FMO DATABASE

FMODB ID: LNM29

Calculation Name: 2YR0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YR0

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLS0

Base Structure: X-ray

Registration Date: 2023-09-20

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3119037.395612
FMO2-HF: Nuclear repulsion	3023731.804108
FMO2-HF: Total energy	-95305.591504
FMO2-MP2: Total energy	-95590.760429

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:17:ALA)

Summations of interaction energy for fragment #1(A:17:ALA)

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.
-12.394	-9.118	0.264	-1.571	-1.968	0.011

Interaction energy analysis for fragmet #1(A:17:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.018

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	19	PRO	0	0.073	0.037	3.801	-1.157	0.343	-0.023	-0.689	-0.788	0.004
4	A	20	PRO	0	0.041	0.007	6.255	0.509	0.509	0.000	0.000	0.000	0.000
5	A	21	GLU	-1	-0.923	-0.959	8.405	0.008	0.008	0.000	0.000	0.000	0.000
6	A	22	VAL	0	0.022	0.017	7.872	0.141	0.141	0.000	0.000	0.000	0.000
7	A	23	ALA	0	0.010	0.003	6.174	0.254	0.254	0.000	0.000	0.000	0.000
8	A	24	GLY	0	0.001	-0.001	8.067	0.090	0.090	0.000	0.000	0.000	0.000
9	A	25	GLN	0	0.025	0.000	11.660	0.055	0.055	0.000	0.000	0.000	0.000
10	A	26	ILE	0	0.002	0.007	8.304	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	27	ALA	0	0.028	0.023	11.571	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	28	THR	0	0.030	0.006	13.079	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	29	ALA	0	-0.037	0.012	15.483	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	30	MET	0	-0.012	-0.013	12.353	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.018	0.004	16.744	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	32	SER	0	-0.047	-0.034	18.964	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	33	ALA	0	-0.050	-0.010	20.196	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	34	VAL	0	0.010	0.027	20.863	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	35	HIS	0	-0.040	-0.029	23.304	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	36	PRO	0	0.017	-0.002	25.612	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	37	LYS	1	0.875	0.936	28.071	-0.159	-0.159	0.000	0.000	0.000	0.000
22	A	38	GLY	0	0.021	0.015	31.055	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	39	GLU	-1	-0.869	-0.904	29.700	0.157	0.157	0.000	0.000	0.000	0.000
24	A	40	GLU	-1	-0.841	-0.924	25.247	0.188	0.188	0.000	0.000	0.000	0.000
25	A	41	PRO	0	-0.018	-0.011	22.791	0.002	0.002	0.000	0.000	0.000	0.000
26	A	42	VAL	0	-0.021	-0.011	22.182	0.002	0.002	0.000	0.000	0.000	0.000
27	A	43	PHE	0	-0.014	-0.004	17.906	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	44	LEU	0	0.026	0.020	19.550	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	45	GLU	-1	-0.830	-0.896	11.844	1.160	1.160	0.000	0.000	0.000	0.000
30	A	46	LEU	0	-0.040	-0.027	16.548	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	47	GLY	0	-0.005	0.003	14.902	0.050	0.050	0.000	0.000	0.000	0.000
32	A	48	VAL	0	-0.031	-0.014	12.153	0.139	0.139	0.000	0.000	0.000	0.000
33	A	49	GLY	0	0.061	0.034	10.493	0.243	0.243	0.000	0.000	0.000	0.000
34	A	50	THR	0	-0.008	-0.030	7.151	0.050	0.050	0.000	0.000	0.000	0.000
35	A	51	GLY	0	0.009	0.001	9.376	-0.107	-0.107	0.000	0.000	0.000	0.000
36	A	52	ARG	1	0.839	0.923	3.040	-10.725	-8.949	0.287	-0.882	-1.180	0.007
37	A	53	ILE	0	-0.027	-0.023	5.853	-0.068	-0.068	0.000	0.000	0.000	0.000
38	A	54	ALA	0	0.061	0.042	8.479	-0.252	-0.252	0.000	0.000	0.000	0.000
39	A	55	LEU	0	0.019	0.007	8.613	-0.169	-0.169	0.000	0.000	0.000	0.000
40	A	56	PRO	0	0.003	0.011	8.214	-0.194	-0.194	0.000	0.000	0.000	0.000
41	A	57	LEU	0	-0.029	-0.013	11.009	-0.129	-0.129	0.000	0.000	0.000	0.000
42	A	58	ILE	0	0.007	0.004	13.423	-0.080	-0.080	0.000	0.000	0.000	0.000
43	A	59	ALA	0	-0.015	-0.008	13.265	-0.066	-0.066	0.000	0.000	0.000	0.000
44	A	60	ARG	1	0.825	0.910	13.741	-0.349	-0.349	0.000	0.000	0.000	0.000
45	A	61	GLY	0	0.013	0.017	17.415	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	62	TYR	0	-0.044	-0.023	16.955	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	63	ARG	1	0.880	0.953	19.188	-0.192	-0.192	0.000	0.000	0.000	0.000
48	A	64	TYR	0	-0.018	-0.054	13.168	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	65	ILE	0	0.008	0.015	19.002	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	66	ALA	0	0.001	-0.002	15.618	0.041	0.041	0.000	0.000	0.000	0.000
51	A	67	LEU	0	0.008	0.009	17.260	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	68	ASP	-1	-0.794	-0.913	14.503	0.669	0.669	0.000	0.000	0.000	0.000
53	A	69	ALA	0	0.018	0.010	17.676	-0.047	-0.047	0.000	0.000	0.000	0.000
54	A	70	ASP	-1	-0.884	-0.938	15.913	0.249	0.249	0.000	0.000	0.000	0.000
55	A	71	ALA	0	0.014	-0.011	17.345	0.026	0.026	0.000	0.000	0.000	0.000
56	A	72	ALA	0	0.035	0.019	16.623	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	73	MET	0	-0.030	0.001	11.059	0.050	0.050	0.000	0.000	0.000	0.000
58	A	74	LEU	0	-0.011	-0.014	13.963	0.029	0.029	0.000	0.000	0.000	0.000
59	A	75	GLU	-1	-1.001	-0.980	16.481	0.126	0.126	0.000	0.000	0.000	0.000
60	A	76	VAL	0	0.036	0.009	10.575	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	77	PHE	0	-0.010	-0.012	11.606	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	78	ARG	1	0.929	0.948	13.339	-0.248	-0.248	0.000	0.000	0.000	0.000
63	A	79	GLN	0	-0.006	0.010	14.267	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	80	LYS	1	0.909	0.958	8.477	-0.189	-0.189	0.000	0.000	0.000	0.000
65	A	81	ILE	0	-0.022	-0.002	12.774	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	82	ALA	0	0.063	0.040	14.916	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	83	GLY	0	-0.038	-0.015	17.484	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	84	VAL	0	-0.079	-0.048	15.121	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	85	ASP	-1	-0.857	-0.932	18.051	0.222	0.222	0.000	0.000	0.000	0.000
70	A	86	ARG	1	0.941	0.976	19.500	-0.142	-0.142	0.000	0.000	0.000	0.000
71	A	87	LYS	1	0.749	0.850	21.274	-0.210	-0.210	0.000	0.000	0.000	0.000
72	A	88	VAL	0	0.024	0.017	16.931	0.024	0.024	0.000	0.000	0.000	0.000
73	A	89	GLN	0	-0.036	0.001	20.097	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	90	VAL	0	0.010	-0.003	18.031	0.035	0.035	0.000	0.000	0.000	0.000
75	A	91	VAL	0	-0.008	-0.016	19.985	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	92	GLN	0	0.048	0.023	20.569	0.035	0.035	0.000	0.000	0.000	0.000
77	A	93	ALA	0	-0.026	-0.019	21.581	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	94	ASP	-1	-0.756	-0.862	21.598	0.271	0.271	0.000	0.000	0.000	0.000
79	A	95	ALA	0	-0.011	-0.018	20.295	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	96	ARG	1	0.807	0.895	22.404	-0.215	-0.215	0.000	0.000	0.000	0.000
81	A	97	ALA	0	-0.026	-0.020	25.785	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	98	ILE	0	0.021	0.024	23.663	0.005	0.005	0.000	0.000	0.000	0.000
83	A	99	PRO	0	-0.004	0.012	25.045	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	100	LEU	0	-0.023	-0.020	23.975	0.002	0.002	0.000	0.000	0.000	0.000
85	A	101	PRO	0	0.021	0.004	28.421	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	102	ASP	-1	-0.812	-0.887	30.001	0.174	0.174	0.000	0.000	0.000	0.000
87	A	103	GLU	-1	-0.971	-0.989	30.143	0.145	0.145	0.000	0.000	0.000	0.000
88	A	104	SER	0	-0.047	-0.043	28.202	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	105	VAL	0	-0.016	-0.012	23.404	0.004	0.004	0.000	0.000	0.000	0.000
90	A	106	HIS	0	0.003	-0.017	24.108	0.005	0.005	0.000	0.000	0.000	0.000
91	A	107	GLY	0	0.009	0.006	20.970	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	108	VAL	0	-0.012	0.012	20.026	0.009	0.009	0.000	0.000	0.000	0.000
93	A	109	ILE	0	0.001	-0.010	13.370	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	110	VAL	0	0.012	-0.003	15.871	0.001	0.001	0.000	0.000	0.000	0.000
95	A	111	VAL	0	0.011	-0.001	9.448	0.002	0.002	0.000	0.000	0.000	0.000
96	A	112	HIS	0	-0.032	-0.009	8.345	-0.113	-0.113	0.000	0.000	0.000	0.000
97	A	113	LEU	0	0.070	0.044	12.696	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	114	TRP	0	0.021	-0.015	15.714	-0.078	-0.078	0.000	0.000	0.000	0.000
99	A	115	HIS	0	0.009	-0.006	13.555	-0.087	-0.087	0.000	0.000	0.000	0.000
100	A	116	LEU	0	-0.002	-0.001	13.436	-0.039	-0.039	0.000	0.000	0.000	0.000
101	A	117	VAL	0	-0.010	0.014	18.112	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	118	PRO	0	-0.013	0.000	21.212	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	119	ASP	-1	-0.834	-0.942	24.794	0.194	0.194	0.000	0.000	0.000	0.000
104	A	120	TRP	0	0.066	0.019	23.036	0.015	0.015	0.000	0.000	0.000	0.000
105	A	121	PRO	0	-0.010	0.005	24.518	0.008	0.008	0.000	0.000	0.000	0.000
106	A	122	LYS	1	0.892	0.947	27.586	-0.201	-0.201	0.000	0.000	0.000	0.000
107	A	123	VAL	0	0.015	0.024	21.207	0.001	0.001	0.000	0.000	0.000	0.000
108	A	124	LEU	0	-0.021	-0.022	23.933	0.009	0.009	0.000	0.000	0.000	0.000
109	A	125	ALA	0	-0.009	-0.002	25.279	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	126	GLU	-1	-0.795	-0.876	25.832	0.199	0.199	0.000	0.000	0.000	0.000
111	A	127	ALA	0	-0.004	-0.014	23.209	0.000	0.000	0.000	0.000	0.000	0.000
112	A	128	ILE	0	-0.036	-0.035	24.929	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	129	ARG	1	0.779	0.883	27.793	-0.203	-0.203	0.000	0.000	0.000	0.000
114	A	130	VAL	0	0.007	0.013	24.865	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	131	LEU	0	-0.043	0.000	23.626	0.003	0.003	0.000	0.000	0.000	0.000
116	A	132	LYS	1	0.909	0.967	27.399	-0.188	-0.188	0.000	0.000	0.000	0.000
117	A	133	PRO	0	0.090	0.043	29.419	0.008	0.008	0.000	0.000	0.000	0.000
118	A	134	GLY	0	-0.079	-0.027	30.190	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	135	GLY	0	0.036	0.023	26.478	0.007	0.007	0.000	0.000	0.000	0.000
120	A	136	ALA	0	-0.039	-0.041	23.074	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	137	LEU	0	0.014	0.012	20.994	0.022	0.022	0.000	0.000	0.000	0.000
122	A	138	LEU	0	-0.035	-0.036	17.176	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	139	GLU	-1	-0.724	-0.824	16.458	0.477	0.477	0.000	0.000	0.000	0.000
124	A	140	GLY	0	0.031	0.003	13.084	-0.060	-0.060	0.000	0.000	0.000	0.000
125	A	141	TRP	0	-0.037	-0.031	11.001	0.051	0.051	0.000	0.000	0.000	0.000
126	A	142	ASP	-1	-0.745	-0.857	6.941	2.787	2.787	0.000	0.000	0.000	0.000
127	A	143	GLN	0	0.005	0.005	9.772	-0.082	-0.082	0.000	0.000	0.000	0.000
128	A	144	ALA	0	0.010	0.002	10.075	-0.038	-0.038	0.000	0.000	0.000	0.000
129	A	145	GLU	-1	-0.880	-0.934	12.019	0.061	0.061	0.000	0.000	0.000	0.000
130	A	146	ALA	0	-0.035	-0.021	14.562	-0.043	-0.043	0.000	0.000	0.000	0.000
131	A	147	SER	0	0.037	0.014	13.881	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	148	PRO	0	0.045	0.017	16.056	0.034	0.034	0.000	0.000	0.000	0.000
133	A	149	GLU	-1	-0.741	-0.875	9.457	-0.680	-0.680	0.000	0.000	0.000	0.000
134	A	150	TRP	0	-0.088	-0.038	14.092	0.041	0.041	0.000	0.000	0.000	0.000
135	A	151	THR	0	0.012	-0.002	15.921	0.036	0.036	0.000	0.000	0.000	0.000
136	A	152	LEU	0	0.038	0.023	15.495	0.027	0.027	0.000	0.000	0.000	0.000
137	A	153	GLN	0	-0.014	-0.006	12.411	0.074	0.074	0.000	0.000	0.000	0.000
138	A	154	GLU	-1	-0.803	-0.860	16.716	0.043	0.043	0.000	0.000	0.000	0.000
139	A	155	ARG	1	0.867	0.956	20.091	0.095	0.095	0.000	0.000	0.000	0.000
140	A	156	TRP	0	0.055	0.029	18.411	0.030	0.030	0.000	0.000	0.000	0.000
141	A	157	ARG	1	0.834	0.903	17.364	-0.051	-0.051	0.000	0.000	0.000	0.000
142	A	158	ALA	0	-0.035	-0.012	21.860	0.009	0.009	0.000	0.000	0.000	0.000
143	A	159	PHE	0	0.018	-0.009	23.034	0.006	0.006	0.000	0.000	0.000	0.000
144	A	160	ALA	0	0.040	0.025	22.945	0.004	0.004	0.000	0.000	0.000	0.000
145	A	161	ALA	0	-0.009	-0.019	25.023	0.008	0.008	0.000	0.000	0.000	0.000
146	A	162	GLU	-1	-0.841	-0.895	27.732	-0.049	-0.049	0.000	0.000	0.000	0.000
147	A	163	GLU	-1	-0.860	-0.891	27.175	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	164	GLY	0	-0.037	-0.011	29.824	0.004	0.004	0.000	0.000	0.000	0.000
149	A	165	PHE	0	-0.055	-0.041	26.474	0.009	0.009	0.000	0.000	0.000	0.000
150	A	166	PRO	0	0.007	0.005	25.732	0.001	0.001	0.000	0.000	0.000	0.000
151	A	167	VAL	0	0.013	0.013	20.259	0.011	0.011	0.000	0.000	0.000	0.000
152	A	168	GLU	-1	-0.877	-0.939	22.401	0.160	0.160	0.000	0.000	0.000	0.000
153	A	169	ARG	1	0.825	0.863	20.749	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	170	GLY	0	-0.013	-0.012	18.501	0.007	0.007	0.000	0.000	0.000	0.000
155	A	171	LEU	0	0.032	0.029	19.584	0.005	0.005	0.000	0.000	0.000	0.000
156	A	172	HIS	0	0.031	0.013	13.779	0.004	0.004	0.000	0.000	0.000	0.000
157	A	173	ALA	0	0.038	0.017	18.071	0.004	0.004	0.000	0.000	0.000	0.000
158	A	174	LYS	1	0.970	0.997	19.469	-0.166	-0.166	0.000	0.000	0.000	0.000
159	A	175	ARG	1	0.932	0.973	20.209	-0.270	-0.270	0.000	0.000	0.000	0.000
160	A	176	LEU	0	0.005	0.004	16.114	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	177	LYS	1	0.859	0.922	20.217	-0.273	-0.273	0.000	0.000	0.000	0.000
162	A	178	GLU	-1	-0.853	-0.932	24.006	0.194	0.194	0.000	0.000	0.000	0.000
163	A	179	VAL	0	0.005	0.007	21.837	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	180	GLU	-1	-0.836	-0.894	23.231	0.227	0.227	0.000	0.000	0.000	0.000
165	A	181	GLU	-1	-0.935	-0.956	25.287	0.136	0.136	0.000	0.000	0.000	0.000
166	A	182	ALA	0	0.035	0.007	27.663	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	183	LEU	0	0.025	0.013	23.553	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	184	ARG	1	0.809	0.889	26.654	-0.191	-0.191	0.000	0.000	0.000	0.000
169	A	185	ARG	1	0.890	0.952	30.595	-0.147	-0.147	0.000	0.000	0.000	0.000
170	A	186	LEU	0	-0.022	-0.003	29.559	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	187	GLY	0	0.001	0.012	32.591	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	188	LEU	0	-0.004	-0.010	27.016	0.000	0.000	0.000	0.000	0.000	0.000
173	A	189	LYS	1	0.853	0.926	28.090	-0.123	-0.123	0.000	0.000	0.000	0.000
174	A	190	PRO	0	0.043	0.036	24.480	0.000	0.000	0.000	0.000	0.000	0.000
175	A	191	ARG	1	0.903	0.955	24.548	-0.182	-0.182	0.000	0.000	0.000	0.000
176	A	192	THR	0	0.018	-0.001	19.260	0.029	0.029	0.000	0.000	0.000	0.000
177	A	193	ARG	1	0.947	0.981	19.280	-0.295	-0.295	0.000	0.000	0.000	0.000
178	A	194	GLU	-1	-0.736	-0.820	15.866	0.174	0.174	0.000	0.000	0.000	0.000
179	A	195	VAL	0	-0.075	-0.052	13.347	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	196	ALA	0	0.057	0.036	11.708	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	197	ARG	1	0.773	0.854	13.055	0.035	0.035	0.000	0.000	0.000	0.000
182	A	198	TRP	0	-0.073	-0.035	6.358	0.206	0.206	0.000	0.000	0.000	0.000
183	A	199	ARG	1	0.870	0.909	11.695	0.299	0.299	0.000	0.000	0.000	0.000
184	A	200	GLU	-1	-0.816	-0.886	6.057	-2.320	-2.320	0.000	0.000	0.000	0.000
185	A	201	GLU	-1	-0.915	-0.964	9.518	-0.523	-0.523	0.000	0.000	0.000	0.000
186	A	202	ARG	1	0.765	0.880	6.337	1.455	1.455	0.000	0.000	0.000	0.000
187	A	203	THR	0	0.057	0.035	10.558	0.151	0.151	0.000	0.000	0.000	0.000
188	A	204	PRO	0	-0.016	-0.012	12.931	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	205	ARG	1	0.839	0.903	13.653	0.454	0.454	0.000	0.000	0.000	0.000
190	A	206	GLU	-1	-0.805	-0.896	9.015	-1.373	-1.373	0.000	0.000	0.000	0.000
191	A	207	ALA	0	-0.033	-0.018	10.747	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	208	LEU	0	-0.044	-0.027	11.764	0.085	0.085	0.000	0.000	0.000	0.000
193	A	209	GLU	-1	-0.861	-0.939	11.885	-0.552	-0.552	0.000	0.000	0.000	0.000
194	A	210	ALA	0	0.028	0.016	8.924	0.074	0.074	0.000	0.000	0.000	0.000
195	A	211	LEU	0	-0.075	-0.047	10.654	0.156	0.156	0.000	0.000	0.000	0.000
196	A	212	SER	0	-0.006	-0.014	13.964	0.080	0.080	0.000	0.000	0.000	0.000
197	A	213	GLU	-1	-0.910	-0.962	10.088	-0.533	-0.533	0.000	0.000	0.000	0.000
198	A	214	ARG	1	0.729	0.839	13.379	0.065	0.065	0.000	0.000	0.000	0.000
199	A	215	LEU	0	0.016	0.030	7.045	0.106	0.106	0.000	0.000	0.000	0.000
200	A	216	TYR	0	-0.016	-0.002	8.175	0.204	0.204	0.000	0.000	0.000	0.000
201	A	217	SER	0	0.052	0.029	12.230	-0.050	-0.050	0.000	0.000	0.000	0.000
202	A	218	PHE	0	-0.099	-0.054	13.628	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	219	THR	0	0.016	-0.019	14.960	-0.039	-0.039	0.000	0.000	0.000	0.000
204	A	220	GLN	0	-0.024	-0.021	13.107	0.009	0.009	0.000	0.000	0.000	0.000
205	A	221	GLY	0	-0.008	0.018	18.081	0.005	0.005	0.000	0.000	0.000	0.000
206	A	222	LEU	0	-0.030	-0.003	21.572	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	223	PRO	0	0.052	0.035	22.707	0.001	0.001	0.000	0.000	0.000	0.000
208	A	224	GLU	-1	-0.790	-0.895	20.659	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	225	PRO	0	0.007	-0.009	23.650	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	226	VAL	0	-0.040	-0.006	25.469	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	227	HIS	0	0.002	0.001	17.403	0.013	0.013	0.000	0.000	0.000	0.000
212	A	228	ALA	0	0.008	0.008	22.161	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	229	ARG	1	0.901	0.933	23.494	0.023	0.023	0.000	0.000	0.000	0.000
214	A	230	VAL	0	-0.033	-0.008	21.483	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	231	MET	0	-0.037	-0.009	17.305	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	232	GLU	-1	-0.917	-0.950	21.519	-0.110	-0.110	0.000	0.000	0.000	0.000
217	A	233	ARG	1	0.841	0.903	24.634	0.058	0.058	0.000	0.000	0.000	0.000
218	A	234	LEU	0	-0.050	-0.041	18.253	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	235	TRP	0	0.004	-0.005	16.607	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	236	ALA	0	0.043	0.035	22.038	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	237	TRP	0	-0.006	-0.017	20.835	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	238	ALA	0	0.000	-0.011	20.201	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	239	GLU	-1	-0.944	-0.970	22.195	-0.208	-0.208	0.000	0.000	0.000	0.000
224	A	240	ALA	0	-0.065	-0.024	24.234	0.004	0.004	0.000	0.000	0.000	0.000
225	A	241	GLU	-1	-0.969	-0.984	24.346	-0.120	-0.120	0.000	0.000	0.000	0.000
226	A	242	LEU	0	-0.088	-0.053	18.594	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	243	GLY	0	-0.051	-0.013	21.449	-0.022	-0.022	0.000	0.000	0.000	0.000
228	A	244	ASP	-1	-0.855	-0.942	20.573	-0.338	-0.338	0.000	0.000	0.000	0.000
229	A	245	LEU	0	0.022	0.004	18.140	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	246	ASP	-1	-0.794	-0.866	16.085	-0.511	-0.511	0.000	0.000	0.000	0.000
231	A	247	ARG	1	0.920	0.971	16.411	0.274	0.274	0.000	0.000	0.000	0.000
232	A	248	PRO	0	-0.020	-0.002	13.556	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	249	PHE	0	-0.004	-0.016	12.869	0.088	0.088	0.000	0.000	0.000	0.000
234	A	250	PRO	0	-0.023	-0.012	13.528	-0.085	-0.085	0.000	0.000	0.000	0.000
235	A	251	VAL	0	0.005	-0.008	9.983	0.089	0.089	0.000	0.000	0.000	0.000
236	A	252	GLU	-1	-0.821	-0.877	11.018	-0.217	-0.217	0.000	0.000	0.000	0.000
237	A	253	LYS	1	0.869	0.940	6.263	0.690	0.690	0.000	0.000	0.000	0.000
238	A	254	ARG	1	0.816	0.891	10.973	-0.220	-0.220	0.000	0.000	0.000	0.000
239	A	255	PHE	0	0.016	0.000	8.715	0.112	0.112	0.000	0.000	0.000	0.000
240	A	256	LEU	0	-0.055	-0.020	11.798	-0.131	-0.131	0.000	0.000	0.000	0.000
241	A	257	LEU	0	0.013	-0.004	14.354	0.105	0.105	0.000	0.000	0.000	0.000
242	A	258	ARG	1	0.702	0.798	16.531	-0.422	-0.422	0.000	0.000	0.000	0.000
243	A	259	VAL	0	-0.002	0.004	19.630	0.024	0.024	0.000	0.000	0.000	0.000
244	A	260	SER	0	0.014	0.008	21.812	-0.038	-0.038	0.000	0.000	0.000	0.000
245	A	261	ARG	1	0.778	0.900	24.777	-0.208	-0.208	0.000	0.000	0.000	0.000
246	A	262	LEU	0	0.029	0.019	27.325	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ALA)