FMO DATABASE

FMODB ID: ZYQ5N

Calculation Name: 5CH6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CH6

Chain ID: A

ChEMBL ID:

UniProt ID: A0A182

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3837404.701103
FMO2-HF: Nuclear repulsion	3722657.941862
FMO2-HF: Total energy	-114746.759241
FMO2-MP2: Total energy	-115077.908339

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:106:PRO)

Summations of interaction energy for fragment #1(A:106:PRO)

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.
-2.532	2.323	1.238	-2.2	-3.891	-0.009

Interaction energy analysis for fragmet #1(A:106:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.007

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	108	GLN	0	-0.016	-0.007	2.760	-3.700	0.767	1.236	-2.120	-3.582	-0.009
4	A	109	THR	0	-0.005	-0.009	3.661	0.120	0.508	0.002	-0.080	-0.309	0.000
5	A	110	SER	0	-0.027	0.003	5.950	0.325	0.325	0.000	0.000	0.000	0.000
6	A	111	VAL	0	-0.023	-0.004	8.863	0.147	0.147	0.000	0.000	0.000	0.000
7	A	112	SER	0	0.052	0.028	10.633	-0.075	-0.075	0.000	0.000	0.000	0.000
8	A	113	GLU	-1	-0.854	-0.943	12.344	-0.340	-0.340	0.000	0.000	0.000	0.000
9	A	114	LEU	0	0.021	0.004	13.271	0.006	0.006	0.000	0.000	0.000	0.000
10	A	115	GLY	0	0.078	0.043	15.011	0.019	0.019	0.000	0.000	0.000	0.000
11	A	116	PHE	0	0.015	0.004	9.221	0.011	0.011	0.000	0.000	0.000	0.000
12	A	117	LEU	0	-0.067	-0.043	12.713	0.020	0.020	0.000	0.000	0.000	0.000
13	A	118	CYS	0	-0.030	-0.010	15.706	0.024	0.024	0.000	0.000	0.000	0.000
14	A	119	GLY	0	0.056	0.027	15.171	0.018	0.018	0.000	0.000	0.000	0.000
15	A	120	MET	0	-0.055	-0.033	11.555	0.020	0.020	0.000	0.000	0.000	0.000
16	A	121	MET	0	-0.027	-0.008	14.914	0.000	0.000	0.000	0.000	0.000	0.000
17	A	122	ARG	1	0.913	0.971	13.496	0.299	0.299	0.000	0.000	0.000	0.000
18	A	123	SER	0	0.045	-0.003	18.829	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	124	ARG	1	0.934	0.956	21.787	0.135	0.135	0.000	0.000	0.000	0.000
20	A	125	GLY	0	0.011	0.011	18.323	0.002	0.002	0.000	0.000	0.000	0.000
21	A	126	LEU	0	0.068	0.035	19.323	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	127	ARG	1	0.885	0.929	20.491	0.120	0.120	0.000	0.000	0.000	0.000
23	A	128	LYS	1	0.907	0.950	20.708	0.177	0.177	0.000	0.000	0.000	0.000
24	A	129	TYR	0	0.040	0.027	17.078	0.014	0.014	0.000	0.000	0.000	0.000
25	A	130	ILE	0	0.055	0.025	20.663	0.007	0.007	0.000	0.000	0.000	0.000
26	A	131	ILE	0	-0.051	-0.040	23.905	0.008	0.008	0.000	0.000	0.000	0.000
27	A	132	SER	0	-0.056	-0.028	21.829	0.004	0.004	0.000	0.000	0.000	0.000
28	A	133	HIS	0	-0.016	-0.006	19.340	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	134	LEU	0	-0.050	-0.025	24.724	0.010	0.010	0.000	0.000	0.000	0.000
30	A	135	SER	0	-0.025	-0.014	27.802	0.007	0.007	0.000	0.000	0.000	0.000
31	A	136	ASP	-1	-0.836	-0.909	26.607	-0.074	-0.074	0.000	0.000	0.000	0.000
32	A	137	VAL	0	-0.016	-0.021	27.301	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	138	ALA	0	-0.017	0.000	29.395	0.002	0.002	0.000	0.000	0.000	0.000
34	A	139	LYS	1	0.879	0.923	20.767	0.130	0.130	0.000	0.000	0.000	0.000
35	A	140	LEU	0	-0.030	-0.022	23.140	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	141	ARG	1	0.815	0.889	25.582	0.054	0.054	0.000	0.000	0.000	0.000
37	A	142	GLU	-1	-0.914	-0.936	25.991	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	143	GLU	-1	-0.828	-0.908	21.032	-0.126	-0.126	0.000	0.000	0.000	0.000
39	A	144	VAL	0	-0.034	-0.020	22.201	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	145	PRO	0	-0.021	-0.010	23.570	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	146	ALA	0	0.021	0.018	22.786	0.005	0.005	0.000	0.000	0.000	0.000
42	A	147	ALA	0	-0.009	-0.009	19.052	0.002	0.002	0.000	0.000	0.000	0.000
43	A	148	LEU	0	-0.015	-0.013	20.461	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	149	LYS	1	0.850	0.920	22.899	0.035	0.035	0.000	0.000	0.000	0.000
45	A	150	GLY	0	0.018	0.020	19.453	0.011	0.011	0.000	0.000	0.000	0.000
46	A	151	ALA	0	-0.053	-0.021	18.581	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	152	PRO	0	0.002	-0.011	18.407	0.014	0.014	0.000	0.000	0.000	0.000
48	A	153	LYS	1	0.876	0.912	21.287	0.058	0.058	0.000	0.000	0.000	0.000
49	A	154	PRO	0	0.064	0.042	23.826	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	155	ALA	0	0.066	0.022	25.089	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	156	LYS	1	0.858	0.919	24.807	0.090	0.090	0.000	0.000	0.000	0.000
52	A	157	LEU	0	-0.019	0.013	20.658	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	158	VAL	0	0.046	0.012	24.474	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	159	LEU	0	0.007	0.021	27.002	0.000	0.000	0.000	0.000	0.000	0.000
55	A	160	GLU	-1	-0.822	-0.870	24.052	-0.116	-0.116	0.000	0.000	0.000	0.000
56	A	161	CYS	0	-0.122	-0.059	23.969	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	162	ILE	0	0.022	0.035	26.381	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	163	GLY	0	0.017	0.017	29.958	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	164	ARG	1	0.840	0.882	30.684	0.071	0.071	0.000	0.000	0.000	0.000
60	A	165	PHE	0	-0.020	-0.020	29.689	0.004	0.004	0.000	0.000	0.000	0.000
61	A	166	PHE	0	0.041	0.021	33.623	0.003	0.003	0.000	0.000	0.000	0.000
62	A	167	LEU	0	0.055	0.040	34.962	0.003	0.003	0.000	0.000	0.000	0.000
63	A	168	GLN	0	0.002	-0.021	37.078	0.000	0.000	0.000	0.000	0.000	0.000
64	A	169	GLY	0	0.054	0.030	39.437	0.002	0.002	0.000	0.000	0.000	0.000
65	A	170	SER	0	-0.080	-0.016	36.587	0.001	0.001	0.000	0.000	0.000	0.000
66	A	171	LYS	1	0.902	0.935	37.885	0.046	0.046	0.000	0.000	0.000	0.000
67	A	172	ALA	0	-0.004	-0.002	36.937	0.001	0.001	0.000	0.000	0.000	0.000
68	A	173	PHE	0	0.047	0.018	39.022	0.001	0.001	0.000	0.000	0.000	0.000
69	A	174	GLY	0	0.049	0.037	41.477	0.002	0.002	0.000	0.000	0.000	0.000
70	A	175	LYS	1	0.830	0.909	35.261	0.073	0.073	0.000	0.000	0.000	0.000
71	A	176	ALA	0	0.076	0.048	41.143	0.001	0.001	0.000	0.000	0.000	0.000
72	A	177	THR	0	0.000	-0.018	40.156	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	178	HIS	0	0.030	0.038	38.264	0.001	0.001	0.000	0.000	0.000	0.000
74	A	179	MET	0	0.031	-0.006	32.827	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	180	VAL	0	0.011	0.024	32.816	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	181	PRO	0	0.024	0.003	29.636	0.001	0.001	0.000	0.000	0.000	0.000
77	A	182	SER	0	0.005	-0.003	29.413	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	183	ARG	1	0.864	0.930	30.463	0.062	0.062	0.000	0.000	0.000	0.000
79	A	184	GLN	0	0.077	0.053	31.758	0.004	0.004	0.000	0.000	0.000	0.000
80	A	185	ALA	0	0.003	0.000	27.129	0.001	0.001	0.000	0.000	0.000	0.000
81	A	186	SER	0	-0.038	-0.031	29.051	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	187	LEU	0	-0.028	-0.006	30.716	0.003	0.003	0.000	0.000	0.000	0.000
83	A	188	LEU	0	0.031	0.016	29.340	0.002	0.002	0.000	0.000	0.000	0.000
84	A	189	ILE	0	-0.010	0.004	24.599	0.000	0.000	0.000	0.000	0.000	0.000
85	A	190	LEU	0	-0.021	-0.010	28.618	0.002	0.002	0.000	0.000	0.000	0.000
86	A	191	GLU	-1	-0.791	-0.881	31.840	-0.051	-0.051	0.000	0.000	0.000	0.000
87	A	192	PHE	0	0.049	-0.008	26.714	0.003	0.003	0.000	0.000	0.000	0.000
88	A	193	PHE	0	0.025	0.003	27.635	0.001	0.001	0.000	0.000	0.000	0.000
89	A	194	LEU	0	-0.024	0.012	29.338	0.005	0.005	0.000	0.000	0.000	0.000
90	A	195	LEU	0	-0.020	-0.010	30.528	0.004	0.004	0.000	0.000	0.000	0.000
91	A	196	SER	0	-0.034	-0.016	26.701	0.002	0.002	0.000	0.000	0.000	0.000
92	A	197	ASP	-1	-0.872	-0.921	28.420	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	198	CYS	0	-0.055	-0.017	27.060	0.002	0.002	0.000	0.000	0.000	0.000
94	A	199	THR	0	-0.051	-0.028	29.656	0.001	0.001	0.000	0.000	0.000	0.000
95	A	200	GLU	-1	-0.920	-0.947	30.787	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	201	MET	0	-0.057	-0.030	30.701	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	202	GLU	-1	-0.802	-0.888	29.471	-0.035	-0.035	0.000	0.000	0.000	0.000
98	A	203	PRO	0	0.065	0.023	32.430	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	204	SER	0	-0.015	0.006	33.259	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	205	VAL	0	0.030	0.006	29.713	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	206	LYS	1	0.800	0.883	33.030	0.029	0.029	0.000	0.000	0.000	0.000
102	A	207	GLU	-1	-0.787	-0.901	35.911	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	208	GLU	-1	-0.861	-0.900	32.505	-0.063	-0.063	0.000	0.000	0.000	0.000
104	A	209	ALA	0	-0.001	-0.011	34.517	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	210	ASP	-1	-0.823	-0.897	36.403	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	211	LEU	0	0.057	0.024	39.548	0.001	0.001	0.000	0.000	0.000	0.000
107	A	212	ALA	0	-0.030	-0.004	36.797	0.000	0.000	0.000	0.000	0.000	0.000
108	A	213	ALA	0	0.034	0.014	38.893	0.000	0.000	0.000	0.000	0.000	0.000
109	A	214	VAL	0	-0.007	-0.011	41.126	0.001	0.001	0.000	0.000	0.000	0.000
110	A	215	THR	0	-0.086	-0.063	41.146	0.000	0.000	0.000	0.000	0.000	0.000
111	A	216	TRP	0	-0.015	-0.006	36.887	0.000	0.000	0.000	0.000	0.000	0.000
112	A	217	ARG	1	0.808	0.887	42.716	0.029	0.029	0.000	0.000	0.000	0.000
113	A	218	LYS	1	0.944	0.972	45.948	0.036	0.036	0.000	0.000	0.000	0.000
114	A	219	ARG	1	0.710	0.822	41.543	0.047	0.047	0.000	0.000	0.000	0.000
115	A	220	LEU	0	0.017	0.006	44.566	0.001	0.001	0.000	0.000	0.000	0.000
116	A	221	ILE	0	-0.045	-0.027	47.862	0.001	0.001	0.000	0.000	0.000	0.000
117	A	222	ASN	0	-0.062	-0.039	49.916	0.001	0.001	0.000	0.000	0.000	0.000
118	A	223	GLU	-1	-0.823	-0.881	45.850	-0.042	-0.042	0.000	0.000	0.000	0.000
119	A	224	GLY	0	0.024	0.024	50.620	0.000	0.000	0.000	0.000	0.000	0.000
120	A	225	GLY	0	0.001	0.007	51.876	0.002	0.002	0.000	0.000	0.000	0.000
121	A	226	VAL	0	-0.034	-0.028	47.914	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	227	SER	0	-0.027	-0.017	49.903	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	228	ASN	0	0.036	0.017	51.581	0.001	0.001	0.000	0.000	0.000	0.000
124	A	229	ALA	0	-0.001	0.019	45.904	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	230	SER	0	-0.007	-0.032	43.454	0.001	0.001	0.000	0.000	0.000	0.000
126	A	231	ASP	-1	-0.789	-0.874	43.319	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	232	ILE	0	-0.034	-0.035	37.892	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	233	ASP	-1	-0.771	-0.845	39.654	-0.049	-0.049	0.000	0.000	0.000	0.000
129	A	234	ALA	0	0.012	0.009	41.559	0.000	0.000	0.000	0.000	0.000	0.000
130	A	235	ARG	1	0.825	0.893	37.866	0.045	0.045	0.000	0.000	0.000	0.000
131	A	236	GLY	0	0.013	-0.008	37.202	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	237	LEU	0	-0.028	-0.011	37.850	0.000	0.000	0.000	0.000	0.000	0.000
133	A	238	LEU	0	-0.001	0.004	40.380	0.001	0.001	0.000	0.000	0.000	0.000
134	A	239	LEU	0	0.052	0.020	35.188	0.001	0.001	0.000	0.000	0.000	0.000
135	A	240	LEU	0	-0.036	0.001	34.837	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	241	VAL	0	0.007	-0.014	36.946	0.001	0.001	0.000	0.000	0.000	0.000
137	A	242	ALA	0	-0.045	-0.010	38.169	0.002	0.002	0.000	0.000	0.000	0.000
138	A	243	SER	0	0.010	0.009	33.494	0.001	0.001	0.000	0.000	0.000	0.000
139	A	244	PHE	0	-0.038	-0.034	31.050	0.000	0.000	0.000	0.000	0.000	0.000
140	A	245	GLY	0	0.020	0.019	36.475	0.002	0.002	0.000	0.000	0.000	0.000
141	A	246	ILE	0	-0.036	-0.022	40.286	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	247	PRO	0	0.017	0.026	42.489	0.002	0.002	0.000	0.000	0.000	0.000
143	A	248	ALA	0	0.021	0.003	44.922	0.001	0.001	0.000	0.000	0.000	0.000
144	A	249	LEU	0	-0.009	-0.002	47.877	0.001	0.001	0.000	0.000	0.000	0.000
145	A	250	PHE	0	-0.031	-0.011	44.151	0.000	0.000	0.000	0.000	0.000	0.000
146	A	251	ARG	1	0.898	0.935	49.356	0.026	0.026	0.000	0.000	0.000	0.000
147	A	252	ASN	0	0.044	0.003	51.140	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	253	GLU	-1	-0.795	-0.867	52.293	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	254	ASP	-1	-0.720	-0.840	49.106	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	255	LEU	0	0.026	0.012	46.074	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	256	ARG	1	0.909	0.932	48.338	0.021	0.021	0.000	0.000	0.000	0.000
152	A	257	ASN	0	-0.014	0.005	50.480	0.000	0.000	0.000	0.000	0.000	0.000
153	A	258	LEU	0	0.024	0.011	44.214	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	259	ILE	0	-0.004	-0.002	45.754	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	260	ARG	1	0.856	0.916	46.864	0.026	0.026	0.000	0.000	0.000	0.000
156	A	261	LEU	0	-0.030	-0.007	46.994	0.000	0.000	0.000	0.000	0.000	0.000
157	A	262	SER	0	-0.035	-0.018	42.102	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	263	CYS	0	-0.006	0.009	42.735	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	264	PRO	0	0.030	0.007	42.723	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	265	LYS	1	0.834	0.896	42.473	0.022	0.022	0.000	0.000	0.000	0.000
161	A	266	GLU	-1	-0.842	-0.890	40.102	-0.040	-0.040	0.000	0.000	0.000	0.000
162	A	267	ILE	0	-0.029	-0.012	36.572	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	268	SER	0	0.015	0.012	38.814	0.000	0.000	0.000	0.000	0.000	0.000
164	A	269	ASP	-1	-0.846	-0.919	37.588	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	270	ALA	0	-0.046	-0.018	34.958	0.000	0.000	0.000	0.000	0.000	0.000
166	A	271	LEU	0	-0.019	-0.022	36.294	0.001	0.001	0.000	0.000	0.000	0.000
167	A	272	ARG	1	0.842	0.906	39.278	0.023	0.023	0.000	0.000	0.000	0.000
168	A	273	ARG	1	0.875	0.937	31.860	0.033	0.033	0.000	0.000	0.000	0.000
169	A	274	SER	0	-0.040	-0.018	37.426	0.002	0.002	0.000	0.000	0.000	0.000
170	A	275	ARG	1	0.958	0.972	36.706	0.025	0.025	0.000	0.000	0.000	0.000
171	A	276	PHE	0	-0.050	-0.024	36.657	0.002	0.002	0.000	0.000	0.000	0.000
172	A	277	LEU	0	0.022	0.008	41.617	0.001	0.001	0.000	0.000	0.000	0.000
173	A	278	LEU	0	0.026	0.010	42.470	0.001	0.001	0.000	0.000	0.000	0.000
174	A	279	ALA	0	-0.016	0.006	44.906	0.002	0.002	0.000	0.000	0.000	0.000
175	A	280	ARG	1	0.828	0.906	46.811	0.022	0.022	0.000	0.000	0.000	0.000
176	A	281	VAL	0	0.034	0.018	46.382	0.000	0.000	0.000	0.000	0.000	0.000
177	A	282	PRO	0	0.005	-0.003	48.918	0.001	0.001	0.000	0.000	0.000	0.000
178	A	283	ASP	-1	-0.815	-0.899	51.875	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	284	VAL	0	-0.048	-0.026	49.969	0.000	0.000	0.000	0.000	0.000	0.000
180	A	285	ILE	0	0.036	0.023	51.066	0.000	0.000	0.000	0.000	0.000	0.000
181	A	286	GLN	0	-0.029	-0.021	54.657	0.001	0.001	0.000	0.000	0.000	0.000
182	A	287	GLY	0	-0.003	0.001	56.595	0.001	0.001	0.000	0.000	0.000	0.000
183	A	288	MET	0	-0.044	-0.015	54.047	0.000	0.000	0.000	0.000	0.000	0.000
184	A	289	ILE	0	0.006	0.004	58.074	0.000	0.000	0.000	0.000	0.000	0.000
185	A	290	LYS	1	0.914	0.964	60.642	0.012	0.012	0.000	0.000	0.000	0.000
186	A	291	ASN	0	-0.072	-0.033	60.401	0.000	0.000	0.000	0.000	0.000	0.000
187	A	292	GLN	0	0.023	0.016	62.410	0.000	0.000	0.000	0.000	0.000	0.000
188	A	293	MET	0	-0.019	0.015	56.642	0.000	0.000	0.000	0.000	0.000	0.000
189	A	294	ASN	0	-0.016	-0.030	58.628	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	295	VAL	0	0.034	0.023	57.637	0.000	0.000	0.000	0.000	0.000	0.000
191	A	296	GLU	-1	-0.823	-0.930	55.093	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	297	ALA	0	-0.036	-0.020	54.044	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	298	VAL	0	0.015	0.003	54.317	0.000	0.000	0.000	0.000	0.000	0.000
194	A	299	ASP	-1	-0.774	-0.863	51.472	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	300	PHE	0	-0.028	-0.014	49.893	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	301	ALA	0	-0.001	-0.004	49.378	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	302	TYR	0	0.057	0.034	49.698	0.000	0.000	0.000	0.000	0.000	0.000
198	A	303	THR	0	-0.025	-0.031	45.322	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	304	PHE	0	-0.053	-0.048	43.178	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	305	GLY	0	-0.016	0.016	45.455	0.000	0.000	0.000	0.000	0.000	0.000
201	A	306	LEU	0	-0.060	-0.040	46.918	0.001	0.001	0.000	0.000	0.000	0.000
202	A	307	GLU	-1	-0.828	-0.931	49.699	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	308	GLU	-1	-0.904	-0.956	51.714	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	309	LYS	1	0.862	0.946	50.675	0.012	0.012	0.000	0.000	0.000	0.000
205	A	310	PHE	0	-0.002	-0.005	52.823	0.000	0.000	0.000	0.000	0.000	0.000
206	A	311	PRO	0	-0.003	0.013	57.056	0.000	0.000	0.000	0.000	0.000	0.000
207	A	312	ILE	0	0.046	0.012	55.014	0.000	0.000	0.000	0.000	0.000	0.000
208	A	313	TRP	0	0.056	0.033	59.630	0.000	0.000	0.000	0.000	0.000	0.000
209	A	314	LYS	1	0.945	0.968	62.918	0.007	0.007	0.000	0.000	0.000	0.000
210	A	315	ILE	0	-0.007	0.014	59.151	0.000	0.000	0.000	0.000	0.000	0.000
211	A	316	LEU	0	0.068	0.034	59.270	0.000	0.000	0.000	0.000	0.000	0.000
212	A	317	THR	0	-0.009	-0.002	63.273	0.000	0.000	0.000	0.000	0.000	0.000
213	A	318	SER	0	-0.016	-0.020	66.546	0.000	0.000	0.000	0.000	0.000	0.000
214	A	319	PHE	0	0.022	0.015	63.789	0.000	0.000	0.000	0.000	0.000	0.000
215	A	320	LEU	0	0.041	0.020	64.900	0.000	0.000	0.000	0.000	0.000	0.000
216	A	321	ARG	1	0.886	0.940	68.123	0.008	0.008	0.000	0.000	0.000	0.000
217	A	322	GLU	-1	-0.879	-0.927	69.896	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	323	HIS	0	0.044	0.010	66.569	0.000	0.000	0.000	0.000	0.000	0.000
219	A	324	LYS	1	0.833	0.936	71.119	0.009	0.009	0.000	0.000	0.000	0.000
220	A	325	GLU	-1	-0.974	-0.993	73.728	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	326	GLU	-1	-0.786	-0.874	73.326	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	327	TRP	0	-0.074	-0.034	74.122	0.000	0.000	0.000	0.000	0.000	0.000
223	A	328	LYS	1	0.908	0.942	76.037	0.008	0.008	0.000	0.000	0.000	0.000
224	A	329	ARG	1	0.838	0.906	76.571	0.010	0.010	0.000	0.000	0.000	0.000
225	A	330	THR	0	-0.027	-0.006	77.865	0.000	0.000	0.000	0.000	0.000	0.000
226	A	331	ARG	1	0.795	0.864	78.208	0.009	0.009	0.000	0.000	0.000	0.000
227	A	332	GLU	-1	-0.923	-0.958	81.875	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	333	GLU	-1	-0.878	-0.923	83.246	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	334	ASP	-1	-0.868	-0.930	84.894	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	335	SER	0	-0.087	-0.050	83.218	0.000	0.000	0.000	0.000	0.000	0.000
231	A	336	PRO	0	0.042	0.023	82.316	0.000	0.000	0.000	0.000	0.000	0.000
232	A	337	ILE	0	0.038	0.008	78.152	0.000	0.000	0.000	0.000	0.000	0.000
233	A	338	ARG	1	0.849	0.910	78.134	0.010	0.010	0.000	0.000	0.000	0.000
234	A	339	LEU	0	0.010	0.021	78.158	0.000	0.000	0.000	0.000	0.000	0.000
235	A	340	LYS	1	0.824	0.905	73.786	0.013	0.013	0.000	0.000	0.000	0.000
236	A	341	LYS	1	0.997	0.999	73.791	0.013	0.013	0.000	0.000	0.000	0.000
237	A	342	ALA	0	0.029	0.021	73.165	0.000	0.000	0.000	0.000	0.000	0.000
238	A	343	ASN	0	-0.026	-0.030	73.442	0.000	0.000	0.000	0.000	0.000	0.000
239	A	344	GLU	-1	-0.876	-0.957	70.177	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	345	ASN	0	-0.046	-0.014	68.939	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	346	TYR	0	0.031	0.003	68.505	0.000	0.000	0.000	0.000	0.000	0.000
242	A	347	LEU	0	-0.013	0.003	66.634	0.000	0.000	0.000	0.000	0.000	0.000
243	A	348	SER	0	-0.009	-0.003	64.721	0.000	0.000	0.000	0.000	0.000	0.000
244	A	349	ALA	0	0.033	0.022	64.002	0.000	0.000	0.000	0.000	0.000	0.000
245	A	350	MET	0	-0.036	-0.009	64.011	0.000	0.000	0.000	0.000	0.000	0.000
246	A	351	LYS	1	0.857	0.913	62.337	0.013	0.013	0.000	0.000	0.000	0.000
247	A	352	SER	0	-0.071	-0.041	59.889	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	353	VAL	0	0.016	0.006	58.941	0.000	0.000	0.000	0.000	0.000	0.000
249	A	354	THR	0	-0.018	-0.011	59.193	0.000	0.000	0.000	0.000	0.000	0.000
250	A	355	ARG	1	0.979	0.989	56.348	0.018	0.018	0.000	0.000	0.000	0.000
251	A	356	CYS	0	-0.079	-0.021	54.254	0.000	0.000	0.000	0.000	0.000	0.000
252	A	357	LEU	0	-0.003	-0.007	54.027	0.000	0.000	0.000	0.000	0.000	0.000
253	A	358	GLU	-1	-0.885	-0.959	54.280	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	359	ASP	-1	-0.887	-0.922	50.090	-0.023	-0.023	0.000	0.000	0.000	0.000
255	A	360	HIS	0	-0.084	-0.054	48.991	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	361	ARG	1	0.898	0.950	44.254	0.021	0.021	0.000	0.000	0.000	0.000
257	A	362	VAL	0	-0.021	0.006	51.917	0.001	0.001	0.000	0.000	0.000	0.000
258	A	363	ASP	-1	-0.778	-0.884	54.837	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	364	PRO	0	0.034	0.001	57.969	0.000	0.000	0.000	0.000	0.000	0.000
260	A	365	SER	0	0.022	-0.005	60.320	0.001	0.001	0.000	0.000	0.000	0.000
261	A	366	LYS	1	0.795	0.871	59.770	0.008	0.008	0.000	0.000	0.000	0.000
262	A	367	LEU	0	0.001	0.018	58.011	0.000	0.000	0.000	0.000	0.000	0.000
263	A	368	LEU	0	-0.026	-0.021	61.365	0.000	0.000	0.000	0.000	0.000	0.000
264	A	369	SER	0	0.023	0.007	64.819	0.000	0.000	0.000	0.000	0.000	0.000
265	A	370	GLY	0	-0.035	-0.002	67.129	0.000	0.000	0.000	0.000	0.000	0.000
266	A	371	TRP	0	-0.073	-0.051	67.689	0.000	0.000	0.000	0.000	0.000	0.000
267	A	372	HIS	0	0.020	0.016	68.670	0.000	0.000	0.000	0.000	0.000	0.000
268	A	373	ILE	0	0.040	0.012	63.316	0.000	0.000	0.000	0.000	0.000	0.000
269	A	374	ASP	-1	-0.851	-0.903	64.296	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	375	GLU	-1	-0.899	-0.952	66.982	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	376	LYS	1	0.850	0.911	70.525	0.009	0.009	0.000	0.000	0.000	0.000
272	A	377	ILE	0	-0.001	-0.006	64.693	0.000	0.000	0.000	0.000	0.000	0.000
273	A	378	ILE	0	0.051	0.028	68.484	0.000	0.000	0.000	0.000	0.000	0.000
274	A	379	GLN	0	-0.034	0.002	70.766	0.000	0.000	0.000	0.000	0.000	0.000
275	A	380	LEU	0	0.000	-0.006	71.189	0.000	0.000	0.000	0.000	0.000	0.000
276	A	381	GLU	-1	-0.805	-0.901	67.250	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	382	LYS	1	0.843	0.901	72.100	0.009	0.009	0.000	0.000	0.000	0.000
278	A	383	GLU	-1	-0.771	-0.860	75.104	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	384	MET	0	-0.020	-0.014	70.958	0.000	0.000	0.000	0.000	0.000	0.000
280	A	385	ALA	0	0.022	0.028	74.887	0.000	0.000	0.000	0.000	0.000	0.000
281	A	386	ASP	-1	-0.869	-0.915	76.616	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	387	LEU	0	-0.042	-0.037	78.874	0.000	0.000	0.000	0.000	0.000	0.000
283	A	388	ASP	-1	-0.806	-0.883	75.470	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	389	LYS	1	0.916	0.970	79.122	0.009	0.009	0.000	0.000	0.000	0.000
285	A	390	LYS	1	0.911	0.965	81.666	0.009	0.009	0.000	0.000	0.000	0.000
286	A	391	MET	0	-0.054	-0.019	81.216	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:106:PRO)