FMO DATABASE

FMODB ID: LNJ49

Calculation Name: 1YOX-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YOX

Chain ID: B

ChEMBL ID:

UniProt ID: Q9HXU4

Base Structure: X-ray

Registration Date: 2023-09-21

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2099540.057211
FMO2-HF: Nuclear repulsion	2022875.669396
FMO2-HF: Total energy	-76664.387815
FMO2-MP2: Total energy	-76886.210007

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(B:2:ALA)

Summations of interaction energy for fragment #1(B: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.
-13.366	-8.776	4.158	-4.784	-3.965	-0.035

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / 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	B	4	HIS	0	-0.015	-0.001	3.880	-0.810	1.008	-0.009	-1.023	-0.786	0.004
4	B	5	GLU	-1	-0.965	-0.980	5.833	-1.385	-1.385	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.037	-0.017	8.163	0.318	0.318	0.000	0.000	0.000	0.000
6	B	7	ASP	-1	-0.758	-0.855	11.631	-0.486	-0.486	0.000	0.000	0.000	0.000
7	B	8	TYR	0	-0.074	-0.055	14.745	0.017	0.017	0.000	0.000	0.000	0.000
8	B	9	ARG	1	0.830	0.891	17.588	0.349	0.349	0.000	0.000	0.000	0.000
9	B	10	ILE	0	0.003	0.001	20.506	-0.006	-0.006	0.000	0.000	0.000	0.000
10	B	11	LEU	0	-0.050	-0.018	23.104	0.024	0.024	0.000	0.000	0.000	0.000
11	B	12	GLY	0	0.070	0.040	26.682	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	13	GLU	-1	-0.889	-0.953	29.164	-0.188	-0.188	0.000	0.000	0.000	0.000
13	B	14	SER	0	-0.093	-0.063	31.362	0.011	0.011	0.000	0.000	0.000	0.000
14	B	15	MET	0	-0.064	-0.017	30.749	-0.002	-0.002	0.000	0.000	0.000	0.000
15	B	16	GLN	0	-0.039	-0.018	26.388	-0.005	-0.005	0.000	0.000	0.000	0.000
16	B	17	THR	0	-0.023	-0.014	24.966	0.007	0.007	0.000	0.000	0.000	0.000
17	B	18	VAL	0	-0.004	0.002	18.884	0.012	0.012	0.000	0.000	0.000	0.000
18	B	19	GLU	-1	-0.783	-0.839	21.461	-0.337	-0.337	0.000	0.000	0.000	0.000
19	B	20	ILE	0	0.018	0.008	15.155	-0.008	-0.008	0.000	0.000	0.000	0.000
20	B	21	GLU	-1	-0.821	-0.907	16.430	-0.372	-0.372	0.000	0.000	0.000	0.000
21	B	22	LEU	0	-0.024	-0.002	13.632	-0.097	-0.097	0.000	0.000	0.000	0.000
22	B	23	ASP	-1	-0.817	-0.915	13.539	-0.389	-0.389	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.082	-0.045	14.404	-0.063	-0.063	0.000	0.000	0.000	0.000
24	B	25	GLY	0	0.001	0.008	13.099	-0.023	-0.023	0.000	0.000	0.000	0.000
25	B	26	GLU	-1	-0.833	-0.913	9.856	-1.484	-1.484	0.000	0.000	0.000	0.000
26	B	27	THR	0	-0.043	-0.029	10.973	0.259	0.259	0.000	0.000	0.000	0.000
27	B	28	VAL	0	-0.005	0.004	11.201	-0.242	-0.242	0.000	0.000	0.000	0.000
28	B	29	ILE	0	-0.041	-0.023	11.481	0.148	0.148	0.000	0.000	0.000	0.000
29	B	30	ALA	0	0.079	0.038	14.636	0.004	0.004	0.000	0.000	0.000	0.000
30	B	31	GLU	-1	-0.905	-0.960	18.252	-0.367	-0.367	0.000	0.000	0.000	0.000
31	B	32	ALA	0	0.000	-0.017	21.311	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	33	GLY	0	-0.047	-0.025	24.090	0.017	0.017	0.000	0.000	0.000	0.000
33	B	34	ALA	0	0.036	0.031	22.430	0.013	0.013	0.000	0.000	0.000	0.000
34	B	35	MET	0	-0.029	0.004	22.698	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	36	ASN	0	-0.060	-0.039	24.115	0.017	0.017	0.000	0.000	0.000	0.000
36	B	37	TYR	0	-0.059	-0.062	25.546	0.031	0.031	0.000	0.000	0.000	0.000
37	B	38	MET	0	0.003	0.006	23.135	-0.037	-0.037	0.000	0.000	0.000	0.000
38	B	39	THR	0	-0.005	-0.007	23.176	0.023	0.023	0.000	0.000	0.000	0.000
39	B	40	GLY	0	0.011	-0.002	24.645	-0.009	-0.009	0.000	0.000	0.000	0.000
40	B	41	ASP	-1	-0.797	-0.881	21.959	-0.251	-0.251	0.000	0.000	0.000	0.000
41	B	42	ILE	0	-0.022	0.013	19.261	-0.030	-0.030	0.000	0.000	0.000	0.000
42	B	43	ARG	1	0.802	0.893	20.186	0.349	0.349	0.000	0.000	0.000	0.000
43	B	44	PHE	0	0.032	0.006	19.338	-0.042	-0.042	0.000	0.000	0.000	0.000
44	B	45	THR	0	-0.003	0.007	17.781	0.041	0.041	0.000	0.000	0.000	0.000
45	B	46	ALA	0	-0.016	-0.007	19.031	-0.032	-0.032	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.884	0.946	13.351	0.455	0.455	0.000	0.000	0.000	0.000
47	B	75	MET	0	-0.058	-0.036	14.531	0.017	0.017	0.000	0.000	0.000	0.000
48	B	76	THR	0	-0.014	-0.004	17.671	0.001	0.001	0.000	0.000	0.000	0.000
49	B	77	HIS	0	0.033	0.021	13.458	-0.074	-0.074	0.000	0.000	0.000	0.000
50	B	78	PHE	0	0.015	-0.009	16.008	0.104	0.104	0.000	0.000	0.000	0.000
51	B	79	THR	0	0.057	0.017	14.209	-0.087	-0.087	0.000	0.000	0.000	0.000
52	B	80	ASN	0	-0.039	-0.022	15.887	0.139	0.139	0.000	0.000	0.000	0.000
53	B	81	GLU	-1	-0.921	-0.971	16.770	-0.502	-0.502	0.000	0.000	0.000	0.000
54	B	82	GLY	0	-0.036	-0.023	19.199	0.053	0.053	0.000	0.000	0.000	0.000
55	B	83	GLN	0	-0.128	-0.063	19.757	0.001	0.001	0.000	0.000	0.000	0.000
56	B	84	GLY	0	0.002	0.000	20.184	0.006	0.006	0.000	0.000	0.000	0.000
57	B	85	LYS	1	0.850	0.910	17.106	0.427	0.427	0.000	0.000	0.000	0.000
58	B	86	GLN	0	-0.039	0.014	18.655	0.059	0.059	0.000	0.000	0.000	0.000
59	B	87	HIS	0	0.020	-0.018	18.915	-0.046	-0.046	0.000	0.000	0.000	0.000
60	B	88	VAL	0	-0.023	-0.025	19.306	0.035	0.035	0.000	0.000	0.000	0.000
61	B	89	ALA	0	-0.023	0.013	20.677	-0.029	-0.029	0.000	0.000	0.000	0.000
62	B	90	PHE	0	0.029	0.004	18.446	0.008	0.008	0.000	0.000	0.000	0.000
63	B	91	ALA	0	0.028	0.007	22.929	0.002	0.002	0.000	0.000	0.000	0.000
64	B	92	ALA	0	0.052	0.038	24.723	0.001	0.001	0.000	0.000	0.000	0.000
65	B	93	PRO	0	-0.023	-0.009	26.002	0.015	0.015	0.000	0.000	0.000	0.000
66	B	94	TYR	0	-0.075	-0.073	26.137	0.024	0.024	0.000	0.000	0.000	0.000
67	B	95	PRO	0	0.020	0.015	30.012	-0.011	-0.011	0.000	0.000	0.000	0.000
68	B	96	GLY	0	0.002	-0.012	29.388	0.011	0.011	0.000	0.000	0.000	0.000
69	B	97	SER	0	0.043	0.037	27.039	-0.006	-0.006	0.000	0.000	0.000	0.000
70	B	98	VAL	0	0.003	-0.002	21.271	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	99	VAL	0	-0.056	-0.037	19.932	0.017	0.017	0.000	0.000	0.000	0.000
72	B	100	ALA	0	0.046	0.030	16.597	-0.028	-0.028	0.000	0.000	0.000	0.000
73	B	101	VAL	0	-0.068	-0.044	14.644	0.074	0.074	0.000	0.000	0.000	0.000
74	B	102	ASP	-1	-0.797	-0.897	10.207	-1.055	-1.055	0.000	0.000	0.000	0.000
75	B	103	LEU	0	-0.033	-0.026	8.862	0.163	0.163	0.000	0.000	0.000	0.000
76	B	104	ASP	-1	-0.861	-0.923	8.386	-0.223	-0.223	0.000	0.000	0.000	0.000
77	B	105	ASP	-1	-0.976	-0.977	10.966	-0.205	-0.205	0.000	0.000	0.000	0.000
78	B	106	VAL	0	-0.159	-0.081	13.398	0.065	0.065	0.000	0.000	0.000	0.000
79	B	107	GLY	0	-0.026	-0.006	13.088	0.023	0.023	0.000	0.000	0.000	0.000
80	B	108	GLY	0	0.045	0.028	9.484	0.111	0.111	0.000	0.000	0.000	0.000
81	B	109	ARG	1	0.682	0.804	10.244	-0.060	-0.060	0.000	0.000	0.000	0.000
82	B	110	LEU	0	0.019	0.020	12.947	0.021	0.021	0.000	0.000	0.000	0.000
83	B	111	PHE	0	-0.040	-0.021	15.538	-0.011	-0.011	0.000	0.000	0.000	0.000
84	B	112	CYS	0	0.027	0.001	18.428	-0.013	-0.013	0.000	0.000	0.000	0.000
85	B	113	GLN	0	-0.072	-0.045	20.279	0.022	0.022	0.000	0.000	0.000	0.000
86	B	114	LYS	1	0.891	0.932	21.954	0.207	0.207	0.000	0.000	0.000	0.000
87	B	115	ASP	-1	-0.872	-0.927	23.040	-0.208	-0.208	0.000	0.000	0.000	0.000
88	B	116	SER	0	-0.035	-0.001	23.093	0.011	0.011	0.000	0.000	0.000	0.000
89	B	117	PHE	0	-0.008	0.005	14.997	-0.019	-0.019	0.000	0.000	0.000	0.000
90	B	118	LEU	0	-0.015	0.003	18.642	0.035	0.035	0.000	0.000	0.000	0.000
91	B	119	CYS	0	-0.030	-0.004	16.200	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	120	ALA	0	-0.010	-0.004	11.428	0.022	0.022	0.000	0.000	0.000	0.000
93	B	121	ALA	0	0.094	0.062	8.333	0.094	0.094	0.000	0.000	0.000	0.000
94	B	122	TYR	0	-0.010	-0.001	6.970	0.126	0.126	0.000	0.000	0.000	0.000
95	B	123	GLY	0	0.049	0.029	4.931	-0.978	-0.978	0.000	0.000	0.000	0.000
96	B	124	THR	0	-0.054	-0.029	5.484	0.677	0.677	0.000	0.000	0.000	0.000
97	B	125	ARG	1	0.832	0.910	7.302	0.315	0.315	0.000	0.000	0.000	0.000
98	B	126	VAL	0	0.018	0.002	9.728	0.063	0.063	0.000	0.000	0.000	0.000
99	B	127	GLY	0	-0.010	-0.005	13.497	0.054	0.054	0.000	0.000	0.000	0.000
100	B	128	ILE	0	-0.059	-0.027	16.413	-0.021	-0.021	0.000	0.000	0.000	0.000
101	B	129	ALA	0	-0.014	0.007	19.579	0.024	0.024	0.000	0.000	0.000	0.000
102	B	130	PHE	0	0.027	0.006	20.888	0.025	0.025	0.000	0.000	0.000	0.000
103	B	131	THR	0	-0.026	-0.025	24.628	-0.021	-0.021	0.000	0.000	0.000	0.000
104	B	132	LYS	1	0.847	0.936	27.335	0.061	0.061	0.000	0.000	0.000	0.000
105	B	133	ARG	1	0.959	0.974	30.460	0.077	0.077	0.000	0.000	0.000	0.000
106	B	134	LEU	0	0.018	0.000	34.169	0.006	0.006	0.000	0.000	0.000	0.000
107	B	135	GLY	0	0.035	0.040	37.431	0.002	0.002	0.000	0.000	0.000	0.000
108	B	144	PHE	0	-0.016	-0.017	27.438	0.000	0.000	0.000	0.000	0.000	0.000
109	B	145	ILE	0	0.004	-0.011	23.387	0.010	0.010	0.000	0.000	0.000	0.000
110	B	146	LEU	0	0.005	0.020	22.428	-0.013	-0.013	0.000	0.000	0.000	0.000
111	B	147	GLN	0	0.065	0.013	17.929	0.025	0.025	0.000	0.000	0.000	0.000
112	B	148	LYS	1	0.835	0.915	14.950	0.071	0.071	0.000	0.000	0.000	0.000
113	B	149	LEU	0	0.023	0.018	12.453	-0.008	-0.008	0.000	0.000	0.000	0.000
114	B	150	GLU	-1	-0.744	-0.872	10.075	0.129	0.129	0.000	0.000	0.000	0.000
115	B	151	GLY	0	-0.042	-0.024	5.902	-0.143	-0.143	0.000	0.000	0.000	0.000
116	B	152	ASP	-1	-0.786	-0.856	2.350	-8.604	-5.832	4.167	-3.761	-3.179	-0.039
117	B	153	GLY	0	0.110	0.055	5.450	-0.544	-0.544	0.000	0.000	0.000	0.000
118	B	154	LEU	0	-0.022	0.004	7.471	0.389	0.389	0.000	0.000	0.000	0.000
119	B	155	VAL	0	-0.036	-0.020	11.077	-0.104	-0.104	0.000	0.000	0.000	0.000
120	B	156	PHE	0	0.000	-0.008	13.299	0.100	0.100	0.000	0.000	0.000	0.000
121	B	157	VAL	0	-0.006	-0.005	17.065	0.014	0.014	0.000	0.000	0.000	0.000
122	B	158	HIS	0	0.001	-0.010	19.994	-0.009	-0.009	0.000	0.000	0.000	0.000
123	B	159	ALA	0	-0.002	-0.011	23.791	0.016	0.016	0.000	0.000	0.000	0.000
124	B	160	GLY	0	0.019	0.014	26.851	0.005	0.005	0.000	0.000	0.000	0.000
125	B	161	GLY	0	-0.061	-0.046	30.238	0.012	0.012	0.000	0.000	0.000	0.000
126	B	162	THR	0	-0.001	-0.010	31.333	-0.007	-0.007	0.000	0.000	0.000	0.000
127	B	163	LEU	0	0.038	0.029	24.605	0.007	0.007	0.000	0.000	0.000	0.000
128	B	164	ILE	0	-0.040	-0.027	28.372	0.011	0.011	0.000	0.000	0.000	0.000
129	B	165	ARG	1	0.964	0.995	21.455	0.214	0.214	0.000	0.000	0.000	0.000
130	B	166	ARG	1	0.930	0.953	26.635	0.096	0.096	0.000	0.000	0.000	0.000
131	B	167	GLN	0	0.065	0.055	24.171	-0.026	-0.026	0.000	0.000	0.000	0.000
132	B	168	LEU	0	-0.062	-0.015	27.000	0.005	0.005	0.000	0.000	0.000	0.000
133	B	169	ASN	0	-0.053	-0.055	27.729	0.002	0.002	0.000	0.000	0.000	0.000
134	B	170	GLY	0	0.034	0.023	30.096	0.007	0.007	0.000	0.000	0.000	0.000
135	B	171	GLU	-1	-0.892	-0.926	31.588	-0.050	-0.050	0.000	0.000	0.000	0.000
136	B	172	THR	0	-0.035	-0.039	32.212	0.001	0.001	0.000	0.000	0.000	0.000
137	B	173	LEU	0	-0.011	0.001	30.479	0.000	0.000	0.000	0.000	0.000	0.000
138	B	174	ARG	1	0.939	0.961	33.528	0.048	0.048	0.000	0.000	0.000	0.000
139	B	175	VAL	0	0.005	0.010	30.512	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	176	ASP	-1	-0.770	-0.868	34.027	-0.098	-0.098	0.000	0.000	0.000	0.000
141	B	177	THR	0	0.027	-0.019	30.717	-0.005	-0.005	0.000	0.000	0.000	0.000
142	B	178	GLY	0	0.019	0.025	30.007	-0.008	-0.008	0.000	0.000	0.000	0.000
143	B	179	CYS	0	-0.104	-0.056	29.725	-0.009	-0.009	0.000	0.000	0.000	0.000
144	B	180	LEU	0	-0.001	0.016	25.371	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	181	VAL	0	0.006	0.019	22.317	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	182	ALA	0	0.049	0.009	19.759	-0.017	-0.017	0.000	0.000	0.000	0.000
147	B	183	PHE	0	-0.041	-0.027	20.483	0.020	0.020	0.000	0.000	0.000	0.000
148	B	184	THR	0	0.066	0.044	18.215	-0.025	-0.025	0.000	0.000	0.000	0.000
149	B	185	ASP	-1	-0.794	-0.894	16.707	-0.009	-0.009	0.000	0.000	0.000	0.000
150	B	186	GLY	0	0.019	0.015	19.775	-0.007	-0.007	0.000	0.000	0.000	0.000
151	B	187	ILE	0	-0.066	-0.023	23.017	0.001	0.001	0.000	0.000	0.000	0.000
152	B	188	ASP	-1	-0.875	-0.930	24.870	-0.011	-0.011	0.000	0.000	0.000	0.000
153	B	189	TYR	0	-0.020	-0.038	23.234	-0.014	-0.014	0.000	0.000	0.000	0.000
154	B	190	ASP	-1	-0.851	-0.912	28.451	-0.036	-0.036	0.000	0.000	0.000	0.000
155	B	191	VAL	0	0.010	0.018	29.901	-0.006	-0.006	0.000	0.000	0.000	0.000
156	B	192	GLN	0	-0.020	-0.021	32.859	0.004	0.004	0.000	0.000	0.000	0.000
157	B	193	LEU	0	0.028	0.019	36.620	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	194	ALA	0	-0.001	-0.002	39.650	0.004	0.004	0.000	0.000	0.000	0.000
159	B	195	GLY	0	0.002	0.007	41.153	0.003	0.003	0.000	0.000	0.000	0.000
160	B	196	GLY	0	-0.002	0.002	44.711	0.000	0.000	0.000	0.000	0.000	0.000
161	B	197	LEU	0	-0.060	-0.035	40.789	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	198	LYS	1	0.873	0.934	43.613	0.048	0.048	0.000	0.000	0.000	0.000
163	B	199	SER	0	0.042	0.004	43.293	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	200	MET	0	-0.021	0.007	42.490	0.002	0.002	0.000	0.000	0.000	0.000
165	B	201	LEU	0	-0.053	-0.042	46.077	0.003	0.003	0.000	0.000	0.000	0.000
166	B	202	PHE	0	-0.018	-0.010	46.299	0.001	0.001	0.000	0.000	0.000	0.000
167	B	203	GLY	0	0.062	0.044	45.671	0.002	0.002	0.000	0.000	0.000	0.000
168	B	204	GLY	0	-0.025	-0.001	46.758	0.002	0.002	0.000	0.000	0.000	0.000
169	B	205	GLU	-1	-0.892	-0.964	43.438	-0.057	-0.057	0.000	0.000	0.000	0.000
170	B	206	GLY	0	0.035	0.049	41.255	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	207	LEU	0	-0.042	-0.021	38.271	-0.005	-0.005	0.000	0.000	0.000	0.000
172	B	208	LEU	0	0.027	0.020	34.223	0.005	0.005	0.000	0.000	0.000	0.000
173	B	209	LEU	0	-0.045	-0.002	35.726	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	210	THR	0	0.024	-0.007	29.390	0.001	0.001	0.000	0.000	0.000	0.000
175	B	211	THR	0	-0.067	-0.045	32.822	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	212	LEU	0	0.023	0.005	27.295	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	213	LYS	1	0.925	0.957	29.352	0.023	0.023	0.000	0.000	0.000	0.000
178	B	214	GLY	0	0.028	0.038	27.991	0.000	0.000	0.000	0.000	0.000	0.000
179	B	215	SER	0	-0.023	-0.028	26.404	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	216	GLY	0	0.055	0.033	23.215	0.008	0.008	0.000	0.000	0.000	0.000
181	B	217	THR	0	-0.033	-0.018	21.346	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	218	VAL	0	-0.024	-0.020	22.609	-0.007	-0.007	0.000	0.000	0.000	0.000
183	B	219	TRP	0	0.040	0.009	19.298	0.000	0.000	0.000	0.000	0.000	0.000
184	B	220	LEU	0	-0.016	-0.007	24.729	0.002	0.002	0.000	0.000	0.000	0.000
185	B	221	GLN	0	0.066	0.041	27.275	-0.016	-0.016	0.000	0.000	0.000	0.000
186	B	222	SER	0	0.024	0.022	29.733	0.008	0.008	0.000	0.000	0.000	0.000
187	B	223	LEU	0	-0.067	-0.039	32.683	0.013	0.013	0.000	0.000	0.000	0.000
188	B	224	PRO	0	0.015	0.024	30.959	-0.008	-0.008	0.000	0.000	0.000	0.000
189	B	225	PHE	0	0.076	0.048	30.082	0.010	0.010	0.000	0.000	0.000	0.000
190	B	226	SER	0	0.026	0.010	31.735	0.008	0.008	0.000	0.000	0.000	0.000
191	B	227	ARG	1	0.845	0.897	33.484	0.113	0.113	0.000	0.000	0.000	0.000
192	B	228	LEU	0	-0.010	0.001	34.706	0.007	0.007	0.000	0.000	0.000	0.000
193	B	229	ALA	0	0.032	0.009	35.407	0.006	0.006	0.000	0.000	0.000	0.000
194	B	230	GLY	0	0.022	0.016	37.185	0.006	0.006	0.000	0.000	0.000	0.000
195	B	231	ARG	1	0.836	0.891	39.077	0.081	0.081	0.000	0.000	0.000	0.000
196	B	232	ILE	0	0.025	0.012	39.102	0.004	0.004	0.000	0.000	0.000	0.000
197	B	233	TYR	0	-0.008	0.012	40.999	0.004	0.004	0.000	0.000	0.000	0.000
198	B	234	ASP	-1	-0.769	-0.885	42.842	-0.065	-0.065	0.000	0.000	0.000	0.000
199	B	235	ALA	0	-0.062	-0.018	45.006	0.004	0.004	0.000	0.000	0.000	0.000
200	B	236	THR	0	-0.058	-0.038	45.232	0.001	0.001	0.000	0.000	0.000	0.000
201	B	237	PHE	0	-0.078	-0.033	43.264	0.005	0.005	0.000	0.000	0.000	0.000

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