	0.000	0.000	0.000	0.000
60	A	77	LEU	0	-0.005	-0.006	15.242	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	78	LYS	1	0.934	0.986	15.616	-0.094	-0.094	0.000	0.000	0.000	0.000
62	A	79	MET	0	0.024	0.015	11.745	-0.060	-0.060	0.000	0.000	0.000	0.000
63	A	80	PHE	0	0.010	0.007	15.058	0.030	0.030	0.000	0.000	0.000	0.000
64	A	81	PRO	0	0.019	0.027	14.138	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	82	LEU	0	-0.029	-0.053	14.850	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	83	GLU	-1	-0.876	-0.933	9.952	0.035	0.035	0.000	0.000	0.000	0.000
67	A	84	VAL	0	-0.054	-0.033	14.125	0.008	0.008	0.000	0.000	0.000	0.000
68	A	85	VAL	0	0.007	-0.010	15.739	-0.043	-0.043	0.000	0.000	0.000	0.000
69	A	86	VAL	0	-0.015	-0.003	17.889	0.026	0.026	0.000	0.000	0.000	0.000
70	A	87	ARG	1	0.823	0.892	18.544	0.074	0.074	0.000	0.000	0.000	0.000
71	A	88	LEU	0	0.011	-0.004	22.309	0.013	0.013	0.000	0.000	0.000	0.000
72	A	89	LYS	1	0.887	0.953	23.882	0.165	0.165	0.000	0.000	0.000	0.000
73	A	90	LYS	1	0.862	0.968	24.122	0.062	0.062	0.000	0.000	0.000	0.000
74	A	91	ALA	0	0.107	0.048	21.731	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	92	GLY	0	0.010	-0.008	19.656	0.010	0.010	0.000	0.000	0.000	0.000
76	A	93	SER	0	0.024	-0.016	18.943	0.013	0.013	0.000	0.000	0.000	0.000
77	A	94	PHE	0	0.001	0.020	20.899	0.012	0.012	0.000	0.000	0.000	0.000
78	A	95	VAL	0	0.051	0.036	23.790	0.008	0.008	0.000	0.000	0.000	0.000
79	A	96	ARG	1	0.898	0.963	18.572	0.058	0.058	0.000	0.000	0.000	0.000
80	A	97	ARG	1	0.773	0.870	21.943	0.033	0.033	0.000	0.000	0.000	0.000
81	A	98	TYR	0	0.000	-0.004	25.389	0.009	0.009	0.000	0.000	0.000	0.000
82	A	99	GLY	0	0.012	0.028	28.561	0.000	0.000	0.000	0.000	0.000	0.000
83	A	100	GLY	0	-0.029	-0.029	29.361	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	101	ALA	0	0.004	-0.001	30.419	0.000	0.000	0.000	0.000	0.000	0.000
85	A	102	GLU	-1	-0.922	-0.979	23.869	-0.122	-0.122	0.000	0.000	0.000	0.000
86	A	103	GLY	0	-0.004	-0.018	26.418	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	104	GLU	-1	-0.977	-0.982	27.349	-0.073	-0.073	0.000	0.000	0.000	0.000
88	A	105	ASP	-1	-0.860	-0.932	28.619	-0.127	-0.127	0.000	0.000	0.000	0.000
89	A	106	LEU	0	-0.035	-0.022	26.047	0.011	0.011	0.000	0.000	0.000	0.000
90	A	107	PRO	0	-0.026	-0.011	29.681	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	108	VAL	0	-0.010	-0.004	29.607	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	109	PRO	0	-0.012	-0.009	24.772	0.001	0.001	0.000	0.000	0.000	0.000
93	A	110	LEU	0	0.003	0.021	24.473	0.010	0.010	0.000	0.000	0.000	0.000
94	A	111	VAL	0	-0.027	-0.015	21.296	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	112	GLU	-1	-0.765	-0.857	20.447	-0.034	-0.034	0.000	0.000	0.000	0.000
96	A	113	PHE	0	-0.004	-0.005	19.090	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	114	PHE	0	0.003	0.005	15.687	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	115	ILE	0	0.021	0.016	16.041	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	116	LYS	1	0.859	0.955	8.502	-0.320	-0.320	0.000	0.000	0.000	0.000
100	A	117	ASP	-1	-0.875	-0.962	13.370	0.321	0.321	0.000	0.000	0.000	0.000
101	A	118	ASP	-1	-0.876	-0.940	11.173	0.387	0.387	0.000	0.000	0.000	0.000
102	A	119	GLU	-1	-0.997	-0.983	13.279	0.245	0.245	0.000	0.000	0.000	0.000
103	A	120	ARG	1	0.861	0.936	16.230	-0.235	-0.235	0.000	0.000	0.000	0.000
104	A	121	HIS	0	-0.070	-0.036	15.705	-0.050	-0.050	0.000	0.000	0.000	0.000
105	A	122	ASP	-1	-0.865	-0.926	12.739	0.210	0.210	0.000	0.000	0.000	0.000
106	A	123	PRO	0	-0.009	0.009	15.917	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	124	MET	0	-0.028	-0.029	19.341	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	125	VAL	0	-0.045	-0.010	20.701	0.006	0.006	0.000	0.000	0.000	0.000
109	A	126	CYS	0	-0.011	-0.014	23.226	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	127	VAL	0	0.066	0.009	25.862	0.009	0.009	0.000	0.000	0.000	0.000
111	A	128	ASP	-1	-0.887	-0.959	27.322	0.032	0.032	0.000	0.000	0.000	0.000
112	A	129	HIS	0	0.034	0.023	25.198	0.001	0.001	0.000	0.000	0.000	0.000
113	A	130	LEU	0	0.013	0.002	21.197	0.010	0.010	0.000	0.000	0.000	0.000
114	A	131	GLU	-1	-0.816	-0.906	24.773	0.047	0.047	0.000	0.000	0.000	0.000
115	A	132	ILE	0	-0.034	-0.009	27.987	0.007	0.007	0.000	0.000	0.000	0.000
116	A	133	LEU	0	-0.039	-0.029	23.199	0.006	0.006	0.000	0.000	0.000	0.000
117	A	134	GLY	0	-0.028	-0.002	25.092	0.013	0.013	0.000	0.000	0.000	0.000
118	A	135	ILE	0	-0.047	-0.009	20.117	0.007	0.007	0.000	0.000	0.000	0.000
119	A	136	ALA	0	-0.027	-0.030	22.228	0.000	0.000	0.000	0.000	0.000	0.000
120	A	137	THR	0	0.026	0.016	24.286	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	138	LYS	1	0.920	0.948	27.141	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	139	LYS	1	0.994	1.005	28.672	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	140	GLN	0	0.019	0.021	23.972	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	141	ALA	0	0.050	0.023	23.770	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	142	GLU	-1	-0.932	-0.966	24.674	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	143	LYS	1	0.936	0.956	24.639	0.034	0.034	0.000	0.000	0.000	0.000
127	A	144	MET	0	-0.036	-0.015	20.001	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	145	LYS	1	0.974	0.996	21.820	0.020	0.020	0.000	0.000	0.000	0.000
129	A	146	GLU	-1	-0.929	-0.961	24.114	-0.060	-0.060	0.000	0.000	0.000	0.000
130	A	147	ALA	0	-0.037	-0.010	21.729	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	148	ALA	0	0.058	0.033	20.080	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	149	VAL	0	0.017	0.029	21.002	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	150	LYS	1	0.954	0.976	24.079	0.100	0.100	0.000	0.000	0.000	0.000
134	A	151	ILE	0	-0.001	0.003	18.233	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	152	THR	0	0.049	0.006	20.604	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	153	LEU	0	-0.023	0.001	21.501	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	154	ALA	0	0.005	0.007	23.212	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	155	LEU	0	0.016	-0.008	16.968	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	156	LYS	1	0.905	0.954	21.571	0.138	0.138	0.000	0.000	0.000	0.000
140	A	157	GLU	-1	-0.937	-0.973	23.670	-0.172	-0.172	0.000	0.000	0.000	0.000
141	A	158	PHE	0	-0.047	-0.026	20.017	0.003	0.003	0.000	0.000	0.000	0.000
142	A	159	PHE	0	0.054	0.000	17.319	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	160	GLU	-1	-0.926	-0.958	23.273	-0.160	-0.160	0.000	0.000	0.000	0.000
144	A	161	ARG	1	0.915	0.966	26.618	0.216	0.216	0.000	0.000	0.000	0.000
145	A	162	ALA	0	0.014	0.013	24.508	0.006	0.006	0.000	0.000	0.000	0.000
146	A	163	ASN	0	-0.041	-0.019	26.318	0.004	0.004	0.000	0.000	0.000	0.000
147	A	164	PHE	0	0.015	0.000	21.314	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	165	GLU	-1	-0.827	-0.920	23.465	-0.173	-0.173	0.000	0.000	0.000	0.000
149	A	166	LEU	0	-0.010	-0.002	17.868	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	167	TRP	0	-0.080	-0.061	20.017	0.028	0.028	0.000	0.000	0.000	0.000
151	A	168	ASP	-1	-0.901	-0.969	17.618	-0.197	-0.197	0.000	0.000	0.000	0.000
152	A	169	ILE	0	-0.018	-0.015	14.300	-0.051	-0.051	0.000	0.000	0.000	0.000
153	A	170	LYS	1	0.881	0.974	8.611	0.352	0.352	0.000	0.000	0.000	0.000
154	A	171	TYR	0	-0.016	-0.025	12.707	-0.084	-0.084	0.000	0.000	0.000	0.000
155	A	172	GLU	-1	-0.826	-0.921	9.560	0.043	0.043	0.000	0.000	0.000	0.000
156	A	173	PHE	0	0.030	0.002	13.456	-0.045	-0.045	0.000	0.000	0.000	0.000
157	A	174	GLY	0	0.062	0.012	16.062	0.043	0.043	0.000	0.000	0.000	0.000
158	A	175	LEU	0	-0.069	-0.028	17.422	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	176	ASP	-1	-0.769	-0.885	20.090	0.019	0.019	0.000	0.000	0.000	0.000
160	A	177	LYS	1	0.876	0.925	21.587	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	178	ASP	-1	-0.899	-0.946	24.148	0.014	0.014	0.000	0.000	0.000	0.000
162	A	179	GLY	0	-0.059	-0.016	24.669	0.001	0.001	0.000	0.000	0.000	0.000
163	A	180	ASN	0	-0.065	-0.040	24.953	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	181	VAL	0	-0.018	-0.016	20.806	0.004	0.004	0.000	0.000	0.000	0.000
165	A	182	VAL	0	-0.051	-0.009	17.849	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	183	LEU	0	-0.018	-0.012	14.831	0.018	0.018	0.000	0.000	0.000	0.000
167	A	184	GLY	0	0.039	-0.005	13.388	0.008	0.008	0.000	0.000	0.000	0.000
168	A	185	ASP	-1	-0.869	-0.929	7.139	-0.679	-0.679	0.000	0.000	0.000	0.000
169	A	186	GLU	-1	-0.834	-0.921	5.333	-2.687	-2.687	0.000	0.000	0.000	0.000
170	A	187	ILE	0	-0.003	0.005	9.617	0.116	0.116	0.000	0.000	0.000	0.000
171	A	188	SER	0	-0.003	-0.021	7.516	0.052	0.052	0.000	0.000	0.000	0.000
172	A	189	PRO	0	0.023	0.001	9.690	0.102	0.102	0.000	0.000	0.000	0.000
173	A	190	ASP	-1	-0.820	-0.928	5.179	-2.481	-2.443	-0.001	-0.001	-0.036	0.000
174	A	191	THR	0	-0.089	-0.024	8.237	0.182	0.182	0.000	0.000	0.000	0.000
175	A	192	PHE	0	0.047	0.021	10.663	0.120	0.120	0.000	0.000	0.000	0.000
176	A	193	ARG	1	0.896	0.966	13.813	0.221	0.221	0.000	0.000	0.000	0.000
177	A	194	LEU	0	0.001	0.002	16.366	0.033	0.033	0.000	0.000	0.000	0.000
178	A	195	ARG	1	0.920	0.961	17.102	0.274	0.274	0.000	0.000	0.000	0.000
179	A	196	LYS	1	0.964	1.017	21.428	0.240	0.240	0.000	0.000	0.000	0.000
180	A	197	LYS	1	0.909	0.949	24.201	0.193	0.193	0.000	0.000	0.000	0.000
181	A	198	GLY	0	0.020	0.014	27.474	0.003	0.003	0.000	0.000	0.000	0.000
182	A	199	GLU	-1	-0.956	-0.988	22.794	-0.257	-0.257	0.000	0.000	0.000	0.000
183	A	200	ILE	0	-0.002	0.004	27.114	0.006	0.006	0.000	0.000	0.000	0.000
184	A	201	PHE	0	-0.013	-0.012	21.688	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	202	ASP	-1	-0.788	-0.893	25.585	-0.134	-0.134	0.000	0.000	0.000	0.000
186	A	203	LYS	1	0.956	0.969	25.460	0.088	0.088	0.000	0.000	0.000	0.000
187	A	204	ASP	-1	-0.929	-0.979	25.717	-0.144	-0.144	0.000	0.000	0.000	0.000
188	A	205	VAL	0	-0.010	-0.006	22.850	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	206	TYR	0	0.009	0.013	18.055	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	207	ARG	1	0.972	0.962	20.986	0.113	0.113	0.000	0.000	0.000	0.000
191	A	208	ARG	1	0.973	1.003	22.177	0.215	0.215	0.000	0.000	0.000	0.000
192	A	209	ASP	-1	-0.873	-0.955	18.956	-0.363	-0.363	0.000	0.000	0.000	0.000
193	A	210	LEU	0	-0.036	0.010	17.611	-0.032	-0.032	0.000	0.000	0.000	0.000
194	A	211	GLY	0	-0.015	-0.007	17.709	0.000	0.000	0.000	0.000	0.000	0.000
195	A	212	ASP	-1	-0.876	-0.932	16.151	-0.518	-0.518	0.000	0.000	0.000	0.000
196	A	213	PRO	0	0.044	0.015	11.760	-0.037	-0.037	0.000	0.000	0.000	0.000
197	A	214	LEU	0	-0.027	-0.038	9.676	-0.089	-0.089	0.000	0.000	0.000	0.000
198	A	215	LYS	1	0.832	0.925	12.464	0.317	0.317	0.000	0.000	0.000	0.000
199	A	216	LYS	1	0.969	0.992	11.376	0.707	0.707	0.000	0.000	0.000	0.000
200	A	217	TYR	0	-0.058	-0.031	7.670	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	218	ARG	1	0.875	0.944	12.331	0.541	0.541	0.000	0.000	0.000	0.000
202	A	219	GLU	-1	-0.839	-0.916	15.250	-0.365	-0.365	0.000	0.000	0.000	0.000
203	A	220	VAL	0	-0.006	0.002	13.986	0.036	0.036	0.000	0.000	0.000	0.000
204	A	221	LEU	0	-0.019	0.008	13.751	0.036	0.036	0.000	0.000	0.000	0.000
205	A	222	GLU	-1	-0.942	-0.985	15.762	-0.373	-0.373	0.000	0.000	0.000	0.000
206	A	223	LEU	0	-0.032	0.003	18.869	0.048	0.048	0.000	0.000	0.000	0.000
207	A	224	CYS	0	-0.040	-0.031	17.125	0.030	0.030	0.000	0.000	0.000	0.000
208	A	225	ARG	1	0.838	0.903	17.428	0.566	0.566	0.000	0.000	0.000	0.000
209	A	226	SER	0	0.029	-0.001	21.007	0.038	0.038	0.000	0.000	0.000	0.000
210	A	227	LEU	0	0.048	0.019	22.631	0.025	0.025	0.000	0.000	0.000	0.000
211	A	228	ASN	0	-0.184	-0.071	21.573	0.039	0.039	0.000	0.000	0.000	0.000
212	A	229	SER	0	-0.032	-0.028	23.674	0.019	0.019	0.000	0.000	0.000	0.000
213	A	230	GLN	0	-0.061	-0.004	23.393	0.017	0.017	0.000	0.000	0.000	0.000

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