FMO DATABASE

FMODB ID: 3N21L

Calculation Name: 1ZKD-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZKD

Chain ID: A

ChEMBL ID:

UniProt ID: Q6N1P6

Base Structure: X-ray

Registration Date: 2021-09-06

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	361
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5462429.866517
FMO2-HF: Nuclear repulsion	5326716.271964
FMO2-HF: Total energy	-135713.594554
FMO2-MP2: Total energy	-136113.237037

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:ACE )

Summations of interaction energy for fragment #1(A:1: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.
0.172	1.58	0.002	-0.656	-0.753	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.014

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	ASP	-1	-0.848	-0.908	3.736	0.368	1.776	0.002	-0.656	-0.753	-0.001
4	A	4	GLN	0	0.007	0.016	5.670	0.052	0.052	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.031	-0.028	8.178	0.050	0.050	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.066	0.030	7.514	0.070	0.070	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.022	0.024	8.544	0.099	0.099	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.003	0.009	8.631	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.027	-0.030	5.426	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.873	-0.921	7.887	0.379	0.379	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.008	-0.004	11.224	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.930	0.972	7.551	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.835	0.912	10.210	-0.407	-0.407	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.006	-0.019	11.736	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.005	0.026	14.438	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.882	0.943	9.293	-0.186	-0.186	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.056	-0.018	15.344	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.028	-0.015	17.329	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.011	0.022	18.824	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.015	-0.023	19.474	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	MET	0	0.001	0.023	16.633	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.003	0.012	20.563	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.032	0.004	22.689	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.016	0.011	23.282	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.926	0.973	20.342	-0.086	-0.086	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.025	-0.015	15.755	0.012	0.012	0.000	0.000	0.000	0.000
27	A	27	MET	0	0.009	0.031	19.513	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.881	-0.946	21.924	0.060	0.060	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.052	-0.025	16.975	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.060	-0.035	17.353	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.016	0.016	18.382	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.026	0.000	21.439	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.020	0.005	15.493	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.002	-0.025	19.079	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.952	-0.978	15.365	0.203	0.203	0.000	0.000	0.000	0.000
36	A	36	HIS	0	-0.012	-0.004	12.122	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.003	0.008	15.407	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.039	0.013	18.465	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	TYR	0	0.025	-0.007	19.887	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.065	-0.009	19.702	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.049	-0.021	16.872	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.861	0.951	17.105	0.022	0.022	0.000	0.000	0.000	0.000
43	A	43	NME	0	-0.024	-0.001	20.745	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	50	ACE	0	0.022	-0.001	29.498	0.000	0.000	0.000	0.000	0.000	0.000
45	A	51	PHE	0	-0.052	-0.050	30.103	0.003	0.003	0.000	0.000	0.000	0.000
46	A	52	THR	0	-0.002	-0.001	30.903	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	53	THR	0	0.084	0.057	32.901	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	54	SER	0	0.046	0.004	35.339	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	55	PRO	0	-0.031	-0.020	37.718	0.000	0.000	0.000	0.000	0.000	0.000
50	A	56	GLU	-1	-0.849	-0.904	34.782	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	57	ILE	0	-0.075	-0.008	37.066	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	58	SER	0	-0.006	-0.019	39.670	0.000	0.000	0.000	0.000	0.000	0.000
53	A	59	GLN	0	0.025	0.027	43.187	0.000	0.000	0.000	0.000	0.000	0.000
54	A	60	MET	0	-0.056	-0.030	45.248	0.001	0.001	0.000	0.000	0.000	0.000
55	A	61	PHE	0	0.035	0.022	41.159	0.000	0.000	0.000	0.000	0.000	0.000
56	A	62	GLY	0	0.099	0.030	44.502	0.001	0.001	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.773	-0.873	45.277	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	64	LEU	0	-0.004	-0.004	48.509	0.001	0.001	0.000	0.000	0.000	0.000
59	A	65	LEU	0	0.045	0.030	43.536	0.001	0.001	0.000	0.000	0.000	0.000
60	A	66	GLY	0	0.022	0.017	48.038	0.001	0.001	0.000	0.000	0.000	0.000
61	A	67	LEU	0	-0.044	-0.035	49.951	0.001	0.001	0.000	0.000	0.000	0.000
62	A	68	TRP	0	0.019	0.018	48.470	0.000	0.000	0.000	0.000	0.000	0.000
63	A	69	SER	0	0.030	0.020	49.171	0.001	0.001	0.000	0.000	0.000	0.000
64	A	70	ALA	0	-0.013	-0.006	51.681	0.001	0.001	0.000	0.000	0.000	0.000
65	A	71	SER	0	-0.102	-0.069	54.213	0.000	0.000	0.000	0.000	0.000	0.000
66	A	72	VAL	0	0.053	0.025	51.543	0.000	0.000	0.000	0.000	0.000	0.000
67	A	73	TRP	0	-0.026	-0.013	54.853	0.000	0.000	0.000	0.000	0.000	0.000
68	A	74	LYS	1	0.964	0.971	56.478	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	75	ALA	0	0.005	0.022	56.972	0.000	0.000	0.000	0.000	0.000	0.000
70	A	76	ALA	0	-0.098	-0.058	56.064	0.000	0.000	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.967	-0.990	58.210	0.005	0.005	0.000	0.000	0.000	0.000
72	A	78	GLU	-1	-0.956	-0.976	59.586	0.003	0.003	0.000	0.000	0.000	0.000
73	A	79	PRO	0	-0.020	0.015	56.274	0.000	0.000	0.000	0.000	0.000	0.000
74	A	80	GLN	0	0.007	-0.020	58.564	0.000	0.000	0.000	0.000	0.000	0.000
75	A	81	THR	0	-0.051	-0.021	53.877	0.000	0.000	0.000	0.000	0.000	0.000
76	A	82	LEU	0	-0.009	0.004	51.945	0.000	0.000	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.849	0.918	48.305	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	84	LEU	0	0.020	0.008	46.549	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	85	ILE	0	-0.019	-0.017	42.096	0.001	0.001	0.000	0.000	0.000	0.000
80	A	86	GLU	-1	-0.865	-0.945	39.115	0.004	0.004	0.000	0.000	0.000	0.000
81	A	87	ILE	0	-0.028	-0.010	35.863	0.002	0.002	0.000	0.000	0.000	0.000
82	A	88	GLY	0	0.029	0.023	34.262	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	89	PRO	0	0.006	0.013	35.009	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	90	GLY	0	0.063	0.049	32.862	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	91	ARG	1	0.905	0.948	33.279	0.005	0.005	0.000	0.000	0.000	0.000
86	A	92	GLY	0	0.011	-0.006	35.381	0.001	0.001	0.000	0.000	0.000	0.000
87	A	93	THR	0	-0.064	-0.055	37.841	0.001	0.001	0.000	0.000	0.000	0.000
88	A	94	MET	0	0.031	0.026	39.815	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	95	MET	0	0.039	0.031	41.566	0.000	0.000	0.000	0.000	0.000	0.000
90	A	96	ALA	0	0.003	0.001	43.056	0.000	0.000	0.000	0.000	0.000	0.000
91	A	97	ASP	-1	-0.873	-0.947	43.788	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	98	ALA	0	0.006	0.010	45.938	0.000	0.000	0.000	0.000	0.000	0.000
93	A	99	LEU	0	0.008	-0.008	46.512	0.000	0.000	0.000	0.000	0.000	0.000
94	A	100	ARG	1	0.759	0.875	47.748	0.002	0.002	0.000	0.000	0.000	0.000
95	A	101	ALA	0	-0.023	-0.013	50.686	0.000	0.000	0.000	0.000	0.000	0.000
96	A	102	LEU	0	0.037	0.012	50.519	0.000	0.000	0.000	0.000	0.000	0.000
97	A	103	ARG	1	0.877	0.950	50.097	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	104	VAL	0	-0.058	-0.021	55.241	0.000	0.000	0.000	0.000	0.000	0.000
99	A	105	LEU	0	-0.021	-0.006	56.883	0.000	0.000	0.000	0.000	0.000	0.000
100	A	106	PRO	0	-0.011	-0.015	58.736	0.001	0.001	0.000	0.000	0.000	0.000
101	A	107	ILE	0	0.040	0.015	59.729	0.000	0.000	0.000	0.000	0.000	0.000
102	A	108	LEU	0	0.071	0.053	55.240	0.000	0.000	0.000	0.000	0.000	0.000
103	A	109	TYR	0	0.004	0.002	51.892	0.001	0.001	0.000	0.000	0.000	0.000
104	A	110	GLN	0	-0.032	-0.025	55.055	0.001	0.001	0.000	0.000	0.000	0.000
105	A	111	SER	0	-0.021	0.002	56.986	0.001	0.001	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.066	-0.015	51.474	0.000	0.000	0.000	0.000	0.000	0.000
107	A	113	SER	0	-0.010	-0.010	49.229	0.001	0.001	0.000	0.000	0.000	0.000
108	A	114	VAL	0	-0.018	-0.010	44.539	0.000	0.000	0.000	0.000	0.000	0.000
109	A	115	HIS	0	-0.008	0.010	43.834	0.000	0.000	0.000	0.000	0.000	0.000
110	A	116	LEU	0	0.006	0.007	39.306	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	117	VAL	0	0.001	0.005	36.062	0.002	0.002	0.000	0.000	0.000	0.000
112	A	118	GLU	-1	-0.807	-0.923	32.061	0.020	0.020	0.000	0.000	0.000	0.000
113	A	119	ILE	0	0.050	0.027	28.736	0.002	0.002	0.000	0.000	0.000	0.000
114	A	120	ASN	0	0.008	0.014	26.600	0.004	0.004	0.000	0.000	0.000	0.000
115	A	121	PRO	0	0.048	0.026	28.045	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	122	VAL	0	0.066	0.018	27.564	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	123	LEU	0	-0.060	-0.034	29.481	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	124	ARG	1	0.907	0.962	31.667	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	125	GLN	0	-0.027	-0.011	32.449	0.001	0.001	0.000	0.000	0.000	0.000
120	A	126	LYS	1	0.916	0.968	33.920	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	127	GLN	0	0.003	-0.019	34.373	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	128	GLN	0	0.016	0.005	37.955	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	129	THR	0	-0.110	-0.051	37.935	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.060	-0.024	39.691	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	131	LEU	0	0.000	0.001	41.707	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	132	ALA	0	0.021	0.022	43.588	0.000	0.000	0.000	0.000	0.000	0.000
127	A	133	GLY	0	-0.042	-0.016	45.087	0.000	0.000	0.000	0.000	0.000	0.000
128	A	134	ILE	0	-0.064	-0.021	46.795	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	135	ARG	1	0.969	0.981	48.479	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.002	-0.012	50.306	0.000	0.000	0.000	0.000	0.000	0.000
131	A	137	ILE	0	0.036	0.033	43.042	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	138	HIS	0	-0.087	-0.040	44.099	0.001	0.001	0.000	0.000	0.000	0.000
133	A	139	TRP	0	0.017	-0.007	38.403	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	140	HIS	0	0.028	0.009	39.093	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	141	ASP	-1	-0.825	-0.907	34.823	0.038	0.038	0.000	0.000	0.000	0.000
136	A	142	SER	0	-0.030	-0.034	34.900	0.000	0.000	0.000	0.000	0.000	0.000
137	A	143	PHE	0	0.015	-0.014	37.127	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.877	-0.959	39.625	0.023	0.023	0.000	0.000	0.000	0.000
139	A	145	ASP	-1	-0.916	-0.936	39.816	0.030	0.030	0.000	0.000	0.000	0.000
140	A	146	VAL	0	-0.096	-0.032	42.008	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	147	PRO	0	-0.013	-0.014	44.391	0.000	0.000	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.884	-0.950	48.115	0.016	0.016	0.000	0.000	0.000	0.000
143	A	149	GLY	0	-0.043	-0.024	50.396	0.000	0.000	0.000	0.000	0.000	0.000
144	A	150	PRO	0	0.018	0.011	51.360	0.000	0.000	0.000	0.000	0.000	0.000
145	A	151	ALA	0	-0.034	-0.028	48.371	0.000	0.000	0.000	0.000	0.000	0.000
146	A	152	VAL	0	0.001	0.028	48.677	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	153	ILE	0	-0.003	-0.014	42.676	0.001	0.001	0.000	0.000	0.000	0.000
148	A	154	LEU	0	-0.012	-0.005	42.780	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	155	ALA	0	0.028	0.001	38.463	0.001	0.001	0.000	0.000	0.000	0.000
150	A	156	ASN	0	-0.039	-0.036	36.851	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	157	GLU	-1	-0.902	-0.966	32.761	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	158	TYR	0	-0.004	0.022	32.893	0.002	0.002	0.000	0.000	0.000	0.000
153	A	159	PHE	0	0.008	-0.036	32.659	0.002	0.002	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.852	-0.937	31.724	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	161	VAL	0	-0.001	0.009	27.680	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	162	LEU	0	-0.054	-0.010	27.738	0.005	0.005	0.000	0.000	0.000	0.000
157	A	163	PRO	0	-0.019	-0.026	25.914	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	164	ILE	0	0.013	0.014	26.818	0.001	0.001	0.000	0.000	0.000	0.000
159	A	165	HIS	1	0.871	0.939	27.651	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	166	GLN	0	-0.008	-0.020	26.992	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	167	ALA	0	0.001	0.012	29.610	0.003	0.003	0.000	0.000	0.000	0.000
162	A	168	ILE	0	0.013	0.004	28.643	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	169	LYS	1	0.909	0.990	32.612	0.012	0.012	0.000	0.000	0.000	0.000
164	A	170	ARG	1	0.953	0.964	31.447	0.014	0.014	0.000	0.000	0.000	0.000
165	A	171	GLU	-1	-0.884	-0.959	36.321	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	172	THR	0	-0.024	-0.004	35.880	0.001	0.001	0.000	0.000	0.000	0.000
167	A	173	GLY	0	0.067	0.047	38.225	0.002	0.002	0.000	0.000	0.000	0.000
168	A	174	TRP	0	0.018	0.000	35.226	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	175	HIS	1	0.791	0.905	30.545	0.005	0.005	0.000	0.000	0.000	0.000
170	A	176	GLU	-1	-0.850	-0.931	27.104	0.015	0.015	0.000	0.000	0.000	0.000
171	A	177	ARG	1	0.843	0.934	25.539	0.035	0.035	0.000	0.000	0.000	0.000
172	A	178	VAL	0	-0.018	-0.023	22.355	0.006	0.006	0.000	0.000	0.000	0.000
173	A	179	ILE	0	0.002	0.017	16.891	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	180	GLU	-1	-0.930	-0.980	17.603	0.000	0.000	0.000	0.000	0.000	0.000
175	A	181	ILE	0	-0.078	-0.039	11.647	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	182	GLY	0	0.036	0.022	14.825	0.012	0.012	0.000	0.000	0.000	0.000
177	A	183	ALA	0	-0.002	-0.013	14.582	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	184	SER	0	-0.041	-0.021	12.852	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	185	GLY	0	-0.055	-0.017	10.097	-0.098	-0.098	0.000	0.000	0.000	0.000
180	A	186	GLU	-1	-0.856	-0.940	10.293	-0.251	-0.251	0.000	0.000	0.000	0.000
181	A	187	LEU	0	0.002	-0.002	12.144	0.056	0.056	0.000	0.000	0.000	0.000
182	A	188	VAL	0	0.004	0.002	14.740	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	189	PHE	0	0.019	0.003	18.363	0.018	0.018	0.000	0.000	0.000	0.000
184	A	190	GLY	0	0.040	0.024	21.788	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	191	VAL	0	-0.081	-0.051	23.475	0.003	0.003	0.000	0.000	0.000	0.000
186	A	192	ALA	0	0.041	0.030	26.459	0.002	0.002	0.000	0.000	0.000	0.000
187	A	193	ALA	0	0.040	0.020	27.599	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	194	ASP	-1	-0.912	-0.961	29.293	0.011	0.011	0.000	0.000	0.000	0.000
189	A	195	PRO	0	-0.112	-0.061	32.017	0.000	0.000	0.000	0.000	0.000	0.000
190	A	196	ILE	0	0.021	-0.005	31.732	0.003	0.003	0.000	0.000	0.000	0.000
191	A	197	PRO	0	0.023	-0.009	35.332	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	198	GLY	0	0.020	0.028	38.697	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	199	PHE	0	0.002	0.002	35.406	0.000	0.000	0.000	0.000	0.000	0.000
194	A	200	GLU	-1	-0.872	-0.958	39.259	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	201	ALA	0	-0.065	-0.033	42.074	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	202	LEU	0	-0.010	0.001	38.270	0.000	0.000	0.000	0.000	0.000	0.000
197	A	203	LEU	0	-0.025	0.012	38.444	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	204	PRO	0	0.051	0.018	42.042	0.000	0.000	0.000	0.000	0.000	0.000
199	A	205	PRO	0	-0.031	-0.053	44.842	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	206	LEU	0	0.051	0.022	45.011	0.000	0.000	0.000	0.000	0.000	0.000
201	A	207	ALA	0	0.079	0.049	40.942	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	208	ARG	1	0.871	0.986	41.964	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	209	LEU	0	-0.055	-0.023	43.765	0.000	0.000	0.000	0.000	0.000	0.000
204	A	210	SER	0	-0.043	-0.034	39.878	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	211	PRO	0	0.004	0.003	39.826	0.001	0.001	0.000	0.000	0.000	0.000
206	A	212	PRO	0	0.015	-0.019	37.506	0.000	0.000	0.000	0.000	0.000	0.000
207	A	213	GLY	0	-0.031	-0.011	33.749	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	214	ALA	0	-0.020	0.011	33.855	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	215	VAL	0	0.023	0.002	30.728	0.002	0.002	0.000	0.000	0.000	0.000
210	A	216	PHE	0	0.028	0.015	33.629	0.000	0.000	0.000	0.000	0.000	0.000
211	A	217	GLU	-1	-0.756	-0.862	30.868	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	218	TRP	0	0.005	-0.002	32.802	0.002	0.002	0.000	0.000	0.000	0.000
213	A	219	ARG	1	0.847	0.897	30.204	0.002	0.002	0.000	0.000	0.000	0.000
214	A	220	PRO	0	-0.041	-0.020	32.663	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	221	ASP	-1	-0.829	-0.914	35.566	0.009	0.009	0.000	0.000	0.000	0.000
216	A	222	THR	0	-0.029	-0.020	35.511	0.000	0.000	0.000	0.000	0.000	0.000
217	A	223	GLU	-1	-0.882	-0.949	33.691	0.021	0.021	0.000	0.000	0.000	0.000
218	A	224	ILE	0	0.040	0.018	37.809	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	225	LEU	0	0.023	0.017	40.695	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	226	LYS	1	0.913	0.988	36.795	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	227	ILE	0	-0.011	-0.009	39.504	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	228	ALA	0	0.003	-0.010	43.391	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	229	SER	0	-0.033	-0.031	45.631	0.000	0.000	0.000	0.000	0.000	0.000
224	A	230	ARG	1	0.886	0.959	45.517	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	231	VAL	0	-0.035	-0.001	47.561	0.000	0.000	0.000	0.000	0.000	0.000
226	A	232	ARG	1	0.784	0.898	49.836	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	233	ASP	-1	-0.879	-0.933	50.564	0.013	0.013	0.000	0.000	0.000	0.000
228	A	234	GLN	0	0.002	-0.012	48.708	0.000	0.000	0.000	0.000	0.000	0.000
229	A	235	GLY	0	0.058	0.045	52.839	0.000	0.000	0.000	0.000	0.000	0.000
230	A	236	GLY	0	-0.038	-0.025	51.840	0.000	0.000	0.000	0.000	0.000	0.000
231	A	237	ALA	0	-0.005	-0.027	49.880	0.000	0.000	0.000	0.000	0.000	0.000
232	A	238	ALA	0	-0.008	0.007	44.326	0.001	0.001	0.000	0.000	0.000	0.000
233	A	239	LEU	0	-0.053	-0.022	44.637	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	240	ILE	0	-0.011	-0.004	39.503	0.001	0.001	0.000	0.000	0.000	0.000
235	A	241	ILE	0	-0.018	-0.012	39.800	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	242	ASP	-1	-0.705	-0.872	34.749	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	243	TYR	0	0.001	0.028	34.267	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	244	GLY	0	0.043	0.009	35.827	0.001	0.001	0.000	0.000	0.000	0.000
239	A	245	HIS	0	-0.066	-0.018	36.476	0.000	0.000	0.000	0.000	0.000	0.000
240	A	246	LEU	0	0.003	-0.020	40.608	0.001	0.001	0.000	0.000	0.000	0.000
241	A	247	ARG	1	0.925	0.970	43.446	0.013	0.013	0.000	0.000	0.000	0.000
242	A	248	SER	0	-0.022	-0.029	41.104	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	249	ASP	-1	-0.961	-0.981	39.984	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	250	VAL	0	-0.069	-0.027	37.114	0.001	0.001	0.000	0.000	0.000	0.000
245	A	251	GLY	0	-0.002	-0.014	34.738	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	252	ASP	-1	-0.868	-0.927	27.859	-0.036	-0.036	0.000	0.000	0.000	0.000
247	A	253	THR	0	-0.062	-0.051	30.834	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	254	PHE	0	-0.008	-0.009	21.880	0.000	0.000	0.000	0.000	0.000	0.000
249	A	255	GLN	0	-0.029	-0.023	24.972	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	256	ALA	0	0.034	0.026	21.345	0.007	0.007	0.000	0.000	0.000	0.000
251	A	257	ILE	0	-0.016	-0.017	23.446	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	258	ALA	0	-0.032	-0.009	23.850	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	259	SER	0	-0.040	-0.050	25.047	0.004	0.004	0.000	0.000	0.000	0.000
254	A	260	HIS	0	-0.013	-0.001	27.529	0.002	0.002	0.000	0.000	0.000	0.000
255	A	261	SER	0	-0.032	-0.012	26.487	0.000	0.000	0.000	0.000	0.000	0.000
256	A	262	TYR	0	0.049	0.039	26.794	0.003	0.003	0.000	0.000	0.000	0.000
257	A	263	ALA	0	-0.027	-0.022	21.631	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	264	ASP	-1	-0.852	-0.929	19.902	-0.112	-0.112	0.000	0.000	0.000	0.000
259	A	265	PRO	0	0.015	0.007	19.936	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	266	LEU	0	-0.030	-0.008	16.949	0.012	0.012	0.000	0.000	0.000	0.000
261	A	267	GLN	0	-0.003	0.007	15.090	-0.058	-0.058	0.000	0.000	0.000	0.000
262	A	268	HIS	0	-0.063	-0.043	12.904	0.017	0.017	0.000	0.000	0.000	0.000
263	A	269	PRO	0	0.059	0.028	12.055	0.034	0.034	0.000	0.000	0.000	0.000
264	A	270	GLY	0	0.074	0.038	13.505	0.012	0.012	0.000	0.000	0.000	0.000
265	A	271	ARG	1	0.839	0.919	13.358	0.126	0.126	0.000	0.000	0.000	0.000
266	A	272	ALA	0	-0.009	-0.008	16.677	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	273	ASP	-1	-0.879	-0.922	19.590	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	274	LEU	0	-0.026	-0.020	19.997	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	275	THR	0	0.062	0.036	24.023	0.006	0.006	0.000	0.000	0.000	0.000
270	A	276	ALA	0	0.019	-0.005	27.456	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	277	HIS	0	0.009	0.014	30.097	0.005	0.005	0.000	0.000	0.000	0.000
272	A	278	VAL	0	0.025	0.027	33.880	0.002	0.002	0.000	0.000	0.000	0.000
273	A	279	ASP	-1	-0.779	-0.879	36.029	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	280	PHE	0	0.006	-0.031	38.745	0.002	0.002	0.000	0.000	0.000	0.000
275	A	281	ASP	-1	-0.860	-0.910	41.816	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	282	ALA	0	-0.055	-0.039	39.957	0.001	0.001	0.000	0.000	0.000	0.000
277	A	283	LEU	0	-0.011	0.001	38.525	0.002	0.002	0.000	0.000	0.000	0.000
278	A	284	GLY	0	0.032	0.016	42.298	0.001	0.001	0.000	0.000	0.000	0.000
279	A	285	ARG	1	0.915	0.959	42.151	0.000	0.000	0.000	0.000	0.000	0.000
280	A	286	ALA	0	0.030	0.029	42.675	0.001	0.001	0.000	0.000	0.000	0.000
281	A	287	ALA	0	0.000	0.008	44.788	0.001	0.001	0.000	0.000	0.000	0.000
282	A	288	GLU	-1	-0.820	-0.919	46.902	0.003	0.003	0.000	0.000	0.000	0.000
283	A	289	SER	0	-0.144	-0.069	46.797	0.001	0.001	0.000	0.000	0.000	0.000
284	A	290	ILE	0	-0.036	-0.015	46.199	0.001	0.001	0.000	0.000	0.000	0.000
285	A	291	GLY	0	-0.013	-0.005	49.829	0.001	0.001	0.000	0.000	0.000	0.000
286	A	292	ALA	0	-0.032	-0.003	49.159	0.000	0.000	0.000	0.000	0.000	0.000
287	A	293	ARG	1	0.892	0.956	51.282	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	294	ALA	0	-0.016	-0.007	48.730	0.000	0.000	0.000	0.000	0.000	0.000
289	A	295	HIS	0	-0.005	-0.010	49.522	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	296	GLY	0	0.015	0.035	49.196	0.000	0.000	0.000	0.000	0.000	0.000
291	A	297	PRO	0	-0.014	-0.023	45.488	0.000	0.000	0.000	0.000	0.000	0.000
292	A	298	VAL	0	-0.008	-0.015	46.932	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	299	THR	0	0.011	0.002	44.928	0.000	0.000	0.000	0.000	0.000	0.000
294	A	300	GLN	0	0.040	0.014	40.769	0.002	0.002	0.000	0.000	0.000	0.000
295	A	301	GLY	0	0.020	-0.009	44.779	0.001	0.001	0.000	0.000	0.000	0.000
296	A	302	ALA	0	-0.082	-0.032	46.993	0.001	0.001	0.000	0.000	0.000	0.000
297	A	303	PHE	0	0.039	0.020	46.927	0.001	0.001	0.000	0.000	0.000	0.000
298	A	304	LEU	0	0.033	0.000	44.700	0.001	0.001	0.000	0.000	0.000	0.000
299	A	305	LYS	1	0.942	0.967	49.234	0.013	0.013	0.000	0.000	0.000	0.000
300	A	306	ARG	1	0.924	0.978	52.088	0.007	0.007	0.000	0.000	0.000	0.000
301	A	307	LEU	0	-0.032	0.004	49.712	0.001	0.001	0.000	0.000	0.000	0.000
302	A	308	GLY	0	0.001	0.010	53.547	0.000	0.000	0.000	0.000	0.000	0.000
303	A	309	ILE	0	-0.008	-0.017	47.316	0.000	0.000	0.000	0.000	0.000	0.000
304	A	310	GLU	-1	-0.911	-0.961	51.799	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	311	THR	0	0.019	0.007	53.627	0.000	0.000	0.000	0.000	0.000	0.000
306	A	312	ARG	1	0.849	0.933	51.819	0.006	0.006	0.000	0.000	0.000	0.000
307	A	313	ALA	0	0.069	0.011	50.841	0.000	0.000	0.000	0.000	0.000	0.000
308	A	314	LEU	0	0.028	0.013	52.333	0.000	0.000	0.000	0.000	0.000	0.000
309	A	315	SER	0	-0.074	-0.033	55.613	0.000	0.000	0.000	0.000	0.000	0.000
310	A	316	LEU	0	-0.069	-0.036	50.275	0.000	0.000	0.000	0.000	0.000	0.000
311	A	317	MET	0	-0.021	-0.004	51.798	0.000	0.000	0.000	0.000	0.000	0.000
312	A	318	ALA	0	-0.040	-0.010	53.933	0.000	0.000	0.000	0.000	0.000	0.000
313	A	319	LYS	1	0.902	0.943	56.432	0.007	0.007	0.000	0.000	0.000	0.000
314	A	320	ALA	0	0.006	0.034	51.759	0.000	0.000	0.000	0.000	0.000	0.000
315	A	321	THR	0	0.004	-0.003	50.602	0.000	0.000	0.000	0.000	0.000	0.000
316	A	322	PRO	0	0.054	-0.001	52.162	0.000	0.000	0.000	0.000	0.000	0.000
317	A	323	GLN	0	0.009	0.019	45.346	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	324	VAL	0	0.048	0.028	47.432	0.000	0.000	0.000	0.000	0.000	0.000
319	A	325	SER	0	-0.014	-0.005	48.442	0.000	0.000	0.000	0.000	0.000	0.000
320	A	326	GLU	-1	-0.914	-0.961	46.838	-0.022	-0.022	0.000	0.000	0.000	0.000
321	A	327	ASP	-1	-0.882	-0.948	44.042	-0.020	-0.020	0.000	0.000	0.000	0.000
322	A	328	ILE	0	-0.079	-0.042	45.142	0.000	0.000	0.000	0.000	0.000	0.000
323	A	329	ALA	0	0.033	0.008	47.455	0.000	0.000	0.000	0.000	0.000	0.000
324	A	330	GLY	0	-0.003	0.000	44.448	0.000	0.000	0.000	0.000	0.000	0.000
325	A	331	ALA	0	0.000	-0.004	42.936	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	332	LEU	0	0.021	0.012	44.005	0.000	0.000	0.000	0.000	0.000	0.000
327	A	333	GLN	0	-0.022	-0.006	45.033	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	334	ARG	1	0.947	0.975	35.751	0.025	0.025	0.000	0.000	0.000	0.000
329	A	335	LEU	0	0.014	0.014	41.275	0.000	0.000	0.000	0.000	0.000	0.000
330	A	336	THR	0	-0.044	-0.033	43.233	0.001	0.001	0.000	0.000	0.000	0.000
331	A	337	GLY	0	0.005	0.007	44.949	0.000	0.000	0.000	0.000	0.000	0.000
332	A	338	GLU	-1	-0.896	-0.946	42.975	-0.021	-0.021	0.000	0.000	0.000	0.000
333	A	339	GLY	0	0.048	0.024	41.505	0.000	0.000	0.000	0.000	0.000	0.000
334	A	340	ARG	1	0.912	0.929	39.299	0.033	0.033	0.000	0.000	0.000	0.000
335	A	341	GLY	0	0.036	0.023	36.890	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	342	ALA	0	-0.062	-0.005	37.565	0.001	0.001	0.000	0.000	0.000	0.000
337	A	343	MET	0	0.025	0.006	35.838	0.000	0.000	0.000	0.000	0.000	0.000
338	A	344	GLY	0	-0.012	0.022	39.892	0.002	0.002	0.000	0.000	0.000	0.000
339	A	345	SER	0	-0.008	-0.027	42.835	0.002	0.002	0.000	0.000	0.000	0.000
340	A	346	MET	0	-0.042	-0.012	37.730	0.001	0.001	0.000	0.000	0.000	0.000
341	A	347	PHE	0	0.068	0.027	34.913	0.000	0.000	0.000	0.000	0.000	0.000
342	A	348	LYS	1	0.746	0.876	39.948	0.015	0.015	0.000	0.000	0.000	0.000
343	A	349	VAL	0	0.025	0.011	41.782	0.001	0.001	0.000	0.000	0.000	0.000
344	A	350	ILE	0	0.000	0.005	43.261	0.000	0.000	0.000	0.000	0.000	0.000
345	A	351	GLY	0	0.006	0.015	45.380	0.001	0.001	0.000	0.000	0.000	0.000
346	A	352	VAL	0	-0.012	-0.007	45.500	0.000	0.000	0.000	0.000	0.000	0.000
347	A	353	SER	0	0.001	-0.007	48.357	0.000	0.000	0.000	0.000	0.000	0.000
348	A	354	ASP	-1	-0.786	-0.872	51.319	0.007	0.007	0.000	0.000	0.000	0.000
349	A	355	PRO	0	0.029	0.012	53.826	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	356	LYS	1	0.924	0.963	55.985	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	357	ILE	0	-0.106	-0.048	54.459	0.000	0.000	0.000	0.000	0.000	0.000
352	A	358	GLU	-1	-0.919	-0.974	56.597	0.002	0.002	0.000	0.000	0.000	0.000
353	A	359	THR	0	-0.057	-0.022	56.636	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	360	LEU	0	0.007	0.002	51.036	0.001	0.001	0.000	0.000	0.000	0.000
355	A	361	VAL	0	0.048	0.015	54.600	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	362	ALA	0	-0.040	-0.019	52.027	0.000	0.000	0.000	0.000	0.000	0.000
357	A	363	LEU	0	-0.089	-0.053	48.480	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	364	SER	0	0.010	-0.007	52.390	0.000	0.000	0.000	0.000	0.000	0.000
359	A	365	ASP	-1	-0.901	-0.943	55.398	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	366	ASP	-1	-0.947	-0.966	56.613	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	367	NME	0	-0.031	-0.013	59.447	0.000	0.000	0.000	0.000	0.000	0.000

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