FMO DATABASE

FMODB ID: 59LRZ

Calculation Name: 3P5J-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P5J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CWY8

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	268
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3299054.324606
FMO2-HF: Nuclear repulsion	3195280.817864
FMO2-HF: Total energy	-103773.506741
FMO2-MP2: Total energy	-104076.279499

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:9:ACE )

Summations of interaction energy for fragment #1(A:9: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.
0.948	2.034	-0.007	-0.513	-0.566	-0.001

Interaction energy analysis for fragmet #1(A:9:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.001

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	11	THR	0	0.006	0.004	3.817	0.861	1.947	-0.007	-0.513	-0.566	-0.001
4	A	12	GLY	0	-0.002	0.012	6.399	0.036	0.036	0.000	0.000	0.000	0.000
5	A	13	ARG	1	0.894	0.949	8.860	0.551	0.551	0.000	0.000	0.000	0.000
6	A	14	CYS	0	0.012	-0.004	7.045	-0.468	-0.468	0.000	0.000	0.000	0.000
7	A	15	ARG	1	0.915	0.997	7.456	0.781	0.781	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.012	-0.002	8.215	-0.145	-0.145	0.000	0.000	0.000	0.000
9	A	17	SER	0	0.025	-0.019	10.759	0.082	0.082	0.000	0.000	0.000	0.000
10	A	18	SER	0	0.026	0.048	13.210	0.000	0.000	0.000	0.000	0.000	0.000
11	A	19	PRO	0	-0.036	-0.011	15.994	0.002	0.002	0.000	0.000	0.000	0.000
12	A	20	VAL	0	0.050	0.018	17.166	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	21	PRO	0	0.032	0.038	19.869	0.016	0.016	0.000	0.000	0.000	0.000
14	A	22	ALA	0	0.038	-0.014	23.312	0.004	0.004	0.000	0.000	0.000	0.000
15	A	23	VAL	0	0.018	0.010	25.522	0.004	0.004	0.000	0.000	0.000	0.000
16	A	24	CYS	0	0.004	0.007	23.978	0.002	0.002	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.001	0.030	21.793	0.001	0.001	0.000	0.000	0.000	0.000
18	A	26	LYS	1	0.822	0.916	25.882	0.040	0.040	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.818	-0.892	29.740	-0.046	-0.046	0.000	0.000	0.000	0.000
20	A	28	PRO	0	0.006	0.022	29.523	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	29	CYS	0	-0.035	-0.015	26.912	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	30	VAL	0	0.008	0.014	28.592	0.002	0.002	0.000	0.000	0.000	0.000
23	A	31	LEU	0	0.016	-0.012	21.834	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	32	GLY	0	-0.014	-0.010	24.807	0.008	0.008	0.000	0.000	0.000	0.000
25	A	33	VAL	0	-0.031	-0.021	21.567	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	34	ASP	-1	-0.785	-0.898	22.505	-0.130	-0.130	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.957	-0.989	21.146	-0.190	-0.190	0.000	0.000	0.000	0.000
28	A	36	ALA	0	-0.020	0.004	21.163	0.021	0.021	0.000	0.000	0.000	0.000
29	A	37	GLY	0	0.012	0.014	20.884	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	38	ARG	1	1.010	0.993	22.057	0.125	0.125	0.000	0.000	0.000	0.000
31	A	39	GLY	0	0.019	-0.007	23.822	0.001	0.001	0.000	0.000	0.000	0.000
32	A	40	PRO	0	-0.022	-0.001	23.652	0.010	0.010	0.000	0.000	0.000	0.000
33	A	41	VAL	0	0.020	0.015	24.545	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.035	0.022	22.576	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	43	GLY	0	0.064	0.034	19.018	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	44	PRO	0	0.012	0.007	15.489	0.013	0.013	0.000	0.000	0.000	0.000
37	A	45	MET	0	-0.050	-0.011	17.105	0.052	0.052	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.034	-0.013	16.114	-0.058	-0.058	0.000	0.000	0.000	0.000
39	A	47	TYR	0	0.063	0.026	16.528	0.048	0.048	0.000	0.000	0.000	0.000
40	A	48	ALA	0	-0.012	-0.013	16.904	-0.047	-0.047	0.000	0.000	0.000	0.000
41	A	49	ILE	0	-0.015	-0.006	18.118	0.024	0.024	0.000	0.000	0.000	0.000
42	A	50	CYS	0	-0.020	0.009	20.080	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	51	TYR	0	0.028	0.001	18.794	0.017	0.017	0.000	0.000	0.000	0.000
44	A	52	CYS	0	0.061	0.017	24.471	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	53	PRO	0	-0.021	-0.008	27.252	0.003	0.003	0.000	0.000	0.000	0.000
46	A	54	LEU	0	-0.001	-0.007	30.179	0.000	0.000	0.000	0.000	0.000	0.000
47	A	55	SER	0	-0.073	-0.063	33.262	0.000	0.000	0.000	0.000	0.000	0.000
48	A	56	ARG	1	0.834	0.900	31.330	0.058	0.058	0.000	0.000	0.000	0.000
49	A	57	LEU	0	0.034	0.014	31.273	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	58	ALA	0	-0.001	0.003	33.788	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	59	ASP	-1	-0.854	-0.905	32.451	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	60	LEU	0	0.029	-0.002	28.092	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	61	GLU	-1	-0.941	-0.977	32.187	-0.068	-0.068	0.000	0.000	0.000	0.000
54	A	62	ALA	0	-0.013	0.003	35.067	0.001	0.001	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.041	-0.016	29.556	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	64	LYS	1	0.893	0.960	31.015	0.065	0.065	0.000	0.000	0.000	0.000
57	A	65	VAL	0	-0.056	-0.023	32.479	0.005	0.005	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.090	-0.005	34.294	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	67	DAS	-1	-0.776	-0.723	37.088	0.007	0.007	0.000	0.000	0.000	0.000
60	A	68	SER	0	-0.086	-0.139	35.657	-0.073	-0.073	0.000	0.000	0.000	0.000
61	A	69	LYS	1	0.700	0.837	29.559	0.094	0.094	0.000	0.000	0.000	0.000
62	A	70	THR	0	-0.082	-0.033	32.176	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	71	LEU	0	-0.005	0.016	30.527	0.003	0.003	0.000	0.000	0.000	0.000
64	A	72	THR	0	0.020	-0.006	31.424	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	73	GLU	-1	-0.863	-0.938	27.073	-0.126	-0.126	0.000	0.000	0.000	0.000
66	A	74	ASN	0	-0.012	-0.011	28.221	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	75	GLU	-1	-0.837	-0.938	29.945	-0.082	-0.082	0.000	0.000	0.000	0.000
68	A	76	ARG	1	0.872	0.940	26.528	0.129	0.129	0.000	0.000	0.000	0.000
69	A	77	GLU	-1	-0.920	-0.953	23.973	-0.158	-0.158	0.000	0.000	0.000	0.000
70	A	78	ARG	1	0.914	0.959	26.176	0.081	0.081	0.000	0.000	0.000	0.000
71	A	79	LEU	0	0.009	-0.004	28.485	0.002	0.002	0.000	0.000	0.000	0.000
72	A	80	PHE	0	0.041	0.021	18.935	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	81	ALA	0	0.059	0.029	24.051	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	82	LYS	1	0.765	0.885	25.403	0.085	0.085	0.000	0.000	0.000	0.000
75	A	83	MET	0	-0.029	-0.017	24.876	0.001	0.001	0.000	0.000	0.000	0.000
76	A	84	GLU	-1	-0.983	-0.985	19.548	-0.180	-0.180	0.000	0.000	0.000	0.000
77	A	85	GLU	-1	-0.949	-0.961	23.268	-0.066	-0.066	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.866	-0.935	26.118	-0.083	-0.083	0.000	0.000	0.000	0.000
79	A	87	GLY	0	0.069	0.027	23.234	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	88	ASP	-1	-0.938	-0.968	23.651	-0.058	-0.058	0.000	0.000	0.000	0.000
81	A	89	PHE	0	-0.148	-0.103	26.404	0.006	0.006	0.000	0.000	0.000	0.000
82	A	90	VAL	0	0.031	0.025	23.692	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	91	GLY	0	0.022	0.013	20.989	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	92	TRP	0	-0.009	-0.006	14.490	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	93	ALA	0	-0.007	-0.016	14.702	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	94	LEU	0	-0.008	-0.007	13.576	0.027	0.027	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.809	-0.931	11.427	-0.779	-0.779	0.000	0.000	0.000	0.000
88	A	96	VAL	0	-0.018	-0.008	11.161	0.100	0.100	0.000	0.000	0.000	0.000
89	A	97	LEU	0	-0.024	-0.020	11.538	-0.116	-0.116	0.000	0.000	0.000	0.000
90	A	98	SER	0	0.026	0.013	12.180	0.097	0.097	0.000	0.000	0.000	0.000
91	A	99	PRO	0	0.018	0.006	14.135	0.026	0.026	0.000	0.000	0.000	0.000
92	A	100	ASN	0	0.093	0.055	13.197	0.059	0.059	0.000	0.000	0.000	0.000
93	A	101	LEU	0	-0.002	0.026	11.894	0.027	0.027	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.023	-0.019	14.975	0.041	0.041	0.000	0.000	0.000	0.000
95	A	103	SER	0	-0.033	-0.022	18.301	0.033	0.033	0.000	0.000	0.000	0.000
96	A	104	THR	0	0.014	-0.043	16.447	0.010	0.010	0.000	0.000	0.000	0.000
97	A	105	SER	0	-0.024	-0.008	16.802	0.019	0.019	0.000	0.000	0.000	0.000
98	A	106	MET	0	-0.107	-0.042	19.173	0.013	0.013	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.021	0.002	22.044	0.010	0.010	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.046	0.048	22.522	0.007	0.007	0.000	0.000	0.000	0.000
101	A	109	ARG	1	1.022	1.008	23.102	0.025	0.025	0.000	0.000	0.000	0.000
102	A	110	VAL	0	-0.082	-0.031	23.550	0.004	0.004	0.000	0.000	0.000	0.000
103	A	111	LYS	1	0.980	0.981	24.335	0.040	0.040	0.000	0.000	0.000	0.000
104	A	112	TYR	0	-0.026	-0.034	18.559	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	113	ASN	0	0.035	0.008	23.135	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.108	0.051	21.877	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	115	ASN	0	-0.008	0.018	22.866	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	116	SER	0	-0.005	0.008	23.334	0.000	0.000	0.000	0.000	0.000	0.000
109	A	117	LEU	0	0.049	0.039	16.603	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	118	SER	0	-0.095	-0.083	18.960	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	119	HIS	1	0.902	0.941	20.154	0.117	0.117	0.000	0.000	0.000	0.000
112	A	120	ASP	-1	-0.785	-0.863	18.527	-0.136	-0.136	0.000	0.000	0.000	0.000
113	A	121	THR	0	-0.037	-0.022	15.594	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	122	ALA	0	-0.009	0.003	17.204	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	123	ALA	0	0.007	0.003	19.476	0.001	0.001	0.000	0.000	0.000	0.000
116	A	124	GLY	0	0.039	0.018	15.617	0.010	0.010	0.000	0.000	0.000	0.000
117	A	125	LEU	0	-0.030	-0.014	14.357	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	126	ILE	0	0.019	0.009	16.856	0.011	0.011	0.000	0.000	0.000	0.000
119	A	127	GLN	0	-0.054	-0.045	17.289	0.012	0.012	0.000	0.000	0.000	0.000
120	A	128	TYR	0	-0.048	-0.023	12.756	0.004	0.004	0.000	0.000	0.000	0.000
121	A	129	ALA	0	0.014	0.004	16.205	0.018	0.018	0.000	0.000	0.000	0.000
122	A	130	LEU	0	0.008	0.001	19.330	0.015	0.015	0.000	0.000	0.000	0.000
123	A	131	ASP	-1	-0.856	-0.921	16.642	-0.071	-0.071	0.000	0.000	0.000	0.000
124	A	132	GLN	0	-0.130	-0.045	15.013	0.023	0.023	0.000	0.000	0.000	0.000
125	A	133	ASN	0	-0.047	-0.032	18.727	0.010	0.010	0.000	0.000	0.000	0.000
126	A	134	VAL	0	0.019	0.020	20.777	0.005	0.005	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.018	0.002	23.460	0.001	0.001	0.000	0.000	0.000	0.000
128	A	136	VAL	0	-0.059	-0.042	23.835	0.000	0.000	0.000	0.000	0.000	0.000
129	A	137	THR	0	-0.030	-0.013	27.035	0.006	0.006	0.000	0.000	0.000	0.000
130	A	138	GLN	0	0.004	-0.001	29.636	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	139	VAL	0	0.013	0.019	25.330	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	140	PHE	0	-0.010	0.004	27.927	0.007	0.007	0.000	0.000	0.000	0.000
133	A	141	VAL	0	-0.042	-0.039	25.258	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.744	-0.887	27.257	-0.100	-0.100	0.000	0.000	0.000	0.000
135	A	143	THR	0	-0.089	-0.054	27.527	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	144	VAL	0	-0.003	0.006	28.973	0.003	0.003	0.000	0.000	0.000	0.000
137	A	145	GLY	0	-0.001	-0.006	31.631	0.002	0.002	0.000	0.000	0.000	0.000
138	A	146	MET	0	-0.026	-0.035	33.943	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	147	PRO	0	0.025	0.028	32.968	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	148	GLU	-1	-0.858	-0.936	32.882	-0.061	-0.061	0.000	0.000	0.000	0.000
141	A	149	THR	0	-0.008	-0.015	31.707	0.000	0.000	0.000	0.000	0.000	0.000
142	A	150	TYR	0	-0.027	-0.012	24.607	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	151	GLN	0	0.121	0.064	29.235	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	152	ALA	0	-0.006	0.016	31.080	0.001	0.001	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.902	0.941	27.308	0.076	0.076	0.000	0.000	0.000	0.000
146	A	154	LEU	0	0.017	0.012	23.652	0.000	0.000	0.000	0.000	0.000	0.000
147	A	155	GLN	0	-0.010	-0.030	27.331	0.001	0.001	0.000	0.000	0.000	0.000
148	A	156	GLN	0	-0.063	-0.030	29.757	0.005	0.005	0.000	0.000	0.000	0.000
149	A	157	HIS	0	-0.041	-0.021	20.987	0.008	0.008	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.022	-0.001	21.260	0.000	0.000	0.000	0.000	0.000	0.000
151	A	159	PRO	0	0.015	-0.005	26.894	0.001	0.001	0.000	0.000	0.000	0.000
152	A	160	GLY	0	-0.022	0.001	28.898	0.004	0.004	0.000	0.000	0.000	0.000
153	A	161	ILE	0	-0.026	-0.008	25.790	0.000	0.000	0.000	0.000	0.000	0.000
154	A	162	GLU	-1	-0.915	-0.917	30.274	-0.049	-0.049	0.000	0.000	0.000	0.000
155	A	163	VAL	0	-0.019	-0.017	27.779	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	164	THR	0	-0.043	-0.029	30.341	0.006	0.006	0.000	0.000	0.000	0.000
157	A	165	VAL	0	-0.006	0.002	28.882	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.891	0.923	31.544	0.071	0.071	0.000	0.000	0.000	0.000
159	A	167	ALA	0	-0.015	-0.012	32.230	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	168	LYN	0	0.081	0.054	33.184	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	169	ALA	0	0.039	0.023	30.493	0.002	0.002	0.000	0.000	0.000	0.000
162	A	170	ASP	-1	-0.822	-0.909	29.602	-0.099	-0.099	0.000	0.000	0.000	0.000
163	A	171	SER	0	0.032	0.002	31.180	0.002	0.002	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.091	-0.039	34.305	0.006	0.006	0.000	0.000	0.000	0.000
165	A	173	PHE	0	0.018	-0.009	31.502	0.004	0.004	0.000	0.000	0.000	0.000
166	A	174	PRO	0	0.008	0.022	31.280	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	175	VAL	0	0.062	0.050	26.410	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	176	VAL	0	-0.009	0.003	26.504	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	177	SER	0	0.006	0.009	27.103	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	178	ALA	0	0.022	0.006	25.722	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	179	ALA	0	-0.029	-0.012	22.781	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	180	SER	0	0.032	0.001	22.848	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	181	ILE	0	-0.038	-0.014	24.408	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	182	PHE	0	0.055	0.020	19.519	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	183	ALA	0	0.027	0.017	19.501	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	184	LYS	1	0.914	0.939	20.374	0.134	0.134	0.000	0.000	0.000	0.000
177	A	185	VAL	0	0.039	0.036	20.520	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	186	ALA	0	-0.032	-0.015	16.607	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	187	ARG	1	0.809	0.897	17.886	0.189	0.189	0.000	0.000	0.000	0.000
180	A	188	ASP	-1	-0.880	-0.965	19.712	-0.173	-0.173	0.000	0.000	0.000	0.000
181	A	189	LYS	1	0.933	0.966	17.459	0.265	0.265	0.000	0.000	0.000	0.000
182	A	190	ALA	0	-0.027	0.001	15.943	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.040	-0.030	17.180	0.006	0.006	0.000	0.000	0.000	0.000
184	A	192	LYS	1	0.928	0.982	20.322	0.152	0.152	0.000	0.000	0.000	0.000
185	A	193	ASN	0	0.005	-0.003	15.095	0.043	0.043	0.000	0.000	0.000	0.000
186	A	194	TRP	0	0.001	0.009	17.792	0.014	0.014	0.000	0.000	0.000	0.000
187	A	195	GLN	0	0.032	-0.002	18.734	0.020	0.020	0.000	0.000	0.000	0.000
188	A	196	PHE	0	-0.028	0.004	19.904	0.016	0.016	0.000	0.000	0.000	0.000
189	A	197	VAL	0	-0.006	-0.003	16.653	0.014	0.014	0.000	0.000	0.000	0.000
190	A	198	GLU	-1	-0.922	-0.969	20.102	-0.106	-0.106	0.000	0.000	0.000	0.000
191	A	199	ASN	0	-0.011	-0.010	22.679	0.018	0.018	0.000	0.000	0.000	0.000
192	A	200	LEU	0	-0.034	0.010	20.776	0.010	0.010	0.000	0.000	0.000	0.000
193	A	201	GLN	0	-0.100	-0.057	20.410	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	202	ASP	-1	-0.916	-0.951	24.111	-0.047	-0.047	0.000	0.000	0.000	0.000
195	A	203	LEU	0	-0.058	-0.021	23.379	0.005	0.005	0.000	0.000	0.000	0.000
196	A	204	ASP	-1	-0.901	-0.962	26.666	-0.078	-0.078	0.000	0.000	0.000	0.000
197	A	205	SER	0	0.016	-0.014	25.101	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	206	ASP	-1	-0.897	-0.938	26.636	-0.083	-0.083	0.000	0.000	0.000	0.000
199	A	207	TYR	0	-0.009	-0.016	24.125	0.001	0.001	0.000	0.000	0.000	0.000
200	A	208	GLY	0	0.027	0.004	29.059	0.006	0.006	0.000	0.000	0.000	0.000
201	A	209	SER	0	-0.043	-0.027	28.895	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	210	GLY	0	0.039	0.010	26.498	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	211	TYR	0	0.027	0.008	27.162	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	212	PRO	0	0.064	0.030	28.624	0.006	0.006	0.000	0.000	0.000	0.000
205	A	213	ASN	0	-0.023	-0.026	31.209	0.004	0.004	0.000	0.000	0.000	0.000
206	A	214	ASP	-1	-0.809	-0.910	32.527	-0.077	-0.077	0.000	0.000	0.000	0.000
207	A	215	PRO	0	-0.033	-0.019	34.102	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	216	LYS	1	0.939	0.985	32.628	0.078	0.078	0.000	0.000	0.000	0.000
209	A	217	THR	0	-0.013	0.001	28.673	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	218	LYS	1	0.895	0.947	31.071	0.070	0.070	0.000	0.000	0.000	0.000
211	A	219	ALA	0	-0.041	-0.015	32.976	0.001	0.001	0.000	0.000	0.000	0.000
212	A	220	TRP	0	-0.024	-0.008	24.157	0.001	0.001	0.000	0.000	0.000	0.000
213	A	221	LEU	0	-0.003	-0.001	26.933	0.000	0.000	0.000	0.000	0.000	0.000
214	A	222	ARG	1	0.967	0.984	29.857	0.060	0.060	0.000	0.000	0.000	0.000
215	A	223	LYS	1	0.895	0.968	32.236	0.069	0.069	0.000	0.000	0.000	0.000
216	A	224	HIS	1	0.792	0.895	26.779	0.085	0.085	0.000	0.000	0.000	0.000
217	A	225	VAL	0	0.038	0.014	27.916	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	226	ASP	-1	-0.850	-0.920	27.331	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	227	PRO	0	0.037	0.007	29.243	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	228	VAL	0	0.016	0.024	27.594	0.001	0.001	0.000	0.000	0.000	0.000
221	A	229	PHE	0	-0.056	-0.034	23.500	0.000	0.000	0.000	0.000	0.000	0.000
222	A	230	GLY	0	0.014	0.010	25.032	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	231	PHE	0	-0.025	-0.002	24.063	0.000	0.000	0.000	0.000	0.000	0.000
224	A	232	PRO	0	0.041	0.027	21.238	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	233	GLN	0	0.042	-0.006	14.579	0.006	0.006	0.000	0.000	0.000	0.000
226	A	234	PHE	0	-0.021	-0.018	18.316	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	235	VAL	0	0.025	0.004	19.415	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	236	ARG	1	0.722	0.870	20.398	0.201	0.201	0.000	0.000	0.000	0.000
229	A	237	PHE	0	0.107	0.028	21.334	0.013	0.013	0.000	0.000	0.000	0.000
230	A	238	SER	0	-0.002	0.006	22.639	0.011	0.011	0.000	0.000	0.000	0.000
231	A	239	TRP	0	-0.068	-0.025	23.536	0.002	0.002	0.000	0.000	0.000	0.000
232	A	240	SER	0	0.054	0.022	27.298	0.003	0.003	0.000	0.000	0.000	0.000
233	A	241	THR	0	-0.038	-0.024	30.364	0.005	0.005	0.000	0.000	0.000	0.000
234	A	242	ALA	0	0.017	0.010	26.704	0.004	0.004	0.000	0.000	0.000	0.000
235	A	243	GLN	0	0.018	-0.009	26.951	0.010	0.010	0.000	0.000	0.000	0.000
236	A	244	ALA	0	0.065	0.033	30.200	0.005	0.005	0.000	0.000	0.000	0.000
237	A	245	ILE	0	-0.085	-0.029	31.226	0.004	0.004	0.000	0.000	0.000	0.000
238	A	246	LEU	0	0.021	0.021	26.844	0.002	0.002	0.000	0.000	0.000	0.000
239	A	247	GLU	-1	-0.930	-0.958	31.500	-0.046	-0.046	0.000	0.000	0.000	0.000
240	A	248	LYS	1	0.776	0.869	34.697	0.056	0.056	0.000	0.000	0.000	0.000
241	A	249	GLU	-1	-0.916	-0.986	33.609	-0.053	-0.053	0.000	0.000	0.000	0.000
242	A	250	ALA	0	-0.047	0.000	30.880	0.000	0.000	0.000	0.000	0.000	0.000
243	A	251	GLU	-1	-0.950	-0.970	32.596	-0.025	-0.025	0.000	0.000	0.000	0.000
244	A	252	ASP	-1	-0.948	-0.973	32.703	-0.034	-0.034	0.000	0.000	0.000	0.000
245	A	253	VAL	0	-0.042	-0.021	28.955	0.003	0.003	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.060	-0.022	32.242	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	255	TRP	0	-0.013	0.000	24.345	0.003	0.003	0.000	0.000	0.000	0.000
248	A	256	GLU	-1	-0.962	-0.995	28.196	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	257	ASP	-1	-0.986	-0.995	29.633	-0.036	-0.036	0.000	0.000	0.000	0.000
250	A	258	SER	0	-0.061	-0.022	32.593	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	259	NME	0	0.048	0.020	31.378	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	283	ACE	0	0.031	0.004	48.852	0.000	0.000	0.000	0.000	0.000	0.000
253	A	284	PRO	0	-0.017	-0.009	48.990	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	285	HIS	0	0.082	0.023	49.282	0.001	0.001	0.000	0.000	0.000	0.000
255	A	286	ARG	1	0.958	0.980	44.635	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	287	TYR	0	-0.010	0.003	43.401	0.001	0.001	0.000	0.000	0.000	0.000
257	A	288	PHE	0	0.024	0.007	43.560	0.001	0.001	0.000	0.000	0.000	0.000
258	A	289	GLN	0	0.048	0.030	43.154	0.000	0.000	0.000	0.000	0.000	0.000
259	A	290	GLU	-1	-0.960	-0.967	40.149	0.014	0.014	0.000	0.000	0.000	0.000
260	A	291	ARG	1	0.818	0.898	38.717	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	292	GLY	0	0.010	0.016	38.388	0.000	0.000	0.000	0.000	0.000	0.000
262	A	293	LEU	0	-0.046	-0.016	40.364	0.000	0.000	0.000	0.000	0.000	0.000
263	A	294	GLU	-1	-0.920	-0.964	42.815	0.005	0.005	0.000	0.000	0.000	0.000
264	A	295	ALA	0	-0.038	-0.019	45.675	0.001	0.001	0.000	0.000	0.000	0.000
265	A	296	ALA	0	0.029	0.007	46.361	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	297	SER	0	-0.044	-0.026	48.074	0.000	0.000	0.000	0.000	0.000	0.000
267	A	298	SER	0	-0.057	-0.033	45.736	0.000	0.000	0.000	0.000	0.000	0.000
268	A	299	LEU	-1	-0.908	-0.933	45.491	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ACE )