FMO DATABASE

FMODB ID: LNJN9

Calculation Name: 5XAY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XAY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9XCC7

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2458270.070144
FMO2-HF: Nuclear repulsion	2374414.619086
FMO2-HF: Total energy	-83855.451058
FMO2-MP2: Total energy	-84102.329998

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-15.478	-8.372	4.291	-4.643	-6.751	-0.014

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.030

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	4	GLN	0	0.038	0.010	2.652	-1.960	0.291	0.252	-0.944	-1.558	0.005
4	A	5	GLU	-1	-0.857	-0.918	2.306	-10.579	-7.552	3.878	-2.976	-3.929	-0.024
5	A	6	ARG	1	0.927	0.963	2.996	-3.977	-2.271	0.162	-0.716	-1.151	0.005
6	A	7	ALA	0	0.059	0.022	5.344	0.228	0.350	-0.001	-0.007	-0.113	0.000
7	A	8	ALA	0	0.013	0.001	6.888	0.186	0.186	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.082	-0.039	8.097	-0.084	-0.084	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.004	-0.032	9.795	0.107	0.107	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.761	0.863	11.508	0.317	0.317	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.971	0.991	8.883	0.930	0.930	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.016	0.014	14.139	0.032	0.032	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.037	-0.011	15.253	0.034	0.034	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.015	0.005	17.260	0.026	0.026	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.021	0.010	18.585	0.019	0.019	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.015	-0.003	20.143	0.018	0.018	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.010	-0.019	21.699	0.015	0.015	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.011	-0.004	23.016	0.010	0.010	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.026	0.020	24.769	0.009	0.009	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.004	-0.006	26.120	0.009	0.009	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.008	-0.002	25.330	0.008	0.008	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.786	-0.867	28.977	-0.070	-0.070	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.848	-0.894	29.935	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.034	-0.021	32.160	0.005	0.005	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.018	0.016	33.115	0.004	0.004	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.017	0.003	29.166	0.002	0.002	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.878	-0.927	32.482	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.008	-0.006	34.485	0.004	0.004	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.036	0.043	28.278	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.023	-0.021	30.046	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.068	0.008	24.175	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.006	-0.003	25.418	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.775	-0.876	26.658	0.002	0.002	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.045	0.029	21.969	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.050	-0.007	20.683	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.820	0.906	22.193	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.789	0.859	24.008	0.046	0.046	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.038	-0.036	18.442	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.011	0.010	18.729	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.034	-0.006	15.310	0.031	0.031	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.052	0.038	16.430	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.936	0.945	18.793	-0.085	-0.085	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.007	0.015	18.344	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.046	0.021	14.580	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.017	-0.001	15.957	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.019	-0.032	18.611	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.058	0.000	11.464	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	49	HIS	0	-0.018	-0.006	11.168	-0.047	-0.047	0.000	0.000	0.000	0.000
49	A	50	PHE	0	0.004	0.002	16.342	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.023	-0.023	19.984	0.022	0.022	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.011	-0.013	22.928	0.012	0.012	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.851	0.928	24.694	0.022	0.022	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.808	-0.894	26.363	-0.064	-0.064	0.000	0.000	0.000	0.000
54	A	55	GLN	0	0.071	0.058	21.465	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.010	0.010	20.426	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.007	-0.004	23.133	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	58	GLN	0	-0.033	-0.037	25.299	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.788	-0.855	17.315	-0.263	-0.263	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.006	-0.005	22.134	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.070	-0.040	23.741	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.008	0.001	23.317	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.069	-0.027	20.472	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	64	GLN	0	-0.009	-0.008	21.005	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.006	0.024	21.174	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	75	ARG	1	0.881	0.928	32.238	0.118	0.118	0.000	0.000	0.000	0.000
66	A	76	LEU	0	-0.025	0.009	34.104	0.003	0.003	0.000	0.000	0.000	0.000
67	A	77	VAL	0	0.032	0.017	32.494	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	78	LEU	0	0.030	0.000	33.884	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	79	GLN	0	-0.060	-0.050	33.843	0.007	0.007	0.000	0.000	0.000	0.000
70	A	80	GLN	0	-0.039	-0.024	27.645	0.000	0.000	0.000	0.000	0.000	0.000
71	A	81	ILE	0	0.067	0.027	31.254	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	82	ILE	0	-0.033	0.005	33.207	0.002	0.002	0.000	0.000	0.000	0.000
73	A	83	ASP	-1	-0.745	-0.836	30.029	-0.147	-0.147	0.000	0.000	0.000	0.000
74	A	84	GLU	-1	-0.815	-0.888	27.461	-0.174	-0.174	0.000	0.000	0.000	0.000
75	A	85	THR	0	-0.022	-0.025	29.716	0.002	0.002	0.000	0.000	0.000	0.000
76	A	86	LEU	0	-0.032	-0.019	32.798	0.005	0.005	0.000	0.000	0.000	0.000
77	A	87	LEU	0	0.012	0.007	25.421	0.003	0.003	0.000	0.000	0.000	0.000
78	A	88	LEU	0	0.035	0.024	27.713	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	89	ALA	0	0.018	0.006	30.105	0.005	0.005	0.000	0.000	0.000	0.000
80	A	90	GLN	0	-0.039	-0.015	30.650	0.008	0.008	0.000	0.000	0.000	0.000
81	A	91	LEU	0	-0.003	-0.006	25.512	0.005	0.005	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.042	-0.020	29.199	0.005	0.005	0.000	0.000	0.000	0.000
83	A	93	SER	0	-0.025	-0.005	31.503	0.007	0.007	0.000	0.000	0.000	0.000
84	A	94	LYS	1	0.892	0.941	29.932	0.105	0.105	0.000	0.000	0.000	0.000
85	A	95	GLY	0	-0.012	0.006	30.654	0.002	0.002	0.000	0.000	0.000	0.000
86	A	96	ASP	-1	-0.802	-0.898	24.253	-0.183	-0.183	0.000	0.000	0.000	0.000
87	A	97	PRO	0	0.047	0.004	24.328	0.002	0.002	0.000	0.000	0.000	0.000
88	A	98	LEU	0	0.015	0.014	19.802	0.006	0.006	0.000	0.000	0.000	0.000
89	A	99	VAL	0	-0.008	-0.002	24.390	0.007	0.007	0.000	0.000	0.000	0.000
90	A	100	ARG	1	0.798	0.877	27.441	0.090	0.090	0.000	0.000	0.000	0.000
91	A	101	GLY	0	0.032	0.029	27.533	0.009	0.009	0.000	0.000	0.000	0.000
92	A	102	SER	0	-0.011	-0.009	27.044	0.009	0.009	0.000	0.000	0.000	0.000
93	A	103	VAL	0	0.003	0.012	28.776	0.008	0.008	0.000	0.000	0.000	0.000
94	A	104	ARG	1	0.817	0.915	31.943	0.058	0.058	0.000	0.000	0.000	0.000
95	A	105	LEU	0	-0.043	-0.017	28.053	0.007	0.007	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.089	-0.059	31.864	0.003	0.003	0.000	0.000	0.000	0.000
97	A	107	VAL	0	-0.020	-0.001	33.860	0.004	0.004	0.000	0.000	0.000	0.000
98	A	108	GLU	-1	-0.848	-0.909	34.964	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	109	PRO	0	0.021	-0.003	37.918	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	110	GLY	0	0.012	0.009	37.754	0.002	0.002	0.000	0.000	0.000	0.000
101	A	111	ALA	0	-0.023	-0.011	38.436	0.000	0.000	0.000	0.000	0.000	0.000
102	A	112	PRO	0	-0.016	-0.020	39.973	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.758	0.876	37.521	0.038	0.038	0.000	0.000	0.000	0.000
104	A	114	ASP	-1	-0.750	-0.861	35.980	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	115	GLY	0	-0.042	-0.014	35.516	0.001	0.001	0.000	0.000	0.000	0.000
106	A	116	LEU	0	0.001	0.016	29.620	0.000	0.000	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.823	-0.926	31.957	-0.070	-0.070	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.839	0.887	31.424	0.051	0.051	0.000	0.000	0.000	0.000
109	A	119	ARG	1	0.899	0.956	32.602	0.052	0.052	0.000	0.000	0.000	0.000
110	A	120	ALA	0	-0.011	-0.006	29.770	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	121	PRO	0	0.087	0.039	27.806	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	122	MET	0	0.007	0.013	29.084	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	123	GLN	0	-0.072	-0.049	32.098	0.005	0.005	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.905	-0.944	25.266	-0.150	-0.150	0.000	0.000	0.000	0.000
115	A	125	TRP	0	0.012	0.012	29.147	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	126	ILE	0	-0.019	-0.029	30.140	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	127	GLY	0	-0.040	-0.031	31.119	0.003	0.003	0.000	0.000	0.000	0.000
118	A	128	HIS	0	0.019	0.004	26.306	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	129	GLY	0	0.013	0.011	29.857	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	130	ARG	1	0.852	0.906	33.063	0.100	0.100	0.000	0.000	0.000	0.000
121	A	131	ASP	-1	-0.884	-0.946	30.367	-0.122	-0.122	0.000	0.000	0.000	0.000
122	A	132	LEU	0	-0.027	-0.012	28.848	0.001	0.001	0.000	0.000	0.000	0.000
123	A	133	LEU	0	0.015	0.000	32.598	0.004	0.004	0.000	0.000	0.000	0.000
124	A	134	ARG	1	0.879	0.939	34.185	0.105	0.105	0.000	0.000	0.000	0.000
125	A	135	ARG	1	0.905	0.957	28.372	0.162	0.162	0.000	0.000	0.000	0.000
126	A	136	ALA	0	0.022	0.009	35.131	0.002	0.002	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.980	-0.979	37.464	-0.074	-0.074	0.000	0.000	0.000	0.000
128	A	138	ALA	0	0.003	0.002	37.596	0.003	0.003	0.000	0.000	0.000	0.000
129	A	139	GLY	0	-0.051	-0.016	38.694	0.002	0.002	0.000	0.000	0.000	0.000
130	A	140	GLY	0	-0.032	-0.015	39.550	0.001	0.001	0.000	0.000	0.000	0.000
131	A	141	GLU	-1	-0.825	-0.936	37.381	-0.109	-0.109	0.000	0.000	0.000	0.000
132	A	142	LEU	0	-0.029	-0.003	40.031	0.001	0.001	0.000	0.000	0.000	0.000
133	A	143	LEU	0	-0.025	-0.014	43.556	0.003	0.003	0.000	0.000	0.000	0.000
134	A	144	PRO	0	0.008	0.001	46.271	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	145	ARG	1	0.921	0.948	47.447	0.055	0.055	0.000	0.000	0.000	0.000
136	A	146	LEU	0	0.043	0.043	44.204	0.002	0.002	0.000	0.000	0.000	0.000
137	A	147	ASP	-1	-0.837	-0.928	42.974	-0.070	-0.070	0.000	0.000	0.000	0.000
138	A	148	VAL	0	0.020	0.005	37.958	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	149	ASP	-1	-0.764	-0.843	38.128	-0.084	-0.084	0.000	0.000	0.000	0.000
140	A	150	ALA	0	0.004	0.005	39.734	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	151	VAL	0	0.026	0.000	39.910	0.000	0.000	0.000	0.000	0.000	0.000
142	A	152	ALA	0	-0.002	-0.005	35.817	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	153	ARG	1	0.811	0.882	37.615	0.071	0.071	0.000	0.000	0.000	0.000
144	A	154	MET	0	-0.019	-0.004	39.345	0.001	0.001	0.000	0.000	0.000	0.000
145	A	155	LEU	0	0.004	0.012	37.165	0.000	0.000	0.000	0.000	0.000	0.000
146	A	156	VAL	0	0.015	0.017	33.979	0.000	0.000	0.000	0.000	0.000	0.000
147	A	157	GLY	0	0.021	0.011	36.505	0.001	0.001	0.000	0.000	0.000	0.000
148	A	158	GLY	0	0.045	0.021	39.735	0.003	0.003	0.000	0.000	0.000	0.000
149	A	159	PHE	0	0.025	0.007	32.983	0.002	0.002	0.000	0.000	0.000	0.000
150	A	160	THR	0	-0.045	-0.029	36.609	0.001	0.001	0.000	0.000	0.000	0.000
151	A	161	GLY	0	0.001	0.005	37.885	0.003	0.003	0.000	0.000	0.000	0.000
152	A	162	ALA	0	-0.018	-0.016	40.050	0.003	0.003	0.000	0.000	0.000	0.000
153	A	163	GLN	0	0.053	0.011	35.416	0.005	0.005	0.000	0.000	0.000	0.000
154	A	164	ILE	0	-0.033	-0.010	38.732	0.003	0.003	0.000	0.000	0.000	0.000
155	A	165	LEU	0	0.018	-0.004	40.758	0.003	0.003	0.000	0.000	0.000	0.000
156	A	166	SER	0	-0.024	-0.017	40.464	0.001	0.001	0.000	0.000	0.000	0.000
157	A	167	ASN	0	-0.053	-0.033	38.899	0.000	0.000	0.000	0.000	0.000	0.000
158	A	168	ILE	0	-0.026	-0.021	41.161	0.003	0.003	0.000	0.000	0.000	0.000
159	A	169	LEU	0	-0.055	-0.009	44.484	0.003	0.003	0.000	0.000	0.000	0.000
160	A	170	THR	0	-0.035	-0.012	43.384	0.001	0.001	0.000	0.000	0.000	0.000
161	A	171	GLY	0	0.062	0.033	41.632	0.001	0.001	0.000	0.000	0.000	0.000
162	A	172	HIS	0	-0.055	-0.045	35.838	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	173	ALA	0	-0.024	-0.009	38.917	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	174	ASP	-1	-0.794	-0.868	40.713	-0.064	-0.064	0.000	0.000	0.000	0.000
165	A	175	LEU	0	0.008	0.022	35.145	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	176	LEU	0	0.020	0.003	35.503	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	177	GLU	-1	-0.818	-0.879	38.332	-0.062	-0.062	0.000	0.000	0.000	0.000
168	A	178	ARG	1	0.782	0.865	41.702	0.060	0.060	0.000	0.000	0.000	0.000
169	A	179	VAL	0	0.008	0.003	36.104	0.000	0.000	0.000	0.000	0.000	0.000
170	A	180	THR	0	-0.029	-0.031	39.391	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	181	ASP	-1	-0.820	-0.914	40.481	-0.064	-0.064	0.000	0.000	0.000	0.000
172	A	182	MET	0	-0.027	0.019	41.598	0.003	0.003	0.000	0.000	0.000	0.000
173	A	183	HIS	0	0.010	-0.008	35.938	0.005	0.005	0.000	0.000	0.000	0.000
174	A	184	ARG	1	0.865	0.936	40.986	0.072	0.072	0.000	0.000	0.000	0.000
175	A	185	HIS	0	-0.041	-0.027	43.457	0.003	0.003	0.000	0.000	0.000	0.000
176	A	186	LEU	0	0.007	0.010	41.473	0.001	0.001	0.000	0.000	0.000	0.000
177	A	187	MET	0	0.052	0.026	38.393	0.001	0.001	0.000	0.000	0.000	0.000
178	A	188	THR	0	-0.082	-0.045	42.898	0.001	0.001	0.000	0.000	0.000	0.000
179	A	189	SER	0	-0.100	-0.048	45.957	0.003	0.003	0.000	0.000	0.000	0.000
180	A	190	VAL	0	-0.004	-0.009	41.366	0.001	0.001	0.000	0.000	0.000	0.000
181	A	191	ALA	0	0.040	0.030	42.577	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	192	VAL	0	0.002	0.002	44.143	0.004	0.004	0.000	0.000	0.000	0.000
183	A	193	PRO	0	0.064	0.023	46.060	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	194	ALA	0	0.005	-0.001	47.414	0.000	0.000	0.000	0.000	0.000	0.000
185	A	195	VAL	0	-0.034	-0.026	41.281	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	196	LEU	0	0.006	0.007	43.210	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	197	VAL	0	-0.035	-0.016	44.536	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	198	ARG	1	0.924	0.969	40.669	0.091	0.091	0.000	0.000	0.000	0.000
189	A	199	LEU	0	-0.046	0.002	38.276	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	200	ASP	-1	-0.815	-0.888	37.652	-0.102	-0.102	0.000	0.000	0.000	0.000
191	A	201	PHE	0	0.003	-0.015	37.903	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	202	SER	0	-0.045	-0.028	38.991	0.002	0.002	0.000	0.000	0.000	0.000
193	A	203	ALA	0	0.072	0.005	37.664	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	204	GLU	-1	-0.874	-0.932	36.367	-0.094	-0.094	0.000	0.000	0.000	0.000
195	A	205	ARG	1	0.790	0.872	31.652	0.133	0.133	0.000	0.000	0.000	0.000
196	A	206	SER	0	0.007	0.007	32.808	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	207	ILE	0	0.012	-0.012	31.809	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	208	THR	0	-0.053	-0.019	30.132	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	209	VAL	0	-0.006	-0.005	27.679	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	210	TYR	0	0.028	0.002	26.857	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	211	ASP	-1	-0.818	-0.883	26.611	-0.176	-0.176	0.000	0.000	0.000	0.000
202	A	212	GLU	-1	-0.922	-0.949	22.059	-0.312	-0.312	0.000	0.000	0.000	0.000
203	A	213	ALA	0	0.039	0.012	22.632	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	214	MET	0	-0.036	-0.029	21.753	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	215	ARG	1	0.778	0.875	21.013	0.199	0.199	0.000	0.000	0.000	0.000
206	A	216	ARG	1	0.780	0.883	17.141	0.352	0.352	0.000	0.000	0.000	0.000
207	A	217	ARG	1	0.770	0.877	16.814	0.181	0.181	0.000	0.000	0.000	0.000
208	A	218	GLU	-1	-0.910	-0.936	14.412	-0.422	-0.422	0.000	0.000	0.000	0.000
209	A	219	ALA	0	-0.013	-0.016	17.343	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	220	PRO	0	-0.014	0.014	14.490	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	221	LEU	0	0.041	0.016	13.573	0.064	0.064	0.000	0.000	0.000	0.000
212	A	222	PRO	0	0.057	0.030	12.236	-0.085	-0.085	0.000	0.000	0.000	0.000
213	A	223	ALA	0	-0.016	-0.010	7.602	0.061	0.061	0.000	0.000	0.000	0.000
214	A	224	ALA	0	0.008	-0.009	9.428	0.087	0.087	0.000	0.000	0.000	0.000
215	A	225	GLY	0	-0.061	-0.031	9.749	-0.027	-0.027	0.000	0.000	0.000	0.000
216	A	226	ASP	-1	-0.855	-0.906	10.590	0.169	0.169	0.000	0.000	0.000	0.000
217	A	227	LEU	0	-0.038	-0.022	13.188	-0.072	-0.072	0.000	0.000	0.000	0.000
218	A	228	GLU	-1	-0.897	-0.953	15.829	0.198	0.198	0.000	0.000	0.000	0.000
219	A	229	HIS	0	-0.060	-0.018	15.908	-0.031	-0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)