FMO DATABASE

FMODB ID: 898GY

Calculation Name: 2BSZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BSZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q98D42

Base Structure: X-ray

Registration Date: 2023-09-20

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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3728260.102754
FMO2-HF: Nuclear repulsion	3625125.151852
FMO2-HF: Total energy	-103134.950903
FMO2-MP2: Total energy	-103442.977465

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:6:PRO)

Summations of interaction energy for fragment #1(A:6:PRO)

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.
-2.714	0.132	0.032	-1.113	-1.766	0.006

Interaction energy analysis for fragmet #1(A:6:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.015

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	8	ASP	-1	-0.862	-0.937	3.810	-2.644	-0.860	-0.026	-0.742	-1.016	0.003
4	A	9	LEU	0	0.007	-0.013	6.374	0.324	0.324	0.000	0.000	0.000	0.000
5	A	10	ASP	-1	-0.843	-0.903	9.007	-0.156	-0.156	0.000	0.000	0.000	0.000
6	A	11	ALA	0	0.002	0.009	9.819	0.080	0.080	0.000	0.000	0.000	0.000
7	A	12	TYR	0	-0.020	-0.049	10.657	0.092	0.092	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.021	-0.027	12.284	0.039	0.039	0.000	0.000	0.000	0.000
9	A	14	ALA	0	-0.008	0.009	14.661	0.015	0.015	0.000	0.000	0.000	0.000
10	A	15	ARG	1	0.781	0.891	15.040	0.010	0.010	0.000	0.000	0.000	0.000
11	A	16	ILE	0	-0.065	-0.048	16.379	0.015	0.015	0.000	0.000	0.000	0.000
12	A	17	GLY	0	0.015	0.020	18.687	0.008	0.008	0.000	0.000	0.000	0.000
13	A	18	TYR	0	-0.072	-0.053	17.307	0.005	0.005	0.000	0.000	0.000	0.000
14	A	19	THR	0	0.000	-0.018	18.629	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	20	GLY	0	-0.010	0.004	20.888	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.002	-0.005	19.568	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.896	0.943	13.368	0.081	0.081	0.000	0.000	0.000	0.000
18	A	23	ASN	0	0.038	0.022	16.663	0.006	0.006	0.000	0.000	0.000	0.000
19	A	24	ALA	0	0.075	0.037	16.524	0.007	0.007	0.000	0.000	0.000	0.000
20	A	25	SER	0	0.013	0.013	18.079	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	26	LEU	0	0.059	0.001	21.241	0.009	0.009	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.909	-0.954	23.838	0.078	0.078	0.000	0.000	0.000	0.000
23	A	28	THR	0	-0.020	-0.012	17.925	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	29	LEU	0	0.013	0.021	18.949	0.001	0.001	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.935	0.953	20.636	-0.091	-0.091	0.000	0.000	0.000	0.000
26	A	31	ALA	0	0.004	0.021	21.861	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	32	LEU	0	0.007	-0.006	15.858	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	33	HIS	0	-0.025	-0.005	19.802	0.016	0.016	0.000	0.000	0.000	0.000
29	A	34	PHE	0	0.023	0.012	21.823	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	35	ALA	0	0.009	-0.007	20.840	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	36	HIS	0	0.044	0.035	16.010	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	37	PRO	0	0.017	0.001	20.107	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	38	GLN	0	-0.044	-0.015	22.976	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	39	ALA	0	-0.009	0.019	20.450	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	40	ILE	0	-0.033	-0.008	16.282	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	41	PRO	0	-0.004	0.010	20.495	0.014	0.014	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.015	0.013	21.329	0.014	0.014	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.846	-0.950	21.122	0.046	0.046	0.000	0.000	0.000	0.000
39	A	44	ASN	0	-0.018	-0.027	22.108	0.010	0.010	0.000	0.000	0.000	0.000
40	A	45	ILE	0	0.006	0.012	23.112	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	46	ASP	-1	-0.833	-0.924	19.020	0.031	0.031	0.000	0.000	0.000	0.000
42	A	47	PRO	0	0.026	0.007	21.061	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	48	PHE	0	0.000	0.014	23.805	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.047	-0.027	24.751	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	50	GLY	0	-0.028	-0.005	25.909	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	51	ARG	1	0.868	0.938	21.255	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	52	PRO	0	-0.008	-0.004	17.867	0.011	0.011	0.000	0.000	0.000	0.000
48	A	53	VAL	0	0.057	0.035	16.008	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.892	0.947	11.933	-0.084	-0.084	0.000	0.000	0.000	0.000
50	A	55	LEU	0	0.024	-0.002	11.818	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	56	ASP	-1	-0.842	-0.910	7.295	0.408	0.408	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.049	0.015	3.433	-1.225	-0.358	0.060	-0.328	-0.600	0.003
53	A	58	ALA	0	-0.011	-0.006	4.579	-0.432	-0.362	-0.001	-0.009	-0.060	0.000
54	A	59	ALA	0	0.040	0.016	5.673	-0.118	-0.118	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.048	-0.014	8.638	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	61	GLN	0	0.040	0.021	4.359	0.112	0.237	-0.001	-0.034	-0.090	0.000
57	A	62	ASP	-1	-0.920	-0.946	9.219	-0.290	-0.290	0.000	0.000	0.000	0.000
58	A	63	LYS	1	0.867	0.927	10.859	-0.095	-0.095	0.000	0.000	0.000	0.000
59	A	64	ILE	0	-0.014	-0.007	12.896	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	65	VAL	0	-0.032	-0.009	10.996	0.005	0.005	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.016	-0.018	9.155	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	67	GLY	0	0.012	0.014	13.261	0.012	0.012	0.000	0.000	0.000	0.000
63	A	68	GLY	0	-0.034	-0.012	15.960	0.017	0.017	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.809	0.906	17.258	0.002	0.002	0.000	0.000	0.000	0.000
65	A	70	GLY	0	0.043	0.017	18.140	0.006	0.006	0.000	0.000	0.000	0.000
66	A	71	GLY	0	-0.014	-0.004	17.879	0.004	0.004	0.000	0.000	0.000	0.000
67	A	72	TYR	0	0.000	-0.017	18.686	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	73	CYS	0	0.006	0.006	18.645	0.018	0.018	0.000	0.000	0.000	0.000
69	A	74	PHE	0	0.015	-0.002	16.089	0.027	0.027	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.794	-0.880	14.068	0.231	0.231	0.000	0.000	0.000	0.000
71	A	76	HIS	0	-0.002	0.018	14.018	0.067	0.067	0.000	0.000	0.000	0.000
72	A	77	ASN	0	-0.008	-0.024	15.529	0.033	0.033	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.019	0.004	11.152	0.043	0.043	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.001	0.016	10.024	0.182	0.182	0.000	0.000	0.000	0.000
75	A	80	PHE	0	-0.008	-0.009	11.538	0.055	0.055	0.000	0.000	0.000	0.000
76	A	81	MET	0	0.029	0.026	11.496	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	82	HIS	0	0.009	0.000	7.299	0.410	0.410	0.000	0.000	0.000	0.000
78	A	83	ALA	0	0.024	0.020	8.874	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	84	LEU	0	-0.050	-0.024	10.670	-0.067	-0.067	0.000	0.000	0.000	0.000
80	A	85	LYS	1	0.960	0.956	9.630	-1.015	-1.015	0.000	0.000	0.000	0.000
81	A	86	ALA	0	-0.034	-0.002	7.314	-0.053	-0.053	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.080	-0.039	8.960	-0.139	-0.139	0.000	0.000	0.000	0.000
83	A	88	GLY	0	0.004	0.011	12.139	-0.064	-0.064	0.000	0.000	0.000	0.000
84	A	89	PHE	0	-0.072	-0.032	13.739	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.910	-0.935	14.592	0.325	0.325	0.000	0.000	0.000	0.000
86	A	91	VAL	0	-0.044	-0.039	14.034	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	92	GLY	0	-0.021	-0.003	15.482	0.057	0.057	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.037	0.016	17.097	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	94	LEU	0	0.007	0.015	18.094	-0.031	-0.031	0.000	0.000	0.000	0.000
90	A	95	ALA	0	0.052	0.020	21.125	0.019	0.019	0.000	0.000	0.000	0.000
91	A	96	ALA	0	-0.028	-0.011	23.534	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.851	0.924	26.754	-0.112	-0.112	0.000	0.000	0.000	0.000
93	A	98	VAL	0	0.022	0.013	27.953	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	99	LEU	0	-0.067	-0.028	30.508	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	100	TRP	0	0.004	0.009	32.260	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	101	GLY	0	-0.050	-0.015	34.168	0.000	0.000	0.000	0.000	0.000	0.000
97	A	102	GLN	0	-0.008	-0.013	36.787	0.000	0.000	0.000	0.000	0.000	0.000
98	A	103	SER	0	0.001	-0.005	35.812	0.001	0.001	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.905	-0.954	37.682	0.048	0.048	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.949	-0.949	35.246	0.074	0.074	0.000	0.000	0.000	0.000
101	A	106	ALA	0	-0.032	-0.024	38.227	0.000	0.000	0.000	0.000	0.000	0.000
102	A	107	ILE	0	-0.073	-0.041	34.215	0.004	0.004	0.000	0.000	0.000	0.000
103	A	108	THR	0	0.040	0.019	32.270	0.001	0.001	0.000	0.000	0.000	0.000
104	A	109	ALA	0	0.064	0.019	28.636	0.005	0.005	0.000	0.000	0.000	0.000
105	A	110	ARG	1	0.928	0.955	25.899	-0.152	-0.152	0.000	0.000	0.000	0.000
106	A	111	SER	0	-0.002	-0.008	24.944	0.014	0.014	0.000	0.000	0.000	0.000
107	A	112	HIS	0	0.014	-0.007	22.983	0.003	0.003	0.000	0.000	0.000	0.000
108	A	113	MET	0	-0.001	0.018	14.909	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	114	LEU	0	-0.039	-0.010	20.815	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.013	-0.007	15.999	0.033	0.033	0.000	0.000	0.000	0.000
111	A	116	ARG	1	0.921	0.954	19.707	-0.250	-0.250	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.009	-0.023	18.413	0.043	0.043	0.000	0.000	0.000	0.000
113	A	118	GLU	-1	-0.777	-0.811	20.217	0.157	0.157	0.000	0.000	0.000	0.000
114	A	119	LEU	0	-0.033	-0.028	21.059	0.007	0.007	0.000	0.000	0.000	0.000
115	A	120	ASP	-1	-0.982	-0.997	23.323	0.095	0.095	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.040	0.033	25.060	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.887	0.941	26.449	-0.122	-0.122	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.001	-0.058	24.530	0.011	0.011	0.000	0.000	0.000	0.000
119	A	124	TYR	0	-0.032	-0.007	23.520	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	125	ILE	0	-0.012	-0.003	23.480	0.020	0.020	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.000	-0.011	20.156	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.741	-0.860	21.208	0.210	0.210	0.000	0.000	0.000	0.000
123	A	128	VAL	0	0.009	0.014	18.282	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	129	GLY	0	0.025	0.012	20.580	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	130	PHE	0	-0.064	-0.035	21.434	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	131	GLY	0	0.031	-0.002	24.977	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	132	GLY	0	-0.080	-0.036	26.632	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	133	LEU	0	0.004	-0.006	28.837	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	134	THR	0	0.008	0.024	24.893	0.004	0.004	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.036	0.044	25.343	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.044	-0.046	25.237	0.010	0.010	0.000	0.000	0.000	0.000
132	A	137	ALA	0	0.003	-0.012	25.562	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	138	PRO	0	0.011	0.021	23.149	0.003	0.003	0.000	0.000	0.000	0.000
134	A	139	LEU	0	-0.046	-0.021	25.044	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	140	LEU	0	-0.016	-0.011	27.309	0.011	0.011	0.000	0.000	0.000	0.000
136	A	141	LEU	0	0.016	0.011	27.757	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.885	-0.939	30.047	0.082	0.082	0.000	0.000	0.000	0.000
138	A	143	PRO	0	-0.001	-0.004	33.720	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	144	GLY	0	-0.016	-0.009	36.180	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	145	ARG	1	0.851	0.934	34.467	-0.086	-0.086	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-0.952	-0.985	36.145	0.064	0.064	0.000	0.000	0.000	0.000
142	A	147	GLN	0	-0.055	-0.034	31.319	0.001	0.001	0.000	0.000	0.000	0.000
143	A	148	LYS	1	0.958	0.966	34.264	-0.057	-0.057	0.000	0.000	0.000	0.000
144	A	149	THR	0	-0.024	-0.015	30.088	0.005	0.005	0.000	0.000	0.000	0.000
145	A	150	PRO	0	-0.015	-0.013	28.567	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	151	HIS	0	0.040	0.038	29.595	0.000	0.000	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.820	-0.884	33.467	0.067	0.067	0.000	0.000	0.000	0.000
148	A	153	PRO	0	-0.049	-0.013	33.942	0.004	0.004	0.000	0.000	0.000	0.000
149	A	154	PHE	0	0.055	0.013	30.645	0.002	0.002	0.000	0.000	0.000	0.000
150	A	155	ARG	1	0.904	0.956	34.192	-0.071	-0.071	0.000	0.000	0.000	0.000
151	A	156	ILE	0	0.040	0.032	29.695	0.003	0.003	0.000	0.000	0.000	0.000
152	A	157	VAL	0	-0.044	-0.018	33.901	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.889	-0.959	35.446	0.099	0.099	0.000	0.000	0.000	0.000
154	A	159	ALA	0	-0.071	-0.032	36.647	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	160	ASP	-1	-0.923	-0.966	38.083	0.074	0.074	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.871	-0.931	35.302	0.090	0.090	0.000	0.000	0.000	0.000
157	A	162	HIS	0	-0.141	-0.086	32.701	0.005	0.005	0.000	0.000	0.000	0.000
158	A	163	PHE	0	0.078	0.056	30.323	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	164	ARG	1	0.904	0.930	32.236	-0.077	-0.077	0.000	0.000	0.000	0.000
160	A	165	LEU	0	0.016	0.035	28.317	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	166	GLN	0	-0.026	-0.036	32.082	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	167	ALA	0	0.064	0.045	33.577	0.002	0.002	0.000	0.000	0.000	0.000
163	A	168	ALA	0	-0.015	0.001	35.416	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	169	ILE	0	0.008	-0.014	35.248	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	170	GLY	0	-0.004	-0.010	39.612	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	171	GLY	0	-0.023	-0.004	43.000	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.881	-0.916	42.460	0.047	0.047	0.000	0.000	0.000	0.000
168	A	173	TRP	0	-0.023	-0.022	36.814	0.004	0.004	0.000	0.000	0.000	0.000
169	A	174	ARG	1	0.941	0.967	37.808	-0.058	-0.058	0.000	0.000	0.000	0.000
170	A	175	SER	0	0.005	0.002	35.535	0.004	0.004	0.000	0.000	0.000	0.000
171	A	176	LEU	0	0.022	0.018	29.522	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	177	TYR	0	0.010	-0.035	25.682	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	178	ARG	1	0.919	0.973	30.939	-0.102	-0.102	0.000	0.000	0.000	0.000
174	A	179	PHE	0	-0.015	-0.010	26.995	0.004	0.004	0.000	0.000	0.000	0.000
175	A	180	ASP	-1	-0.795	-0.889	27.713	0.147	0.147	0.000	0.000	0.000	0.000
176	A	181	LEU	0	-0.009	-0.026	25.786	0.013	0.013	0.000	0.000	0.000	0.000
177	A	182	GLN	0	-0.018	0.012	24.201	0.013	0.013	0.000	0.000	0.000	0.000
178	A	183	PRO	0	-0.014	-0.010	20.068	0.007	0.007	0.000	0.000	0.000	0.000
179	A	184	GLN	0	-0.092	-0.031	19.175	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	185	TYR	0	-0.022	-0.029	15.096	0.063	0.063	0.000	0.000	0.000	0.000
181	A	186	GLU	-1	-0.903	-0.972	9.490	1.257	1.257	0.000	0.000	0.000	0.000
182	A	187	VAL	0	-0.007	-0.001	13.859	-0.044	-0.044	0.000	0.000	0.000	0.000
183	A	188	ASP	-1	-0.784	-0.890	16.166	0.245	0.245	0.000	0.000	0.000	0.000
184	A	189	TYR	0	0.006	-0.035	15.177	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	190	SER	0	-0.069	-0.021	15.261	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	191	VAL	0	0.036	0.022	16.957	-0.034	-0.034	0.000	0.000	0.000	0.000
187	A	192	THR	0	-0.022	-0.012	20.683	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	193	ASN	0	0.008	0.012	17.133	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	194	TYR	0	0.010	0.027	19.913	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	195	PHE	0	0.025	0.030	21.367	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	196	LEU	0	-0.013	-0.016	22.795	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	197	SER	0	-0.029	-0.010	21.071	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	198	THR	0	-0.041	-0.034	22.775	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	199	SER	0	0.039	0.051	25.498	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	200	PRO	0	0.005	-0.001	28.615	0.002	0.002	0.000	0.000	0.000	0.000
196	A	201	THR	0	-0.043	-0.042	31.183	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	202	SER	0	-0.043	-0.031	26.541	0.003	0.003	0.000	0.000	0.000	0.000
198	A	203	HIS	0	0.027	0.003	28.522	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	204	PHE	0	-0.062	-0.041	25.433	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	205	LEU	0	0.036	0.021	25.947	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	206	SER	0	-0.006	0.014	28.971	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	207	SER	0	0.021	-0.006	30.950	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	208	VAL	0	0.014	0.035	28.684	0.005	0.005	0.000	0.000	0.000	0.000
204	A	209	ILE	0	-0.054	-0.040	27.598	0.000	0.000	0.000	0.000	0.000	0.000
205	A	210	ALA	0	0.013	0.003	26.705	0.005	0.005	0.000	0.000	0.000	0.000
206	A	211	ALA	0	-0.010	-0.006	26.471	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	212	ARG	1	0.819	0.912	23.790	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	213	ALA	0	-0.020	0.004	26.519	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.041	0.009	27.966	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	215	PRO	0	-0.008	0.001	29.927	0.005	0.005	0.000	0.000	0.000	0.000
211	A	216	ASP	-1	-0.782	-0.873	31.902	0.031	0.031	0.000	0.000	0.000	0.000
212	A	217	ARG	1	0.828	0.899	33.642	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	218	ARG	1	0.777	0.868	28.929	-0.078	-0.078	0.000	0.000	0.000	0.000
214	A	219	TYR	0	0.029	0.008	30.595	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	220	ALA	0	0.009	-0.006	30.582	0.007	0.007	0.000	0.000	0.000	0.000
216	A	221	LEU	0	0.013	0.014	30.963	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	222	ARG	1	0.931	0.957	31.462	-0.064	-0.064	0.000	0.000	0.000	0.000
218	A	223	GLY	0	0.023	0.013	33.123	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	224	ASN	0	0.025	0.015	34.918	0.001	0.001	0.000	0.000	0.000	0.000
220	A	225	ARG	1	0.931	0.981	36.934	-0.044	-0.044	0.000	0.000	0.000	0.000
221	A	226	LEU	0	0.037	0.014	34.307	0.004	0.004	0.000	0.000	0.000	0.000
222	A	227	SER	0	-0.046	-0.024	35.699	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	228	ILE	0	0.015	0.013	35.307	0.002	0.002	0.000	0.000	0.000	0.000
224	A	229	HIS	0	-0.017	-0.012	34.713	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	230	HIS	0	-0.003	0.007	36.410	0.002	0.002	0.000	0.000	0.000	0.000
226	A	231	LEU	0	0.014	0.008	35.261	0.002	0.002	0.000	0.000	0.000	0.000
227	A	232	GLY	0	-0.023	0.001	38.268	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	233	GLY	0	-0.003	-0.017	41.131	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	234	ARG	1	0.835	0.887	42.582	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	235	THR	0	-0.030	-0.009	39.680	0.001	0.001	0.000	0.000	0.000	0.000
231	A	236	GLU	-1	-0.841	-0.896	40.687	0.022	0.022	0.000	0.000	0.000	0.000
232	A	237	GLN	0	-0.012	-0.022	40.107	0.005	0.005	0.000	0.000	0.000	0.000
233	A	238	THR	0	-0.016	-0.003	39.982	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	239	GLU	-1	-0.956	-0.966	40.110	0.025	0.025	0.000	0.000	0.000	0.000
235	A	240	ILE	0	-0.029	-0.016	36.041	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	241	ALA	0	0.058	0.015	40.183	0.001	0.001	0.000	0.000	0.000	0.000
237	A	242	THR	0	0.028	0.011	40.734	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	243	ALA	0	0.063	0.021	36.531	0.001	0.001	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.012	-0.001	35.880	0.000	0.000	0.000	0.000	0.000	0.000
240	A	245	ASP	-1	-0.816	-0.900	36.657	0.009	0.009	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.057	-0.027	33.110	0.001	0.001	0.000	0.000	0.000	0.000
242	A	247	ALA	0	-0.012	-0.018	32.067	0.002	0.002	0.000	0.000	0.000	0.000
243	A	248	ASP	-1	-0.860	-0.928	32.005	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	249	THR	0	-0.062	-0.038	33.617	0.000	0.000	0.000	0.000	0.000	0.000
245	A	250	LEU	0	-0.046	-0.034	28.321	0.002	0.002	0.000	0.000	0.000	0.000
246	A	251	GLN	0	-0.006	-0.011	28.219	0.002	0.002	0.000	0.000	0.000	0.000
247	A	252	GLY	0	-0.012	0.003	29.375	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	253	LEU	0	-0.057	-0.018	31.280	0.000	0.000	0.000	0.000	0.000	0.000
249	A	254	LEU	0	-0.015	-0.010	28.424	0.002	0.002	0.000	0.000	0.000	0.000
250	A	255	GLY	0	0.052	0.045	26.565	0.006	0.006	0.000	0.000	0.000	0.000
251	A	256	ILE	0	-0.059	-0.026	24.267	0.001	0.001	0.000	0.000	0.000	0.000
252	A	257	ILE	0	0.026	0.011	21.434	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	258	ILE	0	0.006	-0.003	24.027	0.009	0.009	0.000	0.000	0.000	0.000
254	A	259	PRO	0	-0.039	-0.020	22.047	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	260	ASP	-1	-0.853	-0.935	24.443	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	261	ARG	1	0.906	0.959	27.619	0.008	0.008	0.000	0.000	0.000	0.000
257	A	262	THR	0	-0.002	0.001	30.740	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	ALA	0	0.044	0.021	29.159	0.003	0.003	0.000	0.000	0.000	0.000
259	A	264	PHE	0	0.028	0.006	29.035	0.004	0.004	0.000	0.000	0.000	0.000
260	A	265	GLU	-1	-0.850	-0.927	31.020	0.005	0.005	0.000	0.000	0.000	0.000
261	A	266	ALA	0	-0.040	-0.022	34.018	0.002	0.002	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.970	0.992	29.528	-0.026	-0.026	0.000	0.000	0.000	0.000
263	A	268	VAL	0	-0.039	-0.014	33.149	0.003	0.003	0.000	0.000	0.000	0.000
264	A	269	ARG	1	0.901	0.946	35.215	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	270	GLU	-1	-0.923	-0.948	34.414	0.021	0.021	0.000	0.000	0.000	0.000
266	A	271	THR	0	-0.070	-0.047	33.147	0.001	0.001	0.000	0.000	0.000	0.000
267	A	272	LYS	1	0.920	0.965	36.598	-0.023	-0.023	0.000	0.000	0.000	0.000
268	A	273	ILE	0	-0.050	0.008	33.034	0.001	0.001	0.000	0.000	0.000	0.000
269	A	274	VAL	0	-0.042	-0.024	37.643	0.001	0.001	0.000	0.000	0.000	0.000
270	A	275	GLU	-1	-0.981	-0.969	40.007	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:PRO)