FMO DATABASE

FMODB ID: YZ6L2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4350928.847022
FMO2-HF: Nuclear repulsion	4232360.341639
FMO2-HF: Total energy	-118568.505382
FMO2-MP2: Total energy	-118911.861288

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.
-2.363	0.177	-0.008	-1.334	-1.199	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 : 0.025 / q_NPA : 0.011

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	0.025	0.017	3.802	-1.990	0.445	-0.007	-1.327	-1.102	0.006
4	A	6	VAL	0	-0.007	0.000	6.219	0.491	0.491	0.000	0.000	0.000	0.000
5	A	7	ILE	0	-0.004	0.004	9.379	-0.118	-0.118	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.022	0.027	11.996	0.032	0.032	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.059	0.017	13.952	0.103	0.103	0.000	0.000	0.000	0.000
8	A	10	GLY	0	-0.026	-0.034	17.003	0.064	0.064	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.779	-0.854	15.796	-0.458	-0.458	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.022	-0.011	17.749	0.043	0.043	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.737	0.817	14.858	0.467	0.467	0.000	0.000	0.000	0.000
12	A	14	VAL	0	0.004	0.006	17.121	0.025	0.025	0.000	0.000	0.000	0.000
13	A	15	TYR	0	0.016	-0.015	20.557	0.044	0.044	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.093	-0.037	22.682	0.013	0.013	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.057	-0.023	23.792	0.025	0.025	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.027	-0.030	21.461	0.021	0.021	0.000	0.000	0.000	0.000
17	A	19	PHE	0	-0.012	-0.012	21.906	0.001	0.001	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.737	-0.862	23.885	-0.251	-0.251	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.859	0.926	26.634	0.217	0.217	0.000	0.000	0.000	0.000
20	A	22	GLY	0	-0.034	-0.009	28.907	0.010	0.010	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.861	0.939	26.137	0.248	0.248	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.924	0.956	29.256	0.172	0.172	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.004	0.022	24.793	0.010	0.010	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.003	-0.005	25.416	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	27	VAL	0	0.049	0.017	19.520	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	28	ASN	0	0.024	0.006	20.192	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.016	0.003	20.937	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	30	TRP	0	-0.005	-0.015	20.336	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.005	0.006	14.374	0.032	0.032	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.024	0.009	17.092	-0.052	-0.052	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.026	0.009	19.198	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.001	-0.004	16.604	0.013	0.013	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.037	-0.030	14.827	-0.072	-0.072	0.000	0.000	0.000	0.000
34	A	36	MET	0	-0.049	-0.033	15.774	0.016	0.016	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.890	-0.966	18.853	-0.321	-0.321	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.014	0.017	13.809	0.016	0.016	0.000	0.000	0.000	0.000
37	A	39	TYR	0	-0.011	-0.016	15.520	0.011	0.011	0.000	0.000	0.000	0.000
38	A	40	PRO	0	-0.036	-0.029	16.712	0.025	0.025	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.811	-0.867	17.411	-0.240	-0.240	0.000	0.000	0.000	0.000
40	A	42	ASN	0	-0.055	-0.032	12.855	0.017	0.017	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.010	0.022	13.567	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.027	-0.022	9.441	0.020	0.020	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.019	-0.023	12.637	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.075	-0.047	5.708	0.158	0.158	0.000	0.000	0.000	0.000
45	A	47	TYR	0	0.050	0.009	9.679	-0.100	-0.100	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.037	-0.015	8.896	0.207	0.207	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.845	-0.897	5.403	-2.055	-2.055	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.021	-0.006	4.318	0.435	0.540	-0.001	-0.007	-0.097	0.000
49	A	51	GLY	0	-0.020	0.003	6.977	0.325	0.325	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.077	0.022	8.841	0.121	0.121	0.000	0.000	0.000	0.000
51	A	53	TRP	0	-0.046	-0.034	10.558	0.150	0.150	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.754	0.848	10.622	0.187	0.187	0.000	0.000	0.000	0.000
53	A	55	TYR	0	-0.035	-0.034	12.410	0.075	0.075	0.000	0.000	0.000	0.000
54	A	56	CYS	0	0.017	-0.001	14.382	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.869	-0.898	17.926	-0.072	-0.072	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.018	-0.013	20.410	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.804	-0.882	24.025	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	60	TYR	0	0.049	0.032	21.596	0.009	0.009	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.777	-0.889	24.307	-0.101	-0.101	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.051	-0.023	27.655	0.007	0.007	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.073	-0.028	24.766	0.009	0.009	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.020	-0.006	23.318	0.010	0.010	0.000	0.000	0.000	0.000
63	A	65	GLY	0	-0.050	-0.010	27.304	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.006	0.011	27.388	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	SER	0	0.003	-0.008	31.281	0.002	0.002	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.853	-0.902	31.423	-0.078	-0.078	0.000	0.000	0.000	0.000
67	A	69	TYR	0	-0.074	-0.065	30.517	0.001	0.001	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.866	0.896	27.701	0.106	0.106	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.001	0.017	28.058	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.837	-0.951	23.034	-0.077	-0.077	0.000	0.000	0.000	0.000
71	A	73	THR	0	0.026	0.017	20.704	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	74	PHE	0	-0.010	-0.029	18.369	0.004	0.004	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.023	0.006	15.646	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	PRO	0	-0.031	-0.016	14.255	0.015	0.015	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.007	-0.025	15.870	0.003	0.003	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.005	0.020	18.917	0.028	0.028	0.000	0.000	0.000	0.000
77	A	79	VAL	0	-0.030	-0.002	20.752	0.021	0.021	0.000	0.000	0.000	0.000
78	A	80	THR	0	0.020	-0.014	22.822	0.002	0.002	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.057	-0.041	25.336	0.002	0.002	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.000	0.009	27.598	0.007	0.007	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.042	0.024	29.548	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.772	-0.874	25.638	-0.183	-0.183	0.000	0.000	0.000	0.000
83	A	85	PHE	0	0.017	0.017	24.630	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.056	0.026	27.403	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.834	-0.913	29.659	-0.129	-0.129	0.000	0.000	0.000	0.000
86	A	88	TYR	0	0.034	0.023	20.218	0.005	0.005	0.000	0.000	0.000	0.000
87	A	89	PHE	0	-0.006	-0.018	25.876	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.816	0.897	27.325	0.108	0.108	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.843	0.910	28.931	0.153	0.153	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.003	0.003	23.656	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	93	PHE	0	0.015	0.003	20.814	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.012	0.003	24.174	0.004	0.004	0.000	0.000	0.000	0.000
93	A	95	PRO	0	-0.010	0.020	26.780	0.004	0.004	0.000	0.000	0.000	0.000
94	A	96	TYR	0	-0.021	-0.020	22.071	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.020	-0.009	20.144	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.038	-0.012	22.621	0.014	0.014	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.006	0.028	25.998	0.011	0.011	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.827	0.906	27.766	0.094	0.094	0.000	0.000	0.000	0.000
99	A	101	SER	0	0.042	0.008	30.479	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	102	ASN	0	-0.050	-0.043	32.974	0.004	0.004	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.048	0.001	31.632	0.007	0.007	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.006	-0.015	33.632	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	105	ASN	0	0.067	-0.010	34.514	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.019	0.019	35.727	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.807	-0.886	33.215	-0.074	-0.074	0.000	0.000	0.000	0.000
106	A	108	MET	0	-0.011	0.019	30.289	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.001	0.006	31.918	0.002	0.002	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.023	-0.011	34.147	0.004	0.004	0.000	0.000	0.000	0.000
109	A	111	TRP	0	0.037	0.015	24.190	0.004	0.004	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.080	0.038	29.901	0.003	0.003	0.000	0.000	0.000	0.000
111	A	113	VAL	0	-0.037	-0.005	30.937	0.006	0.006	0.000	0.000	0.000	0.000
112	A	114	GLN	0	-0.060	-0.028	30.439	0.002	0.002	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.025	-0.003	26.158	0.007	0.007	0.000	0.000	0.000	0.000
114	A	116	THR	0	-0.055	-0.045	28.214	0.007	0.007	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.039	-0.007	30.389	0.007	0.007	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.050	-0.014	33.300	0.004	0.004	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.042	0.002	35.479	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.067	0.015	37.888	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.004	0.004	38.922	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.079	-0.037	38.319	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	PHE	0	0.003	-0.001	31.559	0.000	0.000	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.054	-0.014	36.168	0.004	0.004	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.004	-0.024	35.079	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.819	-0.868	35.595	-0.069	-0.069	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.828	-0.923	34.882	-0.093	-0.093	0.000	0.000	0.000	0.000
126	A	128	THR	0	-0.092	-0.054	34.238	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.033	0.013	32.000	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.040	-0.010	29.045	0.005	0.005	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.744	-0.865	30.678	-0.060	-0.060	0.000	0.000	0.000	0.000
130	A	132	PRO	0	0.003	0.020	30.725	0.005	0.005	0.000	0.000	0.000	0.000
131	A	133	TYR	0	0.007	-0.031	33.839	0.002	0.002	0.000	0.000	0.000	0.000
132	A	134	PRO	0	0.052	0.041	36.472	0.002	0.002	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.020	-0.003	37.438	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.794	0.897	37.305	0.018	0.018	0.000	0.000	0.000	0.000
135	A	137	SER	0	0.043	0.021	37.334	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.827	0.857	30.309	0.055	0.055	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.019	-0.011	32.175	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.793	-0.883	33.500	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	141	LYS	1	1.000	0.993	33.040	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	142	ASN	0	-0.065	-0.047	32.378	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.806	0.907	32.214	0.044	0.044	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.983	0.990	25.844	0.023	0.023	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.048	0.000	28.034	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	146	ALA	0	-0.004	-0.004	28.178	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.019	0.009	26.748	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	148	THR	0	0.013	-0.011	23.211	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.874	0.947	23.407	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	ILE	0	0.035	0.025	24.253	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	152	GLY	0	-0.003	0.005	19.686	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	153	ALA	0	-0.028	0.000	20.015	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.008	0.000	19.277	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	155	GLN	0	-0.002	-0.009	15.474	0.009	0.009	0.000	0.000	0.000	0.000
153	A	156	SER	0	0.002	-0.007	15.643	0.005	0.005	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.035	0.004	17.383	0.002	0.002	0.000	0.000	0.000	0.000
155	A	158	PHE	0	-0.008	-0.006	8.823	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.812	-0.876	12.528	-0.092	-0.092	0.000	0.000	0.000	0.000
157	A	160	THR	0	-0.102	-0.064	13.662	0.009	0.009	0.000	0.000	0.000	0.000
158	A	161	GLN	0	-0.058	-0.034	16.053	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	162	GLN	0	0.076	0.048	7.999	-0.187	-0.187	0.000	0.000	0.000	0.000
160	A	163	ASP	-1	-0.784	-0.883	12.899	-0.539	-0.539	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.882	0.938	14.898	0.196	0.196	0.000	0.000	0.000	0.000
162	A	165	TYR	0	0.060	0.041	14.876	0.000	0.000	0.000	0.000	0.000	0.000
163	A	166	VAL	0	0.041	0.034	12.222	0.010	0.010	0.000	0.000	0.000	0.000
164	A	167	MET	0	-0.042	-0.024	15.484	0.013	0.013	0.000	0.000	0.000	0.000
165	A	168	SER	0	-0.057	-0.031	18.776	0.028	0.028	0.000	0.000	0.000	0.000
166	A	169	HIS	0	0.064	0.023	17.063	0.009	0.009	0.000	0.000	0.000	0.000
167	A	170	TYR	0	-0.029	-0.031	14.259	0.030	0.030	0.000	0.000	0.000	0.000
168	A	171	ALA	0	-0.007	-0.001	19.762	0.024	0.024	0.000	0.000	0.000	0.000
169	A	172	HIS	0	-0.022	-0.019	22.340	0.021	0.021	0.000	0.000	0.000	0.000
170	A	173	ILE	0	0.032	0.025	18.558	0.017	0.017	0.000	0.000	0.000	0.000
171	A	174	ASP	-1	-0.812	-0.898	22.980	-0.215	-0.215	0.000	0.000	0.000	0.000
172	A	175	GLN	0	-0.079	-0.059	25.356	0.032	0.032	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.864	-0.915	26.197	-0.166	-0.166	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.879	0.927	23.787	0.225	0.225	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.022	-0.001	25.792	0.012	0.012	0.000	0.000	0.000	0.000
176	A	179	VAL	0	0.013	0.001	27.711	0.015	0.015	0.000	0.000	0.000	0.000
177	A	180	PRO	0	0.008	0.009	29.882	0.011	0.011	0.000	0.000	0.000	0.000
178	A	181	VAL	0	0.034	0.020	28.495	0.011	0.011	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.028	-0.013	30.246	0.010	0.010	0.000	0.000	0.000	0.000
180	A	183	ASN	0	-0.033	-0.028	33.223	0.011	0.011	0.000	0.000	0.000	0.000
181	A	184	ALA	0	-0.001	0.008	34.966	0.009	0.009	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.017	-0.012	31.964	0.007	0.007	0.000	0.000	0.000	0.000
183	A	186	LYS	1	0.963	0.988	36.356	0.120	0.120	0.000	0.000	0.000	0.000
184	A	187	GLY	0	-0.042	-0.011	38.799	0.007	0.007	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.082	-0.031	37.571	0.007	0.007	0.000	0.000	0.000	0.000
186	A	189	GLY	0	-0.032	-0.009	41.202	0.002	0.002	0.000	0.000	0.000	0.000
187	A	190	PHE	0	-0.043	-0.019	36.423	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	THR	0	-0.020	-0.033	36.527	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	192	ALA	0	-0.021	0.001	35.101	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	193	PHE	0	0.007	-0.007	30.598	0.003	0.003	0.000	0.000	0.000	0.000
191	A	194	ASP	-1	-0.861	-0.919	30.619	-0.170	-0.170	0.000	0.000	0.000	0.000
192	A	195	ARG	1	0.908	0.962	31.113	0.126	0.126	0.000	0.000	0.000	0.000
193	A	196	TYR	0	0.012	-0.007	32.567	0.001	0.001	0.000	0.000	0.000	0.000
194	A	197	ASN	0	0.041	0.010	25.812	0.012	0.012	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.008	-0.010	29.289	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	199	VAL	0	-0.001	0.005	26.798	0.002	0.002	0.000	0.000	0.000	0.000
197	A	200	GLY	0	0.045	0.021	25.423	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.045	-0.017	25.778	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	202	ALA	0	-0.012	-0.018	28.340	0.002	0.002	0.000	0.000	0.000	0.000
200	A	203	PHE	0	-0.002	-0.003	21.249	0.009	0.009	0.000	0.000	0.000	0.000
201	A	204	GLN	0	0.089	0.057	23.699	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	205	VAL	0	-0.006	0.002	25.167	0.009	0.009	0.000	0.000	0.000	0.000
203	A	206	GLN	0	-0.040	0.002	27.862	0.019	0.019	0.000	0.000	0.000	0.000
204	A	207	VAL	0	0.004	0.001	21.798	0.012	0.012	0.000	0.000	0.000	0.000
205	A	208	ASN	0	0.039	0.050	25.233	0.006	0.006	0.000	0.000	0.000	0.000
206	A	209	THR	0	-0.036	-0.040	26.559	0.015	0.015	0.000	0.000	0.000	0.000
207	A	210	GLY	0	0.024	0.028	29.220	0.010	0.010	0.000	0.000	0.000	0.000
208	A	211	SER	0	0.004	-0.001	30.526	0.012	0.012	0.000	0.000	0.000	0.000
209	A	212	ILE	0	0.010	0.012	31.324	0.008	0.008	0.000	0.000	0.000	0.000
210	A	213	GLY	0	0.033	0.014	33.720	0.004	0.004	0.000	0.000	0.000	0.000
211	A	214	SER	0	0.006	-0.024	36.872	0.005	0.005	0.000	0.000	0.000	0.000
212	A	215	ILE	0	-0.032	-0.018	34.885	0.006	0.006	0.000	0.000	0.000	0.000
213	A	216	SER	0	0.015	0.011	38.213	0.005	0.005	0.000	0.000	0.000	0.000
214	A	217	ALA	0	-0.064	-0.037	41.473	0.005	0.005	0.000	0.000	0.000	0.000
215	A	218	PHE	0	0.080	0.019	40.208	0.004	0.004	0.000	0.000	0.000	0.000
216	A	219	SER	0	0.056	0.025	42.337	0.001	0.001	0.000	0.000	0.000	0.000
217	A	220	SER	0	-0.033	-0.014	45.151	0.003	0.003	0.000	0.000	0.000	0.000
218	A	221	VAL	0	-0.007	0.018	43.332	0.003	0.003	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.963	0.979	43.906	0.091	0.091	0.000	0.000	0.000	0.000
220	A	223	SER	0	-0.051	-0.041	46.424	0.003	0.003	0.000	0.000	0.000	0.000
221	A	224	ALA	0	-0.045	-0.010	49.442	0.003	0.003	0.000	0.000	0.000	0.000
222	A	225	GLY	0	0.024	0.017	49.688	0.002	0.002	0.000	0.000	0.000	0.000
223	A	226	ASN	0	-0.003	-0.005	46.231	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	227	CYS	0	-0.063	-0.004	37.646	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.033	0.028	45.601	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.000	-0.006	46.134	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	LEU	0	-0.049	-0.009	41.046	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	231	SER	0	0.027	-0.002	39.823	0.001	0.001	0.000	0.000	0.000	0.000
229	A	232	ALA	0	0.022	-0.005	41.307	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	233	GLU	-1	-0.802	-0.892	36.259	-0.115	-0.115	0.000	0.000	0.000	0.000
231	A	234	THR	0	0.007	0.004	36.650	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	236	PHE	0	0.058	0.020	33.844	0.001	0.001	0.000	0.000	0.000	0.000
233	A	237	ALA	0	0.042	0.025	33.329	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	238	THR	0	-0.027	-0.013	34.184	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	239	TYR	0	-0.039	-0.034	36.521	0.001	0.001	0.000	0.000	0.000	0.000
236	A	240	LEU	0	-0.001	-0.005	31.483	0.003	0.003	0.000	0.000	0.000	0.000
237	A	241	THR	0	0.018	-0.005	31.450	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	242	ASP	-1	-0.738	-0.832	33.399	-0.096	-0.096	0.000	0.000	0.000	0.000
239	A	243	GLN	0	-0.045	-0.034	36.511	0.006	0.006	0.000	0.000	0.000	0.000
240	A	244	TYR	0	-0.007	-0.021	26.823	0.001	0.001	0.000	0.000	0.000	0.000
241	A	245	ILE	0	0.030	0.014	32.115	0.002	0.002	0.000	0.000	0.000	0.000
242	A	246	ARG	1	0.832	0.918	33.593	0.089	0.089	0.000	0.000	0.000	0.000
243	A	247	TRP	0	0.003	0.001	29.586	0.005	0.005	0.000	0.000	0.000	0.000
244	A	248	LEU	0	0.044	0.023	28.557	0.004	0.004	0.000	0.000	0.000	0.000
245	A	249	LYS	1	0.930	0.967	32.338	0.091	0.091	0.000	0.000	0.000	0.000
246	A	250	SER	0	-0.048	-0.008	34.832	0.008	0.008	0.000	0.000	0.000	0.000
247	A	251	SER	0	0.092	0.044	36.471	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	252	SER	0	-0.083	-0.039	37.938	0.002	0.002	0.000	0.000	0.000	0.000
249	A	253	LEU	0	-0.150	-0.085	36.606	0.000	0.000	0.000	0.000	0.000	0.000
250	A	254	GLY	0	0.005	0.001	32.671	0.000	0.000	0.000	0.000	0.000	0.000
251	A	255	ASP	-1	-0.952	-0.968	32.143	-0.075	-0.075	0.000	0.000	0.000	0.000
252	A	256	ASP	-1	-0.807	-0.887	27.031	-0.137	-0.137	0.000	0.000	0.000	0.000
253	A	257	PRO	0	-0.015	-0.017	29.733	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.914	-0.953	27.575	-0.080	-0.080	0.000	0.000	0.000	0.000
255	A	259	ASN	0	-0.033	-0.039	24.057	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	260	CYS	0	0.013	-0.011	26.800	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	261	TRP	0	-0.039	-0.011	20.733	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	262	ARG	1	0.859	0.911	22.187	0.230	0.230	0.000	0.000	0.000	0.000
259	A	263	ALA	0	-0.002	0.001	25.452	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	264	SER	0	0.003	-0.016	28.545	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	265	MET	0	0.009	0.027	21.384	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	266	ALA	0	0.004	0.003	25.401	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	267	LEU	0	-0.008	-0.011	26.273	0.001	0.001	0.000	0.000	0.000	0.000
264	A	268	ASP	-1	-0.830	-0.901	27.551	-0.138	-0.138	0.000	0.000	0.000	0.000
265	A	269	ILE	0	-0.016	-0.008	22.351	0.002	0.002	0.000	0.000	0.000	0.000
266	A	270	TYR	0	0.013	-0.001	26.446	0.004	0.004	0.000	0.000	0.000	0.000
267	A	271	LYS	1	0.840	0.909	29.197	0.138	0.138	0.000	0.000	0.000	0.000
268	A	272	LYS	1	0.890	0.955	26.778	0.161	0.161	0.000	0.000	0.000	0.000
269	A	273	ASP	-1	-0.787	-0.878	25.804	-0.231	-0.231	0.000	0.000	0.000	0.000
270	A	274	PRO	0	0.029	0.038	28.167	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	275	THR	0	-0.038	-0.035	27.589	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	276	MET	0	-0.027	-0.012	24.813	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	277	GLY	0	0.035	0.016	23.470	-0.024	-0.024	0.000	0.000	0.000	0.000
274	A	278	SER	0	-0.008	-0.006	21.133	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	279	VAL	0	0.084	0.032	15.044	0.026	0.026	0.000	0.000	0.000	0.000
276	A	280	SER	0	-0.020	-0.010	18.039	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	281	VAL	0	0.011	0.010	19.081	0.021	0.021	0.000	0.000	0.000	0.000
278	A	282	VAL	0	0.001	0.013	18.313	0.024	0.024	0.000	0.000	0.000	0.000
279	A	283	ASN	0	0.053	0.031	14.713	0.004	0.004	0.000	0.000	0.000	0.000
280	A	284	GLN	0	-0.022	-0.004	18.360	0.042	0.042	0.000	0.000	0.000	0.000
281	A	285	VAL	0	-0.015	-0.012	21.539	0.028	0.028	0.000	0.000	0.000	0.000
282	A	286	ILE	0	0.012	0.011	18.078	0.023	0.023	0.000	0.000	0.000	0.000
283	A	287	ASN	0	-0.050	-0.040	16.970	0.038	0.038	0.000	0.000	0.000	0.000
284	A	288	ALA	0	-0.065	-0.014	20.892	0.025	0.025	0.000	0.000	0.000	0.000
285	A	289	SER	0	-0.050	-0.038	24.453	0.019	0.019	0.000	0.000	0.000	0.000
286	A	290	TYR	0	-0.084	-0.044	22.562	0.009	0.009	0.000	0.000	0.000	0.000
287	A	291	PRO	0	0.049	0.054	20.432	-0.020	-0.020	0.000	0.000	0.000	0.000
288	A	292	GLY	0	0.004	-0.012	19.581	0.015	0.015	0.000	0.000	0.000	0.000
289	A	293	ASN	0	-0.033	-0.021	18.075	0.006	0.006	0.000	0.000	0.000	0.000
290	A	294	SER	0	0.032	0.035	21.071	0.019	0.019	0.000	0.000	0.000	0.000
291	A	295	GLY	0	0.070	0.021	24.790	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	296	LYS	1	0.906	0.950	27.556	0.079	0.079	0.000	0.000	0.000	0.000
293	A	298	PRO	0	-0.048	-0.011	32.153	0.006	0.006	0.000	0.000	0.000	0.000
294	A	299	THR	0	0.015	0.003	34.854	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	300	SER	0	-0.074	-0.089	37.339	0.006	0.006	0.000	0.000	0.000	0.000
296	A	301	GLY	0	-0.031	-0.009	39.519	0.004	0.004	0.000	0.000	0.000	0.000
297	A	302	ILE	0	-0.015	-0.004	41.216	0.004	0.004	0.000	0.000	0.000	0.000
298	A	303	LYS	1	0.943	0.981	43.992	0.060	0.060	0.000	0.000	0.000	0.000
299	A	304	TRP	0	-0.004	-0.024	40.276	0.001	0.001	0.000	0.000	0.000	0.000
300	A	305	SER	0	-0.074	-0.054	45.575	0.002	0.002	0.000	0.000	0.000	0.000
301	A	306	LYS	1	0.930	0.973	45.132	0.079	0.079	0.000	0.000	0.000	0.000
302	A	307	ASN	0	-0.007	0.022	42.253	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	308	MET	0	0.009	0.013	35.288	0.001	0.001	0.000	0.000	0.000	0.000
304	A	309	SER	0	-0.022	-0.010	40.619	0.002	0.002	0.000	0.000	0.000	0.000
305	A	310	TRP	0	0.017	0.016	33.397	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	311	GLN	0	0.019	0.016	34.603	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:3:ALA)