FMO DATABASE

FMODB ID: 2JQKR

Calculation Name: 4HOU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HOU

Chain ID: A

ChEMBL ID:

UniProt ID: P09914

Base Structure: X-ray

Registration Date: 2023-09-19

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	269
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3806475.598046
FMO2-HF: Nuclear repulsion	3696470.127357
FMO2-HF: Total energy	-110005.470689
FMO2-MP2: Total energy	-110323.74658

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.
-15.865	-13.721	11.92	-6.002	-8.065	-0.043

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 : -0.008

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	ASP	-1	-0.832	-0.921	1.805	-15.663	-17.720	11.024	-4.865	-4.102	-0.042
4	A	13	SER	0	-0.025	-0.015	2.886	1.064	2.061	0.160	-0.339	-0.819	0.000
5	A	14	LEU	0	-0.037	-0.017	2.946	0.294	1.197	0.166	-0.233	-0.836	0.000
6	A	15	GLU	-1	-0.851	-0.944	5.773	0.175	0.175	0.000	0.000	0.000	0.000
7	A	16	GLN	0	-0.029	0.001	8.015	0.469	0.469	0.000	0.000	0.000	0.000
8	A	17	LEU	0	-0.032	-0.001	7.434	0.165	0.165	0.000	0.000	0.000	0.000
9	A	18	ARG	1	0.823	0.935	10.918	0.414	0.414	0.000	0.000	0.000	0.000
10	A	19	CYS	0	-0.026	-0.004	11.499	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	20	HIS	0	0.120	0.052	14.461	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	21	PHE	0	-0.044	-0.041	10.671	0.052	0.052	0.000	0.000	0.000	0.000
13	A	22	THR	0	-0.020	-0.018	10.695	0.051	0.051	0.000	0.000	0.000	0.000
14	A	23	TRP	0	0.007	0.012	13.212	0.014	0.014	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.921	-0.961	16.267	-0.101	-0.101	0.000	0.000	0.000	0.000
16	A	25	LEU	0	-0.023	-0.007	18.163	0.011	0.011	0.000	0.000	0.000	0.000
17	A	26	SER	0	-0.005	-0.006	20.516	0.020	0.020	0.000	0.000	0.000	0.000
18	A	27	ILE	0	-0.011	-0.012	21.145	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	28	ASP	-1	-0.871	-0.943	23.998	0.003	0.003	0.000	0.000	0.000	0.000
20	A	29	ASP	-1	-0.887	-0.951	25.269	0.043	0.043	0.000	0.000	0.000	0.000
21	A	30	ASP	-1	-0.928	-0.965	27.141	0.021	0.021	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.882	-0.972	27.521	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	32	MET	0	-0.012	-0.003	21.474	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	33	PRO	0	-0.072	-0.030	26.580	0.000	0.000	0.000	0.000	0.000	0.000
25	A	34	ASP	-1	-0.926	-0.966	29.215	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	35	LEU	0	-0.014	0.023	24.047	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	36	GLU	-1	-0.865	-0.941	25.519	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	37	ASN	0	0.033	0.010	27.013	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	38	ARG	1	0.827	0.939	28.287	0.029	0.029	0.000	0.000	0.000	0.000
30	A	39	VAL	0	-0.088	-0.051	25.615	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	40	LEU	0	0.025	-0.002	27.874	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	41	ASP	-1	-0.926	-0.950	30.424	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	42	GLN	0	-0.051	-0.044	32.576	0.000	0.000	0.000	0.000	0.000	0.000
34	A	43	ILE	0	0.009	0.014	30.695	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.816	-0.873	31.415	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	45	PHE	0	-0.034	-0.018	31.864	0.002	0.002	0.000	0.000	0.000	0.000
37	A	46	LEU	0	0.026	-0.005	32.426	0.000	0.000	0.000	0.000	0.000	0.000
38	A	47	ASP	-1	-0.866	-0.911	30.395	-0.101	-0.101	0.000	0.000	0.000	0.000
39	A	48	THR	0	0.046	-0.026	28.093	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	49	LYS	1	0.913	0.964	25.707	0.116	0.116	0.000	0.000	0.000	0.000
41	A	50	TYR	0	-0.031	-0.064	25.407	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	51	SER	0	0.002	0.003	26.544	0.001	0.001	0.000	0.000	0.000	0.000
43	A	52	VAL	0	0.031	0.007	21.314	0.002	0.002	0.000	0.000	0.000	0.000
44	A	53	GLY	0	0.027	0.021	21.934	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	54	ILE	0	-0.029	-0.021	22.229	0.002	0.002	0.000	0.000	0.000	0.000
46	A	55	HIS	0	0.030	0.025	21.690	0.007	0.007	0.000	0.000	0.000	0.000
47	A	56	ASN	0	-0.023	-0.025	17.247	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	57	LEU	0	-0.017	-0.004	18.331	0.003	0.003	0.000	0.000	0.000	0.000
49	A	58	LEU	0	0.019	-0.005	20.282	0.014	0.014	0.000	0.000	0.000	0.000
50	A	59	ALA	0	0.001	0.014	16.573	0.017	0.017	0.000	0.000	0.000	0.000
51	A	60	TYR	0	-0.008	-0.004	14.567	0.021	0.021	0.000	0.000	0.000	0.000
52	A	61	VAL	0	0.040	0.004	17.008	0.024	0.024	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.958	0.978	19.509	0.040	0.040	0.000	0.000	0.000	0.000
54	A	63	HIS	1	0.868	0.923	13.104	-0.084	-0.084	0.000	0.000	0.000	0.000
55	A	64	LEU	0	-0.051	-0.026	16.457	0.029	0.029	0.000	0.000	0.000	0.000
56	A	65	LYS	1	0.854	0.940	18.558	0.001	0.001	0.000	0.000	0.000	0.000
57	A	66	GLY	0	-0.027	-0.010	18.635	0.005	0.005	0.000	0.000	0.000	0.000
58	A	67	GLN	0	-0.022	-0.008	19.329	0.000	0.000	0.000	0.000	0.000	0.000
59	A	68	ASN	0	0.088	0.033	13.770	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	69	GLU	-1	-0.901	-0.956	16.643	0.088	0.088	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.825	-0.906	18.631	0.000	0.000	0.000	0.000	0.000	0.000
62	A	71	ALA	0	0.000	0.000	16.231	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	72	LEU	0	-0.017	-0.012	13.735	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	73	LYS	1	0.835	0.895	16.641	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	74	SER	0	0.048	0.035	19.703	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	75	LEU	0	0.005	0.007	13.786	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	76	LYS	1	0.852	0.928	16.552	0.095	0.095	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.935	-0.955	19.465	-0.056	-0.056	0.000	0.000	0.000	0.000
69	A	78	ALA	0	0.014	0.006	19.424	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	79	GLU	-1	-0.854	-0.939	16.599	-0.187	-0.187	0.000	0.000	0.000	0.000
71	A	80	ASN	0	-0.044	-0.028	19.980	0.001	0.001	0.000	0.000	0.000	0.000
72	A	81	LEU	0	0.063	0.037	23.399	0.001	0.001	0.000	0.000	0.000	0.000
73	A	82	MET	0	-0.034	0.008	18.221	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	83	GLN	0	-0.079	-0.035	22.117	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	84	GLU	-1	-0.994	-0.971	24.549	-0.078	-0.078	0.000	0.000	0.000	0.000
76	A	85	GLU	-1	-0.841	-0.905	27.588	-0.107	-0.107	0.000	0.000	0.000	0.000
77	A	86	HIS	0	-0.035	-0.019	26.576	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	87	ASP	-1	-0.890	-0.945	26.930	-0.137	-0.137	0.000	0.000	0.000	0.000
79	A	88	ASN	0	-0.046	-0.005	22.833	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	89	GLN	0	-0.019	-0.049	20.013	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	90	ALA	0	-0.056	-0.018	20.652	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	91	ASN	0	-0.022	-0.015	21.601	0.018	0.018	0.000	0.000	0.000	0.000
83	A	92	VAL	0	0.039	0.002	19.718	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	93	ARG	1	0.837	0.886	19.432	0.146	0.146	0.000	0.000	0.000	0.000
85	A	94	SER	0	0.064	0.036	17.508	0.006	0.006	0.000	0.000	0.000	0.000
86	A	95	LEU	0	-0.048	-0.021	14.113	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	96	VAL	0	0.024	0.023	13.956	-0.050	-0.050	0.000	0.000	0.000	0.000
88	A	97	THR	0	0.050	0.023	14.458	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	98	TRP	0	-0.009	-0.012	11.929	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	99	GLY	0	0.030	0.019	9.917	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	100	ASN	0	0.019	-0.029	9.618	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	101	PHE	0	-0.002	0.002	10.889	0.060	0.060	0.000	0.000	0.000	0.000
93	A	102	ALA	0	-0.019	0.007	5.721	0.077	0.077	0.000	0.000	0.000	0.000
94	A	103	TRP	0	0.002	-0.007	6.178	0.219	0.219	0.000	0.000	0.000	0.000
95	A	104	MET	0	-0.031	-0.007	7.510	0.187	0.187	0.000	0.000	0.000	0.000
96	A	105	TYR	0	-0.018	-0.018	7.707	0.093	0.093	0.000	0.000	0.000	0.000
97	A	106	TYR	0	0.004	0.012	3.265	-0.670	-0.056	0.056	-0.158	-0.512	0.000
98	A	107	HIS	0	-0.008	-0.011	5.605	0.236	0.236	0.000	0.000	0.000	0.000
99	A	108	MET	0	-0.082	-0.028	8.964	0.020	0.020	0.000	0.000	0.000	0.000
100	A	109	GLY	0	0.015	0.020	7.712	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	110	ARG	1	0.781	0.850	7.909	-0.098	-0.098	0.000	0.000	0.000	0.000
102	A	111	LEU	0	0.048	-0.004	2.460	-0.814	-0.150	0.426	-0.185	-0.906	0.000
103	A	112	ALA	0	0.016	0.021	5.422	-0.197	-0.197	0.000	0.000	0.000	0.000
104	A	113	GLU	-1	-0.771	-0.852	8.073	-0.121	-0.121	0.000	0.000	0.000	0.000
105	A	114	ALA	0	0.013	0.001	4.382	-0.161	-0.086	-0.001	-0.007	-0.067	0.000
106	A	115	GLN	0	-0.065	-0.038	3.757	-1.248	-0.775	0.003	-0.092	-0.385	0.000
107	A	116	THR	0	0.013	0.012	5.664	-0.061	-0.061	0.000	0.000	0.000	0.000
108	A	117	TYR	0	-0.104	-0.070	8.435	0.006	0.006	0.000	0.000	0.000	0.000
109	A	118	LEU	0	0.014	0.004	2.985	-0.523	-0.048	0.086	-0.123	-0.438	-0.001
110	A	119	ASP	-1	-0.845	-0.911	7.436	-0.954	-0.954	0.000	0.000	0.000	0.000
111	A	120	LYS	1	0.878	0.951	10.012	0.387	0.387	0.000	0.000	0.000	0.000
112	A	121	VAL	0	0.024	0.011	10.259	0.058	0.058	0.000	0.000	0.000	0.000
113	A	122	GLU	-1	-0.871	-0.926	9.920	-0.997	-0.997	0.000	0.000	0.000	0.000
114	A	123	ASN	0	-0.097	-0.057	11.819	0.107	0.107	0.000	0.000	0.000	0.000
115	A	124	ILE	0	0.065	0.035	15.017	0.047	0.047	0.000	0.000	0.000	0.000
116	A	125	CYS	0	-0.076	-0.025	14.005	0.043	0.043	0.000	0.000	0.000	0.000
117	A	126	LYS	1	0.933	0.961	14.733	0.563	0.563	0.000	0.000	0.000	0.000
118	A	127	LYS	1	0.814	0.931	17.168	0.370	0.370	0.000	0.000	0.000	0.000
119	A	128	LEU	0	0.164	0.121	19.725	0.014	0.014	0.000	0.000	0.000	0.000
120	A	129	SER	0	-0.067	-0.097	22.044	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	130	ASN	0	-0.023	0.004	16.213	0.041	0.041	0.000	0.000	0.000	0.000
122	A	131	PRO	0	-0.006	-0.014	18.093	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	132	PHE	0	-0.033	-0.015	13.996	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	133	ARG	1	0.884	0.952	6.854	1.693	1.693	0.000	0.000	0.000	0.000
125	A	134	TYR	0	0.005	-0.017	6.362	-0.177	-0.177	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.879	0.941	10.888	0.498	0.498	0.000	0.000	0.000	0.000
127	A	136	MET	0	0.009	0.001	14.003	0.010	0.010	0.000	0.000	0.000	0.000
128	A	137	GLU	-1	-0.802	-0.888	17.668	-0.315	-0.315	0.000	0.000	0.000	0.000
129	A	138	CYS	0	-0.052	-0.017	20.888	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	139	PRO	0	0.108	0.057	23.250	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	140	GLU	-1	-0.836	-0.924	23.402	-0.196	-0.196	0.000	0.000	0.000	0.000
132	A	141	ILE	0	-0.005	-0.020	18.237	0.002	0.002	0.000	0.000	0.000	0.000
133	A	142	ASP	-1	-0.798	-0.883	21.505	-0.223	-0.223	0.000	0.000	0.000	0.000
134	A	143	CYS	0	-0.036	-0.014	23.784	0.019	0.019	0.000	0.000	0.000	0.000
135	A	144	GLU	-1	-0.923	-0.954	21.012	-0.167	-0.167	0.000	0.000	0.000	0.000
136	A	145	GLU	-1	-0.885	-0.941	20.290	-0.205	-0.205	0.000	0.000	0.000	0.000
137	A	146	GLY	0	0.035	0.002	21.802	0.018	0.018	0.000	0.000	0.000	0.000
138	A	147	TRP	0	-0.047	-0.042	25.007	0.023	0.023	0.000	0.000	0.000	0.000
139	A	148	ALA	0	0.000	0.007	21.066	0.014	0.014	0.000	0.000	0.000	0.000
140	A	149	LEU	0	-0.009	-0.005	22.233	0.018	0.018	0.000	0.000	0.000	0.000
141	A	150	LEU	0	-0.040	-0.029	24.636	0.015	0.015	0.000	0.000	0.000	0.000
142	A	151	LYS	1	0.818	0.924	25.463	0.075	0.075	0.000	0.000	0.000	0.000
143	A	152	CYS	0	0.004	0.015	23.247	0.010	0.010	0.000	0.000	0.000	0.000
144	A	153	GLY	0	-0.010	0.010	26.007	0.008	0.008	0.000	0.000	0.000	0.000
145	A	154	GLY	0	0.027	-0.023	28.771	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	155	LYS	1	0.875	0.951	26.720	0.020	0.020	0.000	0.000	0.000	0.000
147	A	156	ASN	0	-0.019	-0.006	24.377	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	157	TYR	0	0.001	0.007	27.229	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	158	GLU	-1	-0.878	-0.943	30.309	-0.064	-0.064	0.000	0.000	0.000	0.000
150	A	159	ARG	1	0.854	0.932	20.222	0.135	0.135	0.000	0.000	0.000	0.000
151	A	160	ALA	0	0.037	0.020	26.916	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	161	LYS	1	0.891	0.947	27.833	0.064	0.064	0.000	0.000	0.000	0.000
153	A	162	ALA	0	0.030	0.010	28.290	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	163	CYS	0	-0.037	0.001	24.775	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	164	PHE	0	-0.007	-0.011	27.263	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	165	GLU	-1	-0.906	-0.970	30.101	-0.087	-0.087	0.000	0.000	0.000	0.000
157	A	166	LYS	1	0.852	0.946	23.314	0.218	0.218	0.000	0.000	0.000	0.000
158	A	167	VAL	0	-0.038	-0.018	27.831	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	168	LEU	0	-0.047	-0.031	30.207	0.004	0.004	0.000	0.000	0.000	0.000
160	A	169	GLU	-1	-0.977	-0.965	32.651	-0.102	-0.102	0.000	0.000	0.000	0.000
161	A	170	VAL	0	-0.067	-0.038	30.368	0.002	0.002	0.000	0.000	0.000	0.000
162	A	171	ASP	-1	-0.894	-0.958	33.142	-0.112	-0.112	0.000	0.000	0.000	0.000
163	A	172	PRO	0	-0.010	0.005	34.771	0.001	0.001	0.000	0.000	0.000	0.000
164	A	173	GLU	-1	-0.918	-0.974	37.620	-0.070	-0.070	0.000	0.000	0.000	0.000
165	A	174	ASN	0	0.031	0.030	31.867	0.001	0.001	0.000	0.000	0.000	0.000
166	A	175	PRO	0	0.015	0.001	34.872	0.001	0.001	0.000	0.000	0.000	0.000
167	A	176	GLU	-1	-0.755	-0.851	27.963	-0.137	-0.137	0.000	0.000	0.000	0.000
168	A	177	SER	0	0.029	-0.012	30.614	0.004	0.004	0.000	0.000	0.000	0.000
169	A	178	SER	0	0.015	0.024	32.165	0.006	0.006	0.000	0.000	0.000	0.000
170	A	179	ALA	0	0.019	-0.005	34.166	0.006	0.006	0.000	0.000	0.000	0.000
171	A	180	GLY	0	0.038	0.021	31.445	0.005	0.005	0.000	0.000	0.000	0.000
172	A	181	TYR	0	0.014	0.009	32.375	0.006	0.006	0.000	0.000	0.000	0.000
173	A	182	ALA	0	-0.018	-0.007	34.161	0.006	0.006	0.000	0.000	0.000	0.000
174	A	183	ILE	0	-0.027	-0.015	33.937	0.006	0.006	0.000	0.000	0.000	0.000
175	A	184	SER	0	0.004	-0.004	31.666	0.004	0.004	0.000	0.000	0.000	0.000
176	A	185	ALA	0	-0.026	-0.017	33.876	0.005	0.005	0.000	0.000	0.000	0.000
177	A	186	TYR	0	-0.002	0.011	37.132	0.006	0.006	0.000	0.000	0.000	0.000
178	A	187	ARG	1	0.866	0.931	31.394	0.062	0.062	0.000	0.000	0.000	0.000
179	A	188	LEU	0	-0.010	0.008	33.211	0.004	0.004	0.000	0.000	0.000	0.000
180	A	189	ASP	-1	-0.929	-0.982	36.922	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	190	GLY	0	-0.051	-0.029	39.895	0.003	0.003	0.000	0.000	0.000	0.000
182	A	191	PHE	0	-0.017	-0.007	34.104	0.003	0.003	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.855	0.954	39.957	0.046	0.046	0.000	0.000	0.000	0.000
184	A	193	LEU	0	0.045	0.025	42.769	0.001	0.001	0.000	0.000	0.000	0.000
185	A	194	ALA	0	-0.007	-0.018	46.329	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	195	THR	0	-0.002	0.012	48.475	0.001	0.001	0.000	0.000	0.000	0.000
187	A	196	LYS	1	0.928	0.963	44.155	0.032	0.032	0.000	0.000	0.000	0.000
188	A	197	ASN	0	-0.017	-0.009	49.764	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	198	HIS	0	0.053	0.050	48.355	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	199	LYS	1	0.911	0.953	44.919	0.043	0.043	0.000	0.000	0.000	0.000
191	A	200	PRO	0	0.033	0.010	49.004	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	201	PHE	0	0.016	-0.013	46.739	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	202	SER	0	0.042	0.023	45.558	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	203	LEU	0	0.029	0.006	44.738	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	204	LEU	0	-0.029	0.004	43.980	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	205	PRO	0	0.054	0.021	39.519	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	206	LEU	0	0.048	0.023	40.121	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	207	ARG	1	0.831	0.921	42.231	0.041	0.041	0.000	0.000	0.000	0.000
199	A	208	GLN	0	-0.015	-0.011	41.248	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	209	ALA	0	0.076	0.048	38.623	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	210	VAL	0	-0.011	-0.016	40.014	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	211	ARG	1	0.844	0.924	42.698	0.064	0.064	0.000	0.000	0.000	0.000
203	A	212	LEU	0	-0.014	0.002	38.521	0.000	0.000	0.000	0.000	0.000	0.000
204	A	213	ASN	0	-0.095	-0.051	36.488	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	214	PRO	0	0.016	0.018	39.741	0.003	0.003	0.000	0.000	0.000	0.000
206	A	215	ASP	-1	-0.838	-0.913	40.391	-0.055	-0.055	0.000	0.000	0.000	0.000
207	A	216	ASN	0	-0.042	-0.018	36.467	0.003	0.003	0.000	0.000	0.000	0.000
208	A	217	GLY	0	0.041	-0.001	40.067	0.002	0.002	0.000	0.000	0.000	0.000
209	A	218	TYR	0	0.022	0.009	35.826	0.002	0.002	0.000	0.000	0.000	0.000
210	A	219	ILE	0	0.018	-0.005	37.752	0.003	0.003	0.000	0.000	0.000	0.000
211	A	220	LYS	1	0.891	0.954	40.317	0.051	0.051	0.000	0.000	0.000	0.000
212	A	221	VAL	0	0.013	0.004	42.847	0.003	0.003	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.029	-0.004	38.150	0.003	0.003	0.000	0.000	0.000	0.000
214	A	223	LEU	0	-0.001	0.003	42.821	0.002	0.002	0.000	0.000	0.000	0.000
215	A	224	ALA	0	0.009	0.011	45.188	0.002	0.002	0.000	0.000	0.000	0.000
216	A	225	LEU	0	-0.051	-0.033	44.104	0.003	0.003	0.000	0.000	0.000	0.000
217	A	226	LYS	1	0.893	0.958	44.162	0.041	0.041	0.000	0.000	0.000	0.000
218	A	227	LEU	0	0.015	0.002	47.152	0.001	0.001	0.000	0.000	0.000	0.000
219	A	228	GLN	0	-0.096	-0.078	50.346	0.001	0.001	0.000	0.000	0.000	0.000
220	A	229	ASP	-1	-1.031	-1.012	48.835	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	230	GLU	-1	-0.934	-0.959	49.050	-0.034	-0.034	0.000	0.000	0.000	0.000
222	A	231	GLY	0	-0.009	0.005	52.938	0.000	0.000	0.000	0.000	0.000	0.000
223	A	232	GLN	0	-0.054	-0.028	53.443	0.000	0.000	0.000	0.000	0.000	0.000
224	A	233	GLU	-1	-0.805	-0.908	54.024	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	234	ALA	0	0.022	0.008	54.862	0.000	0.000	0.000	0.000	0.000	0.000
226	A	235	GLU	-1	-0.850	-0.929	52.416	-0.037	-0.037	0.000	0.000	0.000	0.000
227	A	236	GLY	0	0.026	0.002	50.915	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	237	GLU	-1	-0.812	-0.912	50.971	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	238	LYS	1	0.973	0.992	52.739	0.031	0.031	0.000	0.000	0.000	0.000
230	A	239	TYR	0	0.032	0.019	47.641	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	240	ILE	0	-0.043	-0.015	47.496	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	241	GLU	-1	-0.970	-0.993	48.869	-0.027	-0.027	0.000	0.000	0.000	0.000
233	A	242	GLU	-1	-0.926	-0.961	48.463	-0.041	-0.041	0.000	0.000	0.000	0.000
234	A	243	ALA	0	-0.017	-0.013	44.704	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	244	LEU	0	-0.046	-0.046	45.813	0.000	0.000	0.000	0.000	0.000	0.000
236	A	245	ALA	0	-0.030	0.003	47.769	0.001	0.001	0.000	0.000	0.000	0.000
237	A	246	ASN	0	0.015	0.008	44.564	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	247	MET	0	-0.092	0.021	41.879	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	248	SER	0	-0.037	-0.029	42.592	0.002	0.002	0.000	0.000	0.000	0.000
240	A	249	SER	0	-0.007	-0.023	38.642	0.000	0.000	0.000	0.000	0.000	0.000
241	A	250	GLN	0	0.018	0.021	38.829	0.000	0.000	0.000	0.000	0.000	0.000
242	A	251	THR	0	0.094	0.021	37.541	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	252	TYR	0	-0.026	-0.006	36.857	0.003	0.003	0.000	0.000	0.000	0.000
244	A	253	VAL	0	0.010	-0.007	39.381	0.001	0.001	0.000	0.000	0.000	0.000
245	A	254	PHE	0	0.013	0.007	41.726	0.001	0.001	0.000	0.000	0.000	0.000
246	A	255	ARG	1	1.013	1.017	38.848	0.024	0.024	0.000	0.000	0.000	0.000
247	A	256	TYR	0	-0.051	-0.019	38.485	0.001	0.001	0.000	0.000	0.000	0.000
248	A	257	ALA	0	0.064	0.028	44.130	0.001	0.001	0.000	0.000	0.000	0.000
249	A	258	ALA	0	-0.006	-0.005	46.913	0.001	0.001	0.000	0.000	0.000	0.000
250	A	259	LYS	1	0.904	0.959	45.391	0.028	0.028	0.000	0.000	0.000	0.000
251	A	260	PHE	0	0.019	0.016	48.530	0.001	0.001	0.000	0.000	0.000	0.000
252	A	261	TYR	0	0.045	0.018	50.268	0.001	0.001	0.000	0.000	0.000	0.000
253	A	262	ARG	1	0.907	0.966	51.578	0.015	0.015	0.000	0.000	0.000	0.000
254	A	263	ARG	1	0.885	0.933	48.018	0.025	0.025	0.000	0.000	0.000	0.000
255	A	264	LYS	1	0.872	0.952	53.943	0.022	0.022	0.000	0.000	0.000	0.000
256	A	265	GLY	0	0.020	0.014	56.342	0.001	0.001	0.000	0.000	0.000	0.000
257	A	266	SER	0	-0.101	-0.044	56.200	0.000	0.000	0.000	0.000	0.000	0.000
258	A	267	VAL	0	0.031	-0.013	55.955	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	268	ASP	-1	-0.852	-0.918	55.798	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	269	LYS	1	0.954	0.974	54.008	0.021	0.021	0.000	0.000	0.000	0.000
261	A	270	ALA	0	0.004	0.004	51.656	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	271	LEU	0	0.008	-0.005	50.960	0.000	0.000	0.000	0.000	0.000	0.000
263	A	272	GLU	-1	-0.879	-0.947	51.611	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	273	LEU	0	-0.050	-0.016	48.065	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	274	LEU	0	-0.004	-0.011	46.666	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.880	0.939	46.737	0.012	0.012	0.000	0.000	0.000	0.000
267	A	276	LYS	1	0.934	0.975	46.314	0.023	0.023	0.000	0.000	0.000	0.000
268	A	277	ALA	0	-0.039	-0.008	42.906	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	278	LEU	0	-0.037	0.010	42.173	0.000	0.000	0.000	0.000	0.000	0.000

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