FMO DATABASE

FMODB ID: QVZZY

Calculation Name: 1HXH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HXH

Chain ID: A

ChEMBL ID:

UniProt ID: P19871

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	253
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3038317.244058
FMO2-HF: Nuclear repulsion	2942658.773334
FMO2-HF: Total energy	-95658.470723
FMO2-MP2: Total energy	-95931.987687

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:1:THR)

Summations of interaction energy for fragment #1(A:1: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.
-5.529	-1.69	0.131	-1.648	-2.322	-0.001

Interaction energy analysis for fragmet #1(A:1:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.002

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	3	ARG	1	0.823	0.893	2.716	3.125	5.568	0.095	-1.104	-1.434	0.002
4	A	4	LEU	0	-0.024	-0.022	4.204	0.926	1.090	0.000	-0.024	-0.140	0.000
5	A	5	GLN	0	0.048	0.036	6.699	0.397	0.397	0.000	0.000	0.000	0.000
6	A	6	GLY	0	-0.061	-0.026	8.538	0.241	0.241	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.814	0.886	10.731	0.844	0.844	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.000	0.010	12.760	-0.091	-0.091	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.027	0.004	14.789	0.056	0.056	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.017	0.006	16.650	0.030	0.030	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.013	-0.010	16.619	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.047	0.031	19.893	0.024	0.024	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.040	0.015	22.770	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.010	-0.010	20.278	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.004	-0.003	19.703	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.032	-0.018	22.003	0.025	0.025	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.035	0.015	22.219	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.037	0.006	19.177	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.054	0.034	18.390	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.010	0.016	16.958	-0.057	-0.057	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.848	-0.928	15.554	-0.427	-0.427	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.010	-0.006	13.849	-0.107	-0.107	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.024	-0.004	13.133	-0.161	-0.161	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.881	0.921	11.663	0.224	0.224	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.029	-0.014	9.373	-0.197	-0.197	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.020	-0.011	8.135	-0.474	-0.474	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.026	-0.008	8.416	-0.444	-0.444	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.008	0.004	5.708	-0.365	-0.365	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.822	-0.899	3.483	-9.641	-8.443	0.037	-0.509	-0.726	-0.003
30	A	30	GLY	0	0.007	0.004	4.830	-0.199	-0.165	-0.001	-0.011	-0.022	0.000
31	A	31	ALA	0	-0.011	0.015	6.005	0.957	0.957	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.852	0.928	9.709	0.509	0.509	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.018	-0.014	11.963	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.035	0.027	14.727	0.065	0.065	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.028	-0.025	17.623	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.018	0.016	20.183	0.025	0.025	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.825	-0.930	23.670	-0.239	-0.239	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.050	0.032	25.906	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.044	-0.019	27.113	0.020	0.020	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.729	-0.847	26.547	-0.146	-0.146	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.018	0.014	26.793	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.002	-0.008	24.603	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.040	-0.002	22.528	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.020	-0.012	21.808	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.014	0.017	21.719	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.005	-0.009	18.357	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.017	0.007	17.725	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.061	-0.020	17.676	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.991	-0.997	16.343	-0.131	-0.131	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.039	-0.010	12.927	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.012	0.024	12.678	-0.069	-0.069	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.913	-0.970	13.984	-0.143	-0.143	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.816	0.908	8.943	1.082	1.082	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.004	0.012	13.063	-0.077	-0.077	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.043	-0.010	15.262	0.070	0.070	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.041	0.034	19.021	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.059	-0.028	21.834	0.022	0.022	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.838	0.869	24.939	0.114	0.114	0.000	0.000	0.000	0.000
59	A	59	HIS	0	0.002	-0.011	26.871	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.807	-0.846	29.219	-0.142	-0.142	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.018	-0.030	27.982	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.044	-0.041	30.916	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.030	-0.022	33.797	0.009	0.009	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.849	-0.943	33.526	-0.143	-0.143	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.023	0.018	34.206	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.815	-0.891	31.372	-0.142	-0.142	0.000	0.000	0.000	0.000
67	A	67	TRP	0	-0.009	-0.015	25.632	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.005	0.004	29.213	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.025	-0.004	30.210	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.004	0.001	24.884	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.003	-0.003	24.809	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.002	0.016	25.365	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.015	-0.013	26.029	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.015	-0.021	20.061	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.028	0.010	21.165	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.904	0.972	22.538	0.129	0.129	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.849	0.920	17.252	0.280	0.280	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.002	-0.009	15.910	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.011	0.014	17.488	-0.045	-0.045	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.001	-0.016	19.886	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.006	-0.002	18.999	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.031	0.012	15.247	-0.046	-0.046	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.003	-0.007	14.047	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.008	0.015	17.514	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.000	-0.009	17.233	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.000	-0.006	20.552	0.018	0.018	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.029	-0.048	21.947	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.029	0.004	23.941	0.016	0.016	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.009	-0.011	26.821	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.064	-0.030	29.812	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.028	0.018	32.345	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.036	-0.024	34.117	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.000	-0.013	37.888	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.005	-0.013	40.085	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.816	-0.894	42.861	-0.079	-0.079	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.043	-0.040	45.097	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.990	-0.974	47.220	-0.058	-0.058	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.050	-0.034	48.895	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.018	0.001	45.735	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.787	0.861	44.507	0.080	0.080	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.072	0.032	45.282	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.841	-0.907	45.260	-0.077	-0.077	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.802	-0.901	41.582	-0.094	-0.094	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.000	0.005	40.011	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.002	-0.015	40.785	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.955	0.985	36.939	0.106	0.106	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.011	-0.009	35.778	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.010	0.006	35.990	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.949	0.977	36.633	0.111	0.111	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.040	-0.028	32.342	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.006	0.013	31.697	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.031	-0.020	31.656	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.899	-0.954	33.542	-0.126	-0.126	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.032	-0.033	30.040	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.014	0.012	28.061	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.001	0.011	30.027	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.024	0.012	31.443	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.039	0.029	27.845	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	CYS	0	-0.074	-0.050	27.205	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.054	-0.011	28.269	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.005	-0.027	29.069	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.022	0.007	25.353	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.020	-0.024	25.333	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.047	-0.016	27.450	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.040	-0.021	24.269	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	MET	0	0.006	0.023	20.473	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.836	0.929	23.774	0.146	0.146	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.985	-0.981	25.621	-0.143	-0.143	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.018	-0.022	20.145	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.016	0.003	20.696	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.000	-0.023	18.177	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.097	-0.051	17.246	0.054	0.054	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.018	0.009	19.144	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.012	-0.015	17.459	0.015	0.015	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.033	-0.001	21.485	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.006	0.007	21.969	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.027	0.004	24.978	0.024	0.024	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.014	-0.005	27.779	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.040	0.021	29.463	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.007	-0.002	31.070	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.009	0.010	32.313	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	TRP	0	-0.041	-0.027	30.685	0.010	0.010	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.030	0.007	34.673	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.000	-0.004	36.707	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.009	-0.009	34.975	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.922	-0.950	39.431	-0.077	-0.077	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.071	0.030	38.427	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.021	-0.022	36.397	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.087	0.063	38.496	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.059	0.020	40.057	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.014	-0.010	29.898	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.045	0.016	35.295	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.010	0.003	36.080	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.043	-0.026	34.846	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.908	0.938	28.486	0.202	0.202	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.019	0.004	32.499	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.027	-0.005	34.687	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.028	0.024	28.927	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.014	-0.021	30.143	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.037	-0.027	31.219	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.010	0.012	31.732	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.003	0.000	26.382	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.887	0.942	29.021	0.163	0.163	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.001	0.010	31.069	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.031	0.021	28.671	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.041	0.029	27.292	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.035	-0.012	28.390	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.026	-0.030	31.662	0.011	0.011	0.000	0.000	0.000	0.000
169	A	169	CYS	0	-0.019	-0.002	26.939	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.987	0.998	28.908	0.152	0.152	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.886	0.937	29.707	0.121	0.121	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.042	-0.014	31.632	0.010	0.010	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.005	0.012	29.536	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.020	0.007	26.471	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.026	0.018	21.934	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.009	-0.011	21.594	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.812	0.922	15.378	0.510	0.510	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.011	0.003	22.203	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.018	-0.013	21.220	0.047	0.047	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.019	0.005	23.729	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.022	0.015	19.473	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.021	0.000	24.023	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.009	0.010	24.120	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.735	-0.828	26.093	-0.136	-0.136	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.026	0.022	28.098	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.002	-0.016	23.515	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.036	-0.048	25.051	0.009	0.009	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.024	0.003	24.566	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.066	0.017	25.545	0.011	0.011	0.000	0.000	0.000	0.000
190	A	190	MET	0	0.027	0.023	28.663	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	MET	0	0.045	0.040	29.825	0.009	0.009	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.007	-0.004	30.118	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.016	-0.007	31.981	0.009	0.009	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.103	-0.058	34.046	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.034	-0.005	32.961	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.036	0.013	36.653	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	LYS	1	1.004	0.995	38.600	0.045	0.045	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.020	-0.003	38.689	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.010	0.004	35.454	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.025	0.011	32.535	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.974	0.965	24.695	0.104	0.104	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.856	-0.925	28.744	-0.091	-0.091	0.000	0.000	0.000	0.000
203	A	203	MET	0	0.004	0.026	30.948	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.019	-0.016	30.207	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.069	-0.030	25.197	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	206	HIS	0	-0.026	-0.004	27.086	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.807	-0.891	27.315	-0.107	-0.107	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.038	0.027	26.005	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.833	0.904	28.834	0.086	0.086	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.001	-0.026	30.459	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.036	-0.016	31.540	0.006	0.006	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.927	0.963	32.038	0.070	0.070	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.022	0.017	33.076	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.011	0.026	31.795	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.864	0.886	31.139	0.123	0.123	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.031	-0.003	28.553	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	217	TYR	0	0.024	0.016	23.509	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	MET	0	0.026	0.008	20.536	0.006	0.006	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.064	0.035	19.917	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.743	-0.830	13.916	-0.517	-0.517	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.830	0.874	14.557	0.352	0.352	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.008	-0.001	18.192	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.028	0.011	15.053	-0.023	-0.023	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.002	-0.017	10.857	-0.168	-0.168	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.030	-0.008	14.315	-0.044	-0.044	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.005	-0.002	15.756	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.003	0.014	8.436	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	228	PHE	0	0.006	0.005	12.121	-0.047	-0.047	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.019	0.010	13.495	0.024	0.024	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.025	0.007	12.806	0.053	0.053	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.058	-0.025	10.206	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.773	-0.874	11.458	-0.478	-0.478	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.822	-0.907	9.289	-0.943	-0.943	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.024	0.003	13.593	0.091	0.091	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.027	-0.027	16.400	0.060	0.060	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.027	-0.004	18.459	0.028	0.028	0.000	0.000	0.000	0.000
237	A	237	MET	0	-0.042	-0.011	20.510	0.018	0.018	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.048	0.010	21.805	-0.026	-0.026	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.007	-0.001	24.523	0.019	0.019	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.071	-0.047	24.323	0.013	0.013	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.756	-0.830	25.815	-0.194	-0.194	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.016	-0.014	19.874	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	HIS	1	0.812	0.888	24.111	0.184	0.184	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.011	0.000	22.987	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.819	-0.934	24.740	-0.179	-0.179	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.083	-0.053	26.049	0.008	0.008	0.000	0.000	0.000	0.000
247	A	247	SER	0	0.024	0.010	27.674	0.012	0.012	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.020	0.022	31.021	0.011	0.011	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.010	-0.007	33.180	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.021	0.013	35.577	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	MET	0	-0.054	-0.030	34.510	0.008	0.008	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.021	-0.012	37.992	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.022	0.012	40.998	0.005	0.005	0.000	0.000	0.000	0.000

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