FMO DATABASE

FMODB ID: 3N26L

Calculation Name: 2PJD-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PJD

Chain ID: A

ChEMBL ID:

UniProt ID: P39406

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	336
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4943247.948069
FMO2-HF: Nuclear repulsion	4814692.947857
FMO2-HF: Total energy	-128555.000211
FMO2-MP2: Total energy	-128931.56286

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:2:ACE )

Summations of interaction energy for fragment #1(A:2: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.
3.787	4.659	3.175	-1.89	-2.157	-0.003

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.084 / q_NPA : 0.029

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	4	PHE	0	0.022	0.010	3.882	0.896	1.595	-0.005	-0.338	-0.357	0.000
4	A	5	THR	0	-0.015	0.005	6.828	0.366	0.366	0.000	0.000	0.000	0.000
5	A	6	PRO	0	0.038	-0.002	8.327	-0.026	-0.026	0.000	0.000	0.000	0.000
6	A	7	ALA	0	-0.008	0.007	10.234	0.053	0.053	0.000	0.000	0.000	0.000
7	A	8	SER	0	0.067	-0.005	5.847	0.169	0.169	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.905	-0.939	4.840	0.441	0.553	0.000	-0.005	-0.107	0.000
9	A	10	VAL	0	-0.092	-0.047	6.988	0.186	0.186	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.003	-0.006	7.517	0.104	0.104	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.073	0.052	2.345	0.350	-0.381	3.087	-1.219	-1.136	-0.005
12	A	13	ARG	0	-0.036	0.001	5.751	0.160	0.160	0.000	0.000	0.000	0.000
13	A	14	HIS	1	0.830	0.915	8.829	-0.077	-0.077	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.015	-0.014	6.772	0.014	0.014	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.853	-0.922	8.506	0.185	0.185	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.973	-0.982	11.903	0.037	0.037	0.000	0.000	0.000	0.000
17	A	18	PHE	0	-0.059	-0.047	9.217	-0.058	-0.058	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.894	-0.936	10.592	0.258	0.258	0.000	0.000	0.000	0.000
19	A	20	GLN	0	-0.076	-0.038	12.586	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.006	0.007	14.193	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.862	0.935	15.107	0.060	0.060	0.000	0.000	0.000	0.000
22	A	23	ILE	0	0.043	0.018	11.630	0.003	0.003	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.016	0.015	15.335	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	25	PHE	0	0.005	-0.024	9.400	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.050	0.008	14.499	0.017	0.017	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.037	0.009	15.982	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.920	-0.955	16.187	-0.290	-0.290	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.056	-0.032	12.855	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.072	-0.061	12.703	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.810	-0.852	8.014	-1.379	-1.379	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.811	-0.922	7.123	-1.523	-1.523	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.014	0.002	3.313	-0.417	-0.235	0.036	-0.080	-0.138	0.000
33	A	34	PRO	0	-0.050	-0.022	6.297	0.299	0.299	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.030	-0.031	8.994	0.161	0.161	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.719	0.838	3.165	3.138	3.748	0.057	-0.248	-0.419	0.002
36	A	37	LEU	0	-0.031	-0.004	5.297	0.220	0.220	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.877	-0.924	6.330	0.350	0.350	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.066	-0.060	8.800	0.006	0.006	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.014	0.021	11.955	0.018	0.018	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.092	-0.055	14.861	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.059	0.060	11.061	0.016	0.016	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.922	0.964	14.256	0.167	0.167	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.030	0.014	14.548	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	45	HIS	0	0.002	0.024	16.607	0.016	0.016	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.000	0.005	17.798	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.016	-0.002	19.862	0.015	0.015	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.017	-0.022	19.338	0.020	0.020	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.039	0.005	20.218	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.047	0.021	18.729	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.002	0.001	15.883	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	52	TRP	0	0.039	0.027	16.005	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.020	-0.002	18.057	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.069	-0.045	12.452	0.008	0.008	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.035	0.012	11.366	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.005	0.009	14.279	0.016	0.016	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.871	0.955	13.888	0.343	0.343	0.000	0.000	0.000	0.000
57	A	58	GLN	0	-0.012	-0.012	11.366	0.042	0.042	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.002	0.014	12.981	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.010	0.001	15.277	0.035	0.035	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.884	-0.955	19.018	-0.146	-0.146	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.008	0.014	16.656	0.022	0.022	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.023	-0.007	16.194	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.754	0.832	18.155	0.151	0.151	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.001	-0.016	20.702	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.006	0.002	22.981	0.014	0.014	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.019	0.013	25.204	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.001	-0.004	26.807	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.011	0.030	23.869	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.002	-0.022	25.724	0.014	0.014	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.045	-0.006	26.282	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.855	-0.918	26.639	-0.102	-0.102	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.839	-0.900	23.023	-0.137	-0.137	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.058	-0.036	21.837	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.000	0.019	22.807	0.003	0.003	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.976	-0.986	22.527	-0.077	-0.077	0.000	0.000	0.000	0.000
76	A	77	CYS	0	-0.014	0.013	19.297	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.874	-0.910	18.846	-0.063	-0.063	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.007	-0.029	15.514	0.012	0.012	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.028	0.000	17.322	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.015	0.004	11.009	0.014	0.014	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.033	-0.042	14.651	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.008	-0.035	8.313	0.071	0.071	0.000	0.000	0.000	0.000
83	A	84	TRP	0	-0.006	-0.024	15.273	0.021	0.021	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.032	0.026	18.129	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.884	0.933	18.021	0.216	0.216	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.001	0.011	22.589	0.024	0.024	0.000	0.000	0.000	0.000
87	A	88	LYS	1	1.011	0.999	25.398	0.064	0.064	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.019	-0.007	27.129	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.883	-0.933	22.537	-0.165	-0.165	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.035	0.012	23.259	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.031	-0.031	24.365	0.005	0.005	0.000	0.000	0.000	0.000
92	A	93	PHE	0	0.016	0.020	26.881	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	GLN	0	0.029	0.015	21.397	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.013	0.011	21.202	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	MET	0	-0.017	0.004	24.566	0.008	0.008	0.000	0.000	0.000	0.000
96	A	97	ASN	0	0.001	0.011	26.134	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.028	-0.001	20.732	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.007	-0.002	23.193	0.005	0.005	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.115	-0.054	26.082	0.009	0.009	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.037	-0.020	26.582	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.020	0.010	21.590	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	PRO	0	0.036	0.018	24.844	0.007	0.007	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.036	0.032	26.557	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.088	-0.047	26.672	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.006	-0.014	21.030	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.867	-0.927	19.037	-0.041	-0.041	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.040	-0.031	19.334	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.039	0.012	14.871	0.010	0.010	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.027	-0.011	16.817	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.009	0.011	11.913	0.030	0.030	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.047	0.014	15.105	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.833	-0.908	16.498	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	114	ASN	0	0.003	-0.004	18.475	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.841	0.905	21.563	0.062	0.062	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.035	-0.013	20.534	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.040	0.021	22.580	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.046	0.036	18.622	0.006	0.006	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.955	0.974	21.874	0.048	0.048	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.078	-0.037	24.540	0.008	0.008	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.013	0.011	22.585	0.003	0.003	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.905	-0.947	24.647	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.019	-0.016	26.562	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.093	-0.030	26.629	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.045	0.015	23.434	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.023	0.019	27.680	0.003	0.003	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.899	-0.943	30.216	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.043	-0.025	28.505	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.046	0.021	24.940	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.017	0.003	25.774	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.007	0.000	21.885	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	ASN	0	0.017	0.014	23.056	0.005	0.005	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.871	0.929	20.153	0.025	0.025	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.038	0.023	16.472	0.010	0.010	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.966	-0.976	18.212	0.025	0.025	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.008	-0.005	15.032	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.028	-0.014	14.681	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.954	0.958	16.561	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.875	0.926	18.241	0.040	0.040	0.000	0.000	0.000	0.000
139	A	140	CYS	0	-0.003	0.012	14.871	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	141	GLY	0	-0.007	0.002	17.012	0.022	0.022	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.042	0.018	13.569	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.035	-0.016	16.603	0.023	0.023	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.067	0.035	18.163	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.064	0.036	19.850	0.010	0.010	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.923	0.986	22.100	0.025	0.025	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.008	-0.010	24.479	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.919	-0.959	26.339	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.809	0.892	30.006	0.044	0.044	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.031	-0.016	29.501	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	PRO	0	-0.025	0.008	29.235	0.005	0.005	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.003	-0.009	32.219	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	PHE	0	-0.025	-0.015	30.183	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.832	-0.928	33.148	-0.057	-0.057	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.008	-0.001	32.245	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.874	-0.940	33.724	-0.061	-0.061	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.853	0.925	36.815	0.052	0.052	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.069	-0.043	31.708	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	TRP	0	-0.034	0.009	35.022	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.016	0.003	36.901	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.920	-0.991	38.583	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	162	TYR	0	-0.096	-0.060	38.912	0.004	0.004	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.010	0.012	43.722	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.016	-0.004	42.763	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.859	-0.923	46.054	-0.038	-0.038	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.004	0.010	48.698	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.044	-0.013	44.545	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	THR	0	0.004	0.003	44.148	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.014	0.003	38.949	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.939	0.979	39.204	0.054	0.054	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.045	-0.061	34.485	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.052	0.033	31.509	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	PRO	0	-0.031	-0.013	29.047	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.045	0.021	26.628	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.038	-0.025	27.419	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	176	PHE	0	0.028	0.012	25.042	0.007	0.007	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.018	-0.015	30.101	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.762	0.888	27.435	0.117	0.117	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.779	-0.871	32.788	-0.076	-0.076	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.054	0.039	35.437	0.004	0.004	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.038	-0.007	38.389	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.784	-0.852	37.257	-0.060	-0.060	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.048	0.000	39.292	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.000	0.010	37.911	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.011	-0.048	37.899	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	GLN	0	-0.001	-0.003	39.944	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.020	0.005	41.508	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.037	0.032	39.231	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.012	0.008	42.185	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.088	-0.043	44.704	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.054	-0.046	44.712	0.002	0.002	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.043	-0.010	43.258	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	THR	0	0.022	0.012	47.542	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.014	0.014	50.740	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	HIS	0	-0.033	-0.023	52.653	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.012	-0.008	47.630	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.837	0.897	50.080	0.031	0.031	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.037	0.006	47.177	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.797	0.906	42.581	0.048	0.048	0.000	0.000	0.000	0.000
199	A	200	VAL	0	0.018	-0.001	40.396	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.005	-0.003	34.107	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.862	-0.928	35.520	-0.072	-0.072	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.022	-0.021	30.177	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	204	GLY	0	-0.060	-0.011	30.245	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	205	CYS	0	-0.047	-0.034	31.303	0.002	0.002	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.046	0.036	31.360	0.005	0.005	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.004	-0.010	32.575	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.055	0.028	35.387	0.004	0.004	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.010	-0.002	37.618	0.004	0.004	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.010	0.007	37.732	0.004	0.004	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.033	0.002	38.764	0.004	0.004	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.006	0.017	41.260	0.003	0.003	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.001	0.010	43.447	0.003	0.003	0.000	0.000	0.000	0.000
213	A	214	PHE	0	-0.041	-0.029	42.793	0.003	0.003	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.025	-0.004	45.254	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.837	0.914	47.100	0.041	0.041	0.000	0.000	0.000	0.000
216	A	217	HIS	0	0.029	0.044	48.259	0.003	0.003	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.033	-0.017	48.562	0.002	0.002	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.047	0.026	49.099	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.897	0.947	50.384	0.032	0.032	0.000	0.000	0.000	0.000
220	A	221	ILE	0	-0.040	0.008	44.438	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.916	0.952	45.145	0.041	0.041	0.000	0.000	0.000	0.000
222	A	223	LEU	0	0.065	0.021	41.042	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	THR	0	0.013	0.023	35.813	0.002	0.002	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.012	0.002	35.075	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	CYS	0	-0.011	-0.003	30.414	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.669	-0.831	27.556	-0.121	-0.121	0.000	0.000	0.000	0.000
227	A	228	VAL	0	0.021	0.022	22.905	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.026	0.008	24.335	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.068	0.030	25.504	0.011	0.011	0.000	0.000	0.000	0.000
230	A	231	PRO	0	0.013	-0.004	26.237	0.010	0.010	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.004	0.024	28.846	0.009	0.009	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.028	-0.014	29.287	0.008	0.008	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.903	-0.969	31.420	-0.080	-0.080	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.004	-0.003	33.195	0.007	0.007	0.000	0.000	0.000	0.000
235	A	236	SER	0	0.000	-0.005	34.119	0.007	0.007	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.890	0.963	33.148	0.088	0.088	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.024	0.018	37.764	0.005	0.005	0.000	0.000	0.000	0.000
238	A	239	THR	0	0.036	0.019	38.375	0.006	0.006	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.012	-0.004	39.348	0.003	0.003	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.008	0.017	42.167	0.003	0.003	0.000	0.000	0.000	0.000
241	A	242	ALA	0	-0.079	-0.037	43.499	0.003	0.003	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.087	-0.063	43.912	0.004	0.004	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.026	-0.008	46.923	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.067	-0.029	44.470	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.942	-0.965	44.594	-0.046	-0.046	0.000	0.000	0.000	0.000
246	A	247	GLY	0	-0.008	-0.029	41.513	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.977	-0.974	36.876	-0.069	-0.069	0.000	0.000	0.000	0.000
248	A	249	VAL	0	0.018	0.001	33.634	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	PHE	0	-0.062	-0.040	30.773	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.052	0.030	26.610	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	252	SER	0	-0.006	-0.038	26.830	0.004	0.004	0.000	0.000	0.000	0.000
252	A	253	ASN	0	0.024	0.021	20.717	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	VAL	0	0.024	0.009	24.308	0.007	0.007	0.000	0.000	0.000	0.000
254	A	255	PHE	0	-0.006	-0.018	27.015	0.006	0.006	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.102	-0.055	24.939	0.005	0.005	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.813	-0.881	26.246	-0.125	-0.125	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.018	0.011	29.546	0.008	0.008	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.918	0.951	31.743	0.083	0.083	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.019	0.013	35.264	0.003	0.003	0.000	0.000	0.000	0.000
260	A	261	ARG	1	0.915	0.964	37.538	0.044	0.044	0.000	0.000	0.000	0.000
261	A	262	PHE	0	-0.003	-0.001	36.963	0.002	0.002	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.786	-0.884	41.265	-0.041	-0.041	0.000	0.000	0.000	0.000
263	A	264	MET	0	-0.056	-0.024	42.152	0.001	0.001	0.000	0.000	0.000	0.000
264	A	265	ILE	0	0.013	0.036	35.143	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	266	ILE	0	0.014	0.010	37.709	0.002	0.002	0.000	0.000	0.000	0.000
266	A	267	SER	0	0.009	-0.017	31.772	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	268	ASN	0	-0.004	0.001	33.820	0.004	0.004	0.000	0.000	0.000	0.000
268	A	269	PRO	0	-0.025	-0.004	29.306	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	270	PRO	0	0.035	0.015	26.437	0.005	0.005	0.000	0.000	0.000	0.000
270	A	271	PHE	0	-0.097	-0.040	27.784	0.004	0.004	0.000	0.000	0.000	0.000
271	A	272	HIS	0	0.059	0.034	23.529	0.001	0.001	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.815	-0.876	20.752	-0.148	-0.148	0.000	0.000	0.000	0.000
273	A	274	GLY	0	-0.036	-0.020	21.718	0.013	0.013	0.000	0.000	0.000	0.000
274	A	275	MET	0	-0.024	-0.011	22.335	0.006	0.006	0.000	0.000	0.000	0.000
275	A	276	GLN	0	-0.021	-0.025	18.687	0.015	0.015	0.000	0.000	0.000	0.000
276	A	277	THR	0	0.025	-0.009	18.398	0.002	0.002	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.017	-0.047	20.760	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.021	-0.002	23.899	0.004	0.004	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.798	-0.886	19.446	-0.146	-0.146	0.000	0.000	0.000	0.000
280	A	281	ALA	0	-0.024	-0.018	23.026	0.001	0.001	0.000	0.000	0.000	0.000
281	A	282	ALA	0	-0.001	-0.001	24.664	0.005	0.005	0.000	0.000	0.000	0.000
282	A	283	GLN	0	0.007	-0.008	24.806	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	284	THR	0	-0.014	-0.001	23.860	0.003	0.003	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.025	-0.003	26.463	0.004	0.004	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.027	0.001	29.398	0.005	0.005	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.867	0.912	26.201	0.079	0.079	0.000	0.000	0.000	0.000
287	A	288	GLY	0	-0.025	-0.014	30.120	0.002	0.002	0.000	0.000	0.000	0.000
288	A	289	ALA	0	0.034	0.015	30.862	0.003	0.003	0.000	0.000	0.000	0.000
289	A	290	VAL	0	0.034	0.032	34.224	0.003	0.003	0.000	0.000	0.000	0.000
290	A	291	ARG	1	0.892	0.960	29.330	0.084	0.084	0.000	0.000	0.000	0.000
291	A	292	HIS	1	0.772	0.877	31.946	0.076	0.076	0.000	0.000	0.000	0.000
292	A	293	LEU	0	0.063	0.044	36.924	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	ASN	0	-0.093	-0.067	40.112	0.001	0.001	0.000	0.000	0.000	0.000
294	A	295	SER	0	-0.002	-0.002	43.610	0.000	0.000	0.000	0.000	0.000	0.000
295	A	296	GLY	0	-0.006	-0.009	45.696	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.004	0.014	43.423	0.000	0.000	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-0.783	-0.899	42.603	-0.039	-0.039	0.000	0.000	0.000	0.000
298	A	299	LEU	0	-0.009	0.011	34.818	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	300	ARG	1	0.796	0.871	38.793	0.045	0.045	0.000	0.000	0.000	0.000
300	A	301	ILE	0	0.013	0.012	33.385	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	302	VAL	0	-0.039	0.012	36.416	0.004	0.004	0.000	0.000	0.000	0.000
302	A	303	ALA	0	0.037	0.004	33.042	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	304	ASN	0	-0.002	0.001	32.426	0.002	0.002	0.000	0.000	0.000	0.000
304	A	305	ALA	0	-0.011	-0.027	34.133	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	306	PHE	0	-0.055	-0.023	28.817	0.002	0.002	0.000	0.000	0.000	0.000
306	A	307	LEU	0	-0.005	0.010	28.033	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	PRO	0	0.048	0.016	27.635	0.004	0.004	0.000	0.000	0.000	0.000
308	A	309	TYR	0	0.009	0.000	29.468	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	310	PRO	0	0.028	0.012	32.877	0.001	0.001	0.000	0.000	0.000	0.000
310	A	311	ASP	-1	-0.837	-0.907	32.788	-0.041	-0.041	0.000	0.000	0.000	0.000
311	A	312	VAL	0	-0.036	-0.011	29.572	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	LEU	0	-0.029	-0.029	32.468	0.000	0.000	0.000	0.000	0.000	0.000
313	A	314	ASP	-1	-0.815	-0.893	35.740	-0.037	-0.037	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.928	-0.923	30.864	-0.054	-0.054	0.000	0.000	0.000	0.000
315	A	316	THR	0	-0.098	-0.053	33.272	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	317	PHE	0	-0.052	-0.051	35.467	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	GLY	0	-0.028	0.004	38.715	0.003	0.003	0.000	0.000	0.000	0.000
318	A	319	PHE	0	-0.060	-0.035	40.711	0.002	0.002	0.000	0.000	0.000	0.000
319	A	320	HIS	0	-0.077	-0.051	39.424	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	321	GLU	-1	-0.869	-0.924	41.819	-0.032	-0.032	0.000	0.000	0.000	0.000
321	A	322	VAL	0	-0.022	-0.009	41.343	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	323	ILE	0	-0.008	-0.013	43.469	0.002	0.002	0.000	0.000	0.000	0.000
323	A	324	ALA	0	0.022	0.018	44.315	0.001	0.001	0.000	0.000	0.000	0.000
324	A	325	GLN	0	0.005	-0.015	42.858	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	326	THR	0	0.036	0.029	42.015	0.001	0.001	0.000	0.000	0.000	0.000
326	A	327	GLY	0	0.005	0.003	42.956	0.000	0.000	0.000	0.000	0.000	0.000
327	A	328	ARG	1	0.903	0.959	32.899	0.052	0.052	0.000	0.000	0.000	0.000
328	A	329	PHE	0	-0.008	-0.011	35.194	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.962	0.985	38.337	0.043	0.043	0.000	0.000	0.000	0.000
330	A	331	VAL	0	0.037	0.020	38.705	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	332	TYR	0	-0.007	-0.017	35.803	0.004	0.004	0.000	0.000	0.000	0.000
332	A	333	ARG	1	0.808	0.884	39.791	0.034	0.034	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.071	0.042	39.110	0.002	0.002	0.000	0.000	0.000	0.000
334	A	335	ILE	0	-0.025	-0.006	41.169	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	336	MET	0	-0.014	-0.009	40.264	0.001	0.001	0.000	0.000	0.000	0.000
336	A	337	NME	0	0.023	0.024	42.813	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:2:ACE )