FMO DATABASE

FMODB ID: VR371

Calculation Name: 4D9O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4D9O

Chain ID: A

ChEMBL ID:

UniProt ID: Q91DD5

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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2315767.190952
FMO2-HF: Nuclear repulsion	2236106.544433
FMO2-HF: Total energy	-79660.646519
FMO2-MP2: Total energy	-79894.063014

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:10:MET)

Summations of interaction energy for fragment #1(A:10:MET)

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.
1.474	3.255	-0.017	-0.857	-0.908	0.002

Interaction energy analysis for fragmet #1(A:10:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.012

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	12	PRO	0	0.006	0.005	3.809	1.615	3.396	-0.017	-0.857	-0.908	0.002
4	A	13	PRO	0	0.070	0.045	5.407	0.295	0.295	0.000	0.000	0.000	0.000
5	A	14	LYS	1	1.006	0.988	7.472	-0.552	-0.552	0.000	0.000	0.000	0.000
6	A	15	LYS	1	0.864	0.912	11.123	-0.232	-0.232	0.000	0.000	0.000	0.000
7	A	16	ASP	-1	-0.816	-0.914	8.782	-0.139	-0.139	0.000	0.000	0.000	0.000
8	A	17	MET	0	-0.017	0.002	8.632	-0.093	-0.093	0.000	0.000	0.000	0.000
9	A	18	GLU	-1	-0.845	-0.910	12.404	0.029	0.029	0.000	0.000	0.000	0.000
10	A	19	LYS	1	0.886	0.936	13.392	0.014	0.014	0.000	0.000	0.000	0.000
11	A	20	GLY	0	-0.007	0.004	14.533	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	21	VAL	0	0.021	0.007	15.814	0.000	0.000	0.000	0.000	0.000	0.000
13	A	22	ILE	0	-0.016	-0.007	18.347	0.009	0.009	0.000	0.000	0.000	0.000
14	A	23	PHE	0	0.043	0.001	18.526	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	24	SER	0	-0.021	-0.011	19.888	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	25	ASP	-1	-0.840	-0.936	21.588	-0.110	-0.110	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.018	-0.007	23.827	0.010	0.010	0.000	0.000	0.000	0.000
18	A	27	CYS	0	-0.041	-0.002	23.532	0.009	0.009	0.000	0.000	0.000	0.000
19	A	28	ASN	0	-0.016	0.011	23.052	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	29	PHE	0	0.007	0.004	26.974	0.008	0.008	0.000	0.000	0.000	0.000
21	A	30	LEU	0	-0.011	-0.001	28.421	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	31	ILE	0	0.010	0.003	31.014	0.009	0.009	0.000	0.000	0.000	0.000
23	A	32	THR	0	-0.026	-0.009	33.196	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	33	GLN	0	0.000	-0.009	36.125	0.003	0.003	0.000	0.000	0.000	0.000
25	A	34	THR	0	0.031	0.009	38.646	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	35	LEU	0	0.016	0.005	41.069	0.001	0.001	0.000	0.000	0.000	0.000
27	A	36	GLN	0	0.007	-0.004	42.933	0.000	0.000	0.000	0.000	0.000	0.000
28	A	37	GLY	0	-0.053	-0.045	43.794	0.003	0.003	0.000	0.000	0.000	0.000
29	A	38	TRP	0	-0.015	-0.006	38.968	0.000	0.000	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.869	0.945	35.016	0.073	0.073	0.000	0.000	0.000	0.000
31	A	40	VAL	0	-0.037	-0.026	34.036	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	41	TYR	0	-0.017	0.000	25.956	0.006	0.006	0.000	0.000	0.000	0.000
33	A	42	TRP	0	0.019	-0.014	28.874	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	43	ALA	0	0.010	0.012	27.170	0.008	0.008	0.000	0.000	0.000	0.000
35	A	44	GLY	0	0.087	0.045	27.634	0.009	0.009	0.000	0.000	0.000	0.000
36	A	45	ILE	0	-0.076	-0.030	28.211	0.008	0.008	0.000	0.000	0.000	0.000
37	A	46	GLU	-1	-0.848	-0.919	32.011	-0.080	-0.080	0.000	0.000	0.000	0.000
38	A	47	PHE	0	0.018	-0.007	33.589	0.006	0.006	0.000	0.000	0.000	0.000
39	A	48	ASP	-1	-0.859	-0.922	37.688	-0.066	-0.066	0.000	0.000	0.000	0.000
40	A	49	VAL	0	0.003	0.004	39.822	0.004	0.004	0.000	0.000	0.000	0.000
41	A	50	SER	0	0.019	0.002	42.450	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	51	GLN	0	0.079	0.044	44.231	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	52	LYS	1	0.953	0.983	46.785	0.042	0.042	0.000	0.000	0.000	0.000
44	A	53	GLY	0	-0.068	-0.038	49.872	0.000	0.000	0.000	0.000	0.000	0.000
45	A	54	MET	0	0.078	0.044	49.107	0.001	0.001	0.000	0.000	0.000	0.000
46	A	55	ALA	0	0.035	0.034	52.420	0.001	0.001	0.000	0.000	0.000	0.000
47	A	56	LEU	0	-0.008	-0.002	55.829	0.001	0.001	0.000	0.000	0.000	0.000
48	A	57	LEU	0	0.035	0.015	51.368	0.001	0.001	0.000	0.000	0.000	0.000
49	A	58	THR	0	0.020	-0.014	54.270	0.001	0.001	0.000	0.000	0.000	0.000
50	A	59	ARG	1	0.937	0.984	56.858	0.031	0.031	0.000	0.000	0.000	0.000
51	A	60	LEU	0	-0.022	0.004	57.937	0.001	0.001	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.860	0.947	55.205	0.038	0.038	0.000	0.000	0.000	0.000
53	A	62	THR	0	-0.074	-0.040	59.617	0.001	0.001	0.000	0.000	0.000	0.000
54	A	70	ALA	0	0.013	-0.006	64.086	0.000	0.000	0.000	0.000	0.000	0.000
55	A	71	MET	0	0.064	0.030	63.589	0.000	0.000	0.000	0.000	0.000	0.000
56	A	72	THR	0	0.037	0.010	59.786	0.000	0.000	0.000	0.000	0.000	0.000
57	A	73	ARG	1	0.890	0.938	60.662	0.027	0.027	0.000	0.000	0.000	0.000
58	A	74	ASN	0	-0.007	-0.025	62.086	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	75	LEU	0	0.023	0.030	60.013	0.000	0.000	0.000	0.000	0.000	0.000
60	A	76	PHE	0	-0.022	-0.005	55.204	0.000	0.000	0.000	0.000	0.000	0.000
61	A	77	PRO	0	0.055	0.035	58.832	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	78	HIS	0	0.012	-0.010	54.189	0.000	0.000	0.000	0.000	0.000	0.000
63	A	79	LEU	0	0.015	0.010	52.791	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	80	PHE	0	-0.051	-0.025	56.123	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	81	GLN	0	-0.022	0.005	59.072	0.000	0.000	0.000	0.000	0.000	0.000
66	A	82	ASN	0	0.072	0.029	56.130	0.001	0.001	0.000	0.000	0.000	0.000
67	A	83	PRO	0	-0.042	-0.020	57.936	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	84	ASN	0	-0.024	-0.018	55.438	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	85	SER	0	-0.031	0.001	53.275	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	86	VAL	0	-0.028	-0.026	49.129	0.000	0.000	0.000	0.000	0.000	0.000
71	A	87	ILE	0	-0.016	-0.002	49.859	0.000	0.000	0.000	0.000	0.000	0.000
72	A	88	GLN	0	-0.030	-0.009	44.732	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	89	SER	0	0.039	0.023	42.449	0.002	0.002	0.000	0.000	0.000	0.000
74	A	90	PRO	0	0.060	0.012	44.295	0.000	0.000	0.000	0.000	0.000	0.000
75	A	91	ILE	0	0.002	0.009	38.168	0.000	0.000	0.000	0.000	0.000	0.000
76	A	92	TRP	0	0.006	0.004	39.752	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	93	ALA	0	0.051	0.020	41.161	0.001	0.001	0.000	0.000	0.000	0.000
78	A	94	LEU	0	-0.003	0.007	37.253	0.002	0.002	0.000	0.000	0.000	0.000
79	A	95	ARG	1	0.790	0.901	33.402	0.090	0.090	0.000	0.000	0.000	0.000
80	A	96	VAL	0	0.005	0.013	37.667	0.000	0.000	0.000	0.000	0.000	0.000
81	A	97	ILE	0	0.006	0.000	40.104	0.002	0.002	0.000	0.000	0.000	0.000
82	A	98	LEU	0	-0.034	-0.014	34.324	0.002	0.002	0.000	0.000	0.000	0.000
83	A	99	ALA	0	0.015	0.008	35.793	0.001	0.001	0.000	0.000	0.000	0.000
84	A	100	ALA	0	0.032	0.017	36.827	0.002	0.002	0.000	0.000	0.000	0.000
85	A	101	GLY	0	0.049	0.026	37.819	0.003	0.003	0.000	0.000	0.000	0.000
86	A	102	LEU	0	-0.058	-0.036	31.524	0.002	0.002	0.000	0.000	0.000	0.000
87	A	103	GLN	0	0.009	-0.006	35.163	0.005	0.005	0.000	0.000	0.000	0.000
88	A	104	ASP	-1	-0.846	-0.922	37.624	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	105	GLN	0	-0.014	-0.012	31.230	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	106	LEU	0	-0.071	-0.041	34.107	0.003	0.003	0.000	0.000	0.000	0.000
91	A	107	LEU	0	-0.035	-0.021	35.422	0.002	0.002	0.000	0.000	0.000	0.000
92	A	108	ASP	-1	-0.939	-0.945	37.551	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	109	HIS	0	-0.094	-0.055	32.056	0.002	0.002	0.000	0.000	0.000	0.000
94	A	110	SER	0	0.036	0.020	34.452	0.000	0.000	0.000	0.000	0.000	0.000
95	A	111	LEU	0	-0.002	-0.018	32.364	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	112	VAL	0	-0.042	-0.016	31.229	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	113	GLU	-1	-0.844	-0.902	28.432	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	114	PRO	0	-0.006	-0.022	23.927	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	115	LEU	0	-0.049	-0.027	26.066	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	116	THR	0	0.068	0.033	27.717	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	117	GLY	0	0.028	0.026	28.325	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	118	ALA	0	-0.052	-0.038	25.457	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	119	LEU	0	-0.012	0.000	27.376	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	120	GLY	0	0.054	0.032	30.610	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	121	LEU	0	0.002	-0.005	27.203	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	122	ILE	0	-0.030	-0.020	26.145	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	123	SER	0	-0.007	0.000	30.111	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	124	ASP	-1	-0.838	-0.922	33.319	-0.064	-0.064	0.000	0.000	0.000	0.000
109	A	125	TRP	0	-0.087	-0.029	29.303	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	126	LEU	0	-0.043	-0.024	32.143	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	127	LEU	0	0.029	0.018	34.539	0.001	0.001	0.000	0.000	0.000	0.000
112	A	128	THR	0	-0.054	-0.040	36.287	0.001	0.001	0.000	0.000	0.000	0.000
113	A	129	THR	0	-0.077	-0.027	34.003	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	130	THR	0	0.014	-0.011	36.563	0.001	0.001	0.000	0.000	0.000	0.000
115	A	131	SER	0	-0.022	0.007	31.551	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	132	THR	0	0.070	0.021	31.089	0.003	0.003	0.000	0.000	0.000	0.000
117	A	133	HIS	0	-0.035	-0.021	22.741	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	134	PHE	0	0.030	0.030	26.562	0.004	0.004	0.000	0.000	0.000	0.000
119	A	135	ASN	0	0.053	0.008	24.200	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	136	LEU	0	0.009	0.021	22.684	0.005	0.005	0.000	0.000	0.000	0.000
121	A	137	ARG	1	0.885	0.916	21.455	0.184	0.184	0.000	0.000	0.000	0.000
122	A	138	THR	0	0.034	0.027	22.505	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	139	ARG	1	0.985	0.979	16.477	0.271	0.271	0.000	0.000	0.000	0.000
124	A	140	SER	0	0.060	0.032	18.946	0.009	0.009	0.000	0.000	0.000	0.000
125	A	141	VAL	0	0.028	0.019	20.810	0.009	0.009	0.000	0.000	0.000	0.000
126	A	142	LYS	1	0.880	0.952	17.281	0.266	0.266	0.000	0.000	0.000	0.000
127	A	143	ASP	-1	-0.887	-0.941	15.734	-0.177	-0.177	0.000	0.000	0.000	0.000
128	A	144	GLN	0	-0.042	-0.020	17.250	0.028	0.028	0.000	0.000	0.000	0.000
129	A	145	LEU	0	-0.003	0.025	19.249	0.011	0.011	0.000	0.000	0.000	0.000
130	A	146	SER	0	-0.016	-0.026	18.663	0.010	0.010	0.000	0.000	0.000	0.000
131	A	147	LEU	0	0.065	0.015	20.158	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	148	ARG	1	0.962	0.984	21.956	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	149	MET	0	-0.012	0.009	23.395	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	150	LEU	0	0.036	0.022	23.702	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	151	SER	0	0.030	0.008	25.801	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	152	LEU	0	-0.017	0.001	27.874	0.000	0.000	0.000	0.000	0.000	0.000
137	A	153	ILE	0	0.037	0.028	27.106	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	154	ARG	1	0.825	0.907	27.798	0.055	0.055	0.000	0.000	0.000	0.000
139	A	155	SER	0	-0.036	-0.028	31.524	0.002	0.002	0.000	0.000	0.000	0.000
140	A	156	ASN	0	0.013	0.002	33.308	0.003	0.003	0.000	0.000	0.000	0.000
141	A	157	ILE	0	0.009	0.020	33.341	0.000	0.000	0.000	0.000	0.000	0.000
142	A	158	LEU	0	0.015	0.008	34.918	0.000	0.000	0.000	0.000	0.000	0.000
143	A	159	GLN	0	0.003	0.007	37.682	0.001	0.001	0.000	0.000	0.000	0.000
144	A	160	PHE	0	0.025	0.008	39.049	0.001	0.001	0.000	0.000	0.000	0.000
145	A	161	ILE	0	-0.005	-0.012	38.141	0.000	0.000	0.000	0.000	0.000	0.000
146	A	162	ASN	0	-0.048	-0.039	41.126	0.002	0.002	0.000	0.000	0.000	0.000
147	A	163	LYS	1	0.837	0.940	41.668	0.024	0.024	0.000	0.000	0.000	0.000
148	A	164	LEU	0	-0.012	-0.007	42.989	0.000	0.000	0.000	0.000	0.000	0.000
149	A	165	ASP	-1	-0.855	-0.933	45.791	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	166	ALA	0	-0.004	0.016	47.601	0.001	0.001	0.000	0.000	0.000	0.000
151	A	167	LEU	0	-0.066	-0.004	48.939	0.001	0.001	0.000	0.000	0.000	0.000
152	A	168	HIS	0	0.031	0.011	51.671	0.000	0.000	0.000	0.000	0.000	0.000
153	A	169	VAL	0	-0.040	-0.030	54.922	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	170	VAL	0	0.010	-0.001	56.188	0.001	0.001	0.000	0.000	0.000	0.000
155	A	171	ASN	0	-0.046	-0.039	58.307	0.000	0.000	0.000	0.000	0.000	0.000
156	A	172	TYR	0	0.018	0.000	61.668	0.000	0.000	0.000	0.000	0.000	0.000
157	A	173	ASN	0	-0.004	0.003	63.813	0.000	0.000	0.000	0.000	0.000	0.000
158	A	174	GLY	0	0.014	0.018	60.776	0.001	0.001	0.000	0.000	0.000	0.000
159	A	175	LEU	0	-0.022	0.008	58.308	0.000	0.000	0.000	0.000	0.000	0.000
160	A	176	LEU	0	0.022	0.007	51.287	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	177	SER	0	0.050	0.019	54.040	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	178	SER	0	-0.035	-0.020	51.082	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	179	ILE	0	0.008	0.010	45.464	0.001	0.001	0.000	0.000	0.000	0.000
164	A	180	GLU	-1	-0.943	-0.970	47.907	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	181	ILE	0	-0.027	-0.011	41.482	0.001	0.001	0.000	0.000	0.000	0.000
166	A	182	GLY	0	0.022	0.015	44.853	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	183	THR	0	-0.038	-0.022	39.813	0.000	0.000	0.000	0.000	0.000	0.000
168	A	184	SER	0	-0.006	-0.015	41.965	0.001	0.001	0.000	0.000	0.000	0.000
169	A	185	THR	0	-0.040	-0.026	40.602	0.001	0.001	0.000	0.000	0.000	0.000
170	A	186	HIS	0	-0.020	-0.013	40.904	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	187	THR	0	0.031	0.026	44.410	0.002	0.002	0.000	0.000	0.000	0.000
172	A	188	ILE	0	-0.013	-0.004	41.173	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	189	ILE	0	0.024	0.020	45.773	0.002	0.002	0.000	0.000	0.000	0.000
174	A	190	ILE	0	-0.026	-0.013	43.508	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	191	THR	0	0.028	0.003	48.174	0.003	0.003	0.000	0.000	0.000	0.000
176	A	192	ARG	1	0.770	0.880	50.108	0.025	0.025	0.000	0.000	0.000	0.000
177	A	193	THR	0	-0.008	-0.025	52.489	0.001	0.001	0.000	0.000	0.000	0.000
178	A	194	ASN	0	0.056	0.005	54.244	0.000	0.000	0.000	0.000	0.000	0.000
179	A	195	MET	0	-0.081	-0.035	54.026	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	196	GLY	0	-0.004	0.009	50.383	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	197	PHE	0	0.029	0.012	47.097	0.001	0.001	0.000	0.000	0.000	0.000
182	A	198	LEU	0	-0.028	-0.003	48.686	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	199	VAL	0	-0.010	-0.001	44.249	0.001	0.001	0.000	0.000	0.000	0.000
184	A	200	GLU	-1	-0.798	-0.899	47.717	-0.034	-0.034	0.000	0.000	0.000	0.000
185	A	201	VAL	0	0.027	0.012	43.562	0.000	0.000	0.000	0.000	0.000	0.000
186	A	202	GLN	0	-0.009	-0.027	46.872	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	203	GLU	-1	-0.874	-0.919	44.411	-0.050	-0.050	0.000	0.000	0.000	0.000
188	A	217	VAL	0	0.010	0.026	50.227	0.001	0.001	0.000	0.000	0.000	0.000
189	A	218	LYS	1	0.915	0.959	43.793	0.056	0.056	0.000	0.000	0.000	0.000
190	A	219	PHE	0	0.049	0.006	48.432	0.001	0.001	0.000	0.000	0.000	0.000
191	A	220	SER	0	-0.023	-0.031	46.593	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	221	LEU	0	-0.024	-0.003	48.551	0.002	0.002	0.000	0.000	0.000	0.000
193	A	222	LEU	0	0.000	0.011	42.574	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	223	HIS	0	-0.011	0.006	46.697	0.001	0.001	0.000	0.000	0.000	0.000
195	A	224	GLU	-1	-0.726	-0.871	46.484	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	225	SER	0	-0.031	-0.032	46.493	0.000	0.000	0.000	0.000	0.000	0.000
197	A	226	ALA	0	-0.008	0.006	41.889	0.000	0.000	0.000	0.000	0.000	0.000
198	A	227	PHE	0	-0.013	-0.031	40.451	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	228	LYS	1	0.825	0.915	43.155	0.030	0.030	0.000	0.000	0.000	0.000
200	A	229	PRO	0	-0.004	0.005	40.245	0.002	0.002	0.000	0.000	0.000	0.000
201	A	230	PHE	0	-0.026	-0.003	36.561	0.001	0.001	0.000	0.000	0.000	0.000
202	A	231	THR	0	-0.044	-0.001	41.115	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:MET)