FMO DATABASE

FMODB ID: M34QZ

Calculation Name: 3KF8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KF8

Chain ID: A

ChEMBL ID:

UniProt ID: C5M4J8

Base Structure: X-ray

Registration Date: 2023-06-19

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2520803.799218
FMO2-HF: Nuclear repulsion	2436822.57834
FMO2-HF: Total energy	-83981.220878
FMO2-MP2: Total energy	-84233.29492

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:LEU)

Summations of interaction energy for fragment #1(A:7:LEU)

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.
-2.625	-0.028	0.085	-1.043	-1.639	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.028

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	PRO	0	-0.005	-0.013	3.790	-0.669	1.041	-0.017	-0.817	-0.876	0.001
4	A	10	LYS	1	0.968	0.991	2.888	-2.052	-1.165	0.102	-0.226	-0.763	0.002
5	A	11	THR	0	0.031	0.014	7.396	-0.053	-0.053	0.000	0.000	0.000	0.000
6	A	12	LYS	1	0.932	0.967	11.150	0.064	0.064	0.000	0.000	0.000	0.000
7	A	13	ILE	0	0.039	0.022	13.405	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.967	-0.980	17.222	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	15	TRP	0	0.008	0.009	17.434	0.000	0.000	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.025	0.019	22.063	0.006	0.006	0.000	0.000	0.000	0.000
11	A	17	PRO	0	-0.036	-0.029	22.263	0.004	0.004	0.000	0.000	0.000	0.000
12	A	18	GLY	0	0.036	-0.001	23.687	0.004	0.004	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.924	-0.949	23.608	0.053	0.053	0.000	0.000	0.000	0.000
14	A	20	ASN	0	-0.061	-0.034	25.143	0.004	0.004	0.000	0.000	0.000	0.000
15	A	21	HIS	0	0.075	0.041	21.511	0.001	0.001	0.000	0.000	0.000	0.000
16	A	22	ILE	0	-0.019	-0.009	23.902	0.005	0.005	0.000	0.000	0.000	0.000
17	A	23	CYS	0	-0.034	-0.003	26.836	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	24	LEU	0	-0.008	-0.011	30.469	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	25	LYS	1	0.957	0.986	28.818	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	26	THR	0	0.004	0.000	30.672	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	27	PRO	0	-0.036	-0.014	30.956	0.004	0.004	0.000	0.000	0.000	0.000
22	A	28	PHE	0	-0.040	-0.017	30.659	0.002	0.002	0.000	0.000	0.000	0.000
23	A	29	LYS	1	0.924	0.970	27.681	-0.060	-0.060	0.000	0.000	0.000	0.000
24	A	30	ASN	0	0.051	0.017	24.850	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	31	PHE	0	0.005	0.011	27.364	0.005	0.005	0.000	0.000	0.000	0.000
26	A	32	TYR	0	0.041	0.031	22.587	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	33	VAL	0	0.060	0.041	25.995	0.000	0.000	0.000	0.000	0.000	0.000
28	A	34	ILE	0	0.071	0.021	27.091	0.003	0.003	0.000	0.000	0.000	0.000
29	A	35	GLU	-1	-0.905	-0.952	25.272	0.004	0.004	0.000	0.000	0.000	0.000
30	A	36	LEU	0	-0.018	-0.023	21.071	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	37	PHE	0	-0.019	-0.001	23.259	0.009	0.009	0.000	0.000	0.000	0.000
32	A	38	HIS	0	0.001	0.010	21.170	0.003	0.003	0.000	0.000	0.000	0.000
33	A	39	GLN	0	-0.049	-0.033	17.623	0.016	0.016	0.000	0.000	0.000	0.000
34	A	40	ALA	0	-0.016	0.015	20.183	0.019	0.019	0.000	0.000	0.000	0.000
35	A	41	PRO	0	-0.016	-0.006	20.346	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.056	-0.051	22.077	0.000	0.000	0.000	0.000	0.000	0.000
37	A	43	PHE	0	-0.046	-0.023	25.193	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	44	ASP	-1	-0.875	-0.934	25.581	0.028	0.028	0.000	0.000	0.000	0.000
39	A	45	LYS	1	0.934	0.978	23.885	-0.106	-0.106	0.000	0.000	0.000	0.000
40	A	46	THR	0	0.000	-0.007	27.869	0.000	0.000	0.000	0.000	0.000	0.000
41	A	47	ILE	0	-0.024	0.002	28.021	0.007	0.007	0.000	0.000	0.000	0.000
42	A	48	PRO	0	-0.054	-0.023	30.552	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	49	LEU	0	0.013	0.004	32.382	0.005	0.005	0.000	0.000	0.000	0.000
44	A	50	PHE	0	-0.008	0.002	35.364	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	51	ILE	0	0.013	-0.004	38.387	0.000	0.000	0.000	0.000	0.000	0.000
46	A	52	SER	0	-0.027	0.002	40.667	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	53	ASP	-1	-0.807	-0.898	35.729	0.066	0.066	0.000	0.000	0.000	0.000
48	A	54	ILE	0	-0.021	0.006	37.264	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	55	ASN	0	-0.002	-0.025	38.718	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	56	ASN	0	-0.056	-0.025	39.585	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	57	SER	0	-0.046	-0.017	36.169	0.000	0.000	0.000	0.000	0.000	0.000
52	A	58	PRO	0	-0.036	-0.017	35.935	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	59	ASN	0	0.011	0.019	38.725	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	60	LEU	0	0.053	0.012	35.368	0.000	0.000	0.000	0.000	0.000	0.000
55	A	61	TYR	0	-0.018	-0.067	38.225	0.000	0.000	0.000	0.000	0.000	0.000
56	A	62	GLY	0	-0.038	-0.045	40.533	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	63	ILE	0	-0.100	-0.048	33.952	0.002	0.002	0.000	0.000	0.000	0.000
58	A	64	TYR	0	-0.029	-0.038	30.111	0.001	0.001	0.000	0.000	0.000	0.000
59	A	65	ASN	0	0.007	0.013	36.190	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	66	TYR	0	0.059	0.003	35.931	0.001	0.001	0.000	0.000	0.000	0.000
61	A	67	ILE	0	0.017	0.023	33.607	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	68	ALA	0	0.017	-0.010	36.997	0.000	0.000	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.858	-0.845	38.426	0.009	0.009	0.000	0.000	0.000	0.000
64	A	70	HIS	0	-0.036	-0.015	36.047	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.050	-0.034	33.024	0.001	0.001	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.905	0.958	36.655	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	73	HIS	0	0.036	0.025	33.449	0.002	0.002	0.000	0.000	0.000	0.000
68	A	74	VAL	0	-0.015	0.008	32.386	0.003	0.003	0.000	0.000	0.000	0.000
69	A	75	VAL	0	0.001	0.026	34.384	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	76	LEU	0	0.005	0.005	30.595	0.003	0.003	0.000	0.000	0.000	0.000
71	A	77	VAL	0	0.048	0.028	31.600	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	78	ASN	0	-0.026	-0.022	29.534	0.000	0.000	0.000	0.000	0.000	0.000
73	A	79	ASN	0	-0.063	-0.058	25.862	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	80	TYR	0	0.018	0.000	23.575	0.000	0.000	0.000	0.000	0.000	0.000
75	A	81	PRO	0	-0.028	0.008	26.573	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	82	VAL	0	0.013	-0.012	28.780	0.004	0.004	0.000	0.000	0.000	0.000
77	A	83	ASN	0	-0.015	0.000	30.061	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	84	GLN	0	0.067	0.038	30.060	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	85	ILE	0	0.014	-0.001	32.663	0.006	0.006	0.000	0.000	0.000	0.000
80	A	86	ASN	0	0.061	0.046	34.428	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	87	ILE	0	-0.029	-0.020	36.293	0.004	0.004	0.000	0.000	0.000	0.000
82	A	88	PHE	0	0.046	0.001	39.268	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	89	GLY	0	0.035	0.005	41.894	0.000	0.000	0.000	0.000	0.000	0.000
84	A	90	LYS	1	0.914	0.965	45.381	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	91	ILE	0	0.010	0.017	49.108	0.000	0.000	0.000	0.000	0.000	0.000
86	A	92	VAL	0	-0.011	-0.018	51.215	0.000	0.000	0.000	0.000	0.000	0.000
87	A	93	TYR	0	-0.026	-0.019	53.262	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	94	GLU	-1	-0.729	-0.820	53.702	0.023	0.023	0.000	0.000	0.000	0.000
89	A	95	GLN	0	-0.032	-0.024	55.439	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	96	TYR	0	0.004	-0.030	55.850	0.000	0.000	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.880	0.937	55.110	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	98	GLU	-1	-0.901	-0.959	57.560	0.012	0.012	0.000	0.000	0.000	0.000
93	A	99	LYS	1	0.914	0.975	54.252	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	100	GLU	-1	-0.855	-0.915	59.268	0.006	0.006	0.000	0.000	0.000	0.000
95	A	101	PHE	0	-0.054	-0.031	55.564	0.000	0.000	0.000	0.000	0.000	0.000
96	A	102	ASN	0	-0.027	-0.017	59.712	0.000	0.000	0.000	0.000	0.000	0.000
97	A	103	GLY	0	0.002	0.004	60.217	0.000	0.000	0.000	0.000	0.000	0.000
98	A	104	VAL	0	-0.053	-0.023	55.926	0.000	0.000	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.822	-0.893	58.990	0.007	0.007	0.000	0.000	0.000	0.000
100	A	106	GLU	-1	-0.921	-0.960	53.577	0.008	0.008	0.000	0.000	0.000	0.000
101	A	107	SER	0	-0.021	-0.009	55.487	0.000	0.000	0.000	0.000	0.000	0.000
102	A	108	TYR	0	-0.127	-0.083	49.914	0.001	0.001	0.000	0.000	0.000	0.000
103	A	109	VAL	0	-0.019	-0.012	51.838	0.000	0.000	0.000	0.000	0.000	0.000
104	A	110	ILE	0	-0.049	-0.021	51.303	0.000	0.000	0.000	0.000	0.000	0.000
105	A	111	LEU	0	0.004	-0.007	49.026	0.000	0.000	0.000	0.000	0.000	0.000
106	A	112	VAL	0	-0.012	0.006	49.739	0.000	0.000	0.000	0.000	0.000	0.000
107	A	113	ILE	0	-0.003	0.012	44.940	0.000	0.000	0.000	0.000	0.000	0.000
108	A	114	SER	0	0.016	-0.015	46.976	0.000	0.000	0.000	0.000	0.000	0.000
109	A	115	ASP	-1	-0.764	-0.880	41.559	0.049	0.049	0.000	0.000	0.000	0.000
110	A	116	PHE	0	-0.133	-0.095	44.840	0.001	0.001	0.000	0.000	0.000	0.000
111	A	117	ILE	0	0.045	0.045	40.137	0.000	0.000	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.024	0.021	42.789	0.002	0.002	0.000	0.000	0.000	0.000
113	A	119	ILE	0	-0.032	-0.030	43.878	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	120	ASP	-1	-0.883	-0.938	44.711	0.035	0.035	0.000	0.000	0.000	0.000
115	A	121	SER	0	-0.013	0.027	44.363	0.001	0.001	0.000	0.000	0.000	0.000
116	A	122	LYS	1	0.952	0.951	45.392	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	123	ILE	0	0.052	0.038	42.452	0.000	0.000	0.000	0.000	0.000	0.000
118	A	124	ARG	1	0.791	0.891	46.467	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	125	VAL	0	0.010	0.006	44.509	0.001	0.001	0.000	0.000	0.000	0.000
120	A	126	ARG	1	0.830	0.881	46.433	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	127	LEU	0	-0.017	-0.001	45.966	0.001	0.001	0.000	0.000	0.000	0.000
122	A	128	SER	0	0.098	0.040	48.374	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	129	GLN	0	0.051	-0.018	50.476	0.001	0.001	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.948	-0.953	50.370	0.013	0.013	0.000	0.000	0.000	0.000
125	A	131	GLN	0	0.086	0.043	44.612	0.000	0.000	0.000	0.000	0.000	0.000
126	A	132	PHE	0	-0.022	-0.009	48.578	0.002	0.002	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.969	0.961	50.845	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.967	-0.960	48.499	0.019	0.019	0.000	0.000	0.000	0.000
129	A	135	VAL	0	-0.038	-0.003	46.600	0.001	0.001	0.000	0.000	0.000	0.000
130	A	136	GLY	0	-0.021	-0.028	49.237	0.002	0.002	0.000	0.000	0.000	0.000
131	A	137	LEU	0	-0.089	-0.027	49.829	0.000	0.000	0.000	0.000	0.000	0.000
132	A	138	THR	0	-0.026	-0.050	53.748	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	139	LEU	0	0.009	0.013	56.448	0.000	0.000	0.000	0.000	0.000	0.000
134	A	140	ASP	-1	-0.809	-0.890	59.086	0.019	0.019	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.842	0.926	59.151	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	142	LYS	1	0.903	0.977	59.487	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	143	ASN	0	-0.007	-0.043	53.962	0.002	0.002	0.000	0.000	0.000	0.000
138	A	144	TYR	0	0.023	0.015	54.211	0.002	0.002	0.000	0.000	0.000	0.000
139	A	145	GLY	0	-0.038	-0.020	53.470	0.000	0.000	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.850	0.941	51.042	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	147	ILE	0	0.007	0.017	45.181	0.000	0.000	0.000	0.000	0.000	0.000
142	A	148	VAL	0	-0.014	-0.006	45.195	0.000	0.000	0.000	0.000	0.000	0.000
143	A	149	GLU	-1	-0.830	-0.936	37.589	0.060	0.060	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.047	-0.038	40.713	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	151	GLU	-1	-0.857	-0.939	34.926	0.052	0.052	0.000	0.000	0.000	0.000
146	A	152	GLY	0	-0.022	-0.019	37.379	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	153	GLU	-1	-0.880	-0.908	36.487	0.022	0.022	0.000	0.000	0.000	0.000
148	A	154	ILE	0	-0.023	-0.009	37.544	0.000	0.000	0.000	0.000	0.000	0.000
149	A	155	TYR	0	0.019	0.013	39.592	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	156	ASN	0	-0.009	-0.009	39.018	0.003	0.003	0.000	0.000	0.000	0.000
151	A	157	TRP	0	0.001	-0.011	42.724	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	158	TYR	0	-0.081	-0.078	37.815	0.001	0.001	0.000	0.000	0.000	0.000
153	A	159	ASP	-1	-0.822	-0.900	44.040	0.014	0.014	0.000	0.000	0.000	0.000
154	A	160	SER	0	0.035	-0.002	44.863	0.001	0.001	0.000	0.000	0.000	0.000
155	A	161	ILE	0	0.030	0.019	45.853	0.000	0.000	0.000	0.000	0.000	0.000
156	A	162	ASN	0	-0.112	-0.061	48.821	0.001	0.001	0.000	0.000	0.000	0.000
157	A	163	VAL	0	0.043	0.049	42.831	0.002	0.002	0.000	0.000	0.000	0.000
158	A	164	SER	0	-0.005	0.003	43.578	0.001	0.001	0.000	0.000	0.000	0.000
159	A	165	LYS	1	0.911	0.961	44.983	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	166	LYS	1	0.920	0.957	41.326	-0.036	-0.036	0.000	0.000	0.000	0.000
161	A	167	PRO	0	-0.029	-0.003	42.841	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	168	ASP	-1	-0.771	-0.851	46.046	0.023	0.023	0.000	0.000	0.000	0.000
163	A	169	ARG	1	0.844	0.899	39.854	-0.035	-0.035	0.000	0.000	0.000	0.000
164	A	170	GLU	-1	-0.821	-0.909	44.244	0.018	0.018	0.000	0.000	0.000	0.000
165	A	171	LEU	0	-0.008	0.011	39.722	0.000	0.000	0.000	0.000	0.000	0.000
166	A	172	LYN	0	-0.018	-0.002	42.093	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	173	VAL	0	-0.020	-0.017	41.618	0.001	0.001	0.000	0.000	0.000	0.000
168	A	174	SER	0	0.014	0.009	38.621	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	175	LYS	1	0.970	0.978	36.950	-0.044	-0.044	0.000	0.000	0.000	0.000
170	A	176	ILE	0	0.012	0.005	41.062	0.002	0.002	0.000	0.000	0.000	0.000
171	A	177	THR	0	0.007	0.009	41.096	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	178	VAL	0	-0.030	-0.016	43.673	0.001	0.001	0.000	0.000	0.000	0.000
173	A	179	LEU	0	-0.030	-0.013	41.440	0.001	0.001	0.000	0.000	0.000	0.000
174	A	180	SER	0	0.011	0.007	45.467	0.000	0.000	0.000	0.000	0.000	0.000
175	A	181	HIS	0	0.042	0.012	49.069	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	182	ARG	1	0.889	0.941	52.338	-0.031	-0.031	0.000	0.000	0.000	0.000
177	A	183	PRO	0	0.025	0.015	52.709	0.001	0.001	0.000	0.000	0.000	0.000
178	A	184	ASP	-1	-0.896	-0.955	51.970	0.041	0.041	0.000	0.000	0.000	0.000
179	A	185	GLY	0	0.042	0.016	49.186	0.000	0.000	0.000	0.000	0.000	0.000
180	A	186	LEU	0	0.034	0.029	47.382	0.002	0.002	0.000	0.000	0.000	0.000
181	A	187	HIS	0	0.017	0.003	45.364	0.003	0.003	0.000	0.000	0.000	0.000
182	A	188	PHE	0	0.054	0.017	43.431	0.003	0.003	0.000	0.000	0.000	0.000
183	A	189	GLU	-1	-0.903	-0.955	42.562	0.046	0.046	0.000	0.000	0.000	0.000
184	A	190	PHE	0	-0.007	-0.008	42.274	0.003	0.003	0.000	0.000	0.000	0.000
185	A	191	GLU	-1	-0.988	-0.973	38.693	0.067	0.067	0.000	0.000	0.000	0.000
186	A	192	GLN	0	0.030	0.013	38.083	0.006	0.006	0.000	0.000	0.000	0.000
187	A	193	TRP	0	-0.013	-0.020	37.797	0.004	0.004	0.000	0.000	0.000	0.000
188	A	194	LYS	1	0.937	0.979	35.651	-0.076	-0.076	0.000	0.000	0.000	0.000
189	A	195	LYS	1	0.922	0.977	32.831	-0.065	-0.065	0.000	0.000	0.000	0.000
190	A	196	ARG	1	0.764	0.873	32.993	-0.056	-0.056	0.000	0.000	0.000	0.000
191	A	197	MET	0	-0.012	-0.008	33.756	0.002	0.002	0.000	0.000	0.000	0.000
192	A	198	GLU	-1	-0.953	-0.976	30.562	0.114	0.114	0.000	0.000	0.000	0.000
193	A	199	PHE	0	0.024	0.009	26.959	0.010	0.010	0.000	0.000	0.000	0.000
194	A	200	ARG	1	0.883	0.919	28.809	-0.069	-0.069	0.000	0.000	0.000	0.000
195	A	201	LYS	1	0.888	0.937	29.670	-0.100	-0.100	0.000	0.000	0.000	0.000
196	A	202	ASN	0	-0.001	-0.005	24.983	0.005	0.005	0.000	0.000	0.000	0.000
197	A	203	ASN	0	-0.064	-0.030	24.289	0.021	0.021	0.000	0.000	0.000	0.000
198	A	204	LEU	0	-0.003	0.016	25.749	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	205	VAL	0	-0.041	-0.004	28.493	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	206	GLU	-1	-0.923	-0.954	23.803	0.160	0.160	0.000	0.000	0.000	0.000
201	A	207	PRO	0	-0.044	-0.011	25.622	0.000	0.000	0.000	0.000	0.000	0.000
202	A	208	TRP	0	0.025	0.008	20.374	0.006	0.006	0.000	0.000	0.000	0.000
203	A	209	VAL	0	0.021	0.003	19.546	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	210	PHE	0	-0.032	-0.013	17.530	0.020	0.020	0.000	0.000	0.000	0.000
205	A	211	ILE	0	0.030	0.001	14.190	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	212	PRO	0	-0.050	-0.021	14.550	0.013	0.013	0.000	0.000	0.000	0.000
207	A	213	THR	0	0.003	0.010	9.030	0.037	0.037	0.000	0.000	0.000	0.000

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