FMO DATABASE

FMODB ID: N136Q

Calculation Name: 4W8Z-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4W8Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U1S5

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	333
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5368948.704687
FMO2-HF: Nuclear repulsion	5238683.492224
FMO2-HF: Total energy	-130265.212463
FMO2-MP2: Total energy	-130655.784267

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:0:ACE )

Summations of interaction energy for fragment #1(A:0:ACE )

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.
0.917	2.879	0.027	-0.907	-1.083	-0.004

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : -0.001

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	2	PHE	0	0.044	0.040	3.813	0.411	1.735	-0.004	-0.610	-0.711	-0.002
4	A	3	ILE	0	0.028	-0.006	6.002	-0.093	-0.093	0.000	0.000	0.000	0.000
5	A	4	GLU	-1	-0.768	-0.836	9.646	-0.064	-0.064	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.951	-0.972	13.020	-0.327	-0.327	0.000	0.000	0.000	0.000
7	A	6	PHE	0	0.022	-0.007	16.051	0.037	0.037	0.000	0.000	0.000	0.000
8	A	7	GLU	-1	-0.834	-0.921	19.849	-0.127	-0.127	0.000	0.000	0.000	0.000
9	A	8	ILE	0	-0.019	-0.006	23.297	0.012	0.012	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.850	-0.949	25.757	-0.067	-0.067	0.000	0.000	0.000	0.000
11	A	10	SER	0	-0.046	-0.039	29.523	0.002	0.002	0.000	0.000	0.000	0.000
12	A	11	ILE	0	0.030	0.023	32.281	0.003	0.003	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.043	-0.039	34.750	0.002	0.002	0.000	0.000	0.000	0.000
14	A	13	SER	0	0.002	-0.013	35.682	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	14	THR	0	0.036	0.023	31.757	0.000	0.000	0.000	0.000	0.000	0.000
16	A	15	HIS	0	0.024	0.002	35.176	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.015	0.010	29.689	0.002	0.002	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.003	-0.019	33.466	0.000	0.000	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.901	-0.961	29.159	-0.084	-0.084	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.017	0.020	33.743	0.002	0.002	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.002	-0.010	36.126	0.003	0.003	0.000	0.000	0.000	0.000
22	A	21	THR	0	-0.030	-0.014	35.427	0.002	0.002	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.953	0.982	37.764	0.046	0.046	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.911	-0.948	39.030	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	24	TYR	0	-0.012	-0.014	41.579	0.004	0.004	0.000	0.000	0.000	0.000
26	A	25	PRO	0	0.047	0.019	39.820	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.831	-0.901	39.648	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.025	-0.004	38.310	0.000	0.000	0.000	0.000	0.000	0.000
29	A	28	ARG	1	0.967	0.979	33.264	0.040	0.040	0.000	0.000	0.000	0.000
30	A	29	SER	0	0.017	-0.001	32.604	0.002	0.002	0.000	0.000	0.000	0.000
31	A	30	PRO	0	-0.027	-0.011	29.502	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	31	SER	0	0.116	0.069	26.005	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	32	ILE	0	0.076	0.027	22.051	0.005	0.005	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.982	0.994	20.113	0.190	0.190	0.000	0.000	0.000	0.000
35	A	34	GLY	0	-0.007	-0.001	22.250	0.004	0.004	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.017	-0.016	25.049	0.008	0.008	0.000	0.000	0.000	0.000
37	A	36	MET	0	0.016	0.019	17.277	0.006	0.006	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.842	0.925	21.136	0.092	0.092	0.000	0.000	0.000	0.000
39	A	38	TRP	0	-0.072	-0.037	22.397	0.012	0.012	0.000	0.000	0.000	0.000
40	A	39	TRP	0	0.038	-0.011	23.897	0.010	0.010	0.000	0.000	0.000	0.000
41	A	40	PHE	0	0.063	0.044	18.020	0.005	0.005	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.886	0.952	21.919	0.037	0.037	0.000	0.000	0.000	0.000
43	A	42	ALA	0	-0.022	0.009	24.759	0.007	0.007	0.000	0.000	0.000	0.000
44	A	43	LEU	0	0.028	0.015	21.223	0.006	0.006	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.077	0.037	21.376	0.008	0.008	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.001	-0.006	23.305	0.006	0.006	0.000	0.000	0.000	0.000
47	A	46	SER	0	-0.085	-0.055	26.538	0.001	0.001	0.000	0.000	0.000	0.000
48	A	47	TYR	0	-0.155	-0.160	24.313	0.003	0.003	0.000	0.000	0.000	0.000
49	A	48	PHE	0	0.016	0.008	21.637	0.003	0.003	0.000	0.000	0.000	0.000
50	A	49	GLY	0	0.032	0.023	27.584	0.000	0.000	0.000	0.000	0.000	0.000
51	A	50	ASP	-1	-0.914	-0.908	31.024	0.014	0.014	0.000	0.000	0.000	0.000
52	A	51	ASP	-1	-0.800	-0.891	28.698	0.020	0.020	0.000	0.000	0.000	0.000
53	A	52	ALA	0	-0.041	-0.044	28.393	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	53	GLN	0	-0.027	-0.011	28.025	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	54	LYS	1	1.056	1.033	23.119	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.023	-0.012	23.329	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.840	0.918	23.013	0.028	0.028	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.916	-0.951	21.801	0.018	0.018	0.000	0.000	0.000	0.000
59	A	58	ILE	0	0.036	0.019	17.608	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.812	-0.910	18.132	-0.058	-0.058	0.000	0.000	0.000	0.000
61	A	60	ASN	0	-0.037	-0.025	19.177	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	61	GLN	0	0.019	0.036	14.999	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	62	VAL	0	-0.019	-0.002	14.096	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	63	PHE	0	-0.012	-0.036	14.896	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.013	0.011	17.612	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	65	SER	0	-0.043	-0.018	18.652	0.011	0.011	0.000	0.000	0.000	0.000
67	A	66	THR	0	0.000	-0.002	22.260	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.964	0.995	23.468	0.026	0.026	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.891	-0.953	17.645	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.939	0.974	13.352	0.307	0.307	0.000	0.000	0.000	0.000
71	A	70	SER	0	-0.040	-0.025	15.033	0.009	0.009	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.950	0.980	9.791	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	72	VAL	0	0.022	0.024	9.997	-0.084	-0.084	0.000	0.000	0.000	0.000
74	A	73	LYS	1	0.877	0.950	11.662	0.536	0.536	0.000	0.000	0.000	0.000
75	A	74	ILE	0	0.025	0.010	13.536	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	75	SER	0	-0.037	-0.028	15.992	0.032	0.032	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.006	-0.010	18.366	0.007	0.007	0.000	0.000	0.000	0.000
78	A	77	THR	0	0.010	0.015	21.760	0.003	0.003	0.000	0.000	0.000	0.000
79	A	78	PRO	0	-0.016	-0.010	24.204	0.002	0.002	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.036	0.017	24.871	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.023	0.001	28.733	0.009	0.009	0.000	0.000	0.000	0.000
82	A	81	SER	0	0.052	0.022	32.325	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.001	-0.010	34.335	0.004	0.004	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.921	0.976	36.927	0.065	0.065	0.000	0.000	0.000	0.000
85	A	84	ARG	1	0.977	0.989	40.324	0.041	0.041	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.001	0.000	43.155	0.001	0.001	0.000	0.000	0.000	0.000
87	A	86	ASN	0	0.088	0.046	44.782	0.002	0.002	0.000	0.000	0.000	0.000
88	A	87	LEU	0	0.063	0.023	47.876	0.001	0.001	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.805	0.872	49.784	0.027	0.027	0.000	0.000	0.000	0.000
90	A	89	GLU	-1	-0.892	-0.935	44.155	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	90	PHE	0	-0.009	-0.008	45.351	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.874	0.926	49.391	0.027	0.027	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.793	-0.874	50.779	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	93	LYS	1	0.927	0.972	46.507	0.031	0.031	0.000	0.000	0.000	0.000
95	A	94	ASN	0	-0.022	0.001	48.624	0.000	0.000	0.000	0.000	0.000	0.000
96	A	95	VAL	0	0.056	0.016	44.273	0.000	0.000	0.000	0.000	0.000	0.000
97	A	96	GLY	0	-0.040	-0.023	47.054	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	97	TYR	0	-0.024	-0.016	49.311	0.000	0.000	0.000	0.000	0.000	0.000
99	A	98	ILE	0	-0.001	0.004	43.295	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	TRP	0	-0.018	-0.019	40.226	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	100	PHE	0	0.022	0.021	44.816	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	101	SER	0	0.027	-0.005	44.145	0.000	0.000	0.000	0.000	0.000	0.000
103	A	102	ILE	0	-0.007	0.010	40.808	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	ASN	0	0.010	0.001	44.320	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.041	-0.008	47.794	0.000	0.000	0.000	0.000	0.000	0.000
106	A	105	LEU	0	0.024	0.002	42.533	0.000	0.000	0.000	0.000	0.000	0.000
107	A	106	GLY	0	0.017	0.007	46.558	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	107	LYS	1	0.901	0.945	47.340	0.026	0.026	0.000	0.000	0.000	0.000
109	A	108	ARG	1	0.917	0.969	47.012	0.033	0.033	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.039	0.037	48.321	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	THR	0	-0.051	-0.019	43.479	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	111	ILE	0	-0.002	0.002	41.007	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	112	THR	0	0.027	0.008	42.610	0.001	0.001	0.000	0.000	0.000	0.000
114	A	113	HIS	0	0.001	-0.015	39.550	0.001	0.001	0.000	0.000	0.000	0.000
115	A	114	TYR	0	-0.053	-0.017	37.865	0.000	0.000	0.000	0.000	0.000	0.000
116	A	115	TYR	0	0.038	0.015	32.154	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	PRO	0	0.012	0.021	35.911	0.002	0.002	0.000	0.000	0.000	0.000
118	A	117	PRO	0	-0.004	-0.008	35.924	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	118	GLY	0	0.066	0.046	34.236	0.002	0.002	0.000	0.000	0.000	0.000
120	A	119	SER	0	-0.100	-0.063	32.394	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.916	0.971	28.023	0.080	0.080	0.000	0.000	0.000	0.000
122	A	121	PHE	0	-0.050	-0.028	25.367	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.936	0.971	19.766	0.185	0.185	0.000	0.000	0.000	0.000
124	A	123	VAL	0	-0.050	-0.036	18.206	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	124	VAL	0	0.058	0.031	13.977	0.009	0.009	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.053	-0.030	13.034	0.013	0.013	0.000	0.000	0.000	0.000
127	A	126	GLU	-1	-0.812	-0.905	9.275	-0.786	-0.786	0.000	0.000	0.000	0.000
128	A	127	SER	0	-0.029	-0.041	7.537	0.222	0.222	0.000	0.000	0.000	0.000
129	A	128	PRO	0	0.038	0.032	3.610	-0.389	-0.329	0.008	-0.052	-0.015	0.000
130	A	129	SER	0	-0.049	-0.020	3.485	0.272	0.850	0.023	-0.245	-0.357	-0.002
131	A	130	GLU	-1	-0.813	-0.914	6.235	0.260	0.260	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.982	0.977	7.578	-0.248	-0.248	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.042	-0.020	9.443	-0.044	-0.044	0.000	0.000	0.000	0.000
134	A	133	ILE	0	0.016	0.012	8.169	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	134	LYS	1	1.035	1.025	10.511	-0.169	-0.169	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.004	0.008	12.963	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	136	ALA	0	-0.047	-0.014	13.441	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	137	THR	0	0.057	0.016	14.250	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.037	0.032	16.158	0.007	0.007	0.000	0.000	0.000	0.000
140	A	139	SER	0	-0.050	-0.028	18.360	0.007	0.007	0.000	0.000	0.000	0.000
141	A	140	LEU	0	-0.052	-0.025	18.587	0.006	0.006	0.000	0.000	0.000	0.000
142	A	141	TRP	0	0.094	0.046	20.189	0.007	0.007	0.000	0.000	0.000	0.000
143	A	142	ALA	0	0.015	0.003	22.028	0.007	0.007	0.000	0.000	0.000	0.000
144	A	143	LEU	0	-0.084	-0.047	23.649	0.003	0.003	0.000	0.000	0.000	0.000
145	A	144	VAL	0	-0.050	-0.021	24.094	0.003	0.003	0.000	0.000	0.000	0.000
146	A	145	SER	0	0.007	0.016	25.615	0.006	0.006	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.053	-0.043	28.058	0.005	0.005	0.000	0.000	0.000	0.000
148	A	147	GLY	0	-0.087	-0.019	28.685	0.003	0.003	0.000	0.000	0.000	0.000
149	A	148	SER	0	-0.028	-0.030	29.658	0.001	0.001	0.000	0.000	0.000	0.000
150	A	149	VAL	0	-0.025	-0.005	27.151	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.045	0.023	30.482	0.002	0.002	0.000	0.000	0.000	0.000
152	A	151	PHE	0	-0.033	0.025	33.133	0.005	0.005	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.806	0.877	36.724	0.034	0.034	0.000	0.000	0.000	0.000
154	A	153	SER	0	0.064	0.020	33.340	0.003	0.003	0.000	0.000	0.000	0.000
155	A	154	ARG	1	0.854	0.946	35.314	0.033	0.033	0.000	0.000	0.000	0.000
156	A	155	ARG	1	0.819	0.904	36.862	0.029	0.029	0.000	0.000	0.000	0.000
157	A	156	GLY	0	0.103	0.047	37.967	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	THR	0	-0.058	-0.025	36.734	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	158	GLY	0	0.055	0.021	33.102	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	SER	0	-0.010	-0.005	31.514	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	MET	0	-0.039	0.000	27.947	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	161	LYS	1	0.939	0.971	28.484	0.056	0.056	0.000	0.000	0.000	0.000
163	A	162	ILE	0	0.052	0.020	22.061	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	163	VAL	0	-0.075	-0.016	25.832	0.006	0.006	0.000	0.000	0.000	0.000
165	A	164	ARG	1	0.951	0.970	23.182	0.103	0.103	0.000	0.000	0.000	0.000
166	A	165	ALA	0	-0.020	-0.020	19.248	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	166	SER	0	0.038	0.034	15.099	0.025	0.025	0.000	0.000	0.000	0.000
168	A	167	SER	0	-0.084	-0.090	14.776	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.781	-0.885	10.720	-0.048	-0.048	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.058	-0.018	11.688	0.046	0.046	0.000	0.000	0.000	0.000
171	A	170	LEU	0	-0.081	-0.059	14.018	0.023	0.023	0.000	0.000	0.000	0.000
172	A	171	GLU	-1	-0.911	-0.942	16.551	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.914	-0.954	14.292	0.145	0.145	0.000	0.000	0.000	0.000
174	A	173	LEU	0	-0.112	-0.053	16.427	0.010	0.010	0.000	0.000	0.000	0.000
175	A	174	GLY	0	0.012	0.015	18.873	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	LEU	0	-0.095	-0.047	20.260	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	176	THR	0	0.025	0.008	22.366	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	177	THR	0	-0.044	-0.054	21.795	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.911	-0.949	24.374	-0.051	-0.051	0.000	0.000	0.000	0.000
180	A	179	PHE	0	-0.014	0.020	27.780	0.004	0.004	0.000	0.000	0.000	0.000
181	A	180	ASN	0	0.074	0.024	30.927	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	181	SER	0	-0.003	-0.007	33.444	0.001	0.001	0.000	0.000	0.000	0.000
183	A	182	ILE	0	0.005	-0.021	33.995	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	183	ASP	-1	-0.876	-0.944	34.676	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	184	GLU	-1	-0.779	-0.872	30.272	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	185	PHE	0	-0.068	-0.025	29.865	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	186	LYS	1	0.911	0.939	30.530	0.001	0.001	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.883	-0.936	29.706	0.009	0.009	0.000	0.000	0.000	0.000
189	A	188	SER	0	-0.012	-0.013	26.143	0.003	0.003	0.000	0.000	0.000	0.000
190	A	189	LEU	0	-0.054	-0.022	25.983	0.000	0.000	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.942	0.981	27.267	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	191	ARG	1	0.931	0.980	22.224	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	192	VAL	0	0.040	0.013	22.115	0.006	0.006	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.034	0.004	22.774	0.002	0.002	0.000	0.000	0.000	0.000
195	A	194	ASP	-1	-0.834	-0.856	24.217	0.036	0.036	0.000	0.000	0.000	0.000
196	A	195	VAL	0	0.049	0.031	18.356	0.007	0.007	0.000	0.000	0.000	0.000
197	A	196	THR	0	-0.059	-0.073	19.403	0.007	0.007	0.000	0.000	0.000	0.000
198	A	197	GLY	0	0.003	-0.007	20.030	0.004	0.004	0.000	0.000	0.000	0.000
199	A	198	GLU	-1	-0.899	-0.946	19.413	0.096	0.096	0.000	0.000	0.000	0.000
200	A	199	ILE	0	-0.073	-0.027	14.331	0.018	0.018	0.000	0.000	0.000	0.000
201	A	200	LEU	0	-0.103	-0.066	16.338	0.010	0.010	0.000	0.000	0.000	0.000
202	A	201	GLY	0	-0.034	0.009	18.956	0.002	0.002	0.000	0.000	0.000	0.000
203	A	202	VAL	0	0.017	-0.001	20.940	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	203	NME	0	-0.026	0.004	24.252	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	209	ACE	0	0.009	-0.004	35.786	0.000	0.000	0.000	0.000	0.000	0.000
206	A	210	SER	0	0.022	-0.001	35.034	0.000	0.000	0.000	0.000	0.000	0.000
207	A	211	LEU	0	-0.079	-0.014	35.459	0.000	0.000	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.121	0.078	32.213	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	SER	0	-0.001	-0.005	34.511	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	214	TYR	0	-0.068	-0.095	28.887	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	215	ALA	0	-0.037	-0.015	31.930	0.002	0.002	0.000	0.000	0.000	0.000
212	A	216	THR	0	0.016	0.005	29.401	0.000	0.000	0.000	0.000	0.000	0.000
213	A	217	LEU	0	0.031	0.008	26.672	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	218	LYS	1	0.983	1.012	29.529	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	219	PHE	0	0.011	0.007	31.085	0.001	0.001	0.000	0.000	0.000	0.000
216	A	220	SER	0	-0.049	-0.047	32.594	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.836	-0.921	35.147	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	222	VAL	0	-0.003	0.000	32.685	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	223	GLU	-1	-0.847	-0.930	36.143	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	224	VAL	0	0.036	0.017	36.580	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	225	PHE	0	0.005	0.000	39.580	0.002	0.002	0.000	0.000	0.000	0.000
222	A	226	GLY	0	-0.007	0.024	41.980	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	227	PRO	0	0.019	0.010	41.563	0.001	0.001	0.000	0.000	0.000	0.000
224	A	228	GLY	0	0.021	0.004	42.930	0.001	0.001	0.000	0.000	0.000	0.000
225	A	229	LYS	1	0.936	0.960	44.233	0.020	0.020	0.000	0.000	0.000	0.000
226	A	230	ASN	0	-0.002	-0.011	43.011	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	231	THR	0	0.078	0.023	38.785	0.002	0.002	0.000	0.000	0.000	0.000
228	A	232	TRP	0	0.019	-0.003	41.577	0.001	0.001	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.872	-0.920	44.477	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	234	VAL	0	0.037	0.029	40.939	0.001	0.001	0.000	0.000	0.000	0.000
231	A	235	LEU	0	-0.029	-0.025	40.252	0.001	0.001	0.000	0.000	0.000	0.000
232	A	236	ALA	0	0.023	0.015	43.868	0.001	0.001	0.000	0.000	0.000	0.000
233	A	237	GLN	0	0.031	0.025	46.346	0.002	0.002	0.000	0.000	0.000	0.000
234	A	238	PHE	0	0.044	0.027	40.636	0.001	0.001	0.000	0.000	0.000	0.000
235	A	239	ASN	0	0.003	0.001	45.885	0.000	0.000	0.000	0.000	0.000	0.000
236	A	240	ASN	0	0.014	0.007	48.255	0.000	0.000	0.000	0.000	0.000	0.000
237	A	241	SER	0	-0.009	-0.022	48.142	0.001	0.001	0.000	0.000	0.000	0.000
238	A	242	TYR	0	0.009	-0.009	47.034	0.001	0.001	0.000	0.000	0.000	0.000
239	A	243	LYS	1	0.959	0.995	49.139	0.017	0.017	0.000	0.000	0.000	0.000
240	A	244	GLU	-1	-0.721	-0.821	52.461	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	245	TYR	0	-0.049	-0.022	47.571	0.000	0.000	0.000	0.000	0.000	0.000
242	A	246	LEU	0	0.002	-0.008	50.707	0.001	0.001	0.000	0.000	0.000	0.000
243	A	247	ARG	1	0.835	0.893	52.526	0.013	0.013	0.000	0.000	0.000	0.000
244	A	248	ARG	1	0.859	0.910	55.398	0.011	0.011	0.000	0.000	0.000	0.000
245	A	249	ARG	1	0.821	0.921	46.724	0.017	0.017	0.000	0.000	0.000	0.000
246	A	250	ILE	0	0.038	0.012	54.439	0.000	0.000	0.000	0.000	0.000	0.000
247	A	251	LYS	1	0.972	0.985	56.621	0.011	0.011	0.000	0.000	0.000	0.000
248	A	252	LYS	1	0.888	0.951	52.632	0.011	0.011	0.000	0.000	0.000	0.000
249	A	253	TYR	0	-0.057	-0.080	51.386	0.001	0.001	0.000	0.000	0.000	0.000
250	A	254	GLN	0	0.039	0.029	57.246	0.000	0.000	0.000	0.000	0.000	0.000
251	A	255	ARG	1	0.938	0.978	60.282	0.009	0.009	0.000	0.000	0.000	0.000
252	A	256	ILE	0	-0.070	-0.034	56.385	0.000	0.000	0.000	0.000	0.000	0.000
253	A	257	ILE	0	-0.044	-0.018	55.117	0.000	0.000	0.000	0.000	0.000	0.000
254	A	258	PHE	0	0.019	0.008	58.656	0.000	0.000	0.000	0.000	0.000	0.000
255	A	259	GLY	0	0.011	0.030	62.867	0.000	0.000	0.000	0.000	0.000	0.000
256	A	260	LEU	0	0.017	0.005	65.207	0.000	0.000	0.000	0.000	0.000	0.000
257	A	261	PRO	0	0.025	0.009	64.788	0.000	0.000	0.000	0.000	0.000	0.000
258	A	262	ARG	1	0.979	0.999	63.977	0.006	0.006	0.000	0.000	0.000	0.000
259	A	263	PHE	0	0.074	0.037	63.028	0.000	0.000	0.000	0.000	0.000	0.000
260	A	264	LYS	1	0.849	0.922	57.747	0.007	0.007	0.000	0.000	0.000	0.000
261	A	265	LEU	0	0.104	0.060	60.345	0.000	0.000	0.000	0.000	0.000	0.000
262	A	266	ARG	1	0.977	0.973	54.559	0.000	0.000	0.000	0.000	0.000	0.000
263	A	267	GLY	0	-0.015	-0.003	54.687	0.000	0.000	0.000	0.000	0.000	0.000
264	A	268	VAL	0	0.105	0.043	55.737	0.000	0.000	0.000	0.000	0.000	0.000
265	A	269	ARG	1	0.953	0.981	49.000	0.001	0.001	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.968	0.972	48.803	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	271	ASP	-1	-0.798	-0.886	45.338	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	272	LEU	0	-0.037	-0.006	47.867	0.000	0.000	0.000	0.000	0.000	0.000
269	A	273	ARG	1	0.857	0.913	50.176	0.004	0.004	0.000	0.000	0.000	0.000
270	A	274	ARG	1	0.889	0.953	42.347	0.003	0.003	0.000	0.000	0.000	0.000
271	A	275	ALA	0	-0.007	0.004	45.312	0.000	0.000	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.014	0.013	40.229	0.000	0.000	0.000	0.000	0.000	0.000
273	A	277	PRO	0	-0.032	-0.026	37.759	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	278	LEU	0	0.001	0.020	39.195	0.001	0.001	0.000	0.000	0.000	0.000
275	A	279	TRP	0	-0.074	-0.030	31.099	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	280	PHE	0	0.005	-0.006	37.685	0.002	0.002	0.000	0.000	0.000	0.000
277	A	281	GLY	0	-0.016	-0.010	35.987	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	282	VAL	0	-0.050	-0.018	35.786	0.003	0.003	0.000	0.000	0.000	0.000
279	A	283	VAL	0	0.028	0.018	32.083	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	284	GLU	-1	-0.868	-0.938	32.930	-0.040	-0.040	0.000	0.000	0.000	0.000
281	A	285	ILE	0	0.004	0.000	33.090	0.000	0.000	0.000	0.000	0.000	0.000
282	A	286	GLY	0	0.044	0.015	34.524	0.001	0.001	0.000	0.000	0.000	0.000
283	A	287	GLY	0	-0.021	0.004	35.214	0.001	0.001	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.919	0.957	36.620	0.019	0.019	0.000	0.000	0.000	0.000
285	A	289	PRO	0	-0.021	0.006	37.827	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	290	TYR	0	0.074	0.019	37.812	0.003	0.003	0.000	0.000	0.000	0.000
287	A	291	GLY	0	-0.032	-0.018	38.390	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	292	ARG	1	0.931	0.976	31.590	0.040	0.040	0.000	0.000	0.000	0.000
289	A	293	ILE	0	-0.017	-0.031	37.495	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	294	ILE	0	0.038	0.030	32.279	0.001	0.001	0.000	0.000	0.000	0.000
291	A	295	LYS	1	0.813	0.900	36.392	0.009	0.009	0.000	0.000	0.000	0.000
292	A	296	PHE	0	0.042	0.017	31.462	0.002	0.002	0.000	0.000	0.000	0.000
293	A	297	PHE	0	-0.016	-0.015	36.445	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	298	GLN	0	-0.038	-0.018	35.793	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	299	SER	0	-0.012	-0.016	37.629	0.000	0.000	0.000	0.000	0.000	0.000
296	A	300	THR	0	-0.016	-0.003	37.317	0.000	0.000	0.000	0.000	0.000	0.000
297	A	301	PHE	0	-0.018	-0.007	40.039	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	302	HIS	0	0.011	-0.004	37.541	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	303	PRO	0	-0.028	0.004	42.916	0.001	0.001	0.000	0.000	0.000	0.000
300	A	304	GLU	-1	-0.803	-0.883	45.469	-0.014	-0.014	0.000	0.000	0.000	0.000
301	A	305	VAL	0	-0.035	-0.004	47.769	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	306	ARG	1	0.972	0.973	43.196	0.021	0.021	0.000	0.000	0.000	0.000
303	A	307	SER	0	0.020	0.006	48.349	0.000	0.000	0.000	0.000	0.000	0.000
304	A	308	LYS	1	0.892	0.955	43.200	0.025	0.025	0.000	0.000	0.000	0.000
305	A	309	HIS	0	0.125	0.056	49.673	0.001	0.001	0.000	0.000	0.000	0.000
306	A	310	ILE	0	0.034	0.019	49.487	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	311	VAL	0	-0.016	-0.011	48.720	0.000	0.000	0.000	0.000	0.000	0.000
308	A	312	ASP	-1	-0.860	-0.941	45.525	-0.028	-0.028	0.000	0.000	0.000	0.000
309	A	313	TRP	0	-0.109	-0.039	44.831	0.000	0.000	0.000	0.000	0.000	0.000
310	A	314	ASN	0	0.023	-0.001	40.812	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	315	VAL	0	0.020	0.020	42.664	0.002	0.002	0.000	0.000	0.000	0.000
312	A	316	LEU	0	0.000	0.004	42.418	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	317	SER	0	0.104	0.026	42.741	0.000	0.000	0.000	0.000	0.000	0.000
314	A	318	ASN	0	-0.007	0.019	44.209	0.000	0.000	0.000	0.000	0.000	0.000
315	A	319	PHE	0	-0.035	-0.037	44.019	0.000	0.000	0.000	0.000	0.000	0.000
316	A	320	ASP	-1	-0.790	-0.898	44.611	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	321	TRP	0	0.052	0.042	46.410	0.000	0.000	0.000	0.000	0.000	0.000
318	A	322	PHE	0	-0.058	-0.039	49.595	0.000	0.000	0.000	0.000	0.000	0.000
319	A	323	ILE	0	-0.022	0.013	44.960	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	324	SER	0	0.019	-0.008	47.193	0.001	0.001	0.000	0.000	0.000	0.000
321	A	325	SER	0	-0.059	-0.009	48.769	0.001	0.001	0.000	0.000	0.000	0.000
322	A	326	ARG	1	0.842	0.904	50.702	0.015	0.015	0.000	0.000	0.000	0.000
323	A	327	LEU	0	-0.013	0.001	46.661	0.000	0.000	0.000	0.000	0.000	0.000
324	A	328	PRO	0	0.040	0.026	47.386	0.000	0.000	0.000	0.000	0.000	0.000
325	A	329	VAL	0	-0.029	-0.011	42.841	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	330	THR	0	0.011	0.010	39.960	0.002	0.002	0.000	0.000	0.000	0.000
327	A	331	LYS	1	0.831	0.918	39.135	0.004	0.004	0.000	0.000	0.000	0.000
328	A	332	VAL	0	-0.020	-0.013	33.748	0.001	0.001	0.000	0.000	0.000	0.000
329	A	333	TRP	0	0.012	0.001	30.884	0.002	0.002	0.000	0.000	0.000	0.000
330	A	334	GLY	0	0.010	-0.004	35.362	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	335	GLY	0	0.023	0.033	35.930	0.002	0.002	0.000	0.000	0.000	0.000
332	A	336	TRP	0	-0.096	-0.057	36.515	0.001	0.001	0.000	0.000	0.000	0.000
333	A	337	NME	0	0.011	0.016	40.225	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )