FMO DATABASE

FMODB ID: 52ZKZ

Calculation Name: 5B4S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B4S

Chain ID: A

ChEMBL ID:

UniProt ID: O82856

Base Structure: X-ray

Registration Date: 2023-06-21

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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4349370.598161
FMO2-HF: Nuclear repulsion	4230802.706225
FMO2-HF: Total energy	-118567.891936
FMO2-MP2: Total energy	-118911.205711

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:3:ALA)

Summations of interaction energy for fragment #1(A:3:ALA)

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.
-2.605	-0.061	-0.004	-1.344	-1.194	0.006

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.013

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	5	GLY	0	0.020	0.015	3.790	-2.073	0.368	-0.003	-1.338	-1.099	0.006
4	A	6	VAL	0	0.003	0.004	6.156	0.495	0.495	0.000	0.000	0.000	0.000
5	A	7	ILE	0	-0.011	-0.002	9.301	-0.104	-0.104	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.026	0.019	11.909	0.033	0.033	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.061	0.014	13.952	0.104	0.104	0.000	0.000	0.000	0.000
8	A	10	GLY	0	-0.024	-0.030	16.941	0.065	0.065	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.791	-0.869	15.807	-0.469	-0.469	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.024	-0.017	17.749	0.043	0.043	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.775	0.857	14.838	0.484	0.484	0.000	0.000	0.000	0.000
12	A	14	VAL	0	0.005	0.005	17.039	0.024	0.024	0.000	0.000	0.000	0.000
13	A	15	TYR	0	0.007	-0.021	20.481	0.047	0.047	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.096	-0.033	22.622	0.014	0.014	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.052	-0.022	23.753	0.026	0.026	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.050	-0.037	21.329	0.023	0.023	0.000	0.000	0.000	0.000
17	A	19	PHE	0	0.010	0.001	21.799	0.000	0.000	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.736	-0.853	23.824	-0.259	-0.259	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.932	0.969	26.581	0.207	0.207	0.000	0.000	0.000	0.000
20	A	22	GLY	0	-0.029	-0.008	28.843	0.011	0.011	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.879	0.943	27.131	0.247	0.247	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.929	0.963	29.246	0.178	0.178	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.011	0.024	24.857	0.011	0.011	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.000	0.008	25.188	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	27	VAL	0	0.058	0.019	19.554	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	28	ASN	0	0.032	0.009	20.092	-0.069	-0.069	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.041	-0.019	20.836	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	30	TRP	0	-0.013	-0.025	20.383	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.004	0.006	14.108	0.035	0.035	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.030	0.001	17.139	-0.054	-0.054	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.025	0.006	19.293	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.002	-0.003	16.717	0.013	0.013	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.039	-0.026	14.919	-0.077	-0.077	0.000	0.000	0.000	0.000
34	A	36	MET	0	-0.055	-0.033	15.863	0.015	0.015	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.922	-0.977	18.937	-0.350	-0.350	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.036	0.023	13.870	0.012	0.012	0.000	0.000	0.000	0.000
37	A	39	TYR	0	-0.037	-0.011	15.631	0.010	0.010	0.000	0.000	0.000	0.000
38	A	40	PRO	0	-0.053	-0.040	16.762	0.025	0.025	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.850	-0.908	17.542	-0.261	-0.261	0.000	0.000	0.000	0.000
40	A	42	ASN	0	-0.029	-0.015	12.865	0.045	0.045	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.009	0.020	13.576	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.023	-0.016	9.528	0.027	0.027	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.027	-0.023	12.673	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.064	-0.037	5.719	0.191	0.191	0.000	0.000	0.000	0.000
45	A	47	TYR	0	0.063	0.019	9.746	-0.145	-0.145	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.062	-0.021	8.884	0.144	0.144	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.845	-0.911	5.433	-2.161	-2.161	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.015	-0.006	4.375	0.458	0.561	-0.001	-0.006	-0.095	0.000
49	A	51	GLY	0	-0.025	0.001	6.940	0.344	0.344	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.081	0.022	8.843	0.143	0.143	0.000	0.000	0.000	0.000
51	A	53	TRP	0	-0.043	-0.031	10.335	0.168	0.168	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.788	0.881	10.626	0.249	0.249	0.000	0.000	0.000	0.000
53	A	55	TYR	0	-0.027	-0.033	12.368	0.080	0.080	0.000	0.000	0.000	0.000
54	A	56	CYS	0	0.039	0.014	14.367	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.892	-0.908	17.907	-0.096	-0.096	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.032	-0.019	20.408	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.822	-0.902	24.021	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	60	TYR	0	0.037	0.025	21.565	0.009	0.009	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.791	-0.911	24.323	-0.120	-0.120	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.050	-0.019	27.676	0.008	0.008	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.071	-0.028	24.799	0.009	0.009	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.023	-0.008	23.630	0.009	0.009	0.000	0.000	0.000	0.000
63	A	65	GLY	0	-0.047	-0.008	27.345	0.001	0.001	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.001	0.009	27.416	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	SER	0	-0.018	-0.022	31.312	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.902	-0.934	31.527	-0.086	-0.086	0.000	0.000	0.000	0.000
67	A	69	TYR	0	-0.065	-0.061	30.501	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.935	0.953	27.631	0.123	0.123	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.006	0.010	28.044	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.805	-0.938	22.964	-0.099	-0.099	0.000	0.000	0.000	0.000
71	A	73	THR	0	0.026	0.017	20.505	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	74	PHE	0	-0.026	-0.036	18.301	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.026	0.006	15.612	0.002	0.002	0.000	0.000	0.000	0.000
74	A	76	PRO	0	-0.028	-0.017	14.308	0.015	0.015	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.008	-0.021	15.853	0.005	0.005	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.003	0.015	18.901	0.031	0.031	0.000	0.000	0.000	0.000
77	A	79	VAL	0	-0.023	0.006	20.741	0.023	0.023	0.000	0.000	0.000	0.000
78	A	80	THR	0	0.019	-0.016	22.799	0.001	0.001	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.053	-0.036	25.260	0.003	0.003	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.004	0.010	27.568	0.008	0.008	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.029	0.016	29.526	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.757	-0.864	25.471	-0.196	-0.196	0.000	0.000	0.000	0.000
83	A	85	PHE	0	0.007	0.011	24.401	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.038	0.012	27.361	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.924	-0.956	29.430	-0.141	-0.141	0.000	0.000	0.000	0.000
86	A	88	TYR	0	0.014	0.005	20.092	0.004	0.004	0.000	0.000	0.000	0.000
87	A	89	PHE	0	-0.006	-0.018	25.813	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.855	0.914	27.262	0.113	0.113	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.926	0.962	28.918	0.164	0.164	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.005	0.006	23.561	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	93	PHE	0	0.020	0.002	20.668	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.014	0.004	24.098	0.004	0.004	0.000	0.000	0.000	0.000
93	A	95	PRO	0	-0.022	0.011	26.705	0.005	0.005	0.000	0.000	0.000	0.000
94	A	96	TYR	0	-0.046	-0.034	22.005	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.007	0.001	20.004	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.054	-0.021	22.593	0.015	0.015	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.001	0.031	25.971	0.012	0.012	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.877	0.939	27.728	0.103	0.103	0.000	0.000	0.000	0.000
99	A	101	SER	0	0.030	0.001	30.452	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	102	ASN	0	-0.064	-0.055	32.943	0.005	0.005	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.007	0.034	31.573	0.006	0.006	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.000	-0.003	33.555	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	105	ASN	0	0.069	0.000	34.446	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.009	0.013	35.665	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.842	-0.926	33.258	-0.083	-0.083	0.000	0.000	0.000	0.000
106	A	108	MET	0	-0.029	0.010	30.209	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	109	LEU	0	0.000	0.006	31.855	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.020	-0.011	34.085	0.004	0.004	0.000	0.000	0.000	0.000
109	A	111	TRP	0	0.031	0.015	24.135	0.005	0.005	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.075	0.035	29.845	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	VAL	0	-0.035	-0.003	30.879	0.006	0.006	0.000	0.000	0.000	0.000
112	A	114	GLN	0	-0.047	-0.026	30.137	0.001	0.001	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.031	-0.006	26.136	0.007	0.007	0.000	0.000	0.000	0.000
114	A	116	THR	0	-0.054	-0.038	28.159	0.007	0.007	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.036	-0.008	30.339	0.007	0.007	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.044	-0.013	33.206	0.005	0.005	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.029	-0.009	35.432	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.075	0.018	37.834	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	121	GLY	0	-0.002	0.001	38.868	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.074	-0.029	38.299	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	PHE	0	0.002	0.000	31.603	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.039	0.001	36.109	0.005	0.005	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.002	-0.026	35.029	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.843	-0.898	35.556	-0.078	-0.078	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.856	-0.946	34.836	-0.101	-0.101	0.000	0.000	0.000	0.000
126	A	128	THR	0	-0.099	-0.046	34.198	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.037	0.012	31.960	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.032	-0.005	28.931	0.005	0.005	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.756	-0.878	30.642	-0.075	-0.075	0.000	0.000	0.000	0.000
130	A	132	PRO	0	0.005	0.022	30.681	0.006	0.006	0.000	0.000	0.000	0.000
131	A	133	TYR	0	-0.002	-0.042	33.806	0.002	0.002	0.000	0.000	0.000	0.000
132	A	134	PRO	0	0.049	0.031	36.443	0.002	0.002	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.031	-0.010	37.416	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.875	0.959	37.137	0.030	0.030	0.000	0.000	0.000	0.000
135	A	137	SER	0	0.051	0.026	37.152	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.821	0.865	30.388	0.067	0.067	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.028	-0.016	32.175	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.863	-0.939	33.506	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.987	0.986	33.039	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	142	ASN	0	-0.020	-0.020	32.365	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.816	0.928	32.046	0.056	0.056	0.000	0.000	0.000	0.000
142	A	144	ARG	1	1.011	1.005	25.767	0.034	0.034	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.044	-0.008	28.017	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.001	-0.004	28.149	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.004	-0.003	26.656	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	148	THR	0	0.026	0.013	23.189	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.872	0.943	23.374	0.013	0.013	0.000	0.000	0.000	0.000
148	A	150	ILE	0	0.026	0.022	24.227	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	152	GLY	0	-0.011	0.000	19.641	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	153	ALA	0	-0.029	-0.015	19.967	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.007	0.000	19.192	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	155	GLN	0	-0.030	-0.021	15.227	0.005	0.005	0.000	0.000	0.000	0.000
153	A	156	SER	0	0.007	0.009	15.652	0.002	0.002	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.034	0.004	17.373	0.003	0.003	0.000	0.000	0.000	0.000
155	A	158	PHE	0	-0.013	-0.010	8.802	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.815	-0.897	12.551	-0.153	-0.153	0.000	0.000	0.000	0.000
157	A	160	THR	0	-0.105	-0.063	13.647	0.010	0.010	0.000	0.000	0.000	0.000
158	A	161	GLN	0	-0.057	-0.029	16.038	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	162	GLN	0	0.076	0.047	7.862	-0.163	-0.163	0.000	0.000	0.000	0.000
160	A	163	ASP	-1	-0.811	-0.906	12.860	-0.570	-0.570	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.914	0.955	14.849	0.224	0.224	0.000	0.000	0.000	0.000
162	A	165	TYR	0	0.062	0.039	14.690	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	VAL	0	0.045	0.041	12.142	0.013	0.013	0.000	0.000	0.000	0.000
164	A	167	MET	0	-0.051	-0.026	15.406	0.018	0.018	0.000	0.000	0.000	0.000
165	A	168	SER	0	-0.059	-0.040	18.698	0.029	0.029	0.000	0.000	0.000	0.000
166	A	169	HIS	0	0.064	0.024	17.046	0.011	0.011	0.000	0.000	0.000	0.000
167	A	170	TYR	0	-0.022	-0.021	14.170	0.029	0.029	0.000	0.000	0.000	0.000
168	A	171	ALA	0	0.004	0.004	19.704	0.025	0.025	0.000	0.000	0.000	0.000
169	A	172	HIS	0	-0.022	-0.009	22.258	0.022	0.022	0.000	0.000	0.000	0.000
170	A	173	ILE	0	0.026	0.024	18.560	0.019	0.019	0.000	0.000	0.000	0.000
171	A	174	ASP	-1	-0.868	-0.946	22.939	-0.225	-0.225	0.000	0.000	0.000	0.000
172	A	175	GLN	0	-0.090	-0.070	25.307	0.036	0.036	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.848	-0.913	26.170	-0.180	-0.180	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.890	0.942	23.815	0.246	0.246	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.024	-0.006	25.890	0.013	0.013	0.000	0.000	0.000	0.000
176	A	179	VAL	0	0.006	0.001	27.678	0.016	0.016	0.000	0.000	0.000	0.000
177	A	180	PRO	0	0.003	0.008	29.780	0.013	0.013	0.000	0.000	0.000	0.000
178	A	181	VAL	0	0.033	0.018	28.551	0.012	0.012	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.032	-0.017	30.350	0.012	0.012	0.000	0.000	0.000	0.000
180	A	183	ASN	0	-0.026	-0.022	33.204	0.010	0.010	0.000	0.000	0.000	0.000
181	A	184	ALA	0	-0.001	0.008	35.087	0.009	0.009	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.019	-0.014	32.095	0.008	0.008	0.000	0.000	0.000	0.000
183	A	186	LYS	1	0.949	0.985	36.439	0.127	0.127	0.000	0.000	0.000	0.000
184	A	187	GLY	0	-0.037	-0.011	38.885	0.007	0.007	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.077	-0.027	37.664	0.007	0.007	0.000	0.000	0.000	0.000
186	A	189	GLY	0	-0.035	-0.012	41.315	0.002	0.002	0.000	0.000	0.000	0.000
187	A	190	PHE	0	-0.037	-0.014	36.500	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	THR	0	-0.025	-0.035	36.650	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	192	ALA	0	-0.012	0.001	35.130	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	193	PHE	0	0.003	-0.004	30.661	0.003	0.003	0.000	0.000	0.000	0.000
191	A	194	ASP	-1	-0.881	-0.927	30.529	-0.172	-0.172	0.000	0.000	0.000	0.000
192	A	195	ARG	1	0.931	0.972	31.014	0.125	0.125	0.000	0.000	0.000	0.000
193	A	196	TYR	0	0.008	-0.008	32.466	0.001	0.001	0.000	0.000	0.000	0.000
194	A	197	ASN	0	0.056	0.019	25.974	0.013	0.013	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.014	-0.015	29.384	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	199	VAL	0	0.000	0.010	26.736	0.002	0.002	0.000	0.000	0.000	0.000
197	A	200	GLY	0	0.036	0.018	25.510	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.037	-0.015	25.859	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	202	ALA	0	-0.010	-0.018	28.413	0.002	0.002	0.000	0.000	0.000	0.000
200	A	203	PHE	0	0.007	0.001	21.363	0.009	0.009	0.000	0.000	0.000	0.000
201	A	204	GLN	0	0.094	0.063	23.695	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.001	0.004	25.231	0.009	0.009	0.000	0.000	0.000	0.000
203	A	206	GLN	0	-0.032	0.004	27.867	0.018	0.018	0.000	0.000	0.000	0.000
204	A	207	VAL	0	0.003	0.000	21.786	0.012	0.012	0.000	0.000	0.000	0.000
205	A	208	ASN	0	0.046	0.053	25.229	0.007	0.007	0.000	0.000	0.000	0.000
206	A	209	THR	0	-0.041	-0.043	26.570	0.016	0.016	0.000	0.000	0.000	0.000
207	A	210	GLY	0	0.030	0.033	29.222	0.010	0.010	0.000	0.000	0.000	0.000
208	A	211	SER	0	0.008	-0.004	30.518	0.013	0.013	0.000	0.000	0.000	0.000
209	A	212	ILE	0	0.007	0.013	31.450	0.009	0.009	0.000	0.000	0.000	0.000
210	A	213	GLY	0	0.030	0.010	33.713	0.005	0.005	0.000	0.000	0.000	0.000
211	A	214	SER	0	-0.007	-0.038	36.867	0.005	0.005	0.000	0.000	0.000	0.000
212	A	215	ILE	0	-0.034	-0.016	35.050	0.006	0.006	0.000	0.000	0.000	0.000
213	A	216	SER	0	0.012	0.014	38.279	0.005	0.005	0.000	0.000	0.000	0.000
214	A	217	ALA	0	-0.051	-0.029	41.542	0.005	0.005	0.000	0.000	0.000	0.000
215	A	218	PHE	0	0.070	0.016	40.295	0.005	0.005	0.000	0.000	0.000	0.000
216	A	219	SER	0	0.046	0.019	42.410	0.002	0.002	0.000	0.000	0.000	0.000
217	A	220	SER	0	-0.038	-0.023	45.228	0.003	0.003	0.000	0.000	0.000	0.000
218	A	221	VAL	0	-0.012	0.018	43.412	0.004	0.004	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.964	0.978	44.090	0.093	0.093	0.000	0.000	0.000	0.000
220	A	223	SER	0	-0.043	-0.027	46.505	0.003	0.003	0.000	0.000	0.000	0.000
221	A	224	ALA	0	-0.041	-0.008	49.526	0.003	0.003	0.000	0.000	0.000	0.000
222	A	225	GLY	0	0.022	0.016	49.779	0.003	0.003	0.000	0.000	0.000	0.000
223	A	226	ASN	0	-0.005	-0.015	46.251	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	227	CYS	0	-0.066	-0.008	37.731	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.029	0.026	45.684	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	229	SER	0	-0.034	-0.019	46.881	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	230	LEU	0	-0.006	0.008	41.003	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	231	SER	0	0.055	0.028	39.569	0.001	0.001	0.000	0.000	0.000	0.000
229	A	232	ALA	0	0.027	-0.001	41.398	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	233	GLU	-1	-0.851	-0.936	36.349	-0.120	-0.120	0.000	0.000	0.000	0.000
231	A	234	THR	0	0.018	0.012	36.737	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	236	PHE	0	0.060	0.018	33.973	0.001	0.001	0.000	0.000	0.000	0.000
233	A	237	ALA	0	0.045	0.027	33.359	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	238	THR	0	-0.039	-0.020	34.261	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	239	TYR	0	-0.039	-0.030	36.597	0.000	0.000	0.000	0.000	0.000	0.000
236	A	240	LEU	0	0.005	-0.003	31.576	0.003	0.003	0.000	0.000	0.000	0.000
237	A	241	THR	0	0.023	-0.002	31.505	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	242	ASP	-1	-0.747	-0.839	33.465	-0.101	-0.101	0.000	0.000	0.000	0.000
239	A	243	GLN	0	-0.060	-0.042	36.501	0.005	0.005	0.000	0.000	0.000	0.000
240	A	244	TYR	0	-0.017	-0.028	26.958	0.001	0.001	0.000	0.000	0.000	0.000
241	A	245	ILE	0	0.033	0.020	32.180	0.002	0.002	0.000	0.000	0.000	0.000
242	A	246	ARG	1	0.862	0.936	33.639	0.093	0.093	0.000	0.000	0.000	0.000
243	A	247	TRP	0	0.009	-0.001	29.666	0.005	0.005	0.000	0.000	0.000	0.000
244	A	248	LEU	0	0.053	0.028	28.659	0.004	0.004	0.000	0.000	0.000	0.000
245	A	249	LYS	1	0.943	0.968	32.369	0.093	0.093	0.000	0.000	0.000	0.000
246	A	250	SER	0	-0.060	-0.009	34.858	0.008	0.008	0.000	0.000	0.000	0.000
247	A	251	SER	0	0.089	0.043	36.489	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	252	SER	0	-0.067	-0.035	37.948	0.002	0.002	0.000	0.000	0.000	0.000
249	A	253	LEU	0	-0.154	-0.082	36.481	0.000	0.000	0.000	0.000	0.000	0.000
250	A	254	GLY	0	-0.001	-0.003	32.696	0.000	0.000	0.000	0.000	0.000	0.000
251	A	255	ASP	-1	-0.957	-0.973	32.157	-0.084	-0.084	0.000	0.000	0.000	0.000
252	A	256	ASP	-1	-0.803	-0.890	26.979	-0.150	-0.150	0.000	0.000	0.000	0.000
253	A	257	PRO	0	-0.028	-0.024	29.753	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.905	-0.949	27.483	-0.089	-0.089	0.000	0.000	0.000	0.000
255	A	259	ASN	0	-0.022	-0.023	24.035	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	260	CYS	0	0.001	-0.022	26.824	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	261	TRP	0	-0.036	-0.005	20.854	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	262	ARG	1	0.894	0.942	21.986	0.249	0.249	0.000	0.000	0.000	0.000
259	A	263	ALA	0	-0.011	-0.005	25.501	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.001	-0.017	28.603	0.000	0.000	0.000	0.000	0.000	0.000
261	A	265	MET	0	0.024	0.037	21.346	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	266	ALA	0	0.006	0.003	25.477	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	267	LEU	0	-0.018	-0.016	26.349	0.003	0.003	0.000	0.000	0.000	0.000
264	A	268	ASP	-1	-0.857	-0.917	27.451	-0.145	-0.145	0.000	0.000	0.000	0.000
265	A	269	ILE	0	-0.029	-0.018	22.318	0.003	0.003	0.000	0.000	0.000	0.000
266	A	270	TYR	0	0.007	-0.002	26.535	0.004	0.004	0.000	0.000	0.000	0.000
267	A	271	LYS	1	0.917	0.948	29.284	0.133	0.133	0.000	0.000	0.000	0.000
268	A	272	LYS	1	0.887	0.958	26.800	0.160	0.160	0.000	0.000	0.000	0.000
269	A	273	ASP	-1	-0.799	-0.880	25.736	-0.229	-0.229	0.000	0.000	0.000	0.000
270	A	274	PRO	0	0.026	0.038	28.083	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	275	THR	0	-0.045	-0.043	27.462	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	276	MET	0	-0.030	-0.017	24.900	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	277	GLY	0	0.042	0.022	23.370	-0.025	-0.025	0.000	0.000	0.000	0.000
274	A	278	SER	0	0.003	0.003	21.043	-0.023	-0.023	0.000	0.000	0.000	0.000
275	A	279	VAL	0	0.081	0.029	14.899	0.024	0.024	0.000	0.000	0.000	0.000
276	A	280	SER	0	-0.025	-0.014	17.952	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	281	VAL	0	0.007	0.008	19.006	0.021	0.021	0.000	0.000	0.000	0.000
278	A	282	VAL	0	0.005	0.013	18.343	0.024	0.024	0.000	0.000	0.000	0.000
279	A	283	ASN	0	0.048	0.024	14.537	0.001	0.001	0.000	0.000	0.000	0.000
280	A	284	GLN	0	-0.047	-0.022	18.295	0.042	0.042	0.000	0.000	0.000	0.000
281	A	285	VAL	0	-0.013	-0.009	21.468	0.027	0.027	0.000	0.000	0.000	0.000
282	A	286	ILE	0	0.014	0.012	18.074	0.023	0.023	0.000	0.000	0.000	0.000
283	A	287	ASN	0	-0.012	-0.014	17.047	0.023	0.023	0.000	0.000	0.000	0.000
284	A	288	ALA	0	-0.070	-0.021	20.951	0.025	0.025	0.000	0.000	0.000	0.000
285	A	289	SER	0	-0.054	-0.036	24.494	0.023	0.023	0.000	0.000	0.000	0.000
286	A	290	TYR	0	-0.097	-0.053	22.546	0.009	0.009	0.000	0.000	0.000	0.000
287	A	291	PRO	0	0.045	0.047	20.464	-0.021	-0.021	0.000	0.000	0.000	0.000
288	A	292	GLY	0	0.001	-0.014	19.603	0.015	0.015	0.000	0.000	0.000	0.000
289	A	293	ASN	0	-0.026	-0.017	18.102	0.006	0.006	0.000	0.000	0.000	0.000
290	A	294	SER	0	0.031	0.032	21.093	0.019	0.019	0.000	0.000	0.000	0.000
291	A	295	GLY	0	0.070	0.022	24.814	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	296	LYS	1	0.902	0.948	27.591	0.083	0.083	0.000	0.000	0.000	0.000
293	A	298	PRO	0	-0.039	-0.006	32.198	0.006	0.006	0.000	0.000	0.000	0.000
294	A	299	THR	0	0.000	-0.006	34.910	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	300	SER	0	-0.057	-0.074	37.395	0.006	0.006	0.000	0.000	0.000	0.000
296	A	301	GLY	0	-0.025	-0.006	39.584	0.004	0.004	0.000	0.000	0.000	0.000
297	A	302	ILE	0	-0.014	-0.005	41.139	0.005	0.005	0.000	0.000	0.000	0.000
298	A	303	LYS	1	0.935	0.976	44.055	0.063	0.063	0.000	0.000	0.000	0.000
299	A	304	TRP	0	0.000	-0.018	40.406	0.001	0.001	0.000	0.000	0.000	0.000
300	A	305	SER	0	-0.075	-0.045	45.640	0.002	0.002	0.000	0.000	0.000	0.000
301	A	306	LYS	1	0.961	0.984	45.326	0.083	0.083	0.000	0.000	0.000	0.000
302	A	307	ASN	0	-0.006	0.021	42.157	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	308	MET	0	0.001	0.001	35.315	0.002	0.002	0.000	0.000	0.000	0.000
304	A	309	SER	0	-0.063	-0.028	40.662	0.004	0.004	0.000	0.000	0.000	0.000
305	A	310	TRP	0	0.006	0.013	33.385	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	311	GLN	0	0.046	0.033	34.724	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)