FMO DATABASE

FMODB ID: 2JZ9R

Calculation Name: 5HK8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HK8

Chain ID: A

ChEMBL ID:

UniProt ID: O23512

Base Structure: X-ray

Registration Date: 2023-09-20

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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3028409.112671
FMO2-HF: Nuclear repulsion	2936852.808285
FMO2-HF: Total energy	-91556.304386
FMO2-MP2: Total energy	-91826.27953

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:10:VAL)

Summations of interaction energy for fragment #1(A:10:VAL)

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.
-5.26	0.158	0.814	-2.374	-3.855	-0.016

Interaction energy analysis for fragmet #1(A:10:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.023

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	12	HIS	0	-0.009	0.012	3.045	-2.420	0.059	0.163	-1.190	-1.453	-0.004
4	A	13	PHE	0	0.034	0.022	4.775	0.362	0.453	-0.001	-0.009	-0.080	0.000
5	A	14	VAL	0	0.000	-0.010	7.995	-0.046	-0.046	0.000	0.000	0.000	0.000
6	A	15	PHE	0	0.006	-0.007	10.093	0.071	0.071	0.000	0.000	0.000	0.000
7	A	16	VAL	0	0.007	-0.005	14.002	0.002	0.002	0.000	0.000	0.000	0.000
8	A	17	HIS	0	-0.001	0.012	17.565	0.011	0.011	0.000	0.000	0.000	0.000
9	A	18	GLY	0	0.114	0.047	20.336	0.005	0.005	0.000	0.000	0.000	0.000
10	A	19	ALA	0	0.033	0.008	23.861	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	20	SER	0	-0.011	-0.002	27.287	0.003	0.003	0.000	0.000	0.000	0.000
12	A	21	HIS	0	-0.033	-0.012	23.200	0.001	0.001	0.000	0.000	0.000	0.000
13	A	22	GLY	0	0.047	0.001	22.048	0.002	0.002	0.000	0.000	0.000	0.000
14	A	23	ALA	0	0.017	-0.008	16.945	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	24	TRP	0	0.021	0.000	17.742	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	25	CYS	0	-0.049	-0.012	19.997	0.003	0.003	0.000	0.000	0.000	0.000
17	A	26	TRP	0	0.042	0.016	15.001	0.010	0.010	0.000	0.000	0.000	0.000
18	A	27	TYR	0	-0.058	-0.049	15.495	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	28	LYS	1	0.867	0.952	16.308	0.108	0.108	0.000	0.000	0.000	0.000
20	A	29	LEU	0	0.001	0.002	13.179	0.001	0.001	0.000	0.000	0.000	0.000
21	A	30	THR	0	-0.015	-0.022	10.826	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	31	THR	0	0.054	0.035	10.688	-0.058	-0.058	0.000	0.000	0.000	0.000
23	A	32	LEU	0	-0.048	-0.019	11.973	0.002	0.002	0.000	0.000	0.000	0.000
24	A	33	LEU	0	-0.015	-0.018	8.118	0.023	0.023	0.000	0.000	0.000	0.000
25	A	34	ASP	-1	-0.885	-0.926	7.269	-0.789	-0.789	0.000	0.000	0.000	0.000
26	A	35	ALA	0	-0.075	-0.034	7.655	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	36	ALA	0	-0.073	-0.030	8.433	0.077	0.077	0.000	0.000	0.000	0.000
28	A	37	GLY	0	-0.024	-0.002	5.052	0.136	0.197	-0.001	-0.008	-0.052	0.000
29	A	38	PHE	0	-0.039	-0.026	2.780	-3.096	-1.265	0.427	-0.888	-1.369	-0.011
30	A	39	LYS	1	0.989	1.004	2.925	0.546	1.474	0.226	-0.276	-0.877	-0.001
31	A	40	SER	0	0.021	-0.002	4.251	-0.028	0.000	0.000	-0.003	-0.024	0.000
32	A	41	THR	0	-0.040	-0.028	7.663	0.064	0.064	0.000	0.000	0.000	0.000
33	A	42	SER	0	-0.004	0.004	10.428	0.042	0.042	0.000	0.000	0.000	0.000
34	A	43	VAL	0	-0.015	-0.004	13.939	0.007	0.007	0.000	0.000	0.000	0.000
35	A	44	ASP	-1	-0.799	-0.894	16.702	-0.202	-0.202	0.000	0.000	0.000	0.000
36	A	45	LEU	0	-0.033	-0.024	20.361	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	46	THR	0	-0.033	-0.040	22.383	0.002	0.002	0.000	0.000	0.000	0.000
38	A	47	GLY	0	0.015	-0.001	25.664	0.009	0.009	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.020	-0.005	23.825	0.009	0.009	0.000	0.000	0.000	0.000
40	A	49	GLY	0	0.033	0.014	23.079	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	50	ILE	0	-0.062	-0.019	21.854	0.016	0.016	0.000	0.000	0.000	0.000
42	A	51	SER	0	-0.013	0.014	24.803	0.006	0.006	0.000	0.000	0.000	0.000
43	A	52	LEU	0	0.034	0.003	25.869	0.010	0.010	0.000	0.000	0.000	0.000
44	A	53	ILE	0	-0.035	-0.004	27.689	0.009	0.009	0.000	0.000	0.000	0.000
45	A	54	ASP	-1	-0.806	-0.888	30.060	-0.091	-0.091	0.000	0.000	0.000	0.000
46	A	55	SER	0	0.045	-0.019	30.168	0.001	0.001	0.000	0.000	0.000	0.000
47	A	56	ASN	0	-0.048	-0.043	31.819	0.006	0.006	0.000	0.000	0.000	0.000
48	A	57	ILE	0	-0.025	-0.011	33.603	0.005	0.005	0.000	0.000	0.000	0.000
49	A	58	VAL	0	-0.069	-0.027	29.175	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	59	PHE	0	-0.029	-0.033	32.487	0.001	0.001	0.000	0.000	0.000	0.000
51	A	60	ASP	-1	-0.841	-0.918	31.320	-0.084	-0.084	0.000	0.000	0.000	0.000
52	A	61	SER	0	0.037	0.016	28.013	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	62	ASP	-1	-0.861	-0.941	26.778	-0.117	-0.117	0.000	0.000	0.000	0.000
54	A	63	GLN	0	-0.093	-0.046	26.499	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	64	TYR	0	0.026	0.007	24.996	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	65	ASN	0	0.100	0.064	22.531	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	66	ARG	1	0.965	1.005	21.649	0.125	0.125	0.000	0.000	0.000	0.000
58	A	67	PRO	0	-0.002	-0.001	20.058	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	68	LEU	0	0.023	0.018	16.014	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	69	PHE	0	0.008	-0.023	17.278	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	70	SER	0	-0.019	-0.011	19.011	0.000	0.000	0.000	0.000	0.000	0.000
62	A	71	LEU	0	-0.019	0.003	11.720	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	72	LEU	0	0.009	-0.006	13.385	-0.052	-0.052	0.000	0.000	0.000	0.000
64	A	73	SER	0	-0.020	-0.017	15.350	0.009	0.009	0.000	0.000	0.000	0.000
65	A	74	ASP	-1	-0.948	-0.964	15.280	-0.279	-0.279	0.000	0.000	0.000	0.000
66	A	75	LEU	0	-0.079	-0.024	9.705	-0.070	-0.070	0.000	0.000	0.000	0.000
67	A	76	PRO	0	-0.020	-0.027	9.342	0.075	0.075	0.000	0.000	0.000	0.000
68	A	77	PRO	0	-0.006	-0.008	11.796	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	78	HIS	0	0.017	0.007	9.683	0.048	0.048	0.000	0.000	0.000	0.000
70	A	79	HIS	0	-0.043	-0.007	6.324	0.127	0.127	0.000	0.000	0.000	0.000
71	A	80	LYS	1	0.967	0.995	7.459	0.103	0.103	0.000	0.000	0.000	0.000
72	A	81	VAL	0	-0.035	-0.012	7.629	-0.344	-0.344	0.000	0.000	0.000	0.000
73	A	82	ILE	0	-0.004	0.005	8.427	0.204	0.204	0.000	0.000	0.000	0.000
74	A	83	LEU	0	0.012	0.007	10.543	-0.075	-0.075	0.000	0.000	0.000	0.000
75	A	84	VAL	0	0.025	0.015	12.238	0.058	0.058	0.000	0.000	0.000	0.000
76	A	85	GLY	0	0.031	0.018	14.931	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	86	HIS	0	-0.031	-0.012	18.439	0.008	0.008	0.000	0.000	0.000	0.000
78	A	87	SER	0	0.029	0.026	21.097	0.000	0.000	0.000	0.000	0.000	0.000
79	A	88	ILE	0	0.018	-0.003	24.634	0.000	0.000	0.000	0.000	0.000	0.000
80	A	89	GLY	0	0.031	0.020	21.675	0.000	0.000	0.000	0.000	0.000	0.000
81	A	90	GLY	0	-0.044	-0.026	21.432	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	91	GLY	0	0.062	0.033	22.456	0.002	0.002	0.000	0.000	0.000	0.000
83	A	92	SER	0	-0.030	-0.046	21.368	0.005	0.005	0.000	0.000	0.000	0.000
84	A	93	VAL	0	-0.052	-0.013	17.603	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	94	THR	0	0.061	0.034	19.769	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	95	GLU	-1	-0.878	-0.932	22.402	-0.099	-0.099	0.000	0.000	0.000	0.000
87	A	96	ALA	0	-0.046	-0.041	18.400	0.002	0.002	0.000	0.000	0.000	0.000
88	A	97	LEU	0	-0.023	-0.005	17.976	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	98	CYS	0	-0.049	-0.017	19.835	0.020	0.020	0.000	0.000	0.000	0.000
90	A	99	LYS	1	0.897	0.962	22.094	0.117	0.117	0.000	0.000	0.000	0.000
91	A	100	PHE	0	-0.012	-0.012	17.255	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	101	THR	0	0.029	0.024	17.007	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	102	ASP	-1	-0.898	-0.943	16.213	-0.044	-0.044	0.000	0.000	0.000	0.000
94	A	103	LYS	1	0.830	0.915	13.006	0.281	0.281	0.000	0.000	0.000	0.000
95	A	104	ILE	0	-0.033	-0.012	12.409	-0.101	-0.101	0.000	0.000	0.000	0.000
96	A	105	SER	0	-0.083	-0.046	10.320	0.087	0.087	0.000	0.000	0.000	0.000
97	A	106	MET	0	0.013	0.006	12.008	0.080	0.080	0.000	0.000	0.000	0.000
98	A	107	ALA	0	0.013	0.027	13.691	-0.074	-0.074	0.000	0.000	0.000	0.000
99	A	108	ILE	0	-0.030	-0.027	13.209	0.037	0.037	0.000	0.000	0.000	0.000
100	A	109	TYR	0	-0.015	-0.032	16.816	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	110	LEU	0	-0.016	-0.005	18.735	0.017	0.017	0.000	0.000	0.000	0.000
102	A	111	ALA	0	0.032	0.006	20.707	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	112	ALA	0	-0.046	-0.019	22.115	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	113	SER	0	0.002	-0.005	24.145	0.013	0.013	0.000	0.000	0.000	0.000
105	A	114	MET	0	-0.034	-0.011	23.692	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	115	VAL	0	0.014	0.010	25.460	0.011	0.011	0.000	0.000	0.000	0.000
107	A	116	GLN	0	-0.029	-0.029	27.296	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	117	PRO	0	-0.006	-0.018	26.089	0.000	0.000	0.000	0.000	0.000	0.000
109	A	118	GLY	0	0.010	0.006	29.010	0.007	0.007	0.000	0.000	0.000	0.000
110	A	119	SER	0	-0.072	-0.018	32.030	0.005	0.005	0.000	0.000	0.000	0.000
111	A	135	ILE	0	0.000	0.001	37.791	0.001	0.001	0.000	0.000	0.000	0.000
112	A	136	TRP	0	0.031	0.002	33.030	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	137	GLU	-1	-0.947	-0.977	38.469	-0.057	-0.057	0.000	0.000	0.000	0.000
114	A	138	TYR	0	-0.006	-0.022	38.526	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	139	THR	0	-0.014	0.003	38.373	0.001	0.001	0.000	0.000	0.000	0.000
116	A	140	TYR	0	0.013	-0.005	40.353	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	141	GLY	0	0.013	0.005	40.557	0.002	0.002	0.000	0.000	0.000	0.000
118	A	142	GLU	-1	-0.927	-0.965	41.584	-0.058	-0.058	0.000	0.000	0.000	0.000
119	A	143	GLY	0	0.016	0.014	44.071	0.003	0.003	0.000	0.000	0.000	0.000
120	A	144	THR	0	-0.010	-0.032	46.141	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	145	ASP	-1	-0.936	-0.955	48.004	-0.040	-0.040	0.000	0.000	0.000	0.000
122	A	146	LYS	1	0.922	0.979	44.762	0.046	0.046	0.000	0.000	0.000	0.000
123	A	147	PRO	0	0.014	0.002	41.978	0.000	0.000	0.000	0.000	0.000	0.000
124	A	148	PRO	0	0.001	0.011	39.806	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	149	THR	0	-0.013	-0.021	37.564	0.001	0.001	0.000	0.000	0.000	0.000
126	A	150	GLY	0	0.008	0.013	35.230	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	151	VAL	0	-0.048	-0.021	33.722	0.005	0.005	0.000	0.000	0.000	0.000
128	A	152	LEU	0	0.050	0.026	32.707	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	153	MET	0	-0.023	0.025	33.417	0.005	0.005	0.000	0.000	0.000	0.000
130	A	154	LYS	1	0.943	0.979	35.670	0.045	0.045	0.000	0.000	0.000	0.000
131	A	155	PRO	0	0.061	0.023	36.494	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	156	GLU	-1	-0.926	-0.968	37.281	-0.051	-0.051	0.000	0.000	0.000	0.000
133	A	157	PHE	0	-0.028	-0.022	37.886	0.003	0.003	0.000	0.000	0.000	0.000
134	A	158	ILE	0	0.023	0.008	32.176	0.000	0.000	0.000	0.000	0.000	0.000
135	A	159	ARG	1	0.964	0.983	32.818	0.049	0.049	0.000	0.000	0.000	0.000
136	A	160	HIS	0	-0.022	-0.013	33.515	0.001	0.001	0.000	0.000	0.000	0.000
137	A	161	TYR	0	0.025	0.001	33.691	0.002	0.002	0.000	0.000	0.000	0.000
138	A	162	TYR	0	0.032	0.017	28.886	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	163	TYR	0	-0.029	-0.015	26.511	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	164	SER	0	-0.019	0.012	30.014	0.000	0.000	0.000	0.000	0.000	0.000
141	A	165	GLN	0	-0.048	-0.036	28.948	0.006	0.006	0.000	0.000	0.000	0.000
142	A	166	SER	0	-0.046	-0.038	27.296	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	167	PRO	0	-0.013	-0.002	26.176	0.006	0.006	0.000	0.000	0.000	0.000
144	A	168	LEU	0	0.039	-0.004	29.325	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	169	GLU	-1	-0.921	-0.957	26.905	-0.095	-0.095	0.000	0.000	0.000	0.000
146	A	170	ASP	-1	-0.706	-0.844	25.044	-0.122	-0.122	0.000	0.000	0.000	0.000
147	A	171	VAL	0	-0.037	-0.006	27.498	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	172	THR	0	-0.047	-0.022	30.511	0.001	0.001	0.000	0.000	0.000	0.000
149	A	173	LEU	0	0.006	0.006	23.770	0.000	0.000	0.000	0.000	0.000	0.000
150	A	174	SER	0	0.046	0.009	27.079	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	175	SER	0	-0.090	-0.038	28.374	0.001	0.001	0.000	0.000	0.000	0.000
152	A	176	LYS	1	0.870	0.936	30.380	0.085	0.085	0.000	0.000	0.000	0.000
153	A	177	LEU	0	-0.006	-0.009	24.694	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	178	LEU	0	-0.063	-0.010	27.916	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	179	ARG	1	0.827	0.919	27.397	0.132	0.132	0.000	0.000	0.000	0.000
156	A	180	PRO	0	0.021	0.006	30.573	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	181	ALA	0	0.005	0.018	30.051	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	182	PRO	0	0.048	0.032	29.204	0.007	0.007	0.000	0.000	0.000	0.000
159	A	183	MET	0	-0.023	-0.006	31.989	0.001	0.001	0.000	0.000	0.000	0.000
160	A	184	ARG	1	0.821	0.907	34.259	0.062	0.062	0.000	0.000	0.000	0.000
161	A	185	ALA	0	0.063	0.048	29.871	0.002	0.002	0.000	0.000	0.000	0.000
162	A	186	PHE	0	-0.010	-0.027	27.764	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	187	GLN	0	-0.059	-0.023	31.378	0.003	0.003	0.000	0.000	0.000	0.000
164	A	188	ASP	-1	-0.904	-0.959	31.920	-0.064	-0.064	0.000	0.000	0.000	0.000
165	A	189	LEU	0	-0.060	-0.018	26.289	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	190	ASP	-1	-0.855	-0.936	26.853	-0.074	-0.074	0.000	0.000	0.000	0.000
167	A	191	LYS	1	0.863	0.957	29.260	0.063	0.063	0.000	0.000	0.000	0.000
168	A	192	LEU	0	0.004	-0.007	26.211	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	193	PRO	0	-0.009	-0.001	30.278	0.006	0.006	0.000	0.000	0.000	0.000
170	A	194	PRO	0	0.041	0.011	30.012	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	195	ASN	0	0.025	0.007	24.762	0.006	0.006	0.000	0.000	0.000	0.000
172	A	196	PRO	0	0.026	0.009	26.109	0.001	0.001	0.000	0.000	0.000	0.000
173	A	197	GLU	-1	-0.866	-0.947	21.509	0.029	0.029	0.000	0.000	0.000	0.000
174	A	198	ALA	0	0.015	-0.003	21.480	0.005	0.005	0.000	0.000	0.000	0.000
175	A	199	GLU	-1	-0.865	-0.912	21.996	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	200	LYS	1	0.805	0.920	20.866	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	201	VAL	0	-0.034	0.004	16.201	0.024	0.024	0.000	0.000	0.000	0.000
178	A	202	PRO	0	0.000	0.015	15.843	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	203	ARG	1	0.923	0.960	17.486	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	204	VAL	0	-0.006	-0.011	17.031	0.025	0.025	0.000	0.000	0.000	0.000
181	A	205	TYR	0	0.023	0.010	19.365	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	206	ILE	0	-0.039	-0.033	17.323	0.014	0.014	0.000	0.000	0.000	0.000
183	A	207	LYS	1	0.890	0.920	21.836	0.004	0.004	0.000	0.000	0.000	0.000
184	A	208	THR	0	-0.062	-0.021	24.314	0.003	0.003	0.000	0.000	0.000	0.000
185	A	209	ALA	0	0.009	0.009	26.603	0.001	0.001	0.000	0.000	0.000	0.000
186	A	210	LYS	1	0.884	0.955	29.661	0.031	0.031	0.000	0.000	0.000	0.000
187	A	211	ASP	-1	-0.723	-0.841	28.280	-0.069	-0.069	0.000	0.000	0.000	0.000
188	A	212	ASN	0	-0.044	-0.027	30.853	0.005	0.005	0.000	0.000	0.000	0.000
189	A	213	LEU	0	-0.064	-0.030	30.136	0.001	0.001	0.000	0.000	0.000	0.000
190	A	214	PHE	0	-0.089	-0.030	27.557	0.003	0.003	0.000	0.000	0.000	0.000
191	A	215	ASP	-1	-0.820	-0.932	31.112	-0.027	-0.027	0.000	0.000	0.000	0.000
192	A	216	SER	0	0.059	0.018	31.565	0.000	0.000	0.000	0.000	0.000	0.000
193	A	217	VAL	0	0.013	0.015	32.262	0.002	0.002	0.000	0.000	0.000	0.000
194	A	218	ARG	1	0.942	0.963	32.869	0.036	0.036	0.000	0.000	0.000	0.000
195	A	219	GLN	0	0.016	0.009	27.192	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	220	ASP	-1	-0.814	-0.885	29.431	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	221	LEU	0	-0.002	-0.002	31.488	0.003	0.003	0.000	0.000	0.000	0.000
198	A	222	LEU	0	-0.049	-0.019	27.504	0.001	0.001	0.000	0.000	0.000	0.000
199	A	223	VAL	0	-0.033	-0.014	26.457	0.002	0.002	0.000	0.000	0.000	0.000
200	A	224	GLU	-1	-0.960	-0.985	28.635	0.003	0.003	0.000	0.000	0.000	0.000
201	A	225	ASN	0	-0.036	-0.020	31.933	0.006	0.006	0.000	0.000	0.000	0.000
202	A	226	TRP	0	-0.043	-0.017	24.043	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	227	PRO	0	0.026	0.017	26.906	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	228	PRO	0	-0.044	-0.002	22.417	0.002	0.002	0.000	0.000	0.000	0.000
205	A	229	SER	0	-0.014	-0.012	19.885	0.007	0.007	0.000	0.000	0.000	0.000
206	A	230	GLN	0	0.010	0.045	16.294	0.006	0.006	0.000	0.000	0.000	0.000
207	A	231	LEU	0	0.047	0.023	21.762	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	232	TYR	0	-0.108	-0.083	17.986	0.011	0.011	0.000	0.000	0.000	0.000
209	A	233	VAL	0	0.053	0.017	22.976	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	234	LEU	0	-0.042	-0.025	20.958	0.004	0.004	0.000	0.000	0.000	0.000
211	A	235	GLU	-1	-0.885	-0.964	25.023	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	236	ASP	-1	-0.932	-0.971	27.366	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	237	SER	0	-0.057	-0.043	24.774	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	238	ASP	-1	-0.733	-0.828	26.804	-0.071	-0.071	0.000	0.000	0.000	0.000
215	A	239	HIS	0	-0.041	-0.037	26.719	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	240	SER	0	-0.008	-0.018	24.139	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	241	ALA	0	0.059	0.040	21.130	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	242	PHE	0	-0.012	-0.015	18.561	0.000	0.000	0.000	0.000	0.000	0.000
219	A	243	PHE	0	-0.063	-0.032	20.135	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	244	SER	0	-0.024	-0.029	23.159	0.005	0.005	0.000	0.000	0.000	0.000
221	A	245	VAL	0	-0.018	0.002	22.203	0.009	0.009	0.000	0.000	0.000	0.000
222	A	246	PRO	0	0.043	0.029	18.576	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	247	THR	0	0.026	-0.005	17.747	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	248	THR	0	0.030	0.015	17.932	0.006	0.006	0.000	0.000	0.000	0.000
225	A	249	LEU	0	0.019	0.017	16.489	0.011	0.011	0.000	0.000	0.000	0.000
226	A	250	PHE	0	0.022	-0.005	10.770	0.009	0.009	0.000	0.000	0.000	0.000
227	A	251	ALA	0	0.016	0.008	14.033	0.010	0.010	0.000	0.000	0.000	0.000
228	A	252	TYR	0	-0.034	-0.036	15.814	0.038	0.038	0.000	0.000	0.000	0.000
229	A	253	LEU	0	0.027	0.025	12.086	0.024	0.024	0.000	0.000	0.000	0.000
230	A	254	LEU	0	-0.002	0.009	10.012	0.032	0.032	0.000	0.000	0.000	0.000
231	A	255	ARG	1	0.893	0.948	12.553	0.003	0.003	0.000	0.000	0.000	0.000
232	A	256	ALA	0	0.042	0.011	14.414	0.044	0.044	0.000	0.000	0.000	0.000
233	A	257	VAL	0	-0.005	-0.012	8.047	0.024	0.024	0.000	0.000	0.000	0.000
234	A	258	SER	0	-0.091	-0.041	10.908	0.148	0.148	0.000	0.000	0.000	0.000
235	A	259	PHE	0	-0.083	-0.019	12.638	0.037	0.037	0.000	0.000	0.000	0.000
236	A	260	LEU	0	0.009	0.014	10.741	0.036	0.036	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:10:VAL)