FMO DATABASE

FMODB ID: Q174Y

Calculation Name: 4S3N-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4S3N

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y6K5

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	355
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5644080.848433
FMO2-HF: Nuclear repulsion	5506459.663289
FMO2-HF: Total energy	-137621.185144
FMO2-MP2: Total energy	-138022.438733

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:0:ACE )

Summations of interaction energy for fragment #1(A:0: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.
2.923	4.171	0.747	-0.885	-1.108	0.001

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.022

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	2	ASP	-1	-0.858	-0.931	3.838	0.476	1.319	-0.005	-0.342	-0.495	0.000
4	A	3	LEU	0	-0.048	-0.007	7.126	0.305	0.305	0.000	0.000	0.000	0.000
5	A	4	TYR	0	0.019	-0.023	2.375	-0.102	0.051	0.750	-0.400	-0.503	0.002
6	A	5	SER	0	0.044	0.021	5.350	0.499	0.499	0.000	0.000	0.000	0.000
7	A	6	THR	0	-0.094	-0.046	7.374	0.089	0.089	0.000	0.000	0.000	0.000
8	A	7	PRO	0	0.038	0.012	10.610	0.004	0.004	0.000	0.000	0.000	0.000
9	A	8	ALA	0	0.070	0.045	13.073	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	9	ALA	0	-0.070	-0.042	14.766	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	10	ALA	0	-0.034	-0.010	14.929	0.000	0.000	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.035	0.011	11.919	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.847	-0.938	15.568	-0.143	-0.143	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.969	0.985	16.254	0.127	0.127	0.000	0.000	0.000	0.000
15	A	14	PHE	0	0.006	0.008	10.645	0.017	0.017	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.037	0.011	15.489	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	16	ALA	0	0.010	0.010	17.377	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.923	0.953	15.994	0.184	0.184	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.874	0.937	13.521	0.311	0.311	0.000	0.000	0.000	0.000
20	A	19	LEU	0	0.025	0.037	13.365	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	20	GLN	0	-0.004	-0.002	17.294	0.019	0.019	0.000	0.000	0.000	0.000
22	A	21	PRO	0	-0.003	-0.004	21.110	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.916	0.935	20.393	0.192	0.192	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.966	0.995	24.933	0.085	0.085	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.829	-0.928	28.127	-0.105	-0.105	0.000	0.000	0.000	0.000
26	A	25	PHE	0	-0.018	-0.009	25.840	0.006	0.006	0.000	0.000	0.000	0.000
27	A	26	VAL	0	0.033	0.015	26.652	0.005	0.005	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.951	-0.980	29.107	-0.075	-0.075	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.881	0.935	30.022	0.104	0.104	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.048	0.033	29.766	0.005	0.005	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.922	0.958	31.903	0.088	0.088	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.961	0.979	34.109	0.073	0.073	0.000	0.000	0.000	0.000
33	A	32	ALA	0	0.027	0.025	34.394	0.004	0.004	0.000	0.000	0.000	0.000
34	A	33	LEU	0	0.043	-0.002	32.181	0.004	0.004	0.000	0.000	0.000	0.000
35	A	34	GLY	0	-0.034	-0.007	36.375	0.003	0.003	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.016	0.003	39.291	0.003	0.003	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.006	0.022	37.081	0.002	0.002	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.004	-0.012	40.041	0.003	0.003	0.000	0.000	0.000	0.000
39	A	38	ALA	0	-0.059	-0.030	41.605	0.003	0.003	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.071	0.027	43.681	0.002	0.002	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.017	-0.013	40.554	0.001	0.001	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.901	0.951	43.699	0.050	0.050	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.969	-0.979	47.352	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	43	ARG	1	0.862	0.949	48.755	0.036	0.036	0.000	0.000	0.000	0.000
45	A	44	NME	0	0.038	0.022	48.870	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	51	ACE	0	0.016	-0.004	53.935	0.000	0.000	0.000	0.000	0.000	0.000
47	A	52	PRO	0	-0.036	-0.005	49.143	0.001	0.001	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.987	0.992	50.222	0.030	0.030	0.000	0.000	0.000	0.000
49	A	54	VAL	0	0.019	0.007	44.929	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.065	-0.026	46.929	0.001	0.001	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.835	0.910	42.577	0.048	0.048	0.000	0.000	0.000	0.000
52	A	57	THR	0	-0.003	-0.002	40.230	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.014	0.015	37.001	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	59	LYS	1	0.881	0.950	32.979	0.082	0.082	0.000	0.000	0.000	0.000
55	A	60	GLY	0	0.052	0.003	31.879	0.001	0.001	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.056	0.031	28.016	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	62	SER	0	-0.048	-0.065	23.401	0.002	0.002	0.000	0.000	0.000	0.000
58	A	63	SER	0	-0.051	-0.014	25.442	0.006	0.006	0.000	0.000	0.000	0.000
59	A	64	GLY	0	-0.039	-0.013	27.430	0.005	0.005	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.800	0.862	24.356	0.139	0.139	0.000	0.000	0.000	0.000
61	A	66	GLY	0	0.012	0.017	27.424	0.002	0.002	0.000	0.000	0.000	0.000
62	A	67	THR	0	-0.053	-0.032	22.461	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	68	ALA	0	0.004	0.006	21.902	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	69	LEU	0	0.038	0.012	16.092	0.007	0.007	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.828	0.913	18.417	0.242	0.242	0.000	0.000	0.000	0.000
66	A	71	GLY	0	0.002	0.019	18.178	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	72	GLY	0	0.007	0.010	18.385	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	73	CYS	0	-0.128	-0.048	19.981	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	74	ASP	-1	-0.697	-0.810	22.452	-0.148	-0.148	0.000	0.000	0.000	0.000
70	A	75	SER	0	-0.069	-0.060	25.310	0.005	0.005	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.866	-0.926	28.836	-0.085	-0.085	0.000	0.000	0.000	0.000
72	A	77	LEU	0	-0.057	-0.024	31.796	0.001	0.001	0.000	0.000	0.000	0.000
73	A	78	VAL	0	0.023	0.015	35.330	0.002	0.002	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.016	-0.022	37.727	0.002	0.002	0.000	0.000	0.000	0.000
75	A	80	PHE	0	-0.002	-0.002	40.110	0.002	0.002	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.034	0.017	43.855	0.001	0.001	0.000	0.000	0.000	0.000
77	A	82	ASP	-1	-0.869	-0.940	46.901	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	83	CYS	0	0.012	0.018	48.637	0.001	0.001	0.000	0.000	0.000	0.000
79	A	84	PHE	0	-0.084	-0.033	43.966	0.001	0.001	0.000	0.000	0.000	0.000
80	A	85	LYS	1	0.875	0.916	48.961	0.031	0.031	0.000	0.000	0.000	0.000
81	A	86	SER	0	0.023	0.031	49.317	0.001	0.001	0.000	0.000	0.000	0.000
82	A	87	TYR	0	0.007	-0.019	42.467	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	88	VAL	0	0.049	0.015	44.819	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.777	-0.900	46.521	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	90	GLN	0	0.043	0.036	40.027	0.000	0.000	0.000	0.000	0.000	0.000
86	A	91	ARG	1	0.855	0.938	41.242	0.038	0.038	0.000	0.000	0.000	0.000
87	A	92	ALA	0	-0.008	0.005	43.743	0.000	0.000	0.000	0.000	0.000	0.000
88	A	93	ARG	1	0.872	0.928	47.044	0.034	0.034	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.988	1.001	39.101	0.048	0.048	0.000	0.000	0.000	0.000
90	A	95	ALA	0	0.037	0.000	43.105	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	96	GLH	0	-0.064	-0.086	44.123	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	97	ILE	0	0.062	0.025	43.371	0.000	0.000	0.000	0.000	0.000	0.000
93	A	98	LEU	0	-0.012	-0.008	38.723	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	99	SER	0	-0.021	0.005	42.120	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	100	GLU	-1	-0.803	-0.851	44.478	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	101	MET	0	-0.041	-0.027	40.838	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	102	ARG	1	0.968	0.990	38.431	0.054	0.054	0.000	0.000	0.000	0.000
98	A	103	ALA	0	0.048	0.029	41.848	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	104	SER	0	0.007	-0.001	43.481	0.000	0.000	0.000	0.000	0.000	0.000
100	A	105	LEU	0	-0.055	-0.024	36.575	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	106	GLU	-1	-0.951	-0.969	41.110	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	107	SER	0	0.009	-0.002	42.892	0.001	0.001	0.000	0.000	0.000	0.000
103	A	108	TRP	0	-0.034	-0.024	35.779	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	109	TRP	0	-0.040	-0.035	35.208	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	110	GLN	0	0.008	0.010	41.148	0.000	0.000	0.000	0.000	0.000	0.000
106	A	111	ASN	0	-0.068	-0.017	43.599	0.002	0.002	0.000	0.000	0.000	0.000
107	A	112	PRO	0	0.010	0.033	38.656	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	113	VAL	0	-0.021	-0.026	35.749	0.001	0.001	0.000	0.000	0.000	0.000
109	A	114	PRO	0	0.003	-0.015	36.409	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	115	GLY	0	-0.023	-0.005	33.426	0.000	0.000	0.000	0.000	0.000	0.000
111	A	116	LEU	0	-0.042	-0.033	30.429	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	117	ARG	1	0.955	0.991	29.273	0.099	0.099	0.000	0.000	0.000	0.000
113	A	118	LEU	0	0.014	0.021	31.300	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	119	THR	0	-0.037	-0.017	29.504	0.000	0.000	0.000	0.000	0.000	0.000
115	A	120	PHE	0	0.020	-0.008	31.653	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	121	PRO	0	-0.011	0.028	27.666	0.000	0.000	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.818	-0.922	29.271	-0.060	-0.060	0.000	0.000	0.000	0.000
118	A	123	GLN	0	-0.056	-0.037	30.370	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	124	SER	0	0.034	0.024	28.554	0.002	0.002	0.000	0.000	0.000	0.000
120	A	125	VAL	0	-0.029	-0.011	29.821	0.002	0.002	0.000	0.000	0.000	0.000
121	A	126	PRO	0	0.011	0.008	32.422	0.003	0.003	0.000	0.000	0.000	0.000
122	A	127	GLY	0	-0.054	-0.040	35.705	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	128	ALA	0	-0.004	-0.011	33.675	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	129	LEU	0	-0.006	0.022	35.636	0.001	0.001	0.000	0.000	0.000	0.000
125	A	130	GLN	0	-0.016	-0.024	28.962	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	131	PHE	0	0.029	0.005	31.431	0.004	0.004	0.000	0.000	0.000	0.000
127	A	132	ARG	1	0.855	0.911	22.398	0.152	0.152	0.000	0.000	0.000	0.000
128	A	133	LEU	0	-0.036	-0.006	29.028	0.008	0.008	0.000	0.000	0.000	0.000
129	A	134	THR	0	0.020	0.000	25.465	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	135	SER	0	-0.056	-0.022	25.626	0.011	0.011	0.000	0.000	0.000	0.000
131	A	136	VAL	0	0.008	-0.029	27.730	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	137	ASP	-1	-0.906	-0.930	24.805	-0.120	-0.120	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.014	0.010	23.934	0.005	0.005	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.910	-0.979	21.015	-0.190	-0.190	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.828	-0.890	20.932	-0.209	-0.209	0.000	0.000	0.000	0.000
136	A	141	TRP	0	0.038	0.015	18.319	0.022	0.022	0.000	0.000	0.000	0.000
137	A	142	MET	0	-0.040	-0.015	23.985	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	143	ASP	-1	-0.791	-0.879	23.829	-0.143	-0.143	0.000	0.000	0.000	0.000
139	A	144	VAL	0	-0.047	-0.029	26.861	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	145	SER	0	0.047	0.020	29.531	0.004	0.004	0.000	0.000	0.000	0.000
141	A	146	LEU	0	-0.039	-0.015	31.991	0.001	0.001	0.000	0.000	0.000	0.000
142	A	147	VAL	0	0.042	0.011	34.205	0.002	0.002	0.000	0.000	0.000	0.000
143	A	148	PRO	0	0.001	0.011	37.243	0.001	0.001	0.000	0.000	0.000	0.000
144	A	149	ALA	0	-0.016	-0.010	39.690	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	150	PHE	0	0.035	0.005	41.805	0.002	0.002	0.000	0.000	0.000	0.000
146	A	151	ASN	0	0.003	-0.002	43.554	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	152	VAL	0	-0.013	0.002	43.332	0.002	0.002	0.000	0.000	0.000	0.000
148	A	153	LEU	0	0.004	-0.006	40.735	0.002	0.002	0.000	0.000	0.000	0.000
149	A	154	GLY	0	-0.022	0.016	45.307	0.001	0.001	0.000	0.000	0.000	0.000
150	A	155	GLN	0	0.004	-0.015	46.722	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	156	ALA	0	0.012	-0.004	45.242	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	157	GLY	0	0.030	0.014	46.140	0.002	0.002	0.000	0.000	0.000	0.000
153	A	158	SER	0	-0.008	-0.001	44.528	0.000	0.000	0.000	0.000	0.000	0.000
154	A	159	GLY	0	0.011	0.007	41.335	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	160	VAL	0	-0.036	-0.011	41.990	0.001	0.001	0.000	0.000	0.000	0.000
156	A	161	LYS	1	0.907	0.961	42.737	0.032	0.032	0.000	0.000	0.000	0.000
157	A	162	PRO	0	-0.011	-0.001	41.819	0.002	0.002	0.000	0.000	0.000	0.000
158	A	163	LYS	1	0.992	0.989	44.949	0.030	0.030	0.000	0.000	0.000	0.000
159	A	164	PRO	0	0.091	0.039	46.166	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	165	GLN	0	0.060	0.029	46.985	0.000	0.000	0.000	0.000	0.000	0.000
161	A	166	VAL	0	-0.007	0.024	43.543	0.000	0.000	0.000	0.000	0.000	0.000
162	A	167	TYR	0	0.000	-0.017	39.112	0.000	0.000	0.000	0.000	0.000	0.000
163	A	168	SER	0	0.028	0.018	44.230	0.000	0.000	0.000	0.000	0.000	0.000
164	A	169	THR	0	-0.032	-0.041	47.061	0.000	0.000	0.000	0.000	0.000	0.000
165	A	170	LEU	0	-0.002	0.006	39.584	0.000	0.000	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.017	0.015	41.716	0.000	0.000	0.000	0.000	0.000	0.000
167	A	172	ASN	0	-0.009	-0.003	44.570	0.001	0.001	0.000	0.000	0.000	0.000
168	A	173	SER	0	-0.111	-0.077	43.945	0.000	0.000	0.000	0.000	0.000	0.000
169	A	174	GLY	0	0.017	0.012	44.537	0.000	0.000	0.000	0.000	0.000	0.000
170	A	175	CYS	0	-0.102	-0.028	39.362	0.000	0.000	0.000	0.000	0.000	0.000
171	A	176	GLN	0	0.031	0.008	36.342	0.000	0.000	0.000	0.000	0.000	0.000
172	A	177	GLY	0	0.039	0.010	34.709	0.000	0.000	0.000	0.000	0.000	0.000
173	A	178	GLY	0	-0.006	-0.011	33.404	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	179	GLU	-1	-0.866	-0.914	34.494	-0.049	-0.049	0.000	0.000	0.000	0.000
175	A	180	HIS	0	-0.027	-0.040	36.671	0.001	0.001	0.000	0.000	0.000	0.000
176	A	181	ALA	0	0.071	0.040	33.291	0.001	0.001	0.000	0.000	0.000	0.000
177	A	182	ALA	0	0.037	0.022	35.399	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	183	CYS	0	-0.033	-0.009	36.313	0.000	0.000	0.000	0.000	0.000	0.000
179	A	184	PHE	0	0.021	0.012	36.740	0.002	0.002	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.006	-0.008	33.680	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	186	GLU	-1	-0.889	-0.945	34.941	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	187	LEU	0	-0.007	0.009	36.681	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	188	ARG	1	0.797	0.898	29.954	0.076	0.076	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.938	0.965	31.606	0.072	0.072	0.000	0.000	0.000	0.000
185	A	190	ASN	0	-0.021	-0.027	32.255	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	191	PHE	0	0.017	0.020	29.159	0.000	0.000	0.000	0.000	0.000	0.000
187	A	192	VAL	0	0.000	0.011	26.307	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	193	ASN	0	0.029	0.003	28.640	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	194	ILE	0	-0.073	-0.024	30.361	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	195	ARG	1	0.826	0.914	28.505	0.078	0.078	0.000	0.000	0.000	0.000
191	A	196	PRO	0	0.059	0.030	28.278	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	197	ALA	0	0.046	0.014	27.334	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	198	LYS	1	0.880	0.958	22.035	0.086	0.086	0.000	0.000	0.000	0.000
194	A	199	LEU	0	0.019	0.013	22.842	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	200	LYS	1	0.913	0.965	22.804	0.091	0.091	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.024	0.010	20.573	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	202	LEU	0	-0.012	0.007	17.454	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	203	ILE	0	0.018	0.010	17.913	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	204	LEU	0	-0.033	-0.010	18.184	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	205	LEU	0	0.011	0.002	12.922	-0.044	-0.044	0.000	0.000	0.000	0.000
201	A	206	VAL	0	0.004	0.005	13.451	-0.070	-0.070	0.000	0.000	0.000	0.000
202	A	207	LYS	1	0.773	0.862	14.211	0.176	0.176	0.000	0.000	0.000	0.000
203	A	208	HIS	0	0.016	0.011	9.280	0.069	0.069	0.000	0.000	0.000	0.000
204	A	209	TRP	0	0.019	-0.005	8.309	-0.112	-0.112	0.000	0.000	0.000	0.000
205	A	210	TYR	0	-0.057	-0.103	10.118	-0.077	-0.077	0.000	0.000	0.000	0.000
206	A	211	HIS	0	0.018	0.009	12.145	0.030	0.030	0.000	0.000	0.000	0.000
207	A	212	GLN	0	-0.026	-0.033	6.936	0.334	0.334	0.000	0.000	0.000	0.000
208	A	213	VAL	0	0.021	0.023	8.047	-0.069	-0.069	0.000	0.000	0.000	0.000
209	A	214	CYS	0	-0.055	-0.027	9.097	0.112	0.112	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.102	-0.041	9.333	0.084	0.084	0.000	0.000	0.000	0.000
211	A	216	GLN	0	0.009	0.015	4.025	-0.140	-0.177	0.000	-0.024	0.062	0.000
212	A	217	GLY	0	0.030	0.003	7.932	0.087	0.087	0.000	0.000	0.000	0.000
213	A	218	LEU	0	-0.022	-0.008	9.803	0.020	0.020	0.000	0.000	0.000	0.000
214	A	219	TRP	0	-0.008	0.004	6.805	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	220	LYS	1	0.899	0.974	13.257	0.293	0.293	0.000	0.000	0.000	0.000
216	A	221	GLU	-1	-0.886	-0.982	15.864	-0.120	-0.120	0.000	0.000	0.000	0.000
217	A	222	THR	0	-0.039	-0.005	18.303	0.007	0.007	0.000	0.000	0.000	0.000
218	A	223	LEU	0	0.033	0.024	14.244	0.009	0.009	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.040	0.028	18.172	0.006	0.006	0.000	0.000	0.000	0.000
220	A	225	PRO	0	0.055	0.092	19.800	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	226	VAL	0	0.088	0.033	18.358	0.001	0.001	0.000	0.000	0.000	0.000
222	A	227	TYR	0	-0.056	-0.049	20.440	0.000	0.000	0.000	0.000	0.000	0.000
223	A	228	ALA	0	0.054	0.029	21.789	0.007	0.007	0.000	0.000	0.000	0.000
224	A	229	LEU	0	0.053	0.022	16.081	0.009	0.009	0.000	0.000	0.000	0.000
225	A	230	GLU	-1	-0.780	-0.844	20.347	-0.155	-0.155	0.000	0.000	0.000	0.000
226	A	231	LEU	0	-0.007	0.002	22.506	0.010	0.010	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.032	0.021	19.955	0.009	0.009	0.000	0.000	0.000	0.000
228	A	233	THR	0	-0.001	-0.012	19.887	0.003	0.003	0.000	0.000	0.000	0.000
229	A	234	ILE	0	-0.044	-0.020	21.897	0.009	0.009	0.000	0.000	0.000	0.000
230	A	235	PHE	0	0.008	0.006	25.240	0.009	0.009	0.000	0.000	0.000	0.000
231	A	236	ALA	0	0.035	0.009	22.172	0.009	0.009	0.000	0.000	0.000	0.000
232	A	237	TRP	0	0.012	-0.008	24.122	0.009	0.009	0.000	0.000	0.000	0.000
233	A	238	GLU	-1	-0.813	-0.903	25.543	-0.055	-0.055	0.000	0.000	0.000	0.000
234	A	239	GLN	0	-0.028	-0.015	27.394	0.011	0.011	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.038	-0.022	26.068	0.007	0.007	0.000	0.000	0.000	0.000
236	A	241	CYS	0	-0.134	-0.042	25.179	0.004	0.004	0.000	0.000	0.000	0.000
237	A	242	LYS	1	0.923	0.958	27.589	0.045	0.045	0.000	0.000	0.000	0.000
238	A	243	LYS	1	0.969	0.991	28.407	0.044	0.044	0.000	0.000	0.000	0.000
239	A	244	ASP	-1	-0.832	-0.925	28.301	-0.067	-0.067	0.000	0.000	0.000	0.000
240	A	245	ALA	0	-0.060	-0.020	27.168	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	246	PHE	0	-0.006	-0.029	21.316	0.005	0.005	0.000	0.000	0.000	0.000
242	A	247	SER	0	0.003	0.001	20.162	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	248	LEU	0	0.015	0.004	17.086	0.002	0.002	0.000	0.000	0.000	0.000
244	A	249	ALA	0	0.074	0.045	15.074	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	250	GLU	-1	-0.703	-0.854	15.973	-0.055	-0.055	0.000	0.000	0.000	0.000
246	A	251	GLY	0	0.012	0.025	18.710	0.003	0.003	0.000	0.000	0.000	0.000
247	A	252	LEU	0	0.024	0.002	11.164	0.001	0.001	0.000	0.000	0.000	0.000
248	A	253	ARG	1	0.943	0.987	14.455	0.004	0.004	0.000	0.000	0.000	0.000
249	A	254	THR	0	-0.052	-0.039	15.711	0.019	0.019	0.000	0.000	0.000	0.000
250	A	255	VAL	0	-0.030	-0.012	16.924	0.009	0.009	0.000	0.000	0.000	0.000
251	A	256	LEU	0	0.013	0.010	11.059	0.006	0.006	0.000	0.000	0.000	0.000
252	A	257	GLY	0	0.036	0.020	15.410	0.019	0.019	0.000	0.000	0.000	0.000
253	A	258	LEU	0	-0.047	-0.035	18.034	0.011	0.011	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.014	0.012	15.349	0.006	0.006	0.000	0.000	0.000	0.000
255	A	260	GLN	0	0.049	0.034	16.011	0.003	0.003	0.000	0.000	0.000	0.000
256	A	261	GLN	0	-0.054	-0.004	18.358	0.015	0.015	0.000	0.000	0.000	0.000
257	A	262	HIS	0	0.037	0.008	19.865	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	GLN	0	0.032	0.012	22.685	0.003	0.003	0.000	0.000	0.000	0.000
259	A	264	HIS	0	-0.013	-0.014	25.027	0.001	0.001	0.000	0.000	0.000	0.000
260	A	265	LEU	0	-0.062	-0.019	22.542	0.000	0.000	0.000	0.000	0.000	0.000
261	A	266	CYS	0	-0.055	-0.035	26.790	0.001	0.001	0.000	0.000	0.000	0.000
262	A	267	VAL	0	0.006	0.003	26.868	0.003	0.003	0.000	0.000	0.000	0.000
263	A	268	PHE	0	0.037	0.010	30.005	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	269	TRP	0	-0.006	-0.008	27.605	0.001	0.001	0.000	0.000	0.000	0.000
265	A	270	THR	0	0.017	-0.004	34.677	0.000	0.000	0.000	0.000	0.000	0.000
266	A	271	VAL	0	-0.048	-0.011	35.822	0.002	0.002	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.003	-0.027	36.661	0.003	0.003	0.000	0.000	0.000	0.000
268	A	273	TYR	0	-0.012	-0.036	34.988	0.003	0.003	0.000	0.000	0.000	0.000
269	A	274	GLY	0	0.025	0.002	40.423	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	275	PHE	0	-0.007	-0.020	39.522	0.000	0.000	0.000	0.000	0.000	0.000
271	A	276	GLU	-1	-0.838	-0.908	44.739	-0.030	-0.030	0.000	0.000	0.000	0.000
272	A	277	ASP	-1	-0.843	-0.922	47.262	-0.026	-0.026	0.000	0.000	0.000	0.000
273	A	278	PRO	0	0.057	0.029	47.565	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	279	ALA	0	0.002	0.011	48.027	0.000	0.000	0.000	0.000	0.000	0.000
275	A	280	VAL	0	-0.013	-0.012	42.951	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	281	GLY	0	0.019	0.004	43.331	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	282	GLN	0	-0.017	-0.012	43.524	0.000	0.000	0.000	0.000	0.000	0.000
278	A	283	PHE	0	-0.044	-0.023	38.491	0.000	0.000	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.036	0.010	37.422	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	285	GLN	0	-0.022	-0.018	38.746	0.000	0.000	0.000	0.000	0.000	0.000
281	A	286	ARG	1	0.933	0.967	39.561	0.027	0.027	0.000	0.000	0.000	0.000
282	A	287	GLN	0	-0.017	-0.013	35.281	0.001	0.001	0.000	0.000	0.000	0.000
283	A	288	LEU	0	-0.022	-0.009	34.326	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	289	LYS	1	0.913	0.955	35.066	0.022	0.022	0.000	0.000	0.000	0.000
285	A	290	ARG	1	0.874	0.970	31.319	0.050	0.050	0.000	0.000	0.000	0.000
286	A	291	PRO	0	0.014	0.001	30.498	0.000	0.000	0.000	0.000	0.000	0.000
287	A	292	ARG	1	0.865	0.972	28.061	0.025	0.025	0.000	0.000	0.000	0.000
288	A	293	PRO	0	0.002	0.014	23.467	0.003	0.003	0.000	0.000	0.000	0.000
289	A	294	VAL	0	-0.012	0.004	26.555	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	295	ILE	0	-0.010	-0.024	24.026	0.000	0.000	0.000	0.000	0.000	0.000
291	A	296	LEU	0	-0.017	-0.001	28.536	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	297	ASP	-1	-0.680	-0.829	30.644	-0.078	-0.078	0.000	0.000	0.000	0.000
293	A	298	PRO	0	-0.003	0.028	30.620	0.006	0.006	0.000	0.000	0.000	0.000
294	A	299	ALA	0	-0.051	-0.013	33.615	0.004	0.004	0.000	0.000	0.000	0.000
295	A	300	ASP	-1	-0.763	-0.864	34.633	-0.052	-0.052	0.000	0.000	0.000	0.000
296	A	301	PRO	0	0.022	0.030	34.853	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	302	THR	0	-0.046	-0.055	36.290	0.001	0.001	0.000	0.000	0.000	0.000
298	A	303	TRP	0	-0.012	-0.005	28.009	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	304	ASP	-1	-0.784	-0.908	29.397	-0.063	-0.063	0.000	0.000	0.000	0.000
300	A	305	LEU	0	-0.032	-0.024	25.510	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	306	GLY	0	-0.035	-0.015	24.849	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	307	ASN	0	-0.004	-0.018	25.358	0.003	0.003	0.000	0.000	0.000	0.000
303	A	308	GLY	0	0.034	0.025	27.653	0.002	0.002	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.006	-0.019	25.115	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	310	ALA	0	-0.044	-0.003	25.308	0.000	0.000	0.000	0.000	0.000	0.000
306	A	311	TRP	0	-0.009	-0.006	21.507	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	312	HIS	0	0.062	0.029	17.951	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	313	TRP	0	-0.053	-0.055	17.656	-0.023	-0.023	0.000	0.000	0.000	0.000
309	A	314	ASP	-1	-0.846	-0.921	17.435	-0.056	-0.056	0.000	0.000	0.000	0.000
310	A	315	LEU	0	0.027	0.022	14.003	0.010	0.010	0.000	0.000	0.000	0.000
311	A	316	LEU	0	-0.024	-0.011	12.912	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	317	ALA	0	-0.041	-0.026	13.247	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	318	GLN	0	-0.006	-0.001	12.198	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	319	GLU	-1	-0.831	-0.910	6.235	-0.190	-0.190	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.036	-0.036	9.421	0.030	0.030	0.000	0.000	0.000	0.000
316	A	321	ALA	0	-0.038	-0.023	11.597	0.030	0.030	0.000	0.000	0.000	0.000
317	A	322	SER	0	-0.026	0.000	9.525	0.046	0.046	0.000	0.000	0.000	0.000
318	A	323	CYS	0	-0.058	-0.001	6.734	0.080	0.080	0.000	0.000	0.000	0.000
319	A	324	TYR	0	-0.018	-0.062	8.018	-0.056	-0.056	0.000	0.000	0.000	0.000
320	A	325	ASP	-1	-0.885	-0.915	9.196	0.293	0.293	0.000	0.000	0.000	0.000
321	A	326	HIS	0	-0.041	-0.045	4.148	0.335	0.624	0.002	-0.119	-0.172	-0.001
322	A	327	PRO	0	0.033	0.013	7.466	-0.103	-0.103	0.000	0.000	0.000	0.000
323	A	328	CYS	0	-0.033	0.011	8.989	-0.055	-0.055	0.000	0.000	0.000	0.000
324	A	329	PHE	0	-0.062	-0.050	8.983	-0.042	-0.042	0.000	0.000	0.000	0.000
325	A	330	LEU	0	0.029	0.033	11.922	0.021	0.021	0.000	0.000	0.000	0.000
326	A	331	ARG	1	0.788	0.874	14.629	0.014	0.014	0.000	0.000	0.000	0.000
327	A	332	GLY	0	0.016	0.015	17.936	0.011	0.011	0.000	0.000	0.000	0.000
328	A	333	MET	0	-0.007	-0.015	18.762	0.006	0.006	0.000	0.000	0.000	0.000
329	A	334	GLY	0	0.012	0.010	16.383	0.006	0.006	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.887	-0.931	17.394	0.061	0.061	0.000	0.000	0.000	0.000
331	A	336	PRO	0	0.006	-0.001	15.950	-0.011	-0.011	0.000	0.000	0.000	0.000
332	A	337	VAL	0	-0.057	-0.020	15.312	-0.017	-0.017	0.000	0.000	0.000	0.000
333	A	338	GLN	0	-0.011	-0.015	17.494	0.010	0.010	0.000	0.000	0.000	0.000
334	A	339	SER	0	-0.012	-0.007	19.325	-0.016	-0.016	0.000	0.000	0.000	0.000
335	A	340	TRP	0	-0.039	-0.015	20.392	0.004	0.004	0.000	0.000	0.000	0.000
336	A	341	LYS	1	0.961	0.963	23.614	0.003	0.003	0.000	0.000	0.000	0.000
337	A	342	GLY	0	0.028	0.002	26.715	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	343	PRO	0	-0.024	-0.010	29.116	0.001	0.001	0.000	0.000	0.000	0.000
339	A	344	GLY	0	0.029	0.024	28.986	0.002	0.002	0.000	0.000	0.000	0.000
340	A	345	LEU	0	-0.012	0.010	23.988	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	346	PRO	0	0.058	0.023	21.640	0.005	0.005	0.000	0.000	0.000	0.000
342	A	347	ARG	1	0.950	0.971	24.864	0.011	0.011	0.000	0.000	0.000	0.000
343	A	348	ALA	0	-0.039	-0.016	26.674	0.002	0.002	0.000	0.000	0.000	0.000
344	A	349	GLY	0	0.047	0.027	27.720	0.003	0.003	0.000	0.000	0.000	0.000
345	A	350	CYS	0	-0.057	-0.028	29.989	0.001	0.001	0.000	0.000	0.000	0.000
346	A	351	SER	0	0.082	0.050	27.555	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	352	GLY	0	0.037	0.022	27.230	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	353	LEU	0	-0.040	-0.029	24.704	0.001	0.001	0.000	0.000	0.000	0.000
349	A	354	GLY	0	-0.004	-0.002	28.928	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	355	HIS	0	-0.059	0.006	26.773	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	356	PRO	0	0.043	0.003	31.885	0.002	0.002	0.000	0.000	0.000	0.000
352	A	357	ILE	0	0.046	0.004	31.280	0.002	0.002	0.000	0.000	0.000	0.000
353	A	358	GLN	0	-0.080	-0.045	34.083	0.003	0.003	0.000	0.000	0.000	0.000
354	A	359	LEU	0	-0.055	-0.029	36.953	0.001	0.001	0.000	0.000	0.000	0.000
355	A	360	NME	0	0.001	0.031	36.749	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )