FMO DATABASE

FMODB ID: Z682N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3830234.872752
FMO2-HF: Nuclear repulsion	3720227.146887
FMO2-HF: Total energy	-110007.725865
FMO2-MP2: Total energy	-110326.085665

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.
-15.696	-13.009	11.199	-5.826	-8.058	-0.048

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 : -0.005

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	12	ASP	-1	-0.796	-0.897	1.834	-14.562	-16.231	10.002	-4.513	-3.821	-0.043
4	A	13	SER	0	-0.061	-0.044	2.755	0.833	1.664	0.236	-0.294	-0.773	0.000
5	A	14	LEU	0	-0.024	-0.010	2.805	0.182	1.056	0.303	-0.232	-0.944	0.000
6	A	15	GLU	-1	-0.767	-0.874	5.578	0.274	0.274	0.000	0.000	0.000	0.000
7	A	16	GLN	0	-0.031	-0.008	7.930	0.346	0.346	0.000	0.000	0.000	0.000
8	A	17	LEU	0	-0.011	0.014	7.359	0.164	0.164	0.000	0.000	0.000	0.000
9	A	18	ARG	1	0.765	0.880	10.899	0.377	0.377	0.000	0.000	0.000	0.000
10	A	19	CYS	0	-0.027	0.000	11.582	0.006	0.006	0.000	0.000	0.000	0.000
11	A	20	HIS	0	0.130	0.063	14.279	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	21	PHE	0	-0.016	-0.023	10.875	0.047	0.047	0.000	0.000	0.000	0.000
13	A	22	THR	0	-0.043	-0.037	10.500	0.049	0.049	0.000	0.000	0.000	0.000
14	A	23	TRP	0	-0.013	0.009	13.143	0.015	0.015	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.910	-0.949	16.233	-0.094	-0.094	0.000	0.000	0.000	0.000
16	A	25	LEU	0	-0.034	-0.013	18.123	0.013	0.013	0.000	0.000	0.000	0.000
17	A	26	SER	0	0.020	0.013	20.372	0.020	0.020	0.000	0.000	0.000	0.000
18	A	27	ILE	0	-0.014	-0.014	21.179	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	28	ASP	-1	-0.793	-0.881	24.147	0.001	0.001	0.000	0.000	0.000	0.000
20	A	29	ASP	-1	-0.892	-0.951	25.683	0.050	0.050	0.000	0.000	0.000	0.000
21	A	30	ASP	-1	-0.938	-0.975	27.365	0.024	0.024	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.842	-0.894	27.584	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	32	MET	0	-0.001	-0.006	21.120	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	33	PRO	0	-0.060	-0.025	26.482	0.000	0.000	0.000	0.000	0.000	0.000
25	A	34	ASP	-1	-0.865	-0.919	29.404	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	35	LEU	0	-0.005	0.014	23.775	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	36	GLU	-1	-0.839	-0.934	25.057	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	37	ASN	0	-0.026	-0.033	27.074	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	38	ARG	1	0.732	0.833	28.218	0.023	0.023	0.000	0.000	0.000	0.000
30	A	39	VAL	0	-0.059	-0.032	25.574	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	40	LEU	0	0.006	0.002	27.887	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	41	ASP	-1	-0.822	-0.896	30.650	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	42	GLN	0	-0.007	0.000	32.749	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	43	ILE	0	0.047	0.027	30.615	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.792	-0.853	31.023	-0.059	-0.059	0.000	0.000	0.000	0.000
36	A	45	PHE	0	-0.025	-0.014	31.438	0.000	0.000	0.000	0.000	0.000	0.000
37	A	46	LEU	0	0.040	0.004	32.233	0.001	0.001	0.000	0.000	0.000	0.000
38	A	47	ASP	-1	-0.827	-0.891	29.672	-0.098	-0.098	0.000	0.000	0.000	0.000
39	A	48	THR	0	0.032	-0.028	27.617	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	49	LYS	1	0.830	0.912	25.085	0.108	0.108	0.000	0.000	0.000	0.000
41	A	50	TYR	0	-0.010	-0.030	24.843	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	51	SER	0	0.018	0.011	25.977	0.005	0.005	0.000	0.000	0.000	0.000
43	A	52	VAL	0	-0.007	0.001	20.768	0.004	0.004	0.000	0.000	0.000	0.000
44	A	53	GLY	0	0.045	0.034	21.419	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	54	ILE	0	-0.046	-0.030	21.766	0.003	0.003	0.000	0.000	0.000	0.000
46	A	55	HIS	0	0.025	0.010	21.556	0.005	0.005	0.000	0.000	0.000	0.000
47	A	56	ASN	0	-0.043	-0.031	16.746	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	57	LEU	0	-0.001	0.004	17.919	0.003	0.003	0.000	0.000	0.000	0.000
49	A	58	LEU	0	0.006	-0.001	19.984	0.015	0.015	0.000	0.000	0.000	0.000
50	A	59	ALA	0	-0.008	0.011	16.425	0.018	0.018	0.000	0.000	0.000	0.000
51	A	60	TYR	0	-0.023	-0.009	14.693	0.024	0.024	0.000	0.000	0.000	0.000
52	A	61	VAL	0	0.045	0.008	16.786	0.025	0.025	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.875	0.948	19.460	0.032	0.032	0.000	0.000	0.000	0.000
54	A	63	HIS	1	0.877	0.930	12.777	-0.116	-0.116	0.000	0.000	0.000	0.000
55	A	64	LEU	0	-0.044	-0.019	16.453	0.029	0.029	0.000	0.000	0.000	0.000
56	A	65	LYS	1	0.829	0.918	18.550	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	66	GLY	0	-0.001	0.005	18.796	0.004	0.004	0.000	0.000	0.000	0.000
58	A	67	GLN	0	-0.013	-0.002	19.717	0.003	0.003	0.000	0.000	0.000	0.000
59	A	68	ASN	0	0.070	0.024	14.623	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	69	GLU	-1	-0.855	-0.940	16.523	0.107	0.107	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.826	-0.905	18.618	0.014	0.014	0.000	0.000	0.000	0.000
62	A	71	ALA	0	0.012	0.010	16.208	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	72	LEU	0	-0.021	-0.016	13.441	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	73	LYS	1	0.806	0.889	16.514	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	74	SER	0	0.055	0.012	20.191	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	75	LEU	0	-0.019	0.001	13.574	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	76	LYS	1	0.841	0.916	15.852	0.094	0.094	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.870	-0.905	19.481	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	78	ALA	0	0.012	0.003	19.232	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	79	GLU	-1	-0.759	-0.882	16.195	-0.197	-0.197	0.000	0.000	0.000	0.000
71	A	80	ASN	0	-0.024	-0.018	19.911	0.004	0.004	0.000	0.000	0.000	0.000
72	A	81	LEU	0	0.006	0.008	23.455	0.000	0.000	0.000	0.000	0.000	0.000
73	A	82	MET	0	-0.041	0.024	17.752	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	83	GLN	0	-0.056	-0.030	21.450	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	84	GLU	-1	-0.994	-0.978	24.140	-0.071	-0.071	0.000	0.000	0.000	0.000
76	A	85	GLU	-1	-0.822	-0.879	26.823	-0.097	-0.097	0.000	0.000	0.000	0.000
77	A	86	HIS	0	-0.036	-0.028	25.591	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	87	ASP	-1	-0.882	-0.940	25.883	-0.138	-0.138	0.000	0.000	0.000	0.000
79	A	88	ASN	0	-0.009	0.012	21.821	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	89	GLN	0	-0.038	-0.028	19.010	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	90	ALA	0	-0.044	-0.018	19.984	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	91	ASN	0	0.006	-0.001	21.182	0.012	0.012	0.000	0.000	0.000	0.000
83	A	92	VAL	0	0.039	0.006	19.103	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	93	ARG	1	0.802	0.856	18.735	0.135	0.135	0.000	0.000	0.000	0.000
85	A	94	SER	0	-0.010	-0.023	17.710	0.004	0.004	0.000	0.000	0.000	0.000
86	A	95	LEU	0	-0.029	-0.009	13.705	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	96	VAL	0	0.021	0.021	13.569	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	97	THR	0	0.029	-0.016	14.195	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	98	TRP	0	-0.040	-0.011	11.682	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	99	GLY	0	0.059	0.024	9.503	-0.052	-0.052	0.000	0.000	0.000	0.000
91	A	100	ASN	0	-0.006	-0.047	9.343	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	101	PHE	0	0.011	-0.005	10.875	0.061	0.061	0.000	0.000	0.000	0.000
93	A	102	ALA	0	-0.024	0.005	5.671	0.080	0.080	0.000	0.000	0.000	0.000
94	A	103	TRP	0	0.038	-0.001	6.095	0.252	0.252	0.000	0.000	0.000	0.000
95	A	104	MET	0	-0.039	0.000	7.484	0.169	0.169	0.000	0.000	0.000	0.000
96	A	105	TYR	0	-0.014	-0.018	7.530	0.089	0.089	0.000	0.000	0.000	0.000
97	A	106	TYR	0	-0.015	-0.011	3.822	-0.352	-0.013	0.006	-0.063	-0.281	0.000
98	A	107	HIS	0	-0.017	-0.008	6.043	0.219	0.219	0.000	0.000	0.000	0.000
99	A	108	MET	0	-0.058	-0.014	9.436	0.004	0.004	0.000	0.000	0.000	0.000
100	A	109	GLY	0	0.023	0.019	8.026	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	110	ARG	1	0.784	0.858	8.504	-0.069	-0.069	0.000	0.000	0.000	0.000
102	A	111	LEU	0	0.016	-0.016	3.495	-0.461	-0.102	0.007	-0.056	-0.310	0.000
103	A	112	ALA	0	0.025	0.024	4.996	-0.308	-0.220	-0.001	0.000	-0.086	0.000
104	A	113	GLU	-1	-0.783	-0.839	7.727	-0.101	-0.101	0.000	0.000	0.000	0.000
105	A	114	ALA	0	0.006	-0.003	3.978	-0.196	-0.088	0.000	-0.018	-0.090	0.000
106	A	115	GLN	0	-0.053	-0.036	3.070	-2.409	-1.156	0.107	-0.434	-0.926	-0.004
107	A	116	THR	0	-0.004	-0.013	5.112	-0.075	-0.059	-0.001	-0.001	-0.014	0.000
108	A	117	TYR	0	-0.086	-0.075	8.056	0.019	0.019	0.000	0.000	0.000	0.000
109	A	118	LEU	0	0.023	0.016	2.612	-0.640	-0.152	0.540	-0.215	-0.813	-0.001
110	A	119	ASP	-1	-0.851	-0.920	6.832	-1.013	-1.013	0.000	0.000	0.000	0.000
111	A	120	LYS	1	0.824	0.934	9.399	0.353	0.353	0.000	0.000	0.000	0.000
112	A	121	VAL	0	0.009	0.004	9.564	0.051	0.051	0.000	0.000	0.000	0.000
113	A	122	GLU	-1	-0.795	-0.880	9.224	-1.020	-1.020	0.000	0.000	0.000	0.000
114	A	123	ASN	0	-0.090	-0.045	11.570	0.099	0.099	0.000	0.000	0.000	0.000
115	A	124	ILE	0	0.058	0.030	14.695	0.034	0.034	0.000	0.000	0.000	0.000
116	A	125	CYS	0	-0.072	-0.019	13.329	0.032	0.032	0.000	0.000	0.000	0.000
117	A	126	LYS	1	0.824	0.904	13.131	0.619	0.619	0.000	0.000	0.000	0.000
118	A	127	LYS	1	0.870	0.929	17.039	0.357	0.357	0.000	0.000	0.000	0.000
119	A	128	LEU	0	0.097	0.082	19.559	0.017	0.017	0.000	0.000	0.000	0.000
120	A	129	SER	0	-0.045	-0.066	21.844	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	130	ASN	0	0.025	0.015	15.769	0.038	0.038	0.000	0.000	0.000	0.000
122	A	131	PRO	0	-0.010	-0.010	17.921	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	132	PHE	0	-0.034	-0.004	13.357	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	133	ARG	1	0.855	0.927	5.858	1.899	1.899	0.000	0.000	0.000	0.000
125	A	134	TYR	0	0.028	-0.011	5.769	-0.210	-0.210	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.862	0.924	10.317	0.521	0.521	0.000	0.000	0.000	0.000
127	A	136	MET	0	0.001	-0.001	13.724	0.004	0.004	0.000	0.000	0.000	0.000
128	A	137	GLU	-1	-0.804	-0.874	17.377	-0.302	-0.302	0.000	0.000	0.000	0.000
129	A	138	CYS	0	-0.077	-0.040	20.626	0.006	0.006	0.000	0.000	0.000	0.000
130	A	139	PRO	0	0.110	0.053	23.054	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	140	GLU	-1	-0.800	-0.900	22.762	-0.193	-0.193	0.000	0.000	0.000	0.000
132	A	141	ILE	0	-0.002	-0.008	17.734	0.005	0.005	0.000	0.000	0.000	0.000
133	A	142	ASP	-1	-0.761	-0.847	20.924	-0.219	-0.219	0.000	0.000	0.000	0.000
134	A	143	CYS	0	-0.039	-0.014	23.466	0.019	0.019	0.000	0.000	0.000	0.000
135	A	144	GLU	-1	-0.867	-0.930	20.579	-0.149	-0.149	0.000	0.000	0.000	0.000
136	A	145	GLU	-1	-0.809	-0.878	19.748	-0.213	-0.213	0.000	0.000	0.000	0.000
137	A	146	GLY	0	0.034	0.005	21.426	0.018	0.018	0.000	0.000	0.000	0.000
138	A	147	TRP	0	-0.050	-0.041	24.522	0.021	0.021	0.000	0.000	0.000	0.000
139	A	148	ALA	0	0.006	0.006	20.898	0.014	0.014	0.000	0.000	0.000	0.000
140	A	149	LEU	0	0.001	0.002	22.334	0.019	0.019	0.000	0.000	0.000	0.000
141	A	150	LEU	0	-0.041	-0.026	24.630	0.014	0.014	0.000	0.000	0.000	0.000
142	A	151	LYS	1	0.769	0.907	25.357	0.067	0.067	0.000	0.000	0.000	0.000
143	A	152	CYS	0	-0.008	0.001	23.122	0.010	0.010	0.000	0.000	0.000	0.000
144	A	153	GLY	0	0.050	0.039	25.820	0.008	0.008	0.000	0.000	0.000	0.000
145	A	154	GLY	0	0.016	-0.023	28.803	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	155	LYS	1	0.799	0.886	26.702	0.014	0.014	0.000	0.000	0.000	0.000
147	A	156	ASN	0	-0.023	-0.008	24.334	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	157	TYR	0	0.017	0.006	27.086	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	158	GLU	-1	-0.808	-0.910	30.064	-0.069	-0.069	0.000	0.000	0.000	0.000
150	A	159	ARG	1	0.835	0.908	19.908	0.137	0.137	0.000	0.000	0.000	0.000
151	A	160	ALA	0	0.031	0.021	26.699	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	161	LYS	1	0.759	0.869	27.612	0.071	0.071	0.000	0.000	0.000	0.000
153	A	162	ALA	0	0.029	0.018	28.029	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	163	CYS	0	-0.057	-0.019	24.535	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	164	PHE	0	0.008	-0.007	26.849	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	165	GLU	-1	-0.783	-0.890	29.812	-0.083	-0.083	0.000	0.000	0.000	0.000
157	A	166	LYS	1	0.798	0.885	22.818	0.219	0.219	0.000	0.000	0.000	0.000
158	A	167	VAL	0	-0.021	-0.004	27.620	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	168	LEU	0	-0.039	-0.024	30.039	0.004	0.004	0.000	0.000	0.000	0.000
160	A	169	GLU	-1	-0.990	-0.986	32.138	-0.108	-0.108	0.000	0.000	0.000	0.000
161	A	170	VAL	0	-0.075	-0.035	29.802	0.001	0.001	0.000	0.000	0.000	0.000
162	A	171	ASP	-1	-0.865	-0.937	32.818	-0.108	-0.108	0.000	0.000	0.000	0.000
163	A	172	PRO	0	0.008	0.003	34.587	0.001	0.001	0.000	0.000	0.000	0.000
164	A	173	GLU	-1	-0.837	-0.905	37.360	-0.066	-0.066	0.000	0.000	0.000	0.000
165	A	174	ASN	0	0.014	0.025	30.965	0.002	0.002	0.000	0.000	0.000	0.000
166	A	175	PRO	0	0.009	-0.002	34.416	0.001	0.001	0.000	0.000	0.000	0.000
167	A	176	GLU	-1	-0.707	-0.807	27.944	-0.128	-0.128	0.000	0.000	0.000	0.000
168	A	177	SER	0	0.032	-0.010	30.095	0.005	0.005	0.000	0.000	0.000	0.000
169	A	178	SER	0	0.012	0.022	31.661	0.006	0.006	0.000	0.000	0.000	0.000
170	A	179	ALA	0	0.011	-0.013	34.319	0.006	0.006	0.000	0.000	0.000	0.000
171	A	180	GLY	0	0.036	0.015	31.195	0.005	0.005	0.000	0.000	0.000	0.000
172	A	181	TYR	0	-0.063	-0.029	32.140	0.006	0.006	0.000	0.000	0.000	0.000
173	A	182	ALA	0	-0.004	-0.002	33.957	0.005	0.005	0.000	0.000	0.000	0.000
174	A	183	ILE	0	-0.020	-0.010	33.600	0.006	0.006	0.000	0.000	0.000	0.000
175	A	184	SER	0	-0.016	-0.021	31.600	0.004	0.004	0.000	0.000	0.000	0.000
176	A	185	ALA	0	-0.002	-0.005	33.759	0.005	0.005	0.000	0.000	0.000	0.000
177	A	186	TYR	0	-0.024	-0.015	37.069	0.005	0.005	0.000	0.000	0.000	0.000
178	A	187	ARG	1	0.828	0.907	31.085	0.058	0.058	0.000	0.000	0.000	0.000
179	A	188	LEU	0	0.000	0.013	33.097	0.004	0.004	0.000	0.000	0.000	0.000
180	A	189	ASP	-1	-0.872	-0.927	36.868	-0.035	-0.035	0.000	0.000	0.000	0.000
181	A	190	GLY	0	-0.005	-0.002	40.056	0.003	0.003	0.000	0.000	0.000	0.000
182	A	191	PHE	0	-0.023	-0.005	33.956	0.003	0.003	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.813	0.916	39.466	0.046	0.046	0.000	0.000	0.000	0.000
184	A	193	LEU	0	0.035	0.014	42.636	0.000	0.000	0.000	0.000	0.000	0.000
185	A	194	ALA	0	0.019	0.000	46.216	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	195	THR	0	-0.010	-0.016	48.668	0.000	0.000	0.000	0.000	0.000	0.000
187	A	196	LYS	1	0.874	0.943	44.296	0.032	0.032	0.000	0.000	0.000	0.000
188	A	197	ASN	0	-0.048	-0.015	49.909	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	198	HIS	0	0.074	0.044	47.543	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	199	LYS	1	0.915	0.971	44.535	0.045	0.045	0.000	0.000	0.000	0.000
191	A	200	PRO	0	0.049	0.026	48.706	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	201	PHE	0	0.020	-0.019	46.603	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	202	SER	0	0.010	0.010	44.960	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	203	LEU	0	0.024	0.017	44.369	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	204	LEU	0	-0.029	0.005	44.202	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	205	PRO	0	0.069	0.027	39.233	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	206	LEU	0	0.014	0.012	40.388	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	207	ARG	1	0.825	0.873	42.026	0.039	0.039	0.000	0.000	0.000	0.000
199	A	208	GLN	0	-0.017	0.006	40.834	0.000	0.000	0.000	0.000	0.000	0.000
200	A	209	ALA	0	0.055	0.034	38.412	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	210	VAL	0	0.007	-0.013	39.739	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	211	ARG	1	0.752	0.852	42.631	0.064	0.064	0.000	0.000	0.000	0.000
203	A	212	LEU	0	-0.040	-0.009	38.183	0.000	0.000	0.000	0.000	0.000	0.000
204	A	213	ASN	0	-0.082	-0.045	36.123	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	214	PRO	0	0.017	0.021	39.385	0.003	0.003	0.000	0.000	0.000	0.000
206	A	215	ASP	-1	-0.862	-0.938	40.046	-0.054	-0.054	0.000	0.000	0.000	0.000
207	A	216	ASN	0	-0.058	-0.027	36.117	0.004	0.004	0.000	0.000	0.000	0.000
208	A	217	GLY	0	0.051	-0.002	39.751	0.002	0.002	0.000	0.000	0.000	0.000
209	A	218	TYR	0	0.006	-0.013	35.743	0.002	0.002	0.000	0.000	0.000	0.000
210	A	219	ILE	0	0.016	-0.005	37.524	0.003	0.003	0.000	0.000	0.000	0.000
211	A	220	LYS	1	0.831	0.933	40.145	0.047	0.047	0.000	0.000	0.000	0.000
212	A	221	VAL	0	0.015	0.005	42.721	0.002	0.002	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.029	-0.009	37.984	0.002	0.002	0.000	0.000	0.000	0.000
214	A	223	LEU	0	0.004	0.005	42.575	0.001	0.001	0.000	0.000	0.000	0.000
215	A	224	ALA	0	-0.002	0.003	44.882	0.002	0.002	0.000	0.000	0.000	0.000
216	A	225	LEU	0	-0.053	-0.026	43.782	0.002	0.002	0.000	0.000	0.000	0.000
217	A	226	LYS	1	0.833	0.897	44.270	0.037	0.037	0.000	0.000	0.000	0.000
218	A	227	LEU	0	-0.002	-0.008	46.759	0.001	0.001	0.000	0.000	0.000	0.000
219	A	228	GLN	0	-0.078	-0.057	50.017	0.001	0.001	0.000	0.000	0.000	0.000
220	A	229	ASP	-1	-0.857	-0.898	48.128	-0.024	-0.024	0.000	0.000	0.000	0.000
221	A	230	GLU	-1	-0.861	-0.909	48.448	-0.035	-0.035	0.000	0.000	0.000	0.000
222	A	231	GLY	0	0.007	0.010	52.374	0.000	0.000	0.000	0.000	0.000	0.000
223	A	232	GLN	0	-0.005	-0.011	52.778	0.000	0.000	0.000	0.000	0.000	0.000
224	A	233	GLU	-1	-0.803	-0.899	53.512	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	234	ALA	0	0.014	0.000	54.456	0.000	0.000	0.000	0.000	0.000	0.000
226	A	235	GLU	-1	-0.828	-0.866	51.848	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	236	GLY	0	0.048	0.014	50.472	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	237	GLU	-1	-0.767	-0.891	50.613	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	238	LYS	1	0.933	0.978	52.342	0.030	0.030	0.000	0.000	0.000	0.000
230	A	239	TYR	0	0.020	-0.004	47.178	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	240	ILE	0	-0.025	-0.006	47.227	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	241	GLU	-1	-0.889	-0.949	48.496	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	242	GLU	-1	-0.867	-0.925	47.810	-0.040	-0.040	0.000	0.000	0.000	0.000
234	A	243	ALA	0	-0.003	0.013	44.344	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	244	LEU	0	-0.030	-0.035	45.755	0.000	0.000	0.000	0.000	0.000	0.000
236	A	245	ALA	0	-0.039	-0.011	47.614	0.001	0.001	0.000	0.000	0.000	0.000
237	A	246	ASN	0	0.002	-0.008	44.420	0.000	0.000	0.000	0.000	0.000	0.000
238	A	247	MET	0	-0.114	-0.009	41.631	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	248	SER	0	-0.040	-0.032	42.373	0.002	0.002	0.000	0.000	0.000	0.000
240	A	249	SER	0	0.010	0.007	38.196	0.000	0.000	0.000	0.000	0.000	0.000
241	A	250	GLN	0	0.016	0.013	39.218	0.000	0.000	0.000	0.000	0.000	0.000
242	A	251	THR	0	0.080	0.018	37.688	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	252	TYR	0	0.004	-0.001	36.495	0.002	0.002	0.000	0.000	0.000	0.000
244	A	253	VAL	0	0.020	0.008	39.307	0.001	0.001	0.000	0.000	0.000	0.000
245	A	254	PHE	0	0.021	0.002	41.514	0.001	0.001	0.000	0.000	0.000	0.000
246	A	255	ARG	1	0.824	0.908	38.291	0.021	0.021	0.000	0.000	0.000	0.000
247	A	256	TYR	0	-0.051	-0.030	37.064	0.002	0.002	0.000	0.000	0.000	0.000
248	A	257	ALA	0	0.038	0.012	43.739	0.001	0.001	0.000	0.000	0.000	0.000
249	A	258	ALA	0	-0.001	0.002	46.777	0.001	0.001	0.000	0.000	0.000	0.000
250	A	259	LYS	1	0.917	0.969	45.332	0.027	0.027	0.000	0.000	0.000	0.000
251	A	260	PHE	0	0.009	0.008	48.235	0.001	0.001	0.000	0.000	0.000	0.000
252	A	261	TYR	0	0.057	0.016	50.066	0.001	0.001	0.000	0.000	0.000	0.000
253	A	262	ARG	1	0.915	0.957	51.424	0.013	0.013	0.000	0.000	0.000	0.000
254	A	263	ARG	1	0.712	0.820	48.998	0.024	0.024	0.000	0.000	0.000	0.000
255	A	264	LYS	1	0.872	0.951	53.989	0.021	0.021	0.000	0.000	0.000	0.000
256	A	265	GLY	0	0.009	0.016	56.330	0.001	0.001	0.000	0.000	0.000	0.000
257	A	266	SER	0	-0.046	-0.016	55.977	0.000	0.000	0.000	0.000	0.000	0.000
258	A	267	VAL	0	0.017	-0.018	55.809	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	268	ASP	-1	-0.862	-0.922	55.428	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	269	LYS	1	0.811	0.902	53.635	0.021	0.021	0.000	0.000	0.000	0.000
261	A	270	ALA	0	0.002	0.001	51.303	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	271	LEU	0	0.010	0.014	50.756	0.000	0.000	0.000	0.000	0.000	0.000
263	A	272	GLU	-1	-0.821	-0.903	51.372	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	273	LEU	0	-0.060	-0.020	47.508	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	274	LEU	0	0.003	-0.012	46.658	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.848	0.903	46.676	0.011	0.011	0.000	0.000	0.000	0.000
267	A	276	LYS	1	0.934	0.986	45.908	0.019	0.019	0.000	0.000	0.000	0.000
268	A	277	ALA	0	-0.028	0.002	42.745	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	278	LEU	0	-0.055	-0.022	42.273	0.001	0.001	0.000	0.000	0.000	0.000

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