FMO DATABASE

FMODB ID: R8668

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3036120.981131
FMO2-HF: Nuclear repulsion	2940463.37491
FMO2-HF: Total energy	-95657.606221
FMO2-MP2: Total energy	-95931.112326

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.
-3.268	0.351	0.105	-1.546	-2.178	0

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 : 0.007 / q_NPA : -0.005

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	0.967	0.989	2.708	0.623	3.135	0.090	-1.154	-1.449	0.002
4	A	4	LEU	0	-0.039	-0.030	4.172	0.359	0.531	0.000	-0.026	-0.146	0.000
5	A	5	GLN	0	0.038	0.028	6.803	0.321	0.321	0.000	0.000	0.000	0.000
6	A	6	GLY	0	-0.064	-0.034	8.570	0.046	0.046	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.796	0.885	10.493	0.012	0.012	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.006	0.015	12.728	0.035	0.035	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.028	0.004	14.765	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.015	0.008	16.631	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.009	-0.011	16.632	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.038	0.024	19.874	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.043	0.013	22.752	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.015	-0.013	20.528	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.004	0.004	20.064	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.034	-0.016	22.481	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.033	0.013	22.204	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.044	0.008	19.261	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.054	0.032	18.378	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.020	0.021	17.369	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.870	-0.955	15.541	-0.053	-0.053	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.012	-0.004	13.835	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.024	-0.006	13.116	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.904	0.946	12.176	0.035	0.035	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.017	-0.007	9.355	0.059	0.059	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.025	-0.014	8.120	-0.097	-0.097	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.023	-0.009	8.427	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.016	0.001	6.499	0.257	0.257	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.872	-0.941	3.703	-4.188	-3.297	0.016	-0.354	-0.553	-0.002
30	A	30	GLY	0	0.001	0.003	4.812	-0.341	-0.297	-0.001	-0.012	-0.030	0.000
31	A	31	ALA	0	-0.017	0.005	6.696	0.092	0.092	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.894	0.947	10.053	-0.134	-0.134	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.016	-0.012	12.488	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.040	0.031	15.309	0.016	0.016	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.033	-0.024	18.392	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.020	0.022	20.682	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.826	-0.932	24.014	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.053	0.032	26.343	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.048	-0.020	27.668	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.740	-0.853	27.327	0.026	0.026	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.015	0.015	27.683	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.009	-0.013	25.398	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.035	-0.004	23.424	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.023	-0.011	22.703	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.028	0.019	23.013	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.003	-0.012	18.984	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.014	0.004	18.587	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.061	-0.019	18.475	0.018	0.018	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.981	-0.999	16.873	0.085	0.085	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.041	0.002	13.707	0.019	0.019	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.001	0.016	13.452	0.059	0.059	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.922	-0.976	14.798	0.235	0.235	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.835	0.923	9.924	-0.473	-0.473	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.001	0.012	13.946	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.032	-0.021	16.212	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.045	0.036	19.981	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.067	-0.032	22.811	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.851	0.876	25.813	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	59	HIS	0	-0.009	-0.026	26.893	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.837	-0.877	29.701	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.024	-0.033	27.990	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.063	-0.045	30.957	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.026	0.028	33.902	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.877	-0.957	33.661	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.020	0.011	34.353	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.814	-0.915	31.802	0.020	0.020	0.000	0.000	0.000	0.000
67	A	67	TRP	0	-0.031	-0.022	25.751	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.015	0.003	29.471	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.027	-0.007	30.628	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.000	-0.001	25.395	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.004	-0.004	24.859	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.005	0.013	25.801	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.017	-0.016	26.876	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.009	-0.018	20.704	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.040	0.025	21.938	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.902	0.970	23.027	-0.062	-0.062	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.862	0.940	18.532	-0.124	-0.124	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.021	-0.023	16.867	0.020	0.020	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	0.005	17.913	0.018	0.018	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.010	-0.019	20.172	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.011	-0.011	18.963	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.043	0.021	15.420	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.005	-0.007	14.088	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.006	0.013	17.494	0.016	0.016	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.002	-0.007	17.277	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.004	-0.006	20.542	0.014	0.014	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.009	-0.033	21.902	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.042	-0.005	23.929	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.001	-0.009	26.806	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.076	-0.033	29.799	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.031	0.017	32.379	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.026	-0.019	34.106	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.005	-0.012	37.876	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.005	-0.009	40.076	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.824	-0.900	42.856	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.044	-0.040	45.093	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.984	-0.970	47.217	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.043	-0.030	48.867	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.021	-0.001	45.729	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.843	0.919	44.788	0.010	0.010	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.076	0.037	45.271	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.884	-0.952	45.249	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.827	-0.918	41.546	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.015	-0.004	40.073	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.003	-0.010	40.775	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.962	0.990	36.624	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.015	-0.017	35.807	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.004	0.013	35.980	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.981	1.005	36.622	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.043	-0.032	32.444	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.009	0.031	31.682	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.032	-0.018	31.647	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.917	-0.960	33.533	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.033	-0.044	29.965	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.003	0.008	28.102	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.008	0.012	30.017	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.012	0.007	31.332	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.043	0.029	27.833	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	CYS	0	-0.066	-0.043	27.190	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.028	0.003	28.254	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.011	-0.020	29.139	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.026	0.012	25.331	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.023	-0.023	25.309	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.048	-0.016	27.427	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.037	-0.020	24.211	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	MET	0	0.000	0.023	20.656	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.860	0.947	23.746	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.969	-0.974	25.458	0.056	0.056	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.039	-0.030	19.721	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.009	0.005	20.665	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.003	-0.027	18.153	0.007	0.007	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.122	-0.066	17.085	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.036	0.018	19.129	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.012	-0.014	17.334	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.027	-0.006	21.482	0.009	0.009	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.009	0.003	21.996	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.034	0.012	24.974	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.020	-0.012	27.777	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.037	0.020	29.464	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.003	-0.010	31.075	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.020	-0.005	32.343	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	TRP	0	-0.062	-0.034	30.802	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.027	0.007	34.842	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.002	0.000	36.713	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.006	-0.017	34.992	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.909	-0.943	39.433	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.077	0.035	38.791	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.025	-0.022	36.897	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.077	0.053	38.493	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.057	0.016	40.054	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.021	-0.012	30.043	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.068	0.039	35.291	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.001	0.006	36.079	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.038	-0.017	34.824	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.891	0.930	28.442	0.035	0.035	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.030	0.006	32.499	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.039	-0.010	34.691	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.027	0.023	28.951	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.023	-0.032	30.148	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.035	-0.027	31.221	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.004	0.005	31.678	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.009	0.016	26.516	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.909	0.965	29.015	0.033	0.033	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.009	0.004	31.065	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.026	0.013	28.674	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.033	0.022	27.256	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.034	-0.013	28.381	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.010	-0.017	31.651	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	CYS	0	-0.020	0.003	26.936	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.991	1.004	28.889	0.020	0.020	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.882	0.930	29.692	0.008	0.008	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.031	-0.006	31.542	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.009	0.010	29.515	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.001	-0.012	26.461	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.030	0.022	21.945	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.003	-0.009	21.572	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.839	0.950	15.535	0.088	0.088	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.016	0.004	22.192	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.009	-0.009	21.248	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.016	-0.007	23.728	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.035	0.022	19.413	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.022	0.008	24.034	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.013	0.010	24.104	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.750	-0.844	26.096	-0.051	-0.051	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.023	0.020	28.098	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.002	-0.019	23.402	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.044	-0.071	25.147	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.017	-0.004	24.574	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.062	0.020	25.495	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	MET	0	0.040	0.029	28.703	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	MET	0	0.048	0.034	29.903	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.005	0.022	30.141	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.037	-0.024	31.971	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.101	-0.053	34.033	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.039	-0.001	32.615	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.043	0.014	36.644	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.995	0.991	38.592	0.021	0.021	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.019	-0.003	38.682	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.005	0.012	35.181	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.037	0.033	32.681	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	LYS	1	1.016	0.980	23.050	0.082	0.082	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.901	-0.964	29.252	-0.064	-0.064	0.000	0.000	0.000	0.000
203	A	203	MET	0	-0.017	0.015	30.948	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.014	-0.011	30.087	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.068	-0.037	25.377	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	HIS	0	-0.030	-0.004	26.811	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.813	-0.911	27.322	-0.098	-0.098	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.024	0.022	25.975	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.817	0.908	28.934	0.088	0.088	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.003	-0.018	30.445	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.022	-0.010	31.628	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.960	0.979	32.048	0.060	0.060	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.019	0.018	33.088	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.004	0.022	31.799	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.877	0.900	31.100	0.048	0.048	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.021	0.006	28.500	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	TYR	0	0.038	0.026	23.417	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	218	MET	0	0.000	-0.004	20.594	0.010	0.010	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.073	0.040	19.722	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.742	-0.814	14.050	-0.236	-0.236	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.818	0.864	14.659	0.200	0.200	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.011	0.001	18.199	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.028	0.010	15.040	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.001	-0.024	11.163	-0.074	-0.074	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.029	-0.008	14.335	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.005	-0.003	15.693	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.006	0.016	8.438	0.010	0.010	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.007	-0.005	12.126	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.022	0.000	13.506	0.019	0.019	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.028	0.006	12.806	0.030	0.030	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.072	-0.023	10.095	0.016	0.016	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.772	-0.891	11.462	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.910	-0.971	10.202	-0.250	-0.250	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.042	0.002	13.593	0.030	0.030	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.022	-0.020	16.403	0.022	0.022	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.011	0.000	18.453	0.013	0.013	0.000	0.000	0.000	0.000
237	A	237	MET	0	-0.049	-0.016	20.264	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.037	0.001	21.803	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.007	-0.004	24.520	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.070	-0.035	24.230	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.768	-0.841	25.820	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.012	-0.009	19.780	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	HIS	1	0.821	0.886	24.126	0.067	0.067	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.015	0.001	23.045	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.833	-0.937	24.750	-0.073	-0.073	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.069	-0.045	26.227	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	SER	0	0.020	0.008	27.688	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.022	0.026	31.052	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.007	-0.011	33.192	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.015	0.011	35.604	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	MET	0	-0.053	-0.029	34.762	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.027	-0.015	38.005	0.002	0.002	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.020	0.013	41.010	0.003	0.003	0.000	0.000	0.000	0.000

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