FMO DATABASE

FMODB ID: Z6MKN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3036147.037763
FMO2-HF: Nuclear repulsion	2944589.671687
FMO2-HF: Total energy	-91557.366076
FMO2-MP2: Total energy	-91827.5593

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.
-7.103	-1.211	1.757	-2.783	-4.867	-0.02

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 : -0.024 / 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	0.030	0.020	3.003	-2.777	-0.462	0.221	-1.144	-1.393	-0.003
4	A	13	PHE	0	0.038	0.015	4.649	0.391	0.491	-0.001	-0.013	-0.086	0.000
5	A	14	VAL	0	-0.015	-0.019	8.015	-0.054	-0.054	0.000	0.000	0.000	0.000
6	A	15	PHE	0	0.012	-0.001	9.873	0.072	0.072	0.000	0.000	0.000	0.000
7	A	16	VAL	0	0.002	-0.009	13.832	0.000	0.000	0.000	0.000	0.000	0.000
8	A	17	HIS	0	-0.008	0.001	17.482	0.010	0.010	0.000	0.000	0.000	0.000
9	A	18	GLY	0	0.116	0.056	20.317	0.009	0.009	0.000	0.000	0.000	0.000
10	A	19	ALA	0	0.017	0.002	23.870	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	20	SER	0	-0.017	-0.009	27.250	0.001	0.001	0.000	0.000	0.000	0.000
12	A	21	HIS	0	-0.014	0.012	23.166	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	22	GLY	0	0.070	0.011	21.886	0.006	0.006	0.000	0.000	0.000	0.000
14	A	23	ALA	0	-0.011	-0.009	16.883	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	24	TRP	0	0.030	0.000	17.459	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	25	CYS	0	-0.069	-0.023	19.640	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	26	TRP	0	0.065	0.015	14.931	0.001	0.001	0.000	0.000	0.000	0.000
18	A	27	TYR	0	-0.039	-0.023	15.555	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	28	LYS	1	0.779	0.876	15.866	0.123	0.123	0.000	0.000	0.000	0.000
20	A	29	LEU	0	-0.017	0.004	13.327	0.013	0.013	0.000	0.000	0.000	0.000
21	A	30	THR	0	0.004	-0.008	10.785	0.007	0.007	0.000	0.000	0.000	0.000
22	A	31	THR	0	0.003	-0.002	10.318	-0.079	-0.079	0.000	0.000	0.000	0.000
23	A	32	LEU	0	-0.026	-0.004	11.633	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	33	LEU	0	-0.001	0.001	8.047	0.024	0.024	0.000	0.000	0.000	0.000
25	A	34	ASP	-1	-0.830	-0.907	6.369	-1.051	-1.051	0.000	0.000	0.000	0.000
26	A	35	ALA	0	-0.045	-0.018	7.104	-0.060	-0.060	0.000	0.000	0.000	0.000
27	A	36	ALA	0	-0.055	-0.020	8.399	0.093	0.093	0.000	0.000	0.000	0.000
28	A	37	GLY	0	-0.023	-0.004	4.952	0.185	0.258	-0.001	-0.013	-0.059	0.000
29	A	38	PHE	0	-0.036	-0.021	2.669	-4.210	-1.867	0.720	-1.263	-1.801	-0.016
30	A	39	LYS	1	0.849	0.926	2.666	0.293	1.336	0.814	-0.365	-1.491	-0.001
31	A	40	SER	0	0.023	-0.012	3.932	0.047	0.065	0.004	0.015	-0.037	0.000
32	A	41	THR	0	-0.024	-0.019	7.488	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	42	SER	0	-0.002	0.012	10.131	0.011	0.011	0.000	0.000	0.000	0.000
34	A	43	VAL	0	-0.004	0.007	13.792	0.008	0.008	0.000	0.000	0.000	0.000
35	A	44	ASP	-1	-0.791	-0.880	16.528	-0.194	-0.194	0.000	0.000	0.000	0.000
36	A	45	LEU	0	-0.036	-0.012	20.000	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	46	THR	0	-0.052	-0.050	22.308	0.000	0.000	0.000	0.000	0.000	0.000
38	A	47	GLY	0	0.047	0.010	25.650	0.009	0.009	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.057	-0.007	23.357	0.007	0.007	0.000	0.000	0.000	0.000
40	A	49	GLY	0	0.036	-0.003	23.104	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	50	ILE	0	-0.044	-0.015	21.165	0.015	0.015	0.000	0.000	0.000	0.000
42	A	51	SER	0	-0.009	0.016	24.374	0.007	0.007	0.000	0.000	0.000	0.000
43	A	52	LEU	0	-0.006	-0.009	25.400	0.010	0.010	0.000	0.000	0.000	0.000
44	A	53	ILE	0	-0.014	0.001	27.927	0.009	0.009	0.000	0.000	0.000	0.000
45	A	54	ASP	-1	-0.794	-0.891	29.818	-0.087	-0.087	0.000	0.000	0.000	0.000
46	A	55	SER	0	0.063	-0.013	30.149	0.000	0.000	0.000	0.000	0.000	0.000
47	A	56	ASN	0	-0.079	-0.036	31.608	0.006	0.006	0.000	0.000	0.000	0.000
48	A	57	ILE	0	-0.005	0.000	33.523	0.005	0.005	0.000	0.000	0.000	0.000
49	A	58	VAL	0	-0.063	-0.019	28.710	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	59	PHE	0	-0.009	-0.022	32.057	0.001	0.001	0.000	0.000	0.000	0.000
51	A	60	ASP	-1	-0.765	-0.880	30.646	-0.079	-0.079	0.000	0.000	0.000	0.000
52	A	61	SER	0	0.023	-0.001	27.524	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	62	ASP	-1	-0.782	-0.879	26.391	-0.114	-0.114	0.000	0.000	0.000	0.000
54	A	63	GLN	0	-0.076	-0.054	26.024	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	64	TYR	0	0.009	0.002	24.283	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	65	ASN	0	0.066	0.032	22.439	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	66	ARG	1	0.846	0.922	21.380	0.099	0.099	0.000	0.000	0.000	0.000
58	A	67	PRO	0	0.005	0.000	19.720	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	68	LEU	0	0.008	0.013	15.492	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	69	PHE	0	0.014	-0.003	17.041	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	70	SER	0	-0.034	0.006	18.770	0.012	0.012	0.000	0.000	0.000	0.000
62	A	71	LEU	0	0.011	0.014	11.343	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	72	LEU	0	0.004	-0.005	13.365	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	73	SER	0	-0.007	-0.020	15.458	0.024	0.024	0.000	0.000	0.000	0.000
65	A	74	ASP	-1	-0.902	-0.953	15.515	-0.228	-0.228	0.000	0.000	0.000	0.000
66	A	75	LEU	0	-0.079	-0.014	9.571	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	76	PRO	0	0.018	0.003	9.588	0.069	0.069	0.000	0.000	0.000	0.000
68	A	77	PRO	0	-0.008	-0.008	12.107	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	78	HIS	0	0.018	0.015	10.081	0.057	0.057	0.000	0.000	0.000	0.000
70	A	79	HIS	0	-0.040	-0.015	6.168	0.214	0.214	0.000	0.000	0.000	0.000
71	A	80	LYS	1	0.877	0.940	8.750	-0.101	-0.101	0.000	0.000	0.000	0.000
72	A	81	VAL	0	-0.025	-0.003	7.722	-0.230	-0.230	0.000	0.000	0.000	0.000
73	A	82	ILE	0	-0.010	0.021	8.519	0.192	0.192	0.000	0.000	0.000	0.000
74	A	83	LEU	0	0.015	0.014	10.676	-0.085	-0.085	0.000	0.000	0.000	0.000
75	A	84	VAL	0	0.004	-0.006	12.168	0.043	0.043	0.000	0.000	0.000	0.000
76	A	85	GLY	0	0.033	0.021	14.972	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	86	HIS	0	-0.014	-0.017	18.561	0.008	0.008	0.000	0.000	0.000	0.000
78	A	87	SER	0	0.011	0.009	21.236	0.002	0.002	0.000	0.000	0.000	0.000
79	A	88	ILE	0	0.009	-0.008	24.786	0.001	0.001	0.000	0.000	0.000	0.000
80	A	89	GLY	0	0.024	0.021	22.018	0.003	0.003	0.000	0.000	0.000	0.000
81	A	90	GLY	0	-0.026	-0.013	21.230	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	91	GLY	0	0.076	0.044	22.380	0.002	0.002	0.000	0.000	0.000	0.000
83	A	92	SER	0	-0.066	-0.048	21.266	0.005	0.005	0.000	0.000	0.000	0.000
84	A	93	VAL	0	-0.027	-0.005	17.314	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	94	THR	0	0.032	0.020	19.716	0.001	0.001	0.000	0.000	0.000	0.000
86	A	95	GLU	-1	-0.794	-0.891	22.547	-0.085	-0.085	0.000	0.000	0.000	0.000
87	A	96	ALA	0	-0.027	-0.017	17.999	0.003	0.003	0.000	0.000	0.000	0.000
88	A	97	LEU	0	-0.005	-0.006	18.163	0.000	0.000	0.000	0.000	0.000	0.000
89	A	98	CYS	0	-0.068	-0.024	19.806	0.022	0.022	0.000	0.000	0.000	0.000
90	A	99	LYS	1	0.787	0.906	21.828	0.107	0.107	0.000	0.000	0.000	0.000
91	A	100	PHE	0	0.005	-0.002	17.208	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	101	THR	0	0.028	0.011	17.233	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	102	ASP	-1	-0.914	-0.955	16.835	0.016	0.016	0.000	0.000	0.000	0.000
94	A	103	LYS	1	0.771	0.868	13.279	0.235	0.235	0.000	0.000	0.000	0.000
95	A	104	ILE	0	-0.010	0.002	12.728	-0.074	-0.074	0.000	0.000	0.000	0.000
96	A	105	SER	0	-0.067	-0.042	10.535	0.072	0.072	0.000	0.000	0.000	0.000
97	A	106	MET	0	0.014	0.021	12.104	0.073	0.073	0.000	0.000	0.000	0.000
98	A	107	ALA	0	0.001	0.007	13.949	-0.069	-0.069	0.000	0.000	0.000	0.000
99	A	108	ILE	0	-0.029	-0.017	13.315	0.032	0.032	0.000	0.000	0.000	0.000
100	A	109	TYR	0	-0.003	-0.005	16.935	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	110	LEU	0	-0.015	-0.012	18.342	0.013	0.013	0.000	0.000	0.000	0.000
102	A	111	ALA	0	0.025	0.005	21.082	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	112	ALA	0	-0.047	-0.024	22.577	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	113	SER	0	-0.037	-0.030	24.619	0.013	0.013	0.000	0.000	0.000	0.000
105	A	114	MET	0	-0.005	-0.005	23.982	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	115	VAL	0	-0.004	0.004	25.627	0.008	0.008	0.000	0.000	0.000	0.000
107	A	116	GLN	0	0.006	0.008	27.408	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	117	PRO	0	0.010	0.003	26.281	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	118	GLY	0	-0.013	-0.006	29.275	0.007	0.007	0.000	0.000	0.000	0.000
110	A	119	SER	0	-0.080	-0.035	31.911	0.002	0.002	0.000	0.000	0.000	0.000
111	A	135	ILE	0	0.003	0.028	37.345	0.000	0.000	0.000	0.000	0.000	0.000
112	A	136	TRP	0	0.023	0.006	33.273	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	137	GLU	-1	-0.930	-0.969	38.399	-0.058	-0.058	0.000	0.000	0.000	0.000
114	A	138	TYR	0	0.004	-0.013	38.440	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	139	THR	0	-0.014	0.003	38.154	0.001	0.001	0.000	0.000	0.000	0.000
116	A	140	TYR	0	0.037	0.006	40.190	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	141	GLY	0	0.010	0.001	40.299	0.002	0.002	0.000	0.000	0.000	0.000
118	A	142	GLU	-1	-0.815	-0.884	41.319	-0.053	-0.053	0.000	0.000	0.000	0.000
119	A	143	GLY	0	0.006	0.010	44.024	0.003	0.003	0.000	0.000	0.000	0.000
120	A	144	THR	0	-0.001	-0.024	46.028	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	145	ASP	-1	-0.882	-0.910	47.769	-0.038	-0.038	0.000	0.000	0.000	0.000
122	A	146	LYS	1	0.812	0.899	44.688	0.042	0.042	0.000	0.000	0.000	0.000
123	A	147	PRO	0	0.032	0.011	41.948	0.000	0.000	0.000	0.000	0.000	0.000
124	A	148	PRO	0	0.002	0.007	39.741	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	149	THR	0	-0.025	-0.019	37.384	0.001	0.001	0.000	0.000	0.000	0.000
126	A	150	GLY	0	0.008	0.001	35.096	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	151	VAL	0	-0.036	-0.020	33.695	0.005	0.005	0.000	0.000	0.000	0.000
128	A	152	LEU	0	0.020	0.022	32.613	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	153	MET	0	-0.010	0.008	33.249	0.005	0.005	0.000	0.000	0.000	0.000
130	A	154	LYS	1	0.906	0.948	35.428	0.046	0.046	0.000	0.000	0.000	0.000
131	A	155	PRO	0	0.030	0.010	36.274	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	156	GLU	-1	-0.867	-0.950	37.123	-0.055	-0.055	0.000	0.000	0.000	0.000
133	A	157	PHE	0	-0.026	-0.021	37.593	0.002	0.002	0.000	0.000	0.000	0.000
134	A	158	ILE	0	0.004	0.002	32.106	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	159	ARG	1	0.969	0.976	32.663	0.057	0.057	0.000	0.000	0.000	0.000
136	A	160	HIS	0	-0.027	-0.004	33.737	0.002	0.002	0.000	0.000	0.000	0.000
137	A	161	TYR	0	0.010	-0.005	33.598	0.002	0.002	0.000	0.000	0.000	0.000
138	A	162	TYR	0	0.042	0.013	28.507	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	163	TYR	0	-0.039	-0.018	26.531	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	164	SER	0	0.022	0.023	30.107	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	165	GLN	0	-0.062	-0.038	29.089	0.010	0.010	0.000	0.000	0.000	0.000
142	A	166	SER	0	-0.002	-0.014	27.093	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	167	PRO	0	0.000	0.008	25.643	0.008	0.008	0.000	0.000	0.000	0.000
144	A	168	LEU	0	0.023	-0.003	28.824	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	169	GLU	-1	-0.839	-0.888	25.860	-0.115	-0.115	0.000	0.000	0.000	0.000
146	A	170	ASP	-1	-0.703	-0.837	24.313	-0.143	-0.143	0.000	0.000	0.000	0.000
147	A	171	VAL	0	-0.025	0.005	27.014	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	172	THR	0	-0.036	-0.027	30.207	0.002	0.002	0.000	0.000	0.000	0.000
149	A	173	LEU	0	0.012	0.019	23.412	0.002	0.002	0.000	0.000	0.000	0.000
150	A	174	SER	0	0.043	0.000	27.013	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	175	SER	0	-0.078	-0.045	28.228	0.003	0.003	0.000	0.000	0.000	0.000
152	A	176	LYS	1	0.800	0.885	29.833	0.095	0.095	0.000	0.000	0.000	0.000
153	A	177	LEU	0	0.013	0.014	24.226	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	178	LEU	0	-0.040	-0.007	27.249	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	179	ARG	1	0.795	0.902	27.228	0.132	0.132	0.000	0.000	0.000	0.000
156	A	180	PRO	0	0.012	0.002	30.406	0.001	0.001	0.000	0.000	0.000	0.000
157	A	181	ALA	0	0.017	0.030	29.865	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	182	PRO	0	0.034	0.016	28.753	0.007	0.007	0.000	0.000	0.000	0.000
159	A	183	MET	0	-0.022	-0.003	31.821	0.001	0.001	0.000	0.000	0.000	0.000
160	A	184	ARG	1	0.724	0.853	34.311	0.059	0.059	0.000	0.000	0.000	0.000
161	A	185	ALA	0	0.075	0.046	29.528	0.002	0.002	0.000	0.000	0.000	0.000
162	A	186	PHE	0	0.008	-0.027	27.533	0.000	0.000	0.000	0.000	0.000	0.000
163	A	187	GLN	0	-0.060	-0.023	31.161	0.006	0.006	0.000	0.000	0.000	0.000
164	A	188	ASP	-1	-0.852	-0.921	32.170	-0.050	-0.050	0.000	0.000	0.000	0.000
165	A	189	LEU	0	-0.023	0.010	25.826	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	190	ASP	-1	-0.780	-0.905	26.714	-0.062	-0.062	0.000	0.000	0.000	0.000
167	A	191	LYS	1	0.765	0.898	28.983	0.055	0.055	0.000	0.000	0.000	0.000
168	A	192	LEU	0	-0.024	-0.010	25.933	0.001	0.001	0.000	0.000	0.000	0.000
169	A	193	PRO	0	0.023	0.009	29.906	0.005	0.005	0.000	0.000	0.000	0.000
170	A	194	PRO	0	0.010	0.000	30.092	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	195	ASN	0	0.047	0.021	24.913	0.009	0.009	0.000	0.000	0.000	0.000
172	A	196	PRO	0	0.011	0.002	26.895	0.001	0.001	0.000	0.000	0.000	0.000
173	A	197	GLU	-1	-0.819	-0.890	22.023	0.063	0.063	0.000	0.000	0.000	0.000
174	A	198	ALA	0	0.013	-0.007	21.929	0.007	0.007	0.000	0.000	0.000	0.000
175	A	199	GLU	-1	-0.802	-0.872	22.314	0.013	0.013	0.000	0.000	0.000	0.000
176	A	200	LYS	1	0.751	0.862	21.524	-0.046	-0.046	0.000	0.000	0.000	0.000
177	A	201	VAL	0	-0.042	0.002	16.472	0.025	0.025	0.000	0.000	0.000	0.000
178	A	202	PRO	0	-0.006	0.008	15.880	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	203	ARG	1	0.893	0.930	17.752	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	204	VAL	0	-0.031	-0.025	16.685	0.021	0.021	0.000	0.000	0.000	0.000
181	A	205	TYR	0	0.002	-0.008	19.525	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	206	ILE	0	-0.031	-0.025	17.293	0.012	0.012	0.000	0.000	0.000	0.000
183	A	207	LYS	1	0.874	0.909	21.929	0.007	0.007	0.000	0.000	0.000	0.000
184	A	208	THR	0	-0.046	-0.024	24.578	0.000	0.000	0.000	0.000	0.000	0.000
185	A	209	ALA	0	0.006	0.015	26.954	0.002	0.002	0.000	0.000	0.000	0.000
186	A	210	LYS	1	0.764	0.878	29.965	0.043	0.043	0.000	0.000	0.000	0.000
187	A	211	ASP	-1	-0.738	-0.855	28.410	-0.071	-0.071	0.000	0.000	0.000	0.000
188	A	212	ASN	0	-0.042	-0.031	30.989	0.006	0.006	0.000	0.000	0.000	0.000
189	A	213	LEU	0	-0.077	-0.032	30.236	0.002	0.002	0.000	0.000	0.000	0.000
190	A	214	PHE	0	-0.063	-0.025	27.673	0.002	0.002	0.000	0.000	0.000	0.000
191	A	215	ASP	-1	-0.786	-0.880	30.981	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	216	SER	0	0.045	0.004	31.753	0.001	0.001	0.000	0.000	0.000	0.000
193	A	217	VAL	0	0.018	0.017	32.442	0.002	0.002	0.000	0.000	0.000	0.000
194	A	218	ARG	1	0.879	0.931	32.839	0.036	0.036	0.000	0.000	0.000	0.000
195	A	219	GLN	0	0.013	0.006	27.256	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	220	ASP	-1	-0.787	-0.879	29.510	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	221	LEU	0	0.029	0.021	31.607	0.003	0.003	0.000	0.000	0.000	0.000
198	A	222	LEU	0	0.005	0.005	27.869	0.002	0.002	0.000	0.000	0.000	0.000
199	A	223	VAL	0	-0.043	-0.024	26.515	0.003	0.003	0.000	0.000	0.000	0.000
200	A	224	GLU	-1	-0.963	-0.986	28.898	0.006	0.006	0.000	0.000	0.000	0.000
201	A	225	ASN	0	-0.092	-0.059	32.041	0.004	0.004	0.000	0.000	0.000	0.000
202	A	226	TRP	0	-0.056	-0.047	23.707	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	227	PRO	0	0.027	0.024	26.947	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	228	PRO	0	-0.032	0.001	22.540	0.003	0.003	0.000	0.000	0.000	0.000
205	A	229	SER	0	0.009	-0.002	20.149	0.006	0.006	0.000	0.000	0.000	0.000
206	A	230	GLN	0	-0.021	0.000	16.078	0.002	0.002	0.000	0.000	0.000	0.000
207	A	231	LEU	0	0.021	0.011	21.671	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	232	TYR	0	-0.061	-0.037	18.097	0.006	0.006	0.000	0.000	0.000	0.000
209	A	233	VAL	0	0.037	0.020	23.216	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	234	LEU	0	-0.029	0.001	20.988	0.003	0.003	0.000	0.000	0.000	0.000
211	A	235	GLU	-1	-0.842	-0.951	25.267	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	236	ASP	-1	-0.863	-0.926	27.396	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	237	SER	0	-0.045	-0.039	25.075	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	238	ASP	-1	-0.710	-0.805	26.905	-0.082	-0.082	0.000	0.000	0.000	0.000
215	A	239	HIS	0	-0.034	-0.020	26.775	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	240	SER	0	-0.014	-0.023	24.045	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	241	ALA	0	0.064	0.040	21.245	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	242	PHE	0	-0.014	-0.016	18.434	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	243	PHE	0	-0.068	-0.031	19.948	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	244	SER	0	-0.020	-0.044	23.045	0.003	0.003	0.000	0.000	0.000	0.000
221	A	245	VAL	0	-0.024	0.002	22.211	0.009	0.009	0.000	0.000	0.000	0.000
222	A	246	PRO	0	0.039	0.029	18.013	0.000	0.000	0.000	0.000	0.000	0.000
223	A	247	THR	0	0.031	0.004	17.238	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	248	THR	0	0.016	0.007	17.811	0.004	0.004	0.000	0.000	0.000	0.000
225	A	249	LEU	0	0.023	0.019	16.428	0.012	0.012	0.000	0.000	0.000	0.000
226	A	250	PHE	0	0.018	-0.001	10.783	0.010	0.010	0.000	0.000	0.000	0.000
227	A	251	ALA	0	0.012	0.006	13.908	0.009	0.009	0.000	0.000	0.000	0.000
228	A	252	TYR	0	-0.058	-0.064	16.070	0.042	0.042	0.000	0.000	0.000	0.000
229	A	253	LEU	0	0.030	0.025	11.984	0.028	0.028	0.000	0.000	0.000	0.000
230	A	254	LEU	0	-0.018	0.003	10.068	0.037	0.037	0.000	0.000	0.000	0.000
231	A	255	ARG	1	0.898	0.961	12.484	0.032	0.032	0.000	0.000	0.000	0.000
232	A	256	ALA	0	0.016	0.011	14.286	0.042	0.042	0.000	0.000	0.000	0.000
233	A	257	VAL	0	0.030	0.002	8.108	0.034	0.034	0.000	0.000	0.000	0.000
234	A	258	SER	0	-0.075	-0.038	11.303	0.153	0.153	0.000	0.000	0.000	0.000
235	A	259	PHE	0	-0.068	-0.022	13.137	0.028	0.028	0.000	0.000	0.000	0.000
236	A	260	LEU	0	-0.043	-0.026	10.632	-0.016	-0.016	0.000	0.000	0.000	0.000

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