FMO DATABASE

FMODB ID: YZ422

Calculation Name: 1AZW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AZW

Chain ID: A

ChEMBL ID:

UniProt ID: P52279

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	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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4988687.881239
FMO2-HF: Nuclear repulsion	4865207.976723
FMO2-HF: Total energy	-123479.904515
FMO2-MP2: Total energy	-123845.368229

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:1:MET)

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

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.
-10.361	-4.16	5.374	-5.49	-6.086	-0.029

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.064 / q_NPA : -0.044

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	3	THR	0	0.033	0.002	3.581	-2.085	-0.506	-0.005	-0.828	-0.746	0.003
4	A	4	LEU	0	-0.032	-0.003	6.196	0.440	0.440	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.010	-0.012	9.726	-0.123	-0.123	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.010	-0.002	12.414	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.870	-0.917	14.943	-0.369	-0.369	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.024	-0.003	17.642	0.019	0.019	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.017	-0.004	20.298	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.022	-0.005	23.804	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.022	-0.009	25.772	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.011	-0.002	28.458	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.011	-0.001	28.763	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.002	-0.004	31.006	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.036	-0.024	33.480	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.002	0.017	34.761	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.940	0.972	36.928	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.045	-0.016	35.888	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.726	-0.862	39.218	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-1.017	-1.002	42.416	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.824	0.894	42.021	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.044	-0.034	37.571	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.064	-0.050	37.289	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.004	0.001	32.218	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.022	-0.015	27.464	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.000	-0.012	28.912	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.758	-0.855	24.323	-0.085	-0.085	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.010	0.005	25.775	0.016	0.016	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.015	0.014	21.736	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.011	0.004	21.750	0.014	0.014	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.026	0.016	22.270	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.016	0.007	24.179	0.012	0.012	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.025	-0.013	26.848	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.054	-0.017	23.382	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.803	0.881	20.047	-0.164	-0.164	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.036	0.034	22.359	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.038	-0.023	18.970	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.006	0.021	22.332	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.076	-0.032	18.589	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.011	-0.004	21.791	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.016	-0.003	21.419	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.032	0.003	21.778	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.033	0.035	22.844	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.029	0.006	25.582	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.033	-0.006	27.966	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.044	-0.020	24.861	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.018	0.020	25.811	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.063	-0.042	22.224	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.047	0.012	18.432	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.787	-0.899	20.018	-0.146	-0.146	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.936	0.961	13.445	0.352	0.352	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.027	-0.005	15.225	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.796	0.889	17.143	0.150	0.150	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.783	0.876	12.987	0.493	0.493	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.034	0.023	10.549	-0.064	-0.064	0.000	0.000	0.000	0.000
56	A	56	HIS	1	0.868	0.936	12.587	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.709	-0.828	14.197	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.002	0.000	15.452	0.029	0.029	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.003	0.004	18.186	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.775	0.858	14.139	-0.186	-0.186	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.039	-0.036	15.760	0.008	0.008	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.835	0.948	20.381	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.001	-0.026	18.217	0.013	0.013	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.016	0.012	22.126	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.029	-0.021	20.420	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.011	-0.021	24.628	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.731	-0.810	26.614	-0.039	-0.039	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.043	0.022	25.703	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.803	0.865	30.192	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.002	0.021	33.180	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.038	-0.023	29.128	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.049	0.016	28.935	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.774	0.851	25.439	0.056	0.056	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.004	0.013	31.645	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.066	-0.003	33.681	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.038	-0.008	37.292	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.002	-0.010	32.516	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.002	-0.001	34.812	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.766	-0.849	36.014	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.022	0.001	36.582	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.083	-0.022	39.152	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.866	-0.931	40.495	0.012	0.012	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.023	0.000	34.059	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.042	0.015	36.212	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.027	-0.005	31.873	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	TRP	0	-0.006	-0.023	33.717	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.861	-0.912	36.339	0.025	0.025	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.037	-0.032	30.325	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.027	-0.013	31.507	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.000	0.004	33.087	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.738	-0.860	33.149	0.018	0.018	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.026	0.002	28.094	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.755	-0.861	31.407	0.056	0.056	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.835	0.919	34.007	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.023	-0.001	29.459	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.827	0.912	30.072	-0.056	-0.056	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.003	-0.008	32.126	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.061	-0.018	34.563	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.097	-0.046	29.757	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.004	0.003	33.139	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.042	-0.001	28.214	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.863	-0.925	31.617	0.056	0.056	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.809	0.881	27.432	-0.109	-0.109	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.024	-0.025	25.163	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.046	-0.021	17.812	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.031	0.024	22.270	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.013	-0.008	13.904	0.023	0.023	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.050	0.025	19.218	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.024	-0.015	17.754	0.029	0.029	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.009	-0.005	18.732	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	111	TRP	0	0.025	0.034	20.940	0.012	0.012	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.030	0.019	22.037	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.078	-0.065	20.609	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.052	0.014	22.530	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.020	-0.004	26.116	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.017	0.003	23.206	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.025	-0.009	24.009	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.050	0.026	26.778	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.042	-0.046	27.587	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.000	-0.006	26.568	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.033	-0.028	28.717	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.053	-0.024	31.434	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.031	-0.022	31.960	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.041	0.022	30.052	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.012	-0.013	29.699	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.010	0.010	30.476	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.014	0.016	24.722	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.091	-0.055	22.541	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.752	-0.850	19.720	0.184	0.184	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.004	0.014	20.641	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.024	-0.017	14.389	0.032	0.032	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.005	0.005	17.211	-0.031	-0.031	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.909	0.945	13.375	-0.110	-0.110	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.010	0.004	16.054	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.050	-0.025	17.635	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.059	0.028	20.718	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.039	-0.045	23.999	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.051	-0.009	27.203	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.888	0.941	26.692	-0.127	-0.127	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.864	0.898	30.823	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.000	-0.007	27.018	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.769	-0.852	25.808	0.117	0.117	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.009	0.003	27.901	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.844	-0.922	30.163	0.041	0.041	0.000	0.000	0.000	0.000
145	A	145	TRP	0	-0.056	-0.010	23.202	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.012	-0.008	23.392	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	TYR	0	0.001	-0.006	27.353	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.011	0.024	30.650	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.885	-0.961	31.199	0.031	0.031	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.063	0.030	28.109	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.017	0.015	23.933	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.048	0.016	25.130	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.767	0.861	27.456	-0.041	-0.041	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.031	-0.011	20.959	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.005	0.014	18.429	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.006	-0.003	24.574	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.841	-0.926	24.644	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.017	-0.007	24.775	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	TRP	0	0.003	-0.014	26.898	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.949	-0.967	29.170	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	161	HIS	0	-0.043	-0.026	28.868	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.070	-0.033	29.883	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.000	-0.006	31.866	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.041	-0.032	34.813	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.007	0.020	35.384	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.056	-0.017	37.160	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.042	0.024	39.575	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.038	-0.003	41.866	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.010	-0.011	42.906	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.789	-0.864	42.715	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.880	0.941	37.724	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.020	0.001	38.884	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.753	-0.847	38.548	0.029	0.029	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.012	-0.014	34.267	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	MET	0	0.020	0.028	33.608	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.002	-0.016	36.210	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.020	-0.010	39.209	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.042	0.017	34.039	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.007	0.018	37.867	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.842	0.902	39.405	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.797	0.864	39.835	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.019	-0.012	34.652	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.040	-0.020	39.223	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.000	0.025	42.405	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.878	-0.929	44.521	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.865	-0.925	45.623	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.934	-0.976	41.902	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.010	0.000	41.467	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.065	-0.059	40.920	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.860	0.933	39.642	0.016	0.016	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.017	0.004	35.867	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.012	-0.006	35.915	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.015	-0.005	35.535	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.033	0.010	33.840	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.855	0.915	31.356	0.060	0.060	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.008	0.011	30.244	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	TRP	0	-0.043	-0.047	29.820	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.026	-0.037	27.657	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.026	0.009	25.890	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	TRP	0	-0.030	0.004	24.713	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	GLH	0	-0.028	-0.035	22.265	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.033	-0.013	21.349	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.017	-0.026	20.121	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.003	0.000	19.661	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.001	-0.016	17.286	0.030	0.030	0.000	0.000	0.000	0.000
206	A	206	PHE	0	-0.036	-0.019	11.789	0.035	0.035	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.027	-0.010	10.788	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.046	-0.013	9.472	-0.031	-0.031	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.034	0.005	13.804	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.864	-0.932	14.929	-0.268	-0.268	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.918	-0.978	16.742	-0.156	-0.156	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.865	-0.919	18.719	-0.220	-0.220	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.097	-0.032	17.895	0.026	0.026	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.011	-0.008	20.009	0.022	0.022	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.041	0.009	22.731	0.016	0.016	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.026	-0.007	23.422	0.008	0.008	0.000	0.000	0.000	0.000
217	A	217	HIS	1	0.788	0.902	21.537	0.071	0.071	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.867	-0.903	25.639	-0.059	-0.059	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.818	-0.909	28.389	-0.069	-0.069	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.011	-0.013	30.139	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.017	-0.002	32.346	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.000	-0.004	24.955	0.006	0.006	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.018	-0.017	30.064	0.008	0.008	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.008	-0.024	31.084	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.009	0.003	31.482	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.007	0.012	24.416	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.057	0.031	29.920	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.851	0.923	32.034	0.015	0.015	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.008	-0.003	31.515	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.765	-0.826	26.745	0.021	0.021	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.006	-0.023	31.178	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	HIS	0	-0.034	-0.014	33.967	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	TYR	0	0.003	-0.008	32.092	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	PHE	0	-0.023	-0.013	27.637	0.006	0.006	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.024	-0.004	33.591	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.061	-0.030	36.864	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.013	0.005	34.996	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.005	-0.016	33.386	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	PHE	0	-0.020	0.002	34.141	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.021	0.006	30.530	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.830	-0.877	36.856	0.058	0.058	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.010	-0.020	36.892	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.835	-0.920	34.079	0.071	0.071	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.894	-0.951	32.669	0.087	0.087	0.000	0.000	0.000	0.000
245	A	245	GLN	0	0.012	0.021	33.163	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.017	0.013	27.506	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.018	-0.013	27.222	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.711	0.814	30.526	-0.069	-0.069	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.794	-0.891	33.215	0.079	0.079	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.023	0.008	28.425	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	HIS	0	0.006	0.006	29.635	0.011	0.011	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.833	0.918	32.006	-0.081	-0.081	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.001	0.001	25.303	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.003	0.013	26.901	0.014	0.014	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.877	-0.951	27.030	0.167	0.167	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.027	0.000	23.650	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	PRO	0	-0.006	0.002	20.482	0.014	0.014	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.079	0.006	18.833	-0.021	-0.021	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.054	-0.018	12.619	0.027	0.027	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.004	0.007	15.988	-0.036	-0.036	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.016	0.011	10.497	0.050	0.050	0.000	0.000	0.000	0.000
262	A	262	HIS	0	-0.008	-0.025	13.115	-0.056	-0.056	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.052	0.052	11.930	0.101	0.101	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.912	0.949	12.566	-0.436	-0.436	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.025	-0.015	13.335	-0.051	-0.051	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.778	-0.862	15.692	0.137	0.137	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.008	-0.009	16.860	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.028	0.025	19.682	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	269	CYS	0	-0.078	-0.032	20.130	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.073	0.039	19.760	0.030	0.030	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.007	-0.005	16.288	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	GLN	0	-0.047	-0.031	19.531	0.017	0.017	0.000	0.000	0.000	0.000
273	A	273	SER	0	0.045	0.005	22.898	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ALA	0	0.031	0.029	18.372	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	TRP	0	-0.042	-0.026	19.849	0.017	0.017	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.775	-0.885	21.946	0.147	0.147	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.002	0.006	21.380	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	278	HIS	0	-0.007	-0.013	20.293	0.008	0.008	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.810	0.907	22.367	-0.165	-0.165	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.000	0.002	25.629	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	281	TRP	0	-0.049	-0.015	20.755	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.010	-0.012	23.367	0.018	0.018	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.770	0.903	22.493	-0.170	-0.170	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.018	0.020	19.361	0.019	0.019	0.000	0.000	0.000	0.000
285	A	285	GLN	0	0.014	0.009	14.239	0.055	0.055	0.000	0.000	0.000	0.000
286	A	286	LEU	0	0.012	0.012	15.827	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	GLN	0	-0.055	-0.041	9.738	0.073	0.073	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.048	-0.020	12.192	-0.037	-0.037	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.010	-0.025	8.307	0.145	0.145	0.000	0.000	0.000	0.000
290	A	290	PRO	0	-0.041	-0.026	7.698	-0.220	-0.220	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.003	-0.010	8.329	-0.213	-0.213	0.000	0.000	0.000	0.000
292	A	292	SER	0	-0.010	-0.033	7.713	-0.103	-0.103	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.001	-0.002	10.241	-0.036	-0.036	0.000	0.000	0.000	0.000
294	A	294	HIS	0	-0.015	-0.024	13.409	0.034	0.034	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.012	-0.007	13.675	0.027	0.027	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.012	-0.007	12.343	0.068	0.068	0.000	0.000	0.000	0.000
297	A	297	PHE	0	-0.058	-0.048	10.396	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.700	-0.829	8.838	-0.025	-0.025	0.000	0.000	0.000	0.000
299	A	299	PRO	0	0.013	-0.004	3.660	-0.175	0.185	0.019	-0.068	-0.310	0.000
300	A	300	GLU	-1	-0.757	-0.859	4.084	1.904	2.658	0.087	-0.234	-0.608	0.000
301	A	301	ASN	0	-0.002	0.006	4.980	-0.474	-0.439	0.000	-0.001	-0.035	0.000
302	A	302	VAL	0	-0.019	-0.008	5.968	-0.128	-0.128	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.760	-0.839	2.324	-2.065	0.090	4.359	-3.326	-3.189	-0.036
304	A	304	ALA	0	0.014	0.002	4.760	0.108	0.180	-0.001	-0.007	-0.064	0.000
305	A	305	LEU	0	-0.001	0.002	7.502	-0.042	-0.042	0.000	0.000	0.000	0.000
306	A	306	VAL	0	-0.003	0.003	6.996	0.050	0.050	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.796	0.871	2.215	-6.955	-5.709	0.915	-1.026	-1.134	0.004
308	A	308	ALA	0	0.024	0.025	8.233	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	309	THR	0	-0.028	-0.010	11.537	-0.027	-0.027	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.772	-0.872	10.517	0.234	0.234	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.040	-0.002	12.250	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	312	PHE	0	-0.010	-0.005	13.793	-0.025	-0.025	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.038	-0.002	15.709	-0.032	-0.032	0.000	0.000	0.000	0.000

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