FMO DATABASE

FMODB ID: 8289Y

Calculation Name: 3PF0-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PF0

Chain ID: A

ChEMBL ID:

UniProt ID: Q4FQQ8

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	319
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4390553.152809
FMO2-HF: Nuclear repulsion	4271171.169662
FMO2-HF: Total energy	-119381.983147
FMO2-MP2: Total energy	-119730.221756

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:65:ACE )

Summations of interaction energy for fragment #1(A:65: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.
-0.226	1.429	-0.002	-0.723	-0.931	-0.002

Interaction energy analysis for fragmet #1(A:65:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.011

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	67	VAL	0	-0.022	-0.009	3.611	0.331	1.815	-0.002	-0.703	-0.779	-0.002
4	A	68	ALA	0	0.015	0.022	5.668	0.046	0.046	0.000	0.000	0.000	0.000
5	A	69	VAL	0	-0.035	-0.012	8.598	0.136	0.136	0.000	0.000	0.000	0.000
6	A	70	ASP	-1	-0.942	-0.965	10.796	-0.168	-0.168	0.000	0.000	0.000	0.000
7	A	71	ILE	0	-0.012	-0.007	14.343	0.034	0.034	0.000	0.000	0.000	0.000
8	A	72	SER	0	-0.003	0.004	17.085	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	73	ALA	0	0.100	0.034	20.704	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	74	GLU	-1	-0.915	-0.950	23.497	-0.058	-0.058	0.000	0.000	0.000	0.000
11	A	75	THR	0	-0.002	-0.002	19.336	0.008	0.008	0.000	0.000	0.000	0.000
12	A	76	GLU	-1	-0.865	-0.939	19.519	-0.169	-0.169	0.000	0.000	0.000	0.000
13	A	77	LYS	1	0.952	0.989	21.922	0.062	0.062	0.000	0.000	0.000	0.000
14	A	78	THR	0	-0.028	-0.013	24.776	0.006	0.006	0.000	0.000	0.000	0.000
15	A	79	TYR	0	0.030	0.017	20.284	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	80	LEU	0	0.012	0.000	22.801	0.004	0.004	0.000	0.000	0.000	0.000
17	A	81	THR	0	-0.046	-0.038	25.216	0.006	0.006	0.000	0.000	0.000	0.000
18	A	82	HIS	1	0.798	0.875	24.112	0.062	0.062	0.000	0.000	0.000	0.000
19	A	83	VAL	0	0.004	0.018	23.249	0.005	0.005	0.000	0.000	0.000	0.000
20	A	84	ALA	0	0.001	-0.003	26.521	0.003	0.003	0.000	0.000	0.000	0.000
21	A	85	ASN	0	-0.017	-0.023	29.935	0.003	0.003	0.000	0.000	0.000	0.000
22	A	86	ASP	-1	-0.845	-0.900	28.598	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	87	MET	0	-0.131	-0.066	23.317	0.000	0.000	0.000	0.000	0.000	0.000
24	A	88	VAL	0	0.011	0.006	28.255	0.002	0.002	0.000	0.000	0.000	0.000
25	A	89	ILE	0	-0.004	0.001	30.715	0.003	0.003	0.000	0.000	0.000	0.000
26	A	90	PRO	0	-0.022	-0.009	32.151	0.003	0.003	0.000	0.000	0.000	0.000
27	A	91	ALA	0	0.033	0.031	31.666	0.003	0.003	0.000	0.000	0.000	0.000
28	A	92	TYR	0	0.015	-0.007	32.926	0.001	0.001	0.000	0.000	0.000	0.000
29	A	93	ALA	0	0.012	0.014	36.336	0.002	0.002	0.000	0.000	0.000	0.000
30	A	94	ASP	-1	-0.915	-0.957	36.621	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	95	ALA	0	0.041	0.014	37.230	0.002	0.002	0.000	0.000	0.000	0.000
32	A	96	ALA	0	-0.006	-0.009	39.084	0.002	0.002	0.000	0.000	0.000	0.000
33	A	97	LYS	1	0.951	0.985	41.211	0.025	0.025	0.000	0.000	0.000	0.000
34	A	98	GLN	0	-0.012	-0.013	40.462	0.003	0.003	0.000	0.000	0.000	0.000
35	A	99	SER	0	0.026	0.018	43.272	0.001	0.001	0.000	0.000	0.000	0.000
36	A	100	ASP	-1	-0.883	-0.945	45.031	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	101	LEU	0	-0.060	-0.021	46.200	0.002	0.002	0.000	0.000	0.000	0.000
38	A	102	LEU	0	0.019	0.004	46.168	0.001	0.001	0.000	0.000	0.000	0.000
39	A	103	HIS	0	-0.019	0.001	48.561	0.001	0.001	0.000	0.000	0.000	0.000
40	A	104	ASP	-1	-0.878	-0.925	51.087	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	105	LEU	0	-0.003	-0.008	49.826	0.001	0.001	0.000	0.000	0.000	0.000
42	A	106	ALA	0	0.039	0.021	52.759	0.001	0.001	0.000	0.000	0.000	0.000
43	A	107	GLN	0	-0.020	-0.024	54.472	0.000	0.000	0.000	0.000	0.000	0.000
44	A	108	LYS	1	0.774	0.871	55.708	0.015	0.015	0.000	0.000	0.000	0.000
45	A	109	HIS	0	0.042	0.005	54.749	0.001	0.001	0.000	0.000	0.000	0.000
46	A	211	CYS	0	-0.035	-0.023	55.990	0.000	0.000	0.000	0.000	0.000	0.000
47	A	111	GLN	0	-0.073	-0.028	59.933	0.000	0.000	0.000	0.000	0.000	0.000
48	A	112	LYS	1	0.854	0.926	62.421	0.011	0.011	0.000	0.000	0.000	0.000
49	A	113	ALA	0	0.061	0.058	62.295	0.000	0.000	0.000	0.000	0.000	0.000
50	A	114	PRO	0	-0.069	-0.045	62.411	0.000	0.000	0.000	0.000	0.000	0.000
51	A	115	VAL	0	0.004	0.006	56.840	0.000	0.000	0.000	0.000	0.000	0.000
52	A	116	SER	0	0.017	-0.001	57.935	0.000	0.000	0.000	0.000	0.000	0.000
53	A	117	GLY	0	0.031	0.015	57.900	0.000	0.000	0.000	0.000	0.000	0.000
54	A	118	ASP	-1	-0.889	-0.949	55.538	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	119	GLU	-1	-0.954	-0.973	54.597	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	120	LEU	0	-0.025	-0.011	53.275	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	121	GLN	0	-0.026	-0.014	48.669	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	122	ALA	0	0.029	0.021	49.912	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	123	LEU	0	-0.039	-0.019	49.386	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	124	ARG	1	0.867	0.945	47.922	0.015	0.015	0.000	0.000	0.000	0.000
61	A	125	ASP	-1	-0.875	-0.938	45.599	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	126	GLN	0	-0.053	-0.034	44.137	0.000	0.000	0.000	0.000	0.000	0.000
63	A	127	TRP	0	-0.038	-0.028	41.221	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	128	LEU	0	0.015	0.017	39.002	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	129	VAL	0	0.003	0.011	39.766	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	130	LEU	0	-0.013	-0.012	39.238	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	131	ALA	0	-0.018	-0.010	38.881	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	132	GLN	0	-0.054	-0.037	35.553	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	133	ALA	0	0.028	0.022	34.442	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	134	TRP	0	-0.018	-0.030	34.766	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	135	ALA	0	-0.015	0.001	32.474	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	136	SER	0	-0.012	-0.015	30.183	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	137	ALA	0	0.011	-0.006	29.849	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	138	GLU	-1	-0.835	-0.913	30.611	-0.065	-0.065	0.000	0.000	0.000	0.000
75	A	139	MET	0	-0.071	-0.023	25.775	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	140	VAL	0	-0.041	0.009	26.035	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	141	ASN	0	0.021	0.009	26.165	0.005	0.005	0.000	0.000	0.000	0.000
78	A	142	PHE	0	0.008	-0.002	26.155	0.000	0.000	0.000	0.000	0.000	0.000
79	A	143	GLY	0	0.035	0.008	30.604	0.004	0.004	0.000	0.000	0.000	0.000
80	A	144	PRO	0	-0.020	-0.008	33.372	0.002	0.002	0.000	0.000	0.000	0.000
81	A	145	ALA	0	0.058	0.038	34.187	0.003	0.003	0.000	0.000	0.000	0.000
82	A	146	THR	0	-0.050	-0.030	32.884	0.001	0.001	0.000	0.000	0.000	0.000
83	A	147	ALA	0	0.001	0.005	36.158	0.001	0.001	0.000	0.000	0.000	0.000
84	A	148	SER	0	-0.033	-0.031	39.153	0.002	0.002	0.000	0.000	0.000	0.000
85	A	149	MET	0	0.000	0.010	39.109	0.002	0.002	0.000	0.000	0.000	0.000
86	A	150	SER	0	0.053	0.026	39.988	0.003	0.003	0.000	0.000	0.000	0.000
87	A	151	ASN	0	0.079	0.024	34.585	0.004	0.004	0.000	0.000	0.000	0.000
88	A	152	LEU	0	-0.011	0.011	37.346	0.001	0.001	0.000	0.000	0.000	0.000
89	A	153	TYR	0	-0.046	-0.024	39.978	0.002	0.002	0.000	0.000	0.000	0.000
90	A	154	ILE	0	-0.022	0.002	38.763	0.002	0.002	0.000	0.000	0.000	0.000
91	A	155	ASN	0	-0.038	-0.039	35.835	0.005	0.005	0.000	0.000	0.000	0.000
92	A	156	TYR	0	0.006	0.018	38.163	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	157	TYR	0	-0.016	-0.021	33.120	0.001	0.001	0.000	0.000	0.000	0.000
94	A	158	PRO	0	-0.011	-0.018	33.936	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	159	ASP	-1	-0.774	-0.889	36.691	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	160	GLU	-1	-0.947	-0.998	36.092	-0.053	-0.053	0.000	0.000	0.000	0.000
97	A	161	ARG	1	0.858	0.929	40.223	0.042	0.042	0.000	0.000	0.000	0.000
98	A	162	GLY	0	0.004	0.025	43.343	0.002	0.002	0.000	0.000	0.000	0.000
99	A	163	LEU	0	-0.055	-0.050	44.527	0.002	0.002	0.000	0.000	0.000	0.000
100	A	164	VAL	0	0.009	0.012	43.607	0.001	0.001	0.000	0.000	0.000	0.000
101	A	165	HIS	0	-0.047	-0.019	46.814	0.002	0.002	0.000	0.000	0.000	0.000
102	A	166	GLY	0	-0.004	-0.006	49.170	0.001	0.001	0.000	0.000	0.000	0.000
103	A	167	GLY	0	0.048	0.024	50.708	0.001	0.001	0.000	0.000	0.000	0.000
104	A	168	VAL	0	0.013	0.009	49.145	0.001	0.001	0.000	0.000	0.000	0.000
105	A	169	ALA	0	0.029	0.014	52.178	0.001	0.001	0.000	0.000	0.000	0.000
106	A	170	ASP	-1	-0.927	-0.959	55.283	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	171	LEU	0	-0.023	-0.012	52.852	0.001	0.001	0.000	0.000	0.000	0.000
108	A	172	ILE	0	-0.001	-0.006	54.171	0.001	0.001	0.000	0.000	0.000	0.000
109	A	173	THR	0	-0.073	-0.030	57.877	0.001	0.001	0.000	0.000	0.000	0.000
110	A	174	ALA	0	-0.053	-0.023	59.413	0.001	0.001	0.000	0.000	0.000	0.000
111	A	175	ASN	0	-0.101	-0.044	58.466	0.001	0.001	0.000	0.000	0.000	0.000
112	A	176	PRO	0	0.036	0.015	59.861	0.000	0.000	0.000	0.000	0.000	0.000
113	A	177	ALA	0	-0.050	-0.032	61.899	0.000	0.000	0.000	0.000	0.000	0.000
114	A	178	LEU	0	-0.006	0.010	54.557	0.000	0.000	0.000	0.000	0.000	0.000
115	A	179	THR	0	0.020	0.011	57.509	0.000	0.000	0.000	0.000	0.000	0.000
116	A	180	ALA	0	0.060	0.013	52.439	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	181	GLU	-1	-0.952	-0.987	52.744	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	182	GLN	0	-0.009	-0.010	54.281	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	183	LEU	0	0.053	0.037	50.666	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	184	ALA	0	-0.051	-0.006	49.957	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	185	ASN	0	-0.076	-0.036	50.539	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	186	GLU	-1	-0.916	-0.942	51.980	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	187	SER	0	-0.011	-0.022	48.099	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	188	ALA	0	0.008	0.000	43.627	0.001	0.001	0.000	0.000	0.000	0.000
125	A	189	VAL	0	-0.011	-0.005	44.417	0.000	0.000	0.000	0.000	0.000	0.000
126	A	190	VAL	0	0.027	0.033	45.951	0.001	0.001	0.000	0.000	0.000	0.000
127	A	191	GLN	0	-0.059	-0.023	46.249	0.002	0.002	0.000	0.000	0.000	0.000
128	A	192	GLY	0	0.056	0.036	43.746	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	193	ILE	0	-0.015	-0.016	39.063	0.002	0.002	0.000	0.000	0.000	0.000
130	A	194	PRO	0	0.018	0.013	41.060	0.002	0.002	0.000	0.000	0.000	0.000
131	A	195	GLY	0	0.047	0.027	43.440	0.002	0.002	0.000	0.000	0.000	0.000
132	A	196	LEU	0	-0.031	-0.031	45.768	0.002	0.002	0.000	0.000	0.000	0.000
133	A	197	GLU	-1	-0.863	-0.920	42.696	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	198	GLU	-1	-0.871	-0.944	46.192	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	199	ALA	0	0.005	-0.006	48.560	0.001	0.001	0.000	0.000	0.000	0.000
136	A	200	LEU	0	-0.058	-0.030	48.088	0.001	0.001	0.000	0.000	0.000	0.000
137	A	201	TYR	0	-0.019	-0.019	45.926	0.002	0.002	0.000	0.000	0.000	0.000
138	A	202	ALA	0	0.020	0.045	50.374	0.001	0.001	0.000	0.000	0.000	0.000
139	A	203	ASN	0	-0.065	-0.042	53.027	0.000	0.000	0.000	0.000	0.000	0.000
140	A	204	ASP	-1	-0.963	-0.975	54.672	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	205	SER	0	-0.025	-0.041	56.526	0.001	0.001	0.000	0.000	0.000	0.000
142	A	206	LEU	0	0.008	0.025	54.298	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	207	ASP	-1	-0.841	-0.924	58.410	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	208	ALA	0	0.003	-0.024	60.380	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	209	GLY	0	0.014	0.021	60.923	0.000	0.000	0.000	0.000	0.000	0.000
146	A	210	GLN	0	0.069	0.021	56.417	0.000	0.000	0.000	0.000	0.000	0.000
147	A	212	ALA	0	0.018	0.017	56.598	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	213	TYR	0	-0.010	-0.031	49.743	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	214	VAL	0	0.047	0.025	51.137	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	215	MET	0	-0.014	0.034	51.636	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	216	SER	0	0.019	0.005	52.533	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	217	ALA	0	0.026	0.003	48.787	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	218	SER	0	-0.012	-0.031	47.663	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	219	SER	0	0.003	0.000	47.944	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	220	ALA	0	0.000	-0.005	49.024	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	221	LEU	0	-0.035	-0.009	42.171	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	222	GLY	0	0.064	0.017	44.290	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	223	THR	0	-0.058	-0.032	45.157	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	224	ARG	1	0.949	0.984	42.752	0.037	0.037	0.000	0.000	0.000	0.000
160	A	225	LEU	0	-0.014	-0.005	39.070	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	226	LYS	1	0.932	0.969	40.634	0.027	0.027	0.000	0.000	0.000	0.000
162	A	227	ASP	-1	-0.926	-0.945	42.565	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	228	ILE	0	-0.082	-0.039	36.645	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	229	GLU	-1	-0.885	-0.951	37.887	-0.038	-0.038	0.000	0.000	0.000	0.000
165	A	230	LYS	1	0.934	0.980	38.752	0.037	0.037	0.000	0.000	0.000	0.000
166	A	231	ASN	0	-0.031	-0.024	38.460	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	232	TRP	0	0.075	0.021	29.537	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	233	GLN	0	-0.022	-0.011	35.664	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	234	GLN	0	-0.095	-0.028	37.926	0.003	0.003	0.000	0.000	0.000	0.000
170	A	235	ASN	0	-0.066	-0.056	36.644	0.001	0.001	0.000	0.000	0.000	0.000
171	A	236	ALA	0	0.077	0.041	32.215	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	237	ILE	0	0.007	-0.002	31.429	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	238	LYS	1	0.966	0.982	31.186	0.056	0.056	0.000	0.000	0.000	0.000
174	A	239	LEU	0	-0.055	-0.024	31.516	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	240	LEU	0	0.008	0.006	25.784	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	241	ALA	0	-0.023	-0.006	26.736	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	242	ILE	0	-0.021	-0.002	27.305	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	243	ASP	-1	-0.948	-0.987	28.261	-0.072	-0.072	0.000	0.000	0.000	0.000
179	A	244	LYS	1	0.933	0.973	28.451	0.087	0.087	0.000	0.000	0.000	0.000
180	A	245	THR	0	0.027	-0.003	23.688	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	246	ALA	0	-0.029	-0.010	23.564	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	247	GLU	-1	-0.986	-0.981	25.025	-0.092	-0.092	0.000	0.000	0.000	0.000
183	A	248	SER	0	-0.091	-0.049	23.294	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	249	ASP	-1	-0.678	-0.813	18.161	-0.240	-0.240	0.000	0.000	0.000	0.000
185	A	250	GLN	0	-0.064	-0.047	21.131	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	251	GLY	0	0.065	0.028	23.775	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	252	LEU	0	0.043	0.017	16.674	0.005	0.005	0.000	0.000	0.000	0.000
188	A	253	ASN	0	0.035	0.015	18.571	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	254	GLN	0	-0.007	0.002	20.004	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	255	TRP	0	0.018	0.000	20.512	0.008	0.008	0.000	0.000	0.000	0.000
191	A	256	PHE	0	0.075	0.016	17.248	0.004	0.004	0.000	0.000	0.000	0.000
192	A	257	ASN	0	-0.046	-0.034	18.649	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	258	SER	0	-0.030	-0.015	20.669	0.012	0.012	0.000	0.000	0.000	0.000
194	A	259	LEU	0	-0.012	-0.002	19.912	0.009	0.009	0.000	0.000	0.000	0.000
195	A	260	LEU	0	-0.019	-0.009	17.144	0.005	0.005	0.000	0.000	0.000	0.000
196	A	261	SER	0	0.027	0.005	20.207	0.012	0.012	0.000	0.000	0.000	0.000
197	A	262	LEU	0	-0.014	0.019	23.706	0.011	0.011	0.000	0.000	0.000	0.000
198	A	263	VAL	0	0.009	0.001	19.805	0.009	0.009	0.000	0.000	0.000	0.000
199	A	264	GLU	-1	-0.882	-0.965	19.852	-0.185	-0.185	0.000	0.000	0.000	0.000
200	A	265	THR	0	-0.071	-0.051	23.225	0.012	0.012	0.000	0.000	0.000	0.000
201	A	266	MET	0	0.000	0.031	25.277	0.010	0.010	0.000	0.000	0.000	0.000
202	A	267	LYS	1	0.943	0.973	20.547	0.123	0.123	0.000	0.000	0.000	0.000
203	A	268	SER	0	-0.014	0.000	25.422	0.006	0.006	0.000	0.000	0.000	0.000
204	A	269	ASN	0	-0.009	-0.020	27.695	0.005	0.005	0.000	0.000	0.000	0.000
205	A	270	ALA	0	0.004	0.015	30.009	0.005	0.005	0.000	0.000	0.000	0.000
206	A	271	ILE	0	-0.033	-0.015	28.014	0.005	0.005	0.000	0.000	0.000	0.000
207	A	272	GLU	-1	-0.908	-0.978	27.263	-0.070	-0.070	0.000	0.000	0.000	0.000
208	A	273	GLN	0	-0.031	-0.020	29.754	0.007	0.007	0.000	0.000	0.000	0.000
209	A	274	PRO	0	-0.002	0.020	32.752	0.004	0.004	0.000	0.000	0.000	0.000
210	A	275	LEU	0	-0.019	-0.002	31.844	0.004	0.004	0.000	0.000	0.000	0.000
211	A	276	GLY	0	-0.051	-0.027	34.415	0.003	0.003	0.000	0.000	0.000	0.000
212	A	277	LEU	0	-0.041	-0.007	28.929	0.002	0.002	0.000	0.000	0.000	0.000
213	A	278	SER	0	-0.008	0.011	29.009	0.003	0.003	0.000	0.000	0.000	0.000
214	A	279	GLY	0	-0.003	-0.018	30.815	0.001	0.001	0.000	0.000	0.000	0.000
215	A	280	LYS	1	0.887	0.955	34.492	0.036	0.036	0.000	0.000	0.000	0.000
216	A	281	ALA	0	0.046	0.024	36.407	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	282	LYS	1	0.846	0.930	33.844	0.061	0.061	0.000	0.000	0.000	0.000
218	A	283	GLY	0	0.038	0.016	36.094	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	284	HIS	0	0.021	0.013	37.646	0.003	0.003	0.000	0.000	0.000	0.000
220	A	285	LEU	0	0.035	0.036	33.907	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	286	PRO	0	-0.014	-0.008	33.275	0.001	0.001	0.000	0.000	0.000	0.000
222	A	287	ALA	0	0.026	0.001	36.516	0.002	0.002	0.000	0.000	0.000	0.000
223	A	288	ALA	0	-0.015	-0.004	39.793	0.002	0.002	0.000	0.000	0.000	0.000
224	A	289	THR	0	-0.007	0.000	41.074	0.001	0.001	0.000	0.000	0.000	0.000
225	A	290	ALA	0	-0.005	-0.011	42.539	0.002	0.002	0.000	0.000	0.000	0.000
226	A	291	GLY	0	0.008	0.024	41.656	0.002	0.002	0.000	0.000	0.000	0.000
227	A	292	GLN	0	-0.019	-0.014	39.639	0.001	0.001	0.000	0.000	0.000	0.000
228	A	293	SER	0	0.060	0.029	35.060	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	294	ARG	1	0.884	0.942	33.447	0.011	0.011	0.000	0.000	0.000	0.000
230	A	295	ALA	0	0.020	0.009	33.272	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	296	ILE	0	0.002	0.001	33.107	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	297	ILE	0	0.015	-0.013	28.391	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	298	ASN	0	0.014	0.006	28.957	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	299	ALA	0	0.001	0.018	29.526	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	300	LYS	1	0.882	0.948	27.609	0.063	0.063	0.000	0.000	0.000	0.000
236	A	301	LEU	0	0.009	-0.001	23.692	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	302	ALA	0	0.023	0.013	24.808	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	303	THR	0	-0.047	-0.020	26.341	0.002	0.002	0.000	0.000	0.000	0.000
239	A	304	LEU	0	0.005	0.004	20.242	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	305	ASN	0	0.040	0.009	21.510	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	306	LYS	1	0.930	0.986	22.006	0.045	0.045	0.000	0.000	0.000	0.000
242	A	307	ALA	0	-0.010	-0.005	21.611	0.001	0.001	0.000	0.000	0.000	0.000
243	A	308	MET	0	-0.041	-0.028	17.195	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	309	THR	0	-0.051	-0.030	17.576	0.006	0.006	0.000	0.000	0.000	0.000
245	A	310	ASP	-1	-0.790	-0.883	19.965	-0.049	-0.049	0.000	0.000	0.000	0.000
246	A	311	PRO	0	-0.002	-0.015	19.857	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	312	VAL	0	-0.031	-0.008	20.207	0.001	0.001	0.000	0.000	0.000	0.000
248	A	313	LEU	0	0.012	0.010	15.893	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	314	THR	0	-0.002	-0.011	15.505	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	315	ALA	0	-0.015	0.003	15.304	0.012	0.012	0.000	0.000	0.000	0.000
251	A	316	ILE	0	-0.033	-0.007	14.637	0.003	0.003	0.000	0.000	0.000	0.000
252	A	317	LEU	0	0.007	-0.009	10.944	-0.022	-0.022	0.000	0.000	0.000	0.000
253	A	318	GLY	0	-0.020	-0.001	10.889	0.016	0.016	0.000	0.000	0.000	0.000
254	A	319	SER	0	-0.012	-0.001	12.240	0.024	0.024	0.000	0.000	0.000	0.000
255	A	320	ASN	0	-0.062	-0.059	6.975	-0.047	-0.047	0.000	0.000	0.000	0.000
256	A	321	ASN	0	-0.069	-0.026	5.111	0.001	0.001	0.000	0.000	0.000	0.000
257	A	322	GLU	-1	-0.799	-0.882	4.481	0.242	0.413	0.000	-0.020	-0.152	0.000
258	A	323	ASN	0	-0.014	-0.017	7.443	-0.040	-0.040	0.000	0.000	0.000	0.000
259	A	324	THR	0	0.000	0.003	6.770	-0.070	-0.070	0.000	0.000	0.000	0.000
260	A	325	VAL	0	0.005	0.015	6.973	-0.029	-0.029	0.000	0.000	0.000	0.000
261	A	326	ALA	0	0.018	0.003	9.479	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	327	ASP	-1	-0.877	-0.931	12.663	0.143	0.143	0.000	0.000	0.000	0.000
263	A	328	THR	0	-0.055	-0.049	10.239	-0.038	-0.038	0.000	0.000	0.000	0.000
264	A	329	LEU	0	-0.004	-0.008	12.855	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	330	SER	0	-0.009	0.004	14.928	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	331	THR	0	-0.014	-0.005	16.488	0.003	0.003	0.000	0.000	0.000	0.000
267	A	332	ALA	0	0.037	0.024	16.117	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	333	LEU	0	-0.016	-0.006	18.107	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	334	ALA	0	-0.006	0.015	20.770	0.000	0.000	0.000	0.000	0.000	0.000
270	A	335	ASP	-1	-0.886	-0.947	19.967	0.030	0.030	0.000	0.000	0.000	0.000
271	A	336	THR	0	-0.036	-0.039	21.367	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	337	THR	0	-0.053	-0.037	23.990	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	338	ALA	0	-0.029	-0.010	26.106	0.001	0.001	0.000	0.000	0.000	0.000
274	A	339	LEU	0	0.001	0.019	25.876	0.000	0.000	0.000	0.000	0.000	0.000
275	A	340	LEU	0	-0.031	-0.027	28.148	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	341	ALA	0	-0.021	-0.012	30.035	0.000	0.000	0.000	0.000	0.000	0.000
277	A	342	GLN	0	-0.045	-0.012	30.238	0.002	0.002	0.000	0.000	0.000	0.000
278	A	343	MET	0	-0.032	0.006	31.268	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	344	PRO	0	0.003	-0.003	34.566	0.000	0.000	0.000	0.000	0.000	0.000
280	A	345	GLU	-1	-0.928	-0.969	36.712	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	346	ASP	-1	-0.828	-0.908	38.085	-0.026	-0.026	0.000	0.000	0.000	0.000
282	A	347	LEU	0	0.011	-0.022	31.858	0.001	0.001	0.000	0.000	0.000	0.000
283	A	348	ALA	0	0.012	0.011	35.791	0.000	0.000	0.000	0.000	0.000	0.000
284	A	349	THR	0	-0.102	-0.048	37.951	0.002	0.002	0.000	0.000	0.000	0.000
285	A	350	ALA	0	-0.011	0.003	34.954	0.002	0.002	0.000	0.000	0.000	0.000
286	A	351	ASP	-1	-0.912	-0.949	35.102	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	352	LYS	1	0.909	0.940	34.189	0.024	0.024	0.000	0.000	0.000	0.000
288	A	353	ALA	0	-0.009	-0.003	31.289	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	354	THR	0	0.097	0.036	29.820	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	355	GLN	0	-0.012	-0.014	29.633	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	356	GLN	0	-0.037	-0.010	25.704	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	357	GLU	-1	-0.864	-0.941	25.573	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	358	LEU	0	0.014	0.022	24.603	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	359	TYR	0	-0.012	-0.010	23.970	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	360	ASP	-1	-0.854	-0.934	21.834	-0.052	-0.052	0.000	0.000	0.000	0.000
296	A	361	HIS	0	-0.042	-0.030	20.224	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	362	LEU	0	-0.006	-0.005	19.791	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	363	THR	0	-0.021	-0.026	18.477	-0.024	-0.024	0.000	0.000	0.000	0.000
299	A	364	ASN	0	0.034	0.019	14.737	-0.043	-0.043	0.000	0.000	0.000	0.000
300	A	365	ILE	0	0.045	0.033	15.005	-0.026	-0.026	0.000	0.000	0.000	0.000
301	A	366	THR	0	-0.038	-0.027	15.731	-0.030	-0.030	0.000	0.000	0.000	0.000
302	A	367	ARG	1	0.879	0.947	9.643	0.097	0.097	0.000	0.000	0.000	0.000
303	A	368	LEU	0	0.011	0.025	10.446	-0.096	-0.096	0.000	0.000	0.000	0.000
304	A	369	ILE	0	0.039	0.021	11.264	-0.083	-0.083	0.000	0.000	0.000	0.000
305	A	370	LYS	1	0.896	0.948	12.731	0.187	0.187	0.000	0.000	0.000	0.000
306	A	371	SER	0	-0.089	-0.062	8.479	-0.066	-0.066	0.000	0.000	0.000	0.000
307	A	372	GLN	0	0.015	0.006	6.137	-0.279	-0.279	0.000	0.000	0.000	0.000
308	A	373	LEU	0	0.021	0.019	8.100	-0.086	-0.086	0.000	0.000	0.000	0.000
309	A	374	ILE	0	0.009	-0.003	10.848	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	375	PRO	0	-0.029	-0.012	7.568	0.033	0.033	0.000	0.000	0.000	0.000
311	A	376	THR	0	0.007	-0.003	6.866	-0.114	-0.114	0.000	0.000	0.000	0.000
312	A	377	LEU	0	-0.020	-0.012	8.393	0.125	0.125	0.000	0.000	0.000	0.000
313	A	378	GLY	0	0.020	0.028	11.018	0.065	0.065	0.000	0.000	0.000	0.000
314	A	379	ILE	0	-0.058	-0.001	12.503	0.065	0.065	0.000	0.000	0.000	0.000
315	A	380	ARG	1	0.813	0.871	13.952	0.218	0.218	0.000	0.000	0.000	0.000
316	A	381	VAL	0	-0.008	0.012	14.089	0.035	0.035	0.000	0.000	0.000	0.000
317	A	382	GLY	0	-0.006	-0.006	16.868	0.014	0.014	0.000	0.000	0.000	0.000
318	A	383	PHE	0	-0.058	-0.026	20.671	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	384	NME	0	0.015	0.009	23.394	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:65:ACE )