FMO DATABASE

FMODB ID: 141ZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2317391.485414
FMO2-HF: Nuclear repulsion	2237730.39147
FMO2-HF: Total energy	-79661.093945
FMO2-MP2: Total energy	-79894.45846

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.
1.689	3.158	-0.011	-0.698	-0.761	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 : 0.011 / q_NPA : -0.008

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	0.014	0.010	3.885	1.644	3.113	-0.011	-0.698	-0.761	0.002
4	A	13	PRO	0	0.073	0.049	6.004	0.161	0.161	0.000	0.000	0.000	0.000
5	A	14	LYS	1	1.006	0.989	7.985	-0.368	-0.368	0.000	0.000	0.000	0.000
6	A	15	LYS	1	0.853	0.898	11.649	-0.133	-0.133	0.000	0.000	0.000	0.000
7	A	16	ASP	-1	-0.827	-0.917	9.413	-0.078	-0.078	0.000	0.000	0.000	0.000
8	A	17	MET	0	-0.037	-0.012	8.623	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	18	GLU	-1	-0.817	-0.888	12.588	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	19	LYS	1	0.850	0.926	13.659	0.037	0.037	0.000	0.000	0.000	0.000
11	A	20	GLY	0	0.006	0.009	14.586	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	21	VAL	0	0.014	0.006	15.798	0.004	0.004	0.000	0.000	0.000	0.000
13	A	22	ILE	0	0.004	-0.007	18.518	0.011	0.011	0.000	0.000	0.000	0.000
14	A	23	PHE	0	0.054	0.009	18.672	0.004	0.004	0.000	0.000	0.000	0.000
15	A	24	SER	0	-0.023	-0.014	19.854	0.003	0.003	0.000	0.000	0.000	0.000
16	A	25	ASP	-1	-0.808	-0.897	21.585	-0.102	-0.102	0.000	0.000	0.000	0.000
17	A	26	LEU	0	0.013	0.008	23.891	0.012	0.012	0.000	0.000	0.000	0.000
18	A	27	CYS	0	-0.048	-0.010	23.440	0.009	0.009	0.000	0.000	0.000	0.000
19	A	28	ASN	0	-0.042	-0.008	23.173	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	29	PHE	0	0.028	0.010	27.048	0.007	0.007	0.000	0.000	0.000	0.000
21	A	30	LEU	0	0.007	0.011	28.520	0.001	0.001	0.000	0.000	0.000	0.000
22	A	31	ILE	0	0.011	-0.001	31.142	0.008	0.008	0.000	0.000	0.000	0.000
23	A	32	THR	0	-0.027	-0.008	33.228	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	33	GLN	0	0.011	-0.004	35.920	0.003	0.003	0.000	0.000	0.000	0.000
25	A	34	THR	0	0.018	0.000	38.780	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	35	LEU	0	0.017	0.009	41.202	0.001	0.001	0.000	0.000	0.000	0.000
27	A	36	GLN	0	0.030	0.017	43.067	0.001	0.001	0.000	0.000	0.000	0.000
28	A	37	GLY	0	-0.066	-0.061	43.979	0.002	0.002	0.000	0.000	0.000	0.000
29	A	38	TRP	0	0.003	0.006	39.290	0.000	0.000	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.849	0.922	34.790	0.070	0.070	0.000	0.000	0.000	0.000
31	A	40	VAL	0	-0.023	-0.007	34.361	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	41	TYR	0	-0.051	-0.035	26.227	0.004	0.004	0.000	0.000	0.000	0.000
33	A	42	TRP	0	0.010	-0.015	28.809	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	43	ALA	0	0.007	0.014	27.455	0.007	0.007	0.000	0.000	0.000	0.000
35	A	44	GLY	0	0.074	0.041	27.797	0.009	0.009	0.000	0.000	0.000	0.000
36	A	45	ILE	0	-0.075	-0.028	28.602	0.008	0.008	0.000	0.000	0.000	0.000
37	A	46	GLU	-1	-0.847	-0.913	32.424	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	47	PHE	0	0.030	-0.006	33.850	0.006	0.006	0.000	0.000	0.000	0.000
39	A	48	ASP	-1	-0.852	-0.911	37.847	-0.063	-0.063	0.000	0.000	0.000	0.000
40	A	49	VAL	0	-0.011	-0.011	40.029	0.004	0.004	0.000	0.000	0.000	0.000
41	A	50	SER	0	0.010	0.003	42.604	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	51	GLN	0	0.054	0.021	44.411	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	52	LYS	1	0.898	0.963	47.106	0.042	0.042	0.000	0.000	0.000	0.000
44	A	53	GLY	0	0.015	0.009	50.430	0.000	0.000	0.000	0.000	0.000	0.000
45	A	54	MET	0	0.067	0.044	49.317	0.001	0.001	0.000	0.000	0.000	0.000
46	A	55	ALA	0	0.026	0.029	52.453	0.001	0.001	0.000	0.000	0.000	0.000
47	A	56	LEU	0	-0.022	-0.007	55.699	0.001	0.001	0.000	0.000	0.000	0.000
48	A	57	LEU	0	0.021	0.012	51.301	0.001	0.001	0.000	0.000	0.000	0.000
49	A	58	THR	0	0.016	-0.020	54.265	0.001	0.001	0.000	0.000	0.000	0.000
50	A	59	ARG	1	0.953	0.984	56.816	0.029	0.029	0.000	0.000	0.000	0.000
51	A	60	LEU	0	-0.041	-0.005	57.945	0.001	0.001	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.812	0.923	55.660	0.036	0.036	0.000	0.000	0.000	0.000
53	A	62	THR	0	-0.052	-0.022	59.566	0.001	0.001	0.000	0.000	0.000	0.000
54	A	70	ALA	0	0.037	0.003	64.404	0.000	0.000	0.000	0.000	0.000	0.000
55	A	71	MET	0	0.056	0.030	63.799	0.000	0.000	0.000	0.000	0.000	0.000
56	A	72	THR	0	0.035	0.008	59.789	0.000	0.000	0.000	0.000	0.000	0.000
57	A	73	ARG	1	0.876	0.928	60.584	0.025	0.025	0.000	0.000	0.000	0.000
58	A	74	ASN	0	-0.008	-0.019	62.220	0.000	0.000	0.000	0.000	0.000	0.000
59	A	75	LEU	0	0.025	0.029	60.116	0.000	0.000	0.000	0.000	0.000	0.000
60	A	76	PHE	0	0.003	0.005	55.481	0.000	0.000	0.000	0.000	0.000	0.000
61	A	77	PRO	0	0.044	0.030	58.700	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	78	HIS	0	-0.001	-0.021	54.216	0.001	0.001	0.000	0.000	0.000	0.000
63	A	79	LEU	0	0.024	0.013	53.014	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	80	PHE	0	-0.057	-0.029	55.924	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	81	GLN	0	-0.015	0.000	59.435	0.000	0.000	0.000	0.000	0.000	0.000
66	A	82	ASN	0	0.036	0.019	56.401	0.001	0.001	0.000	0.000	0.000	0.000
67	A	83	PRO	0	0.010	0.006	58.515	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	84	ASN	0	-0.008	-0.017	55.620	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	85	SER	0	-0.054	-0.003	53.585	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	86	VAL	0	-0.011	-0.015	48.883	0.000	0.000	0.000	0.000	0.000	0.000
71	A	87	ILE	0	0.004	0.012	49.884	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	88	GLN	0	-0.041	-0.012	44.946	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	89	SER	0	0.046	0.030	42.641	0.002	0.002	0.000	0.000	0.000	0.000
74	A	90	PRO	0	0.032	-0.003	44.252	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	91	ILE	0	0.009	0.014	38.293	0.000	0.000	0.000	0.000	0.000	0.000
76	A	92	TRP	0	0.025	0.013	39.740	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	93	ALA	0	0.027	0.008	41.299	0.001	0.001	0.000	0.000	0.000	0.000
78	A	94	LEU	0	0.009	0.012	37.207	0.001	0.001	0.000	0.000	0.000	0.000
79	A	95	ARG	1	0.788	0.905	33.304	0.086	0.086	0.000	0.000	0.000	0.000
80	A	96	VAL	0	0.054	0.027	37.750	0.000	0.000	0.000	0.000	0.000	0.000
81	A	97	ILE	0	-0.018	-0.003	40.360	0.002	0.002	0.000	0.000	0.000	0.000
82	A	98	LEU	0	-0.034	-0.015	34.504	0.001	0.001	0.000	0.000	0.000	0.000
83	A	99	ALA	0	0.010	0.006	35.959	0.001	0.001	0.000	0.000	0.000	0.000
84	A	100	ALA	0	0.032	0.019	36.989	0.002	0.002	0.000	0.000	0.000	0.000
85	A	101	GLY	0	0.040	0.019	37.898	0.003	0.003	0.000	0.000	0.000	0.000
86	A	102	LEU	0	-0.059	-0.034	31.681	0.001	0.001	0.000	0.000	0.000	0.000
87	A	103	GLN	0	0.013	-0.004	35.297	0.004	0.004	0.000	0.000	0.000	0.000
88	A	104	ASP	-1	-0.825	-0.907	38.023	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	105	GLN	0	-0.005	-0.001	31.610	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	106	LEU	0	-0.057	-0.036	34.564	0.002	0.002	0.000	0.000	0.000	0.000
91	A	107	LEU	0	-0.032	-0.019	35.854	0.002	0.002	0.000	0.000	0.000	0.000
92	A	108	ASP	-1	-0.942	-0.948	38.240	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	109	HIS	0	-0.053	-0.034	32.305	0.001	0.001	0.000	0.000	0.000	0.000
94	A	110	SER	0	0.022	0.006	34.304	0.000	0.000	0.000	0.000	0.000	0.000
95	A	111	LEU	0	-0.012	-0.007	32.752	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	112	VAL	0	-0.019	-0.007	31.278	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	113	GLU	-1	-0.842	-0.894	28.731	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	114	PRO	0	-0.025	-0.032	24.229	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	115	LEU	0	-0.039	-0.012	26.460	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	116	THR	0	0.077	0.022	28.038	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	117	GLY	0	0.012	0.016	28.635	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	118	ALA	0	-0.050	-0.042	25.816	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	119	LEU	0	-0.027	-0.007	27.715	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	120	GLY	0	0.069	0.041	31.120	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	121	LEU	0	-0.003	-0.006	27.360	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	122	ILE	0	-0.028	-0.022	26.354	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	123	SER	0	-0.009	-0.001	30.388	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	124	ASP	-1	-0.841	-0.927	33.642	-0.062	-0.062	0.000	0.000	0.000	0.000
109	A	125	TRP	0	-0.080	-0.019	29.371	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	126	LEU	0	-0.031	-0.006	32.565	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	127	LEU	0	0.024	0.014	34.942	0.001	0.001	0.000	0.000	0.000	0.000
112	A	128	THR	0	-0.061	-0.048	36.335	0.001	0.001	0.000	0.000	0.000	0.000
113	A	129	THR	0	-0.069	-0.030	34.132	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	130	THR	0	0.030	-0.001	36.653	0.000	0.000	0.000	0.000	0.000	0.000
115	A	131	SER	0	-0.026	-0.003	31.758	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	132	THR	0	0.062	0.021	31.204	0.001	0.001	0.000	0.000	0.000	0.000
117	A	133	HIS	0	-0.004	0.000	23.076	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	134	PHE	0	0.063	0.047	26.446	0.004	0.004	0.000	0.000	0.000	0.000
119	A	135	ASN	0	0.031	0.004	23.671	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	136	LEU	0	-0.020	-0.006	23.142	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	137	ARG	1	0.886	0.911	21.406	0.167	0.167	0.000	0.000	0.000	0.000
122	A	138	THR	0	0.004	0.005	21.541	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	139	ARG	1	0.949	0.978	16.644	0.246	0.246	0.000	0.000	0.000	0.000
124	A	140	SER	0	0.080	0.048	19.310	0.005	0.005	0.000	0.000	0.000	0.000
125	A	141	VAL	0	0.034	0.020	20.632	0.006	0.006	0.000	0.000	0.000	0.000
126	A	142	LYS	1	0.859	0.937	17.877	0.236	0.236	0.000	0.000	0.000	0.000
127	A	143	ASP	-1	-0.858	-0.941	15.960	-0.170	-0.170	0.000	0.000	0.000	0.000
128	A	144	GLN	0	0.003	0.006	17.234	0.022	0.022	0.000	0.000	0.000	0.000
129	A	145	LEU	0	-0.015	0.018	18.944	0.013	0.013	0.000	0.000	0.000	0.000
130	A	146	SER	0	-0.027	-0.036	18.605	0.013	0.013	0.000	0.000	0.000	0.000
131	A	147	LEU	0	0.030	0.008	20.382	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	148	ARG	1	0.946	0.972	22.298	0.005	0.005	0.000	0.000	0.000	0.000
133	A	149	MET	0	0.007	0.021	24.142	0.000	0.000	0.000	0.000	0.000	0.000
134	A	150	LEU	0	0.046	0.031	24.061	0.000	0.000	0.000	0.000	0.000	0.000
135	A	151	SER	0	0.006	0.000	26.248	0.000	0.000	0.000	0.000	0.000	0.000
136	A	152	LEU	0	-0.027	0.004	28.357	0.002	0.002	0.000	0.000	0.000	0.000
137	A	153	ILE	0	0.067	0.039	27.559	0.000	0.000	0.000	0.000	0.000	0.000
138	A	154	ARG	1	0.814	0.894	28.132	0.061	0.061	0.000	0.000	0.000	0.000
139	A	155	SER	0	-0.028	-0.023	31.878	0.002	0.002	0.000	0.000	0.000	0.000
140	A	156	ASN	0	0.008	-0.007	33.793	0.004	0.004	0.000	0.000	0.000	0.000
141	A	157	ILE	0	0.004	0.017	33.430	0.000	0.000	0.000	0.000	0.000	0.000
142	A	158	LEU	0	0.003	0.002	34.788	0.001	0.001	0.000	0.000	0.000	0.000
143	A	159	GLN	0	0.004	0.014	37.888	0.002	0.002	0.000	0.000	0.000	0.000
144	A	160	PHE	0	0.026	0.012	39.336	0.001	0.001	0.000	0.000	0.000	0.000
145	A	161	ILE	0	0.001	-0.006	38.316	0.001	0.001	0.000	0.000	0.000	0.000
146	A	162	ASN	0	-0.049	-0.041	41.431	0.002	0.002	0.000	0.000	0.000	0.000
147	A	163	LYS	1	0.786	0.888	41.747	0.028	0.028	0.000	0.000	0.000	0.000
148	A	164	LEU	0	0.005	0.007	43.315	0.001	0.001	0.000	0.000	0.000	0.000
149	A	165	ASP	-1	-0.836	-0.919	46.147	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	166	ALA	0	-0.006	0.010	48.057	0.001	0.001	0.000	0.000	0.000	0.000
151	A	167	LEU	0	-0.079	0.000	49.267	0.001	0.001	0.000	0.000	0.000	0.000
152	A	168	HIS	0	0.056	0.025	51.974	0.000	0.000	0.000	0.000	0.000	0.000
153	A	169	VAL	0	-0.028	-0.025	55.096	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	170	VAL	0	0.008	0.001	56.341	0.001	0.001	0.000	0.000	0.000	0.000
155	A	171	ASN	0	-0.027	-0.032	58.625	0.000	0.000	0.000	0.000	0.000	0.000
156	A	172	TYR	0	0.009	-0.003	62.072	0.000	0.000	0.000	0.000	0.000	0.000
157	A	173	ASN	0	-0.009	0.001	63.229	0.000	0.000	0.000	0.000	0.000	0.000
158	A	174	GLY	0	0.011	0.022	60.903	0.000	0.000	0.000	0.000	0.000	0.000
159	A	175	LEU	0	-0.023	0.003	58.628	0.000	0.000	0.000	0.000	0.000	0.000
160	A	176	LEU	0	0.021	0.016	51.592	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	177	SER	0	0.040	0.002	54.196	0.000	0.000	0.000	0.000	0.000	0.000
162	A	178	SER	0	-0.037	-0.029	51.325	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	179	ILE	0	0.013	0.012	45.686	0.001	0.001	0.000	0.000	0.000	0.000
164	A	180	GLU	-1	-0.941	-0.966	48.244	-0.030	-0.030	0.000	0.000	0.000	0.000
165	A	181	ILE	0	-0.022	-0.013	41.908	0.001	0.001	0.000	0.000	0.000	0.000
166	A	182	GLY	0	0.014	0.017	45.296	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	183	THR	0	0.005	-0.011	39.724	0.001	0.001	0.000	0.000	0.000	0.000
168	A	184	SER	0	-0.030	-0.028	41.714	0.001	0.001	0.000	0.000	0.000	0.000
169	A	185	THR	0	-0.037	-0.024	40.809	0.001	0.001	0.000	0.000	0.000	0.000
170	A	186	HIS	0	-0.023	-0.011	41.175	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	187	THR	0	-0.012	-0.001	44.668	0.002	0.002	0.000	0.000	0.000	0.000
172	A	188	ILE	0	-0.006	0.008	41.334	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	189	ILE	0	0.018	0.013	45.942	0.002	0.002	0.000	0.000	0.000	0.000
174	A	190	ILE	0	-0.020	-0.005	43.601	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	191	THR	0	0.021	-0.006	48.237	0.002	0.002	0.000	0.000	0.000	0.000
176	A	192	ARG	1	0.763	0.875	50.325	0.027	0.027	0.000	0.000	0.000	0.000
177	A	193	THR	0	-0.015	-0.032	52.909	0.001	0.001	0.000	0.000	0.000	0.000
178	A	194	ASN	0	0.041	-0.001	54.530	0.000	0.000	0.000	0.000	0.000	0.000
179	A	195	MET	0	-0.062	-0.024	54.286	0.000	0.000	0.000	0.000	0.000	0.000
180	A	196	GLY	0	-0.012	-0.004	50.553	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	197	PHE	0	0.037	0.025	47.001	0.001	0.001	0.000	0.000	0.000	0.000
182	A	198	LEU	0	-0.017	0.002	48.769	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	199	VAL	0	-0.035	-0.011	44.474	0.001	0.001	0.000	0.000	0.000	0.000
184	A	200	GLU	-1	-0.794	-0.895	47.938	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	201	VAL	0	0.022	0.014	43.718	0.000	0.000	0.000	0.000	0.000	0.000
186	A	202	GLN	0	-0.005	-0.023	47.009	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	203	GLU	-1	-0.769	-0.858	44.433	-0.049	-0.049	0.000	0.000	0.000	0.000
188	A	217	VAL	0	0.010	0.020	50.450	0.001	0.001	0.000	0.000	0.000	0.000
189	A	218	LYS	1	0.811	0.899	44.500	0.050	0.050	0.000	0.000	0.000	0.000
190	A	219	PHE	0	0.041	-0.003	48.599	0.001	0.001	0.000	0.000	0.000	0.000
191	A	220	SER	0	-0.014	-0.042	46.634	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	221	LEU	0	-0.017	-0.008	48.391	0.002	0.002	0.000	0.000	0.000	0.000
193	A	222	LEU	0	0.005	0.022	42.705	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	223	HIS	0	-0.005	0.010	46.745	0.001	0.001	0.000	0.000	0.000	0.000
195	A	224	GLU	-1	-0.752	-0.879	46.558	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	225	SER	0	-0.031	-0.037	46.534	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	226	ALA	0	-0.011	0.001	42.117	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	227	PHE	0	-0.012	-0.029	40.368	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	228	LYS	1	0.848	0.919	43.235	0.031	0.031	0.000	0.000	0.000	0.000
200	A	229	PRO	0	-0.036	-0.009	40.019	0.002	0.002	0.000	0.000	0.000	0.000
201	A	230	PHE	0	-0.002	0.006	36.894	0.000	0.000	0.000	0.000	0.000	0.000
202	A	231	THR	0	-0.056	-0.002	41.348	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)