FMO DATABASE

FMODB ID: Q8Q2Y

Calculation Name: 3PS0-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PS0

Chain ID: A

ChEMBL ID:

UniProt ID: Q97Y91

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	304
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4088141.791682
FMO2-HF: Nuclear repulsion	3973265.127112
FMO2-HF: Total energy	-114876.66457
FMO2-MP2: Total energy	-115214.226373

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.
-0.756	0.818	0.015	-0.66	-0.927	-0.002

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 : 0.040 / q_NPA : 0.010

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	0	HIS	0	0.051	0.038	3.867	0.228	1.103	-0.011	-0.383	-0.481	0.000
4	A	1	MET	0	-0.073	-0.005	6.963	0.086	0.086	0.000	0.000	0.000	0.000
5	A	2	ILE	0	0.002	0.004	9.525	0.094	0.094	0.000	0.000	0.000	0.000
6	A	3	SER	0	-0.018	-0.017	12.418	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	4	GLY	0	0.007	0.005	14.771	0.008	0.008	0.000	0.000	0.000	0.000
8	A	5	SER	0	-0.026	-0.004	18.415	0.000	0.000	0.000	0.000	0.000	0.000
9	A	6	VAL	0	0.023	0.014	21.511	0.000	0.000	0.000	0.000	0.000	0.000
10	A	7	ARG	1	0.799	0.906	24.883	0.014	0.014	0.000	0.000	0.000	0.000
11	A	8	PHE	0	0.043	0.006	27.029	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	9	LEU	0	0.002	0.007	31.300	0.004	0.004	0.000	0.000	0.000	0.000
13	A	10	VAL	0	0.002	-0.014	33.452	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	11	ASN	0	0.020	0.005	36.190	0.003	0.003	0.000	0.000	0.000	0.000
15	A	12	LEU	0	0.021	0.000	39.059	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	13	GLU	-1	-0.943	-0.959	41.058	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	14	SER	0	-0.011	-0.007	39.610	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	15	LEU	0	-0.029	-0.010	35.578	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	16	ASN	0	-0.124	-0.065	38.836	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	17	NME	0	0.036	0.027	41.362	0.001	0.001	0.000	0.000	0.000	0.000
21	A	26	ACE	0	0.025	0.004	37.717	0.000	0.000	0.000	0.000	0.000	0.000
22	A	27	HIS	1	0.905	0.940	38.109	0.024	0.024	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.963	1.008	30.724	0.037	0.037	0.000	0.000	0.000	0.000
24	A	29	THR	0	0.019	0.010	35.532	0.001	0.001	0.000	0.000	0.000	0.000
25	A	30	ALA	0	-0.006	-0.005	31.401	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	31	PRO	0	-0.016	0.005	32.107	0.000	0.000	0.000	0.000	0.000	0.000
27	A	32	VAL	0	0.047	0.026	32.552	0.000	0.000	0.000	0.000	0.000	0.000
28	A	33	VAL	0	-0.033	-0.027	33.466	0.000	0.000	0.000	0.000	0.000	0.000
29	A	34	LEU	0	0.043	0.031	35.031	0.001	0.001	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.908	0.954	35.733	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	36	THR	0	0.005	-0.014	38.458	0.000	0.000	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.046	0.003	42.110	0.001	0.001	0.000	0.000	0.000	0.000
33	A	38	THR	0	-0.021	-0.007	44.515	0.001	0.001	0.000	0.000	0.000	0.000
34	A	39	GLY	0	0.020	0.024	42.242	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	40	TYR	0	-0.011	0.000	35.769	0.001	0.001	0.000	0.000	0.000	0.000
36	A	41	LEU	0	-0.008	0.014	39.697	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	42	VAL	0	0.013	0.010	36.408	0.000	0.000	0.000	0.000	0.000	0.000
38	A	43	ARG	1	0.868	0.935	37.940	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	44	TYR	0	0.029	0.012	35.861	0.000	0.000	0.000	0.000	0.000	0.000
40	A	45	VAL	0	0.020	0.020	34.700	0.000	0.000	0.000	0.000	0.000	0.000
41	A	46	PRO	0	0.047	0.015	35.659	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	47	VAL	0	-0.025	0.009	31.001	0.000	0.000	0.000	0.000	0.000	0.000
43	A	48	ILE	0	0.019	0.004	29.863	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	49	SER	0	-0.024	-0.009	28.833	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	50	GLY	0	0.111	0.045	24.756	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	51	GLU	-1	-0.913	-0.964	25.345	-0.058	-0.058	0.000	0.000	0.000	0.000
47	A	52	ALA	0	-0.013	0.000	27.241	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	53	LEU	0	0.014	0.007	25.211	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.028	0.002	23.959	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	55	HIS	0	-0.044	-0.009	25.143	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	56	ALA	0	0.020	0.012	28.356	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	57	TYR	0	-0.033	-0.045	20.091	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	58	GLN	0	0.017	0.001	24.147	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.022	0.017	26.095	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	60	SER	0	0.028	0.020	27.061	0.001	0.001	0.000	0.000	0.000	0.000
56	A	61	LEU	0	-0.010	-0.011	22.088	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	62	VAL	0	0.000	0.005	26.043	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.827	-0.874	28.952	-0.081	-0.081	0.000	0.000	0.000	0.000
59	A	64	ILE	0	-0.058	-0.031	25.346	0.001	0.001	0.000	0.000	0.000	0.000
60	A	65	ALA	0	-0.016	-0.015	26.253	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.922	0.965	27.762	0.091	0.091	0.000	0.000	0.000	0.000
62	A	67	LYS	1	0.919	0.971	30.803	0.088	0.088	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.922	-0.963	26.901	-0.120	-0.120	0.000	0.000	0.000	0.000
64	A	69	GLY	0	-0.010	0.014	29.050	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	70	LEU	0	-0.069	-0.030	23.448	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	71	PRO	0	-0.023	0.004	25.622	0.008	0.008	0.000	0.000	0.000	0.000
67	A	72	VAL	0	-0.020	-0.012	26.908	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	73	GLY	0	0.012	0.013	29.031	0.006	0.006	0.000	0.000	0.000	0.000
69	A	74	SER	0	-0.068	-0.028	30.752	0.002	0.002	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.056	0.026	32.580	0.002	0.002	0.000	0.000	0.000	0.000
71	A	76	SER	0	-0.012	-0.039	28.231	0.003	0.003	0.000	0.000	0.000	0.000
72	A	77	SER	0	-0.042	-0.042	30.955	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	78	GLN	0	-0.087	-0.030	33.238	0.002	0.002	0.000	0.000	0.000	0.000
74	A	79	TYR	0	-0.100	-0.081	31.787	0.005	0.005	0.000	0.000	0.000	0.000
75	A	80	GLU	-1	-0.879	-0.921	33.099	-0.054	-0.054	0.000	0.000	0.000	0.000
76	A	81	PHE	0	-0.037	-0.037	27.985	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	82	ILE	0	-0.007	-0.004	29.119	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	83	LYS	1	0.811	0.904	23.408	0.119	0.119	0.000	0.000	0.000	0.000
79	A	84	PHE	0	0.008	-0.011	27.074	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	85	SER	0	0.033	0.018	28.905	0.001	0.001	0.000	0.000	0.000	0.000
81	A	86	THR	0	0.031	0.006	29.824	0.003	0.003	0.000	0.000	0.000	0.000
82	A	87	ASP	-1	-0.766	-0.878	33.223	-0.052	-0.052	0.000	0.000	0.000	0.000
83	A	88	GLU	-1	-0.961	-0.980	35.507	-0.044	-0.044	0.000	0.000	0.000	0.000
84	A	89	ALA	0	-0.005	0.005	32.693	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	90	LEU	0	-0.002	0.004	30.053	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	91	LYS	1	0.938	0.972	33.699	0.040	0.040	0.000	0.000	0.000	0.000
87	A	92	ILE	0	-0.044	-0.016	36.240	0.000	0.000	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.826	-0.910	31.727	-0.085	-0.085	0.000	0.000	0.000	0.000
89	A	94	GLY	0	0.000	0.016	33.877	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	95	ILE	0	-0.029	0.000	28.779	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.929	0.956	32.763	0.054	0.054	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.858	-0.939	31.278	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	98	PRO	0	-0.064	-0.029	27.627	0.001	0.001	0.000	0.000	0.000	0.000
94	A	99	LYS	1	0.952	0.979	29.987	0.058	0.058	0.000	0.000	0.000	0.000
95	A	100	ASP	-1	-0.838	-0.929	29.421	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	101	TYR	0	0.009	-0.018	25.850	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	102	ASN	0	-0.036	-0.009	25.184	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	103	ASP	-1	-0.796	-0.871	25.821	-0.079	-0.079	0.000	0.000	0.000	0.000
99	A	104	ALA	0	0.005	0.003	23.395	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	105	ARG	1	0.872	0.937	15.383	0.195	0.195	0.000	0.000	0.000	0.000
101	A	106	ARG	1	0.721	0.847	22.261	0.069	0.069	0.000	0.000	0.000	0.000
102	A	107	PHE	0	0.012	0.005	25.246	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	108	GLU	-1	-0.703	-0.814	18.396	-0.216	-0.216	0.000	0.000	0.000	0.000
104	A	109	VAL	0	0.025	0.001	20.303	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.890	-0.941	22.565	-0.093	-0.093	0.000	0.000	0.000	0.000
106	A	111	VAL	0	-0.006	-0.001	24.352	0.001	0.001	0.000	0.000	0.000	0.000
107	A	112	MET	0	-0.077	-0.022	17.388	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.039	-0.023	22.873	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	114	LYS	1	0.789	0.904	25.042	0.090	0.090	0.000	0.000	0.000	0.000
110	A	115	ASP	-1	-0.737	-0.882	25.939	-0.113	-0.113	0.000	0.000	0.000	0.000
111	A	116	VAL	0	0.003	0.004	21.511	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	117	ILE	0	-0.001	-0.001	22.093	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	118	ALA	0	0.021	0.023	22.690	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	119	ASP	-1	-0.816	-0.877	17.821	-0.304	-0.304	0.000	0.000	0.000	0.000
115	A	120	VAL	0	0.042	0.009	17.820	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.040	0.011	18.167	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	122	GLY	0	-0.041	-0.011	19.789	0.014	0.014	0.000	0.000	0.000	0.000
118	A	123	PHE	0	-0.005	-0.020	20.292	0.012	0.012	0.000	0.000	0.000	0.000
119	A	124	MET	0	-0.031	-0.032	22.359	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	125	TYR	0	-0.012	-0.007	24.858	0.003	0.003	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.039	-0.016	27.442	0.001	0.001	0.000	0.000	0.000	0.000
122	A	127	GLY	0	0.086	0.028	29.836	0.000	0.000	0.000	0.000	0.000	0.000
123	A	128	GLY	0	0.010	0.009	31.369	0.002	0.002	0.000	0.000	0.000	0.000
124	A	129	ALA	0	0.002	0.004	28.270	0.003	0.003	0.000	0.000	0.000	0.000
125	A	130	PRO	0	-0.050	-0.014	26.294	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	131	VAL	0	0.003	0.008	22.181	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	132	ARG	1	0.928	0.963	19.914	0.075	0.075	0.000	0.000	0.000	0.000
128	A	133	ARG	1	0.749	0.886	15.539	0.277	0.277	0.000	0.000	0.000	0.000
129	A	134	THR	0	-0.021	-0.024	14.387	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	135	SER	0	0.000	-0.013	16.587	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.841	0.920	13.046	0.352	0.352	0.000	0.000	0.000	0.000
132	A	137	ILE	0	-0.008	0.029	14.507	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.844	0.938	11.823	0.255	0.255	0.000	0.000	0.000	0.000
134	A	139	LEU	0	0.047	0.023	17.662	0.002	0.002	0.000	0.000	0.000	0.000
135	A	140	GLY	0	0.009	0.008	20.830	0.008	0.008	0.000	0.000	0.000	0.000
136	A	141	TYR	0	-0.001	-0.029	22.356	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	142	MET	0	-0.030	0.011	25.819	0.000	0.000	0.000	0.000	0.000	0.000
138	A	143	ILE	0	-0.021	-0.021	28.013	0.002	0.002	0.000	0.000	0.000	0.000
139	A	144	PRO	0	0.026	0.011	30.263	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	145	ALA	0	-0.002	-0.014	30.515	0.002	0.002	0.000	0.000	0.000	0.000
141	A	146	LEU	0	-0.064	-0.035	31.091	0.001	0.001	0.000	0.000	0.000	0.000
142	A	147	ARG	1	0.909	0.956	32.361	0.006	0.006	0.000	0.000	0.000	0.000
143	A	148	GLY	0	-0.034	-0.027	33.799	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	149	ASP	-1	-0.912	-0.958	36.759	0.006	0.006	0.000	0.000	0.000	0.000
145	A	150	GLU	-1	-0.911	-0.955	39.625	0.002	0.002	0.000	0.000	0.000	0.000
146	A	151	ILE	0	-0.019	-0.002	34.399	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	152	PRO	0	-0.021	-0.036	38.525	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	153	ALA	0	0.077	0.047	40.775	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	154	GLN	0	0.025	0.015	38.964	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.064	-0.045	36.231	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	156	GLU	-1	-0.852	-0.935	40.291	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.030	0.037	43.694	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	158	GLN	0	-0.018	-0.007	37.714	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	159	PHE	0	-0.010	-0.021	37.008	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	160	HIS	0	0.012	0.004	42.579	0.001	0.001	0.000	0.000	0.000	0.000
156	A	161	VAL	0	-0.073	-0.030	40.679	0.000	0.000	0.000	0.000	0.000	0.000
157	A	162	ARG	1	0.956	0.976	44.007	0.002	0.002	0.000	0.000	0.000	0.000
158	A	163	PHE	0	-0.005	-0.012	38.877	0.001	0.001	0.000	0.000	0.000	0.000
159	A	164	SER	0	-0.020	-0.021	44.525	0.001	0.001	0.000	0.000	0.000	0.000
160	A	165	NME	0	0.001	0.015	47.652	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	172	ACE	0	0.005	-0.008	58.494	0.000	0.000	0.000	0.000	0.000	0.000
162	A	173	ALA	0	-0.017	-0.018	57.425	0.000	0.000	0.000	0.000	0.000	0.000
163	A	174	ILE	0	-0.020	0.008	49.990	0.000	0.000	0.000	0.000	0.000	0.000
164	A	175	PHE	0	0.011	0.004	53.288	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	176	ASN	0	-0.002	-0.011	50.289	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	177	VAL	0	-0.040	0.000	44.881	0.001	0.001	0.000	0.000	0.000	0.000
167	A	178	GLU	-1	-0.923	-0.949	47.152	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	179	VAL	0	-0.008	-0.001	42.622	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	180	SER	0	0.028	0.005	44.395	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	181	SER	0	-0.072	-0.044	39.430	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	182	ALA	0	0.075	0.034	37.090	0.002	0.002	0.000	0.000	0.000	0.000
172	A	183	LEU	0	0.027	0.026	33.089	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	184	TYR	0	-0.053	-0.036	30.768	0.003	0.003	0.000	0.000	0.000	0.000
174	A	185	THR	0	-0.030	-0.021	25.972	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	186	PHE	0	-0.009	-0.010	22.624	0.002	0.002	0.000	0.000	0.000	0.000
176	A	187	SER	0	0.030	0.007	19.266	0.003	0.003	0.000	0.000	0.000	0.000
177	A	188	PHE	0	-0.043	-0.028	17.357	0.002	0.002	0.000	0.000	0.000	0.000
178	A	189	GLU	-1	-0.746	-0.843	11.131	-0.212	-0.212	0.000	0.000	0.000	0.000
179	A	190	LEU	0	0.002	0.004	13.875	0.008	0.008	0.000	0.000	0.000	0.000
180	A	191	ASH	0	-0.084	-0.098	9.921	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	192	GLU	-1	-0.853	-0.955	10.703	-0.565	-0.565	0.000	0.000	0.000	0.000
182	A	193	ASP	-1	-0.775	-0.880	7.201	-1.608	-1.608	0.000	0.000	0.000	0.000
183	A	194	LEU	0	-0.101	-0.055	8.270	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	195	ILE	0	0.001	0.008	10.988	0.128	0.128	0.000	0.000	0.000	0.000
185	A	196	ALA	0	-0.006	-0.016	14.320	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	197	VAL	0	-0.059	-0.017	11.126	0.020	0.020	0.000	0.000	0.000	0.000
187	A	198	PRO	0	-0.002	-0.004	14.301	0.007	0.007	0.000	0.000	0.000	0.000
188	A	199	SER	0	-0.110	-0.098	14.369	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	200	THR	0	-0.017	0.003	15.470	0.027	0.027	0.000	0.000	0.000	0.000
190	A	201	PHE	0	0.012	-0.004	17.079	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	202	GLY	0	0.008	-0.007	18.634	0.006	0.006	0.000	0.000	0.000	0.000
192	A	203	GLU	-1	-0.909	-0.942	19.188	-0.089	-0.089	0.000	0.000	0.000	0.000
193	A	204	LYS	1	0.859	0.931	19.295	0.140	0.140	0.000	0.000	0.000	0.000
194	A	205	VAL	0	0.027	0.013	20.732	0.017	0.017	0.000	0.000	0.000	0.000
195	A	206	LYS	1	0.964	0.965	22.567	0.084	0.084	0.000	0.000	0.000	0.000
196	A	207	GLY	0	0.012	0.003	24.183	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	208	GLU	-1	-0.712	-0.864	18.012	-0.213	-0.213	0.000	0.000	0.000	0.000
198	A	209	GLU	-1	-0.923	-0.962	19.827	-0.148	-0.148	0.000	0.000	0.000	0.000
199	A	210	GLU	-1	-0.823	-0.891	21.896	-0.154	-0.154	0.000	0.000	0.000	0.000
200	A	211	LEU	0	-0.004	-0.002	18.762	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	212	GLU	-1	-0.884	-0.935	15.436	-0.414	-0.414	0.000	0.000	0.000	0.000
202	A	213	ARG	1	0.834	0.912	18.587	0.140	0.140	0.000	0.000	0.000	0.000
203	A	214	GLN	0	-0.011	-0.015	21.383	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	215	LYS	1	0.905	0.965	12.443	0.538	0.538	0.000	0.000	0.000	0.000
205	A	216	ALA	0	0.036	0.018	17.355	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	217	LYS	1	0.875	0.926	18.325	0.152	0.152	0.000	0.000	0.000	0.000
207	A	218	ARG	1	0.810	0.883	18.824	0.220	0.220	0.000	0.000	0.000	0.000
208	A	219	VAL	0	0.029	0.021	14.522	0.014	0.014	0.000	0.000	0.000	0.000
209	A	220	LYS	1	0.964	0.990	17.224	0.176	0.176	0.000	0.000	0.000	0.000
210	A	221	SER	0	-0.044	-0.032	19.980	0.025	0.025	0.000	0.000	0.000	0.000
211	A	222	ALA	0	0.041	0.027	17.945	0.017	0.017	0.000	0.000	0.000	0.000
212	A	223	ILE	0	0.016	0.027	15.783	0.019	0.019	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.911	0.960	19.575	0.162	0.162	0.000	0.000	0.000	0.000
214	A	225	ALA	0	-0.015	-0.004	22.592	0.016	0.016	0.000	0.000	0.000	0.000
215	A	226	LEU	0	-0.031	-0.013	18.225	0.012	0.012	0.000	0.000	0.000	0.000
216	A	227	TYR	0	0.006	0.011	22.862	0.012	0.012	0.000	0.000	0.000	0.000
217	A	228	SER	0	0.015	-0.011	26.064	0.009	0.009	0.000	0.000	0.000	0.000
218	A	229	LEU	0	-0.063	-0.012	22.938	0.006	0.006	0.000	0.000	0.000	0.000
219	A	230	LEU	0	-0.029	-0.019	21.559	0.008	0.008	0.000	0.000	0.000	0.000
220	A	231	SER	0	-0.035	-0.013	26.148	0.008	0.008	0.000	0.000	0.000	0.000
221	A	232	GLY	0	-0.030	-0.007	29.582	0.006	0.006	0.000	0.000	0.000	0.000
222	A	233	NME	0	-0.023	-0.006	31.736	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	240	ACE	0	0.019	0.005	36.110	0.000	0.000	0.000	0.000	0.000	0.000
224	A	241	PHE	0	-0.002	-0.028	32.171	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	242	LEU	0	-0.014	-0.001	29.369	0.001	0.001	0.000	0.000	0.000	0.000
226	A	243	PRO	0	0.007	0.027	33.409	0.001	0.001	0.000	0.000	0.000	0.000
227	A	244	SER	0	0.022	-0.004	35.176	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	245	MET	0	-0.020	-0.005	31.537	0.002	0.002	0.000	0.000	0.000	0.000
229	A	246	LYS	1	0.982	1.004	34.640	0.025	0.025	0.000	0.000	0.000	0.000
230	A	247	LEU	0	0.045	0.024	27.603	0.003	0.003	0.000	0.000	0.000	0.000
231	A	248	MET	0	-0.063	-0.026	30.895	0.003	0.003	0.000	0.000	0.000	0.000
232	A	249	SER	0	0.040	0.006	27.994	0.002	0.002	0.000	0.000	0.000	0.000
233	A	250	LEU	0	-0.001	0.010	22.534	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	251	VAL	0	0.026	0.019	19.308	0.003	0.003	0.000	0.000	0.000	0.000
235	A	252	VAL	0	0.007	-0.005	17.115	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	253	THR	0	-0.003	-0.018	13.474	0.018	0.018	0.000	0.000	0.000	0.000
237	A	254	LYS	1	0.869	0.941	11.919	0.305	0.305	0.000	0.000	0.000	0.000
238	A	255	THR	0	-0.019	-0.039	8.396	0.016	0.016	0.000	0.000	0.000	0.000
239	A	256	ASP	-1	-0.779	-0.876	4.063	-0.186	-0.083	-0.001	-0.014	-0.088	0.000
240	A	257	PHE	0	0.014	0.000	3.464	0.159	0.757	0.028	-0.259	-0.366	-0.002
241	A	258	PRO	0	-0.004	0.002	4.654	-0.326	-0.328	-0.001	-0.004	0.008	0.000
242	A	259	PHE	0	0.003	-0.001	7.753	0.101	0.101	0.000	0.000	0.000	0.000
243	A	260	MET	0	0.038	0.034	11.201	-0.069	-0.069	0.000	0.000	0.000	0.000
244	A	261	PRO	0	0.015	0.009	14.658	0.029	0.029	0.000	0.000	0.000	0.000
245	A	262	GLU	-1	-0.858	-0.917	17.678	0.051	0.051	0.000	0.000	0.000	0.000
246	A	263	PRO	0	0.024	0.023	20.946	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	264	ALA	0	0.041	0.020	23.278	0.005	0.005	0.000	0.000	0.000	0.000
248	A	265	HIS	0	-0.034	-0.014	26.121	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	266	ASP	-1	-0.783	-0.903	28.099	0.016	0.016	0.000	0.000	0.000	0.000
250	A	267	ASP	-1	-0.759	-0.887	28.479	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	268	ASP	-1	-0.907	-0.941	28.172	0.015	0.015	0.000	0.000	0.000	0.000
252	A	269	TYR	0	-0.054	-0.026	23.348	0.004	0.004	0.000	0.000	0.000	0.000
253	A	270	ILE	0	0.038	0.035	23.069	0.003	0.003	0.000	0.000	0.000	0.000
254	A	271	LYS	1	0.945	0.979	22.672	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	272	THR	0	-0.021	-0.022	22.113	0.010	0.010	0.000	0.000	0.000	0.000
256	A	273	THR	0	-0.031	-0.027	17.989	0.013	0.013	0.000	0.000	0.000	0.000
257	A	274	ILE	0	0.019	0.009	18.189	0.013	0.013	0.000	0.000	0.000	0.000
258	A	275	MET	0	-0.034	0.004	18.597	0.024	0.024	0.000	0.000	0.000	0.000
259	A	276	ARG	1	0.822	0.860	15.812	-0.052	-0.052	0.000	0.000	0.000	0.000
260	A	277	LEU	0	-0.027	0.012	12.781	0.035	0.035	0.000	0.000	0.000	0.000
261	A	278	GLY	0	0.009	0.002	13.733	0.036	0.036	0.000	0.000	0.000	0.000
262	A	279	LYS	1	0.911	0.947	14.965	-0.096	-0.096	0.000	0.000	0.000	0.000
263	A	280	ALA	0	0.033	0.016	11.613	0.038	0.038	0.000	0.000	0.000	0.000
264	A	281	LYS	1	0.966	1.004	10.004	-0.036	-0.036	0.000	0.000	0.000	0.000
265	A	282	GLY	0	-0.006	0.007	10.372	0.088	0.088	0.000	0.000	0.000	0.000
266	A	283	VAL	0	-0.046	-0.028	11.943	0.044	0.044	0.000	0.000	0.000	0.000
267	A	284	LEU	0	-0.047	-0.038	7.124	0.044	0.044	0.000	0.000	0.000	0.000
268	A	285	ASN	0	-0.069	-0.015	7.028	0.216	0.216	0.000	0.000	0.000	0.000
269	A	286	GLY	0	0.005	0.012	6.371	0.153	0.153	0.000	0.000	0.000	0.000
270	A	287	ASN	0	-0.020	-0.032	6.831	-0.020	-0.020	0.000	0.000	0.000	0.000
271	A	288	LEU	0	-0.116	-0.053	7.859	-0.052	-0.052	0.000	0.000	0.000	0.000
272	A	289	ALA	0	0.028	-0.010	9.138	0.038	0.038	0.000	0.000	0.000	0.000
273	A	290	LYS	1	0.895	0.972	11.918	0.148	0.148	0.000	0.000	0.000	0.000
274	A	291	ALA	0	0.044	0.010	14.882	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	292	TYR	0	-0.015	-0.005	16.401	0.011	0.011	0.000	0.000	0.000	0.000
276	A	293	VAL	0	0.022	0.008	20.601	0.001	0.001	0.000	0.000	0.000	0.000
277	A	294	ILE	0	0.014	0.037	23.871	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	295	ASN	0	0.008	-0.025	27.026	0.002	0.002	0.000	0.000	0.000	0.000
279	A	296	ASN	0	-0.068	-0.026	29.896	0.001	0.001	0.000	0.000	0.000	0.000
280	A	297	GLU	-1	-0.817	-0.908	31.327	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	298	GLY	0	-0.013	0.006	33.629	0.002	0.002	0.000	0.000	0.000	0.000
282	A	299	ILE	0	-0.027	0.008	28.458	0.002	0.002	0.000	0.000	0.000	0.000
283	A	300	GLU	-1	-0.877	-0.947	30.772	0.008	0.008	0.000	0.000	0.000	0.000
284	A	301	VAL	0	-0.033	-0.018	25.256	0.000	0.000	0.000	0.000	0.000	0.000
285	A	302	GLY	0	0.025	0.007	25.847	0.005	0.005	0.000	0.000	0.000	0.000
286	A	303	GLU	-1	-0.883	-0.959	26.951	0.003	0.003	0.000	0.000	0.000	0.000
287	A	304	GLY	0	-0.065	-0.016	23.114	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	305	VAL	0	-0.039	-0.028	21.660	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	306	THR	0	-0.020	-0.002	21.261	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	307	VAL	0	0.013	0.004	23.245	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	308	LEU	0	-0.080	-0.044	22.429	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	309	SER	0	0.000	0.006	26.754	0.004	0.004	0.000	0.000	0.000	0.000
293	A	310	THR	0	0.025	0.012	28.778	0.000	0.000	0.000	0.000	0.000	0.000
294	A	311	VAL	0	0.024	0.000	25.274	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	312	GLU	-1	-0.851	-0.941	25.382	-0.082	-0.082	0.000	0.000	0.000	0.000
296	A	313	ASP	-1	-0.851	-0.927	25.857	-0.079	-0.079	0.000	0.000	0.000	0.000
297	A	314	LEU	0	-0.036	-0.025	20.084	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	315	VAL	0	-0.034	-0.016	21.159	-0.017	-0.017	0.000	0.000	0.000	0.000
299	A	316	VAL	0	0.021	0.011	21.117	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	317	LYS	1	0.966	0.983	20.073	0.079	0.079	0.000	0.000	0.000	0.000
301	A	318	LEU	0	-0.071	-0.036	16.008	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	319	GLU	-1	-0.898	-0.964	16.311	-0.213	-0.213	0.000	0.000	0.000	0.000
303	A	320	GLU	-1	-1.015	-0.985	17.768	-0.151	-0.151	0.000	0.000	0.000	0.000
304	A	321	NME	0	-0.043	-0.017	14.893	-0.025	-0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:ACE )