FMO DATABASE

FMODB ID: 66QVZ

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	OptHSide
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	-3831001.073272
FMO2-HF: Nuclear repulsion	3716256.193003
FMO2-HF: Total energy	-114744.880269
FMO2-MP2: Total energy	-115076.237919

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.
-2.064	2.068	2.524	-2.425	-4.232	-0.002

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 : 0.003 / q_NPA : 0.000

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	0.014	-0.001	2.222	-2.971	0.797	2.523	-2.362	-3.930	-0.002
4	A	109	THR	0	-0.035	-0.021	3.771	-0.072	0.292	0.001	-0.063	-0.302	0.000
5	A	110	SER	0	0.006	0.006	5.782	0.303	0.303	0.000	0.000	0.000	0.000
6	A	111	VAL	0	-0.039	0.003	8.223	0.136	0.136	0.000	0.000	0.000	0.000
7	A	112	SER	0	0.052	0.028	10.176	-0.054	-0.054	0.000	0.000	0.000	0.000
8	A	113	GLU	-1	-0.844	-0.946	12.060	-0.305	-0.305	0.000	0.000	0.000	0.000
9	A	114	LEU	0	0.030	0.008	13.214	0.004	0.004	0.000	0.000	0.000	0.000
10	A	115	GLY	0	0.061	0.029	14.450	0.011	0.011	0.000	0.000	0.000	0.000
11	A	116	PHE	0	0.001	0.003	8.884	0.009	0.009	0.000	0.000	0.000	0.000
12	A	117	LEU	0	-0.050	-0.029	12.399	0.018	0.018	0.000	0.000	0.000	0.000
13	A	118	CYS	0	-0.043	-0.017	15.391	0.018	0.018	0.000	0.000	0.000	0.000
14	A	119	GLY	0	0.056	0.028	14.890	0.015	0.015	0.000	0.000	0.000	0.000
15	A	120	MET	0	-0.073	-0.049	11.797	0.006	0.006	0.000	0.000	0.000	0.000
16	A	121	MET	0	-0.071	-0.008	14.825	0.012	0.012	0.000	0.000	0.000	0.000
17	A	122	ARG	1	0.953	0.993	13.273	0.289	0.289	0.000	0.000	0.000	0.000
18	A	123	SER	0	0.047	0.006	18.798	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	124	ARG	1	0.912	0.938	21.658	0.123	0.123	0.000	0.000	0.000	0.000
20	A	125	GLY	0	0.012	0.005	18.207	0.001	0.001	0.000	0.000	0.000	0.000
21	A	126	LEU	0	0.082	0.054	19.203	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	127	ARG	1	0.884	0.931	20.587	0.113	0.113	0.000	0.000	0.000	0.000
23	A	128	LYS	1	0.922	0.950	21.027	0.155	0.155	0.000	0.000	0.000	0.000
24	A	129	TYR	0	0.020	0.030	17.261	0.013	0.013	0.000	0.000	0.000	0.000
25	A	130	ILE	0	0.064	0.019	20.710	0.007	0.007	0.000	0.000	0.000	0.000
26	A	131	ILE	0	-0.055	-0.044	23.929	0.008	0.008	0.000	0.000	0.000	0.000
27	A	132	SER	0	-0.028	-0.015	22.141	0.004	0.004	0.000	0.000	0.000	0.000
28	A	133	HIS	0	-0.047	-0.017	19.252	0.001	0.001	0.000	0.000	0.000	0.000
29	A	134	LEU	0	-0.045	-0.024	24.526	0.008	0.008	0.000	0.000	0.000	0.000
30	A	135	SER	0	-0.047	-0.010	27.879	0.006	0.006	0.000	0.000	0.000	0.000
31	A	136	ASP	-1	-0.826	-0.904	26.962	-0.060	-0.060	0.000	0.000	0.000	0.000
32	A	137	VAL	0	0.000	-0.015	27.230	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	138	ALA	0	-0.012	-0.006	29.032	0.000	0.000	0.000	0.000	0.000	0.000
34	A	139	LYS	1	0.863	0.923	20.898	0.107	0.107	0.000	0.000	0.000	0.000
35	A	140	LEU	0	-0.019	-0.013	23.057	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	141	ARG	1	0.826	0.891	25.416	0.049	0.049	0.000	0.000	0.000	0.000
37	A	142	GLU	-1	-0.914	-0.948	25.994	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	143	GLU	-1	-0.842	-0.911	21.164	-0.107	-0.107	0.000	0.000	0.000	0.000
39	A	144	VAL	0	-0.050	-0.037	22.130	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	145	PRO	0	0.007	0.009	23.203	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	146	ALA	0	0.028	0.015	22.353	0.002	0.002	0.000	0.000	0.000	0.000
42	A	147	ALA	0	-0.014	-0.013	18.388	0.000	0.000	0.000	0.000	0.000	0.000
43	A	148	LEU	0	-0.004	0.000	19.701	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	149	LYS	1	0.874	0.925	22.361	0.042	0.042	0.000	0.000	0.000	0.000
45	A	150	GLY	0	-0.047	-0.006	18.728	0.007	0.007	0.000	0.000	0.000	0.000
46	A	151	ALA	0	-0.026	-0.013	17.753	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	152	PRO	0	0.019	0.004	18.055	0.013	0.013	0.000	0.000	0.000	0.000
48	A	153	LYS	1	0.908	0.936	21.004	0.070	0.070	0.000	0.000	0.000	0.000
49	A	154	PRO	0	0.081	0.045	23.586	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	155	ALA	0	0.066	0.029	25.002	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	156	LYS	1	0.909	0.938	24.411	0.096	0.096	0.000	0.000	0.000	0.000
52	A	157	LEU	0	0.001	0.021	20.669	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	158	VAL	0	0.039	0.004	24.608	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	159	LEU	0	-0.013	0.000	27.064	0.000	0.000	0.000	0.000	0.000	0.000
55	A	160	GLU	-1	-0.848	-0.893	24.066	-0.115	-0.115	0.000	0.000	0.000	0.000
56	A	161	CYS	0	-0.131	-0.052	24.098	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	162	ILE	0	0.024	0.024	26.610	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	163	GLY	0	0.015	0.015	30.036	0.000	0.000	0.000	0.000	0.000	0.000
59	A	164	ARG	1	0.877	0.908	30.670	0.071	0.071	0.000	0.000	0.000	0.000
60	A	165	PHE	0	-0.029	-0.026	29.462	0.003	0.003	0.000	0.000	0.000	0.000
61	A	166	PHE	0	0.000	0.012	33.572	0.003	0.003	0.000	0.000	0.000	0.000
62	A	167	LEU	0	0.086	0.042	35.020	0.003	0.003	0.000	0.000	0.000	0.000
63	A	168	GLN	0	-0.005	-0.023	36.945	0.000	0.000	0.000	0.000	0.000	0.000
64	A	169	GLY	0	0.011	0.032	39.377	0.002	0.002	0.000	0.000	0.000	0.000
65	A	170	SER	0	-0.034	-0.002	36.900	0.001	0.001	0.000	0.000	0.000	0.000
66	A	171	LYS	1	0.847	0.900	37.676	0.043	0.043	0.000	0.000	0.000	0.000
67	A	172	ALA	0	-0.014	-0.009	37.166	0.000	0.000	0.000	0.000	0.000	0.000
68	A	173	PHE	0	0.028	0.014	39.065	0.001	0.001	0.000	0.000	0.000	0.000
69	A	174	GLY	0	0.046	0.025	41.803	0.002	0.002	0.000	0.000	0.000	0.000
70	A	175	LYS	1	0.918	0.958	34.986	0.069	0.069	0.000	0.000	0.000	0.000
71	A	176	ALA	0	0.139	0.091	41.143	0.001	0.001	0.000	0.000	0.000	0.000
72	A	177	THR	0	-0.031	-0.018	40.067	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	178	HIS	0	-0.006	-0.009	38.054	0.001	0.001	0.000	0.000	0.000	0.000
74	A	179	MET	0	0.020	0.010	32.450	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	180	VAL	0	0.010	0.005	32.959	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	181	PRO	0	0.007	-0.011	29.950	0.001	0.001	0.000	0.000	0.000	0.000
77	A	182	SER	0	-0.033	-0.014	29.786	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	183	ARG	1	0.909	0.952	30.862	0.057	0.057	0.000	0.000	0.000	0.000
79	A	184	GLN	0	0.086	0.062	31.788	0.003	0.003	0.000	0.000	0.000	0.000
80	A	185	ALA	0	-0.001	-0.007	27.387	0.001	0.001	0.000	0.000	0.000	0.000
81	A	186	SER	0	-0.028	-0.023	29.390	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	187	LEU	0	-0.017	0.011	30.754	0.002	0.002	0.000	0.000	0.000	0.000
83	A	188	LEU	0	0.050	0.022	29.160	0.002	0.002	0.000	0.000	0.000	0.000
84	A	189	ILE	0	-0.028	-0.003	24.269	0.000	0.000	0.000	0.000	0.000	0.000
85	A	190	LEU	0	-0.019	-0.022	28.349	0.002	0.002	0.000	0.000	0.000	0.000
86	A	191	GLU	-1	-0.805	-0.883	31.445	-0.048	-0.048	0.000	0.000	0.000	0.000
87	A	192	PHE	0	0.055	-0.009	26.331	0.002	0.002	0.000	0.000	0.000	0.000
88	A	193	PHE	0	0.037	0.006	27.254	0.000	0.000	0.000	0.000	0.000	0.000
89	A	194	LEU	0	-0.005	0.015	28.936	0.003	0.003	0.000	0.000	0.000	0.000
90	A	195	LEU	0	-0.024	-0.005	30.140	0.004	0.004	0.000	0.000	0.000	0.000
91	A	196	SER	0	-0.052	-0.011	26.444	0.001	0.001	0.000	0.000	0.000	0.000
92	A	197	ASP	-1	-0.873	-0.917	28.175	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	198	CYS	0	-0.047	-0.005	26.671	0.001	0.001	0.000	0.000	0.000	0.000
94	A	199	THR	0	-0.027	-0.027	29.310	0.001	0.001	0.000	0.000	0.000	0.000
95	A	200	GLU	-1	-0.966	-0.975	30.379	-0.029	-0.029	0.000	0.000	0.000	0.000
96	A	201	MET	0	-0.026	0.008	30.204	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	202	GLU	-1	-0.838	-0.932	28.988	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	203	PRO	0	0.065	0.015	32.006	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	204	SER	0	-0.018	0.014	32.575	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	205	VAL	0	0.026	0.001	29.528	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	206	LYS	1	0.787	0.879	32.781	0.034	0.034	0.000	0.000	0.000	0.000
102	A	207	GLU	-1	-0.777	-0.898	35.728	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	208	GLU	-1	-0.863	-0.907	32.634	-0.064	-0.064	0.000	0.000	0.000	0.000
104	A	209	ALA	0	-0.001	-0.015	34.132	0.000	0.000	0.000	0.000	0.000	0.000
105	A	210	ASP	-1	-0.825	-0.895	36.014	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	211	LEU	0	0.046	0.017	39.314	0.001	0.001	0.000	0.000	0.000	0.000
107	A	212	ALA	0	-0.042	-0.024	36.819	0.000	0.000	0.000	0.000	0.000	0.000
108	A	213	ALA	0	0.044	0.011	38.894	0.001	0.001	0.000	0.000	0.000	0.000
109	A	214	VAL	0	-0.015	-0.004	40.812	0.002	0.002	0.000	0.000	0.000	0.000
110	A	215	THR	0	-0.078	-0.050	41.263	0.001	0.001	0.000	0.000	0.000	0.000
111	A	216	TRP	0	-0.019	-0.009	36.933	0.000	0.000	0.000	0.000	0.000	0.000
112	A	217	ARG	1	0.881	0.940	42.797	0.030	0.030	0.000	0.000	0.000	0.000
113	A	218	LYS	1	0.932	0.968	46.023	0.036	0.036	0.000	0.000	0.000	0.000
114	A	219	ARG	1	0.716	0.835	41.850	0.044	0.044	0.000	0.000	0.000	0.000
115	A	220	LEU	0	0.005	-0.003	44.391	0.001	0.001	0.000	0.000	0.000	0.000
116	A	221	ILE	0	-0.023	-0.018	47.791	0.001	0.001	0.000	0.000	0.000	0.000
117	A	222	ASN	0	-0.075	-0.046	50.081	0.001	0.001	0.000	0.000	0.000	0.000
118	A	223	GLU	-1	-0.820	-0.873	46.457	-0.040	-0.040	0.000	0.000	0.000	0.000
119	A	224	GLY	0	0.018	0.022	51.167	0.000	0.000	0.000	0.000	0.000	0.000
120	A	225	GLY	0	-0.035	-0.007	52.356	0.001	0.001	0.000	0.000	0.000	0.000
121	A	226	VAL	0	-0.027	-0.024	47.931	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	227	SER	0	-0.019	-0.018	49.829	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	228	ASN	0	0.015	0.014	51.614	0.001	0.001	0.000	0.000	0.000	0.000
124	A	229	ALA	0	0.050	0.022	46.197	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	230	SER	0	-0.082	-0.053	43.226	0.001	0.001	0.000	0.000	0.000	0.000
126	A	231	ASP	-1	-0.754	-0.865	43.363	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	232	ILE	0	-0.050	-0.041	38.039	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	233	ASP	-1	-0.769	-0.868	40.145	-0.046	-0.046	0.000	0.000	0.000	0.000
129	A	234	ALA	0	0.040	0.024	41.533	0.000	0.000	0.000	0.000	0.000	0.000
130	A	235	ARG	1	0.823	0.900	37.663	0.042	0.042	0.000	0.000	0.000	0.000
131	A	236	GLY	0	0.005	-0.019	37.219	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	237	LEU	0	-0.025	-0.008	37.808	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	238	LEU	0	-0.014	0.001	40.067	0.001	0.001	0.000	0.000	0.000	0.000
134	A	239	LEU	0	0.067	0.020	34.859	0.001	0.001	0.000	0.000	0.000	0.000
135	A	240	LEU	0	-0.034	-0.007	34.771	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	241	VAL	0	0.008	-0.001	36.793	0.000	0.000	0.000	0.000	0.000	0.000
137	A	242	ALA	0	-0.049	-0.003	37.878	0.002	0.002	0.000	0.000	0.000	0.000
138	A	243	SER	0	-0.003	0.009	33.183	0.001	0.001	0.000	0.000	0.000	0.000
139	A	244	PHE	0	-0.043	-0.044	30.634	0.000	0.000	0.000	0.000	0.000	0.000
140	A	245	GLY	0	0.023	0.014	36.100	0.001	0.001	0.000	0.000	0.000	0.000
141	A	246	ILE	0	-0.056	-0.034	39.832	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	247	PRO	0	0.027	0.024	42.326	0.001	0.001	0.000	0.000	0.000	0.000
143	A	248	ALA	0	0.000	0.001	44.573	0.001	0.001	0.000	0.000	0.000	0.000
144	A	249	LEU	0	0.001	-0.018	47.774	0.001	0.001	0.000	0.000	0.000	0.000
145	A	250	PHE	0	-0.029	-0.005	43.838	0.000	0.000	0.000	0.000	0.000	0.000
146	A	251	ARG	1	0.915	0.945	48.783	0.025	0.025	0.000	0.000	0.000	0.000
147	A	252	ASN	0	0.034	-0.012	50.703	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	253	GLU	-1	-0.858	-0.903	51.705	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	254	ASP	-1	-0.746	-0.868	48.991	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	255	LEU	0	0.037	0.015	45.776	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	256	ARG	1	0.949	0.978	48.062	0.021	0.021	0.000	0.000	0.000	0.000
152	A	257	ASN	0	0.010	-0.004	49.745	0.000	0.000	0.000	0.000	0.000	0.000
153	A	258	LEU	0	0.014	0.019	43.986	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	259	ILE	0	-0.009	-0.003	45.498	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	260	ARG	1	0.896	0.940	46.619	0.025	0.025	0.000	0.000	0.000	0.000
156	A	261	LEU	0	-0.051	-0.021	47.302	0.000	0.000	0.000	0.000	0.000	0.000
157	A	262	SER	0	-0.014	-0.005	42.090	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	263	CYS	0	-0.002	0.014	42.598	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	264	PRO	0	0.042	0.018	42.576	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	265	LYS	1	0.823	0.876	42.183	0.020	0.020	0.000	0.000	0.000	0.000
161	A	266	GLU	-1	-0.835	-0.882	39.715	-0.037	-0.037	0.000	0.000	0.000	0.000
162	A	267	ILE	0	-0.042	-0.028	36.367	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	268	SER	0	0.004	0.001	38.623	0.000	0.000	0.000	0.000	0.000	0.000
164	A	269	ASP	-1	-0.881	-0.937	36.693	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	270	ALA	0	-0.025	-0.026	34.429	0.001	0.001	0.000	0.000	0.000	0.000
166	A	271	LEU	0	-0.022	-0.011	35.845	0.000	0.000	0.000	0.000	0.000	0.000
167	A	272	ARG	1	0.885	0.938	38.880	0.022	0.022	0.000	0.000	0.000	0.000
168	A	273	ARG	1	0.847	0.921	31.744	0.035	0.035	0.000	0.000	0.000	0.000
169	A	274	SER	0	-0.027	-0.009	37.188	0.001	0.001	0.000	0.000	0.000	0.000
170	A	275	ARG	1	0.957	0.968	36.130	0.029	0.029	0.000	0.000	0.000	0.000
171	A	276	PHE	0	-0.031	-0.005	36.526	0.002	0.002	0.000	0.000	0.000	0.000
172	A	277	LEU	0	0.017	-0.006	41.337	0.001	0.001	0.000	0.000	0.000	0.000
173	A	278	LEU	0	-0.013	-0.004	42.135	0.001	0.001	0.000	0.000	0.000	0.000
174	A	279	ALA	0	-0.007	0.014	44.475	0.001	0.001	0.000	0.000	0.000	0.000
175	A	280	ARG	1	0.867	0.927	46.091	0.024	0.024	0.000	0.000	0.000	0.000
176	A	281	VAL	0	0.021	0.007	46.042	0.001	0.001	0.000	0.000	0.000	0.000
177	A	282	PRO	0	0.018	0.002	48.617	0.001	0.001	0.000	0.000	0.000	0.000
178	A	283	ASP	-1	-0.841	-0.904	51.506	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	284	VAL	0	-0.046	-0.020	49.884	0.000	0.000	0.000	0.000	0.000	0.000
180	A	285	ILE	0	0.028	0.017	50.759	0.000	0.000	0.000	0.000	0.000	0.000
181	A	286	GLN	0	-0.018	-0.011	54.437	0.001	0.001	0.000	0.000	0.000	0.000
182	A	287	GLY	0	0.001	-0.004	56.289	0.001	0.001	0.000	0.000	0.000	0.000
183	A	288	MET	0	-0.042	-0.023	53.839	0.000	0.000	0.000	0.000	0.000	0.000
184	A	289	ILE	0	-0.005	-0.002	57.886	0.000	0.000	0.000	0.000	0.000	0.000
185	A	290	LYS	1	0.890	0.948	60.310	0.013	0.013	0.000	0.000	0.000	0.000
186	A	291	ASN	0	-0.045	-0.027	60.175	0.000	0.000	0.000	0.000	0.000	0.000
187	A	292	GLN	0	0.017	0.026	62.311	0.000	0.000	0.000	0.000	0.000	0.000
188	A	293	MET	0	-0.038	-0.009	56.883	0.000	0.000	0.000	0.000	0.000	0.000
189	A	294	ASN	0	0.016	0.011	58.652	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	295	VAL	0	0.058	0.033	57.633	0.000	0.000	0.000	0.000	0.000	0.000
191	A	296	GLU	-1	-0.842	-0.935	54.924	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	297	ALA	0	-0.052	-0.025	53.995	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	298	VAL	0	0.001	-0.007	54.150	0.000	0.000	0.000	0.000	0.000	0.000
194	A	299	ASP	-1	-0.758	-0.853	51.328	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	300	PHE	0	-0.045	-0.028	49.774	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	301	ALA	0	-0.009	-0.014	49.243	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	302	TYR	0	0.050	0.026	49.930	0.000	0.000	0.000	0.000	0.000	0.000
198	A	303	THR	0	-0.021	-0.021	44.893	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	304	PHE	0	-0.070	-0.056	42.783	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	305	GLY	0	-0.037	0.007	45.571	0.000	0.000	0.000	0.000	0.000	0.000
201	A	306	LEU	0	-0.036	-0.017	46.753	0.001	0.001	0.000	0.000	0.000	0.000
202	A	307	GLU	-1	-0.810	-0.919	49.411	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	308	GLU	-1	-0.906	-0.964	51.265	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	309	LYS	1	0.850	0.940	50.582	0.014	0.014	0.000	0.000	0.000	0.000
205	A	310	PHE	0	-0.002	-0.008	52.472	0.000	0.000	0.000	0.000	0.000	0.000
206	A	311	PRO	0	-0.009	0.005	56.659	0.000	0.000	0.000	0.000	0.000	0.000
207	A	312	ILE	0	0.055	0.027	54.574	0.000	0.000	0.000	0.000	0.000	0.000
208	A	313	TRP	0	0.043	0.029	59.081	0.000	0.000	0.000	0.000	0.000	0.000
209	A	314	LYS	1	0.959	0.962	62.542	0.008	0.008	0.000	0.000	0.000	0.000
210	A	315	ILE	0	0.005	0.016	58.804	0.000	0.000	0.000	0.000	0.000	0.000
211	A	316	LEU	0	0.073	0.036	58.713	0.000	0.000	0.000	0.000	0.000	0.000
212	A	317	THR	0	-0.040	-0.013	62.713	0.000	0.000	0.000	0.000	0.000	0.000
213	A	318	SER	0	-0.014	-0.013	66.205	0.000	0.000	0.000	0.000	0.000	0.000
214	A	319	PHE	0	0.004	0.004	63.956	0.000	0.000	0.000	0.000	0.000	0.000
215	A	320	LEU	0	0.051	0.028	64.853	0.000	0.000	0.000	0.000	0.000	0.000
216	A	321	ARG	1	0.896	0.936	67.801	0.009	0.009	0.000	0.000	0.000	0.000
217	A	322	GLU	-1	-0.892	-0.927	69.664	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	323	HIS	0	0.045	0.003	67.018	0.000	0.000	0.000	0.000	0.000	0.000
219	A	324	LYS	1	0.823	0.935	70.843	0.008	0.008	0.000	0.000	0.000	0.000
220	A	325	GLU	-1	-0.974	-1.003	73.573	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	326	GLU	-1	-0.816	-0.885	72.783	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	327	TRP	0	-0.082	-0.045	73.978	0.000	0.000	0.000	0.000	0.000	0.000
223	A	328	LYS	1	0.934	0.958	75.949	0.008	0.008	0.000	0.000	0.000	0.000
224	A	329	ARG	1	0.861	0.923	76.660	0.010	0.010	0.000	0.000	0.000	0.000
225	A	330	THR	0	-0.026	-0.010	77.841	0.000	0.000	0.000	0.000	0.000	0.000
226	A	331	ARG	1	0.765	0.864	78.198	0.009	0.009	0.000	0.000	0.000	0.000
227	A	332	GLU	-1	-0.941	-0.964	81.821	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	333	GLU	-1	-0.896	-0.933	83.607	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	334	ASP	-1	-0.838	-0.921	84.756	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	335	SER	0	-0.134	-0.067	82.815	0.000	0.000	0.000	0.000	0.000	0.000
231	A	336	PRO	0	0.046	0.022	82.395	0.000	0.000	0.000	0.000	0.000	0.000
232	A	337	ILE	0	0.055	0.016	78.193	0.000	0.000	0.000	0.000	0.000	0.000
233	A	338	ARG	1	0.884	0.921	78.131	0.009	0.009	0.000	0.000	0.000	0.000
234	A	339	LEU	0	0.034	0.033	78.273	0.000	0.000	0.000	0.000	0.000	0.000
235	A	340	LYS	1	0.835	0.909	73.545	0.011	0.011	0.000	0.000	0.000	0.000
236	A	341	LYS	1	0.971	0.989	73.883	0.012	0.012	0.000	0.000	0.000	0.000
237	A	342	ALA	0	0.045	0.026	73.230	0.000	0.000	0.000	0.000	0.000	0.000
238	A	343	ASN	0	-0.021	-0.028	73.397	0.000	0.000	0.000	0.000	0.000	0.000
239	A	344	GLU	-1	-0.899	-0.959	69.742	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	345	ASN	0	-0.036	-0.011	68.921	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	346	TYR	0	0.019	0.002	68.399	0.000	0.000	0.000	0.000	0.000	0.000
242	A	347	LEU	0	-0.010	-0.004	66.776	0.000	0.000	0.000	0.000	0.000	0.000
243	A	348	SER	0	0.002	0.008	64.471	0.000	0.000	0.000	0.000	0.000	0.000
244	A	349	ALA	0	0.052	0.030	64.043	0.000	0.000	0.000	0.000	0.000	0.000
245	A	350	MET	0	-0.026	0.000	63.658	0.000	0.000	0.000	0.000	0.000	0.000
246	A	351	LYS	1	0.876	0.940	61.876	0.012	0.012	0.000	0.000	0.000	0.000
247	A	352	SER	0	-0.083	-0.046	59.652	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	353	VAL	0	0.029	0.002	58.772	0.000	0.000	0.000	0.000	0.000	0.000
249	A	354	THR	0	-0.042	-0.019	58.939	0.000	0.000	0.000	0.000	0.000	0.000
250	A	355	ARG	1	0.979	0.988	55.985	0.016	0.016	0.000	0.000	0.000	0.000
251	A	356	CYS	0	-0.061	-0.006	54.250	0.000	0.000	0.000	0.000	0.000	0.000
252	A	357	LEU	0	0.020	-0.011	53.894	0.000	0.000	0.000	0.000	0.000	0.000
253	A	358	GLU	-1	-0.907	-0.969	54.092	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	359	ASP	-1	-0.893	-0.921	50.704	-0.021	-0.021	0.000	0.000	0.000	0.000
255	A	360	HIS	0	-0.111	-0.070	48.688	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	361	ARG	1	0.896	0.952	44.348	0.019	0.019	0.000	0.000	0.000	0.000
257	A	362	VAL	0	0.007	0.019	51.817	0.001	0.001	0.000	0.000	0.000	0.000
258	A	363	ASP	-1	-0.838	-0.928	54.792	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	364	PRO	0	0.052	0.003	58.011	0.000	0.000	0.000	0.000	0.000	0.000
260	A	365	SER	0	-0.017	-0.015	60.448	0.000	0.000	0.000	0.000	0.000	0.000
261	A	366	LYS	1	0.883	0.942	59.352	0.007	0.007	0.000	0.000	0.000	0.000
262	A	367	LEU	0	0.003	0.008	57.717	0.000	0.000	0.000	0.000	0.000	0.000
263	A	368	LEU	0	-0.013	-0.021	60.963	0.000	0.000	0.000	0.000	0.000	0.000
264	A	369	SER	0	-0.011	0.017	64.088	0.000	0.000	0.000	0.000	0.000	0.000
265	A	370	GLY	0	-0.025	-0.013	66.345	0.000	0.000	0.000	0.000	0.000	0.000
266	A	371	TRP	0	-0.078	-0.047	67.455	0.000	0.000	0.000	0.000	0.000	0.000
267	A	372	HIS	0	0.049	0.023	68.162	0.000	0.000	0.000	0.000	0.000	0.000
268	A	373	ILE	0	0.026	0.000	62.979	0.000	0.000	0.000	0.000	0.000	0.000
269	A	374	ASP	-1	-0.842	-0.898	64.217	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	375	GLU	-1	-0.932	-0.967	66.910	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	376	LYS	1	0.856	0.901	70.236	0.008	0.008	0.000	0.000	0.000	0.000
272	A	377	ILE	0	0.016	0.001	64.703	0.000	0.000	0.000	0.000	0.000	0.000
273	A	378	ILE	0	0.057	0.031	68.615	0.000	0.000	0.000	0.000	0.000	0.000
274	A	379	GLN	0	-0.013	0.020	70.885	0.000	0.000	0.000	0.000	0.000	0.000
275	A	380	LEU	0	0.005	-0.010	71.550	0.000	0.000	0.000	0.000	0.000	0.000
276	A	381	GLU	-1	-0.843	-0.919	67.327	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	382	LYS	1	0.963	0.978	72.314	0.007	0.007	0.000	0.000	0.000	0.000
278	A	383	GLU	-1	-0.762	-0.863	75.338	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	384	MET	0	-0.035	-0.020	71.352	0.000	0.000	0.000	0.000	0.000	0.000
280	A	385	ALA	0	0.013	0.021	75.090	0.000	0.000	0.000	0.000	0.000	0.000
281	A	386	ASP	-1	-0.949	-0.973	76.763	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	387	LEU	0	-0.098	-0.067	79.046	0.000	0.000	0.000	0.000	0.000	0.000
283	A	388	ASP	-1	-0.798	-0.872	75.389	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	389	LYS	1	0.902	0.949	79.059	0.008	0.008	0.000	0.000	0.000	0.000
285	A	390	LYS	1	0.904	0.959	81.836	0.008	0.008	0.000	0.000	0.000	0.000
286	A	391	MET	0	-0.017	0.016	81.410	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)