FMO DATABASE

FMODB ID: 94JQ2

Calculation Name: 1YAC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YAC

Chain ID: A

ChEMBL ID:

UniProt ID: P21367

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	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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2286904.457661
FMO2-HF: Nuclear repulsion	2208681.366469
FMO2-HF: Total energy	-78223.091192
FMO2-MP2: Total energy	-78453.331595

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:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-1.525	-0.299	0.004	-0.465	-0.766	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.014

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].
3	A	4	PRO	0	0.028	0.017	3.742	-1.758	-0.532	0.004	-0.465	-0.766
4	A	5	TYR	0	-0.046	-0.041	6.098	0.552	0.552	0.000	0.000	0.000
5	A	6	VAL	0	-0.009	0.004	8.046	0.206	0.206	0.000	0.000	0.000
6	A	7	ARG	1	0.959	0.989	11.168	0.983	0.983	0.000	0.000	0.000
7	A	8	LEU	0	0.045	0.032	13.699	0.036	0.036	0.000	0.000	0.000
8	A	9	ASP	-1	-0.816	-0.895	17.460	-0.489	-0.489	0.000	0.000	0.000
9	A	10	LYS	1	0.896	0.948	19.595	0.327	0.327	0.000	0.000	0.000
10	A	11	ASN	0	-0.015	-0.004	22.540	0.026	0.026	0.000	0.000	0.000
11	A	12	ASP	-1	-0.872	-0.941	20.002	-0.292	-0.292	0.000	0.000	0.000
12	A	13	ALA	0	0.021	0.033	21.067	-0.007	-0.007	0.000	0.000	0.000
13	A	14	ALA	0	0.028	0.015	22.816	0.020	0.020	0.000	0.000	0.000
14	A	15	VAL	0	-0.039	-0.023	24.919	-0.015	-0.015	0.000	0.000	0.000
15	A	16	LEU	0	-0.005	-0.005	26.645	0.018	0.018	0.000	0.000	0.000
16	A	17	LEU	0	-0.017	-0.010	28.755	-0.004	-0.004	0.000	0.000	0.000
17	A	18	VAL	0	0.001	-0.011	29.966	0.009	0.009	0.000	0.000	0.000
18	A	19	ASP	-1	-0.716	-0.832	32.653	-0.080	-0.080	0.000	0.000	0.000
19	A	20	HIS	0	-0.001	0.011	31.047	0.008	0.008	0.000	0.000	0.000
20	A	21	GLN	0	-0.031	-0.033	36.177	-0.002	-0.002	0.000	0.000	0.000
21	A	22	ALA	0	-0.029	-0.019	39.861	0.001	0.001	0.000	0.000	0.000
22	A	23	GLY	0	0.020	0.022	42.742	0.001	0.001	0.000	0.000	0.000
23	A	24	LEU	0	0.002	0.011	37.601	0.002	0.002	0.000	0.000	0.000
24	A	25	LEU	0	0.016	0.007	36.537	-0.002	-0.002	0.000	0.000	0.000
25	A	26	SER	0	-0.075	-0.028	38.884	0.001	0.001	0.000	0.000	0.000
26	A	27	LEU	0	-0.008	-0.017	37.792	0.004	0.004	0.000	0.000	0.000
27	A	28	VAL	0	-0.059	-0.006	33.710	0.001	0.001	0.000	0.000	0.000
28	A	29	ARG	1	0.816	0.893	35.248	0.053	0.053	0.000	0.000	0.000
29	A	30	ASP	-1	-0.790	-0.877	29.934	-0.089	-0.089	0.000	0.000	0.000
30	A	31	ILE	0	-0.020	0.008	28.683	-0.004	-0.004	0.000	0.000	0.000
31	A	32	GLU	-1	-0.812	-0.890	32.972	-0.083	-0.083	0.000	0.000	0.000
32	A	33	PRO	0	0.060	0.011	35.635	-0.006	-0.006	0.000	0.000	0.000
33	A	34	ASP	-1	-0.888	-0.935	37.782	-0.076	-0.076	0.000	0.000	0.000
34	A	35	LYS	1	0.849	0.906	31.272	0.093	0.093	0.000	0.000	0.000
35	A	36	PHE	0	0.027	0.014	31.304	-0.008	-0.008	0.000	0.000	0.000
36	A	37	LYS	1	0.910	0.948	33.697	0.076	0.076	0.000	0.000	0.000
37	A	38	ASN	0	-0.033	-0.020	32.430	-0.002	-0.002	0.000	0.000	0.000
38	A	39	ASN	0	-0.001	-0.006	29.388	-0.005	-0.005	0.000	0.000	0.000
39	A	40	VAL	0	0.004	0.008	30.637	-0.010	-0.010	0.000	0.000	0.000
40	A	41	LEU	0	-0.034	-0.023	32.587	-0.003	-0.003	0.000	0.000	0.000
41	A	42	ALA	0	-0.017	0.004	30.272	-0.003	-0.003	0.000	0.000	0.000
42	A	43	LEU	0	0.013	-0.003	26.485	-0.012	-0.012	0.000	0.000	0.000
43	A	44	GLY	0	0.034	0.021	29.533	-0.007	-0.007	0.000	0.000	0.000
44	A	45	ASP	-1	-0.809	-0.896	32.639	-0.133	-0.133	0.000	0.000	0.000
45	A	46	LEU	0	-0.050	-0.019	25.604	-0.005	-0.005	0.000	0.000	0.000
46	A	47	ALA	0	-0.003	0.004	28.659	-0.010	-0.010	0.000	0.000	0.000
47	A	48	LYS	1	0.838	0.920	29.605	0.128	0.128	0.000	0.000	0.000
48	A	49	TYR	0	-0.088	-0.064	28.481	-0.002	-0.002	0.000	0.000	0.000
49	A	50	PHE	0	-0.038	-0.035	25.742	-0.004	-0.004	0.000	0.000	0.000
50	A	51	ASN	0	-0.067	-0.030	28.665	0.003	0.003	0.000	0.000	0.000
51	A	52	LEU	0	0.018	0.033	24.904	-0.001	-0.001	0.000	0.000	0.000
52	A	53	PRO	0	0.001	0.004	27.678	0.015	0.015	0.000	0.000	0.000
53	A	54	THR	0	-0.018	-0.011	29.110	-0.011	-0.011	0.000	0.000	0.000
54	A	55	ILE	0	-0.027	-0.012	30.631	0.010	0.010	0.000	0.000	0.000
55	A	56	LEU	0	-0.001	0.008	32.626	-0.004	-0.004	0.000	0.000	0.000
56	A	57	THR	0	-0.043	-0.027	33.432	0.006	0.006	0.000	0.000	0.000
57	A	58	THR	0	-0.003	-0.021	36.239	-0.002	-0.002	0.000	0.000	0.000
58	A	59	SER	0	0.036	0.033	37.716	0.004	0.004	0.000	0.000	0.000
59	A	60	ALA	0	0.019	0.006	39.542	0.001	0.001	0.000	0.000	0.000
60	A	61	GLU	-1	-0.725	-0.816	42.520	-0.068	-0.068	0.000	0.000	0.000
61	A	62	THR	0	-0.071	-0.019	44.028	0.000	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.036	0.007	47.025	0.003	0.003	0.000	0.000	0.000
63	A	64	PRO	0	-0.018	-0.018	45.989	-0.002	-0.002	0.000	0.000	0.000
64	A	65	ASN	0	0.011	0.000	41.393	0.001	0.001	0.000	0.000	0.000
65	A	66	GLY	0	0.023	0.024	42.627	-0.003	-0.003	0.000	0.000	0.000
66	A	67	PRO	0	0.040	0.010	43.220	-0.002	-0.002	0.000	0.000	0.000
67	A	68	LEU	0	0.018	0.006	36.746	0.000	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.027	-0.011	38.128	0.003	0.003	0.000	0.000	0.000
69	A	70	PRO	0	0.005	-0.010	40.845	-0.003	-0.003	0.000	0.000	0.000
70	A	71	GLU	-1	-0.822	-0.902	39.407	-0.086	-0.086	0.000	0.000	0.000
71	A	72	LEU	0	0.040	0.015	34.455	-0.002	-0.002	0.000	0.000	0.000
72	A	73	LYS	1	0.840	0.923	38.061	0.070	0.070	0.000	0.000	0.000
73	A	74	ALA	0	-0.014	-0.005	40.922	0.001	0.001	0.000	0.000	0.000
74	A	75	GLN	0	-0.027	-0.008	35.694	-0.002	-0.002	0.000	0.000	0.000
75	A	76	PHE	0	-0.035	-0.031	32.826	-0.006	-0.006	0.000	0.000	0.000
76	A	77	PRO	0	0.014	0.020	38.270	0.001	0.001	0.000	0.000	0.000
77	A	78	ASP	-1	-0.915	-0.963	39.138	-0.094	-0.094	0.000	0.000	0.000
78	A	79	ALA	0	-0.045	-0.006	35.787	-0.003	-0.003	0.000	0.000	0.000
79	A	80	PRO	0	-0.014	-0.011	34.867	0.007	0.007	0.000	0.000	0.000
80	A	81	TYR	0	-0.005	-0.035	36.529	-0.005	-0.005	0.000	0.000	0.000
81	A	82	ILE	0	-0.028	-0.015	35.392	0.005	0.005	0.000	0.000	0.000
82	A	83	ALA	0	0.015	0.028	38.339	-0.002	-0.002	0.000	0.000	0.000
83	A	84	ARG	1	0.733	0.820	35.398	0.081	0.081	0.000	0.000	0.000
84	A	85	PRO	0	-0.029	-0.035	40.272	0.001	0.001	0.000	0.000	0.000
85	A	86	GLY	0	0.007	0.001	41.262	0.003	0.003	0.000	0.000	0.000
86	A	87	ASN	0	-0.076	-0.034	36.862	0.003	0.003	0.000	0.000	0.000
87	A	88	ILE	0	0.054	0.040	34.382	-0.005	-0.005	0.000	0.000	0.000
88	A	89	ASN	0	0.031	0.004	29.500	-0.013	-0.013	0.000	0.000	0.000
89	A	90	ALA	0	0.032	0.011	31.034	0.003	0.003	0.000	0.000	0.000
90	A	91	TRP	0	-0.028	-0.036	26.019	-0.005	-0.005	0.000	0.000	0.000
91	A	92	ASP	-1	-0.854	-0.909	30.983	-0.055	-0.055	0.000	0.000	0.000
92	A	93	ASN	0	-0.042	-0.018	33.993	0.003	0.003	0.000	0.000	0.000
93	A	94	GLU	-1	-0.866	-0.939	34.903	-0.058	-0.058	0.000	0.000	0.000
94	A	95	ASP	-1	-0.844	-0.908	35.743	-0.072	-0.072	0.000	0.000	0.000
95	A	96	PHE	0	0.011	0.003	29.632	-0.006	-0.006	0.000	0.000	0.000
96	A	97	VAL	0	0.036	0.019	30.245	-0.009	-0.009	0.000	0.000	0.000
97	A	98	LYS	1	0.822	0.893	31.511	0.061	0.061	0.000	0.000	0.000
98	A	99	ALA	0	-0.002	0.003	33.307	-0.005	-0.005	0.000	0.000	0.000
99	A	100	VAL	0	0.016	-0.001	27.369	-0.008	-0.008	0.000	0.000	0.000
100	A	101	LYS	1	0.822	0.900	27.920	0.087	0.087	0.000	0.000	0.000
101	A	102	ALA	0	-0.039	-0.014	29.635	-0.005	-0.005	0.000	0.000	0.000
102	A	103	THR	0	-0.059	-0.036	27.891	-0.007	-0.007	0.000	0.000	0.000
103	A	104	GLY	0	-0.008	0.003	27.414	-0.008	-0.008	0.000	0.000	0.000
104	A	105	LYS	1	0.733	0.863	23.904	0.232	0.232	0.000	0.000	0.000
105	A	106	LYS	1	0.845	0.917	16.519	0.373	0.373	0.000	0.000	0.000
106	A	107	GLN	0	-0.027	-0.026	15.983	0.022	0.022	0.000	0.000	0.000
107	A	108	LEU	0	0.015	0.001	20.446	0.029	0.029	0.000	0.000	0.000
108	A	109	ILE	0	0.022	0.015	21.755	-0.011	-0.011	0.000	0.000	0.000
109	A	110	ILE	0	-0.019	-0.007	23.250	0.025	0.025	0.000	0.000	0.000
110	A	111	ALA	0	0.005	0.002	24.902	-0.008	-0.008	0.000	0.000	0.000
111	A	112	GLY	0	0.062	0.010	27.687	0.006	0.006	0.000	0.000	0.000
112	A	113	VAL	0	-0.065	-0.015	30.438	-0.001	-0.001	0.000	0.000	0.000
113	A	114	VAL	0	0.010	0.014	32.582	0.003	0.003	0.000	0.000	0.000
114	A	115	THR	0	0.058	-0.008	26.093	-0.001	-0.001	0.000	0.000	0.000
115	A	116	GLU	-1	-0.768	-0.878	27.530	-0.075	-0.075	0.000	0.000	0.000
116	A	117	VAL	0	-0.051	-0.031	28.661	0.006	0.006	0.000	0.000	0.000
117	A	118	CYS	0	-0.037	-0.025	29.631	-0.002	-0.002	0.000	0.000	0.000
118	A	119	VAL	0	-0.001	0.022	24.817	-0.007	-0.007	0.000	0.000	0.000
119	A	120	ALA	0	0.033	-0.013	24.506	-0.008	-0.008	0.000	0.000	0.000
120	A	121	PHE	0	-0.041	-0.013	24.992	0.001	0.001	0.000	0.000	0.000
121	A	122	PRO	0	0.019	0.020	26.641	0.000	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.005	0.003	21.866	-0.010	-0.010	0.000	0.000	0.000
123	A	124	LEU	0	-0.018	-0.010	21.189	-0.010	-0.010	0.000	0.000	0.000
124	A	125	SER	0	0.041	0.014	22.881	0.000	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.006	0.011	23.089	0.001	0.001	0.000	0.000	0.000
126	A	127	ILE	0	-0.025	-0.014	17.662	-0.013	-0.013	0.000	0.000	0.000
127	A	128	GLU	-1	-1.007	-0.988	20.014	-0.055	-0.055	0.000	0.000	0.000
128	A	129	GLU	-1	-0.834	-0.890	22.374	-0.087	-0.087	0.000	0.000	0.000
129	A	130	GLY	0	-0.013	0.006	19.278	-0.003	-0.003	0.000	0.000	0.000
130	A	131	PHE	0	-0.029	-0.023	19.063	-0.033	-0.033	0.000	0.000	0.000
131	A	132	ASP	-1	-0.871	-0.924	15.745	-0.476	-0.476	0.000	0.000	0.000
132	A	133	VAL	0	-0.006	-0.004	17.709	0.008	0.008	0.000	0.000	0.000
133	A	134	PHE	0	-0.020	-0.022	14.949	-0.029	-0.029	0.000	0.000	0.000
134	A	135	VAL	0	0.015	0.006	19.326	0.031	0.031	0.000	0.000	0.000
135	A	136	VAL	0	0.029	0.009	21.220	-0.013	-0.013	0.000	0.000	0.000
136	A	137	THR	0	-0.076	-0.059	21.166	0.028	0.028	0.000	0.000	0.000
137	A	138	ASP	-1	-0.805	-0.907	24.077	-0.173	-0.173	0.000	0.000	0.000
138	A	139	ALA	0	0.009	0.009	27.006	0.010	0.010	0.000	0.000	0.000
139	A	140	SER	0	0.004	-0.012	26.662	0.005	0.005	0.000	0.000	0.000
140	A	141	GLY	0	0.011	0.014	28.965	-0.001	-0.001	0.000	0.000	0.000
141	A	142	THR	0	-0.079	-0.068	29.803	0.005	0.005	0.000	0.000	0.000
142	A	143	PHE	0	0.076	0.041	32.793	0.001	0.001	0.000	0.000	0.000
143	A	144	ASN	0	-0.010	-0.014	32.860	0.003	0.003	0.000	0.000	0.000
144	A	145	GLU	-1	-0.771	-0.885	29.155	-0.074	-0.074	0.000	0.000	0.000
145	A	146	ILE	0	0.000	0.015	28.358	-0.004	-0.004	0.000	0.000	0.000
146	A	147	THR	0	-0.017	-0.011	28.438	0.000	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.814	0.874	25.660	0.089	0.089	0.000	0.000	0.000
148	A	149	HIS	0	-0.026	-0.010	24.133	-0.018	-0.018	0.000	0.000	0.000
149	A	150	SER	0	-0.004	-0.012	23.448	0.002	0.002	0.000	0.000	0.000
150	A	151	ALA	0	-0.024	-0.002	24.157	0.000	0.000	0.000	0.000	0.000
151	A	152	TRP	0	-0.003	-0.018	20.618	-0.012	-0.012	0.000	0.000	0.000
152	A	153	ASP	-1	-0.879	-0.918	19.342	-0.054	-0.054	0.000	0.000	0.000
153	A	154	ARG	1	0.941	0.970	19.223	0.049	0.049	0.000	0.000	0.000
154	A	155	MET	0	-0.022	0.006	20.045	-0.004	-0.004	0.000	0.000	0.000
155	A	156	SER	0	0.017	0.005	14.470	-0.028	-0.028	0.000	0.000	0.000
156	A	157	GLN	0	-0.139	-0.069	14.806	-0.009	-0.009	0.000	0.000	0.000
157	A	158	ALA	0	-0.011	-0.002	15.985	0.018	0.018	0.000	0.000	0.000
158	A	159	GLY	0	-0.016	-0.006	13.412	-0.012	-0.012	0.000	0.000	0.000
159	A	160	ALA	0	-0.012	-0.002	14.236	-0.066	-0.066	0.000	0.000	0.000
160	A	161	GLN	0	-0.060	-0.033	11.905	-0.091	-0.091	0.000	0.000	0.000
161	A	162	LEU	0	-0.014	-0.005	15.472	0.027	0.027	0.000	0.000	0.000
162	A	163	MET	0	-0.013	0.010	16.388	-0.032	-0.032	0.000	0.000	0.000
163	A	164	THR	0	0.013	0.023	19.436	0.026	0.026	0.000	0.000	0.000
164	A	165	TRP	0	0.024	-0.004	22.313	-0.031	-0.031	0.000	0.000	0.000
165	A	166	PHE	0	0.015	0.015	23.263	-0.013	-0.013	0.000	0.000	0.000
166	A	167	GLY	0	0.032	0.020	20.036	-0.013	-0.013	0.000	0.000	0.000
167	A	168	VAL	0	0.015	-0.001	19.945	-0.036	-0.036	0.000	0.000	0.000
168	A	169	ALA	0	0.007	0.000	21.266	-0.015	-0.015	0.000	0.000	0.000
169	A	170	CYS	0	-0.052	-0.026	20.632	0.001	0.001	0.000	0.000	0.000
170	A	171	GLU	-1	-0.834	-0.897	14.715	-0.701	-0.701	0.000	0.000	0.000
171	A	172	LEU	0	0.003	0.012	18.789	-0.030	-0.030	0.000	0.000	0.000
172	A	173	HIS	0	-0.008	-0.016	21.475	-0.007	-0.007	0.000	0.000	0.000
173	A	174	ARG	1	0.714	0.838	17.283	0.527	0.527	0.000	0.000	0.000
174	A	175	ASP	-1	-0.815	-0.892	20.621	-0.309	-0.309	0.000	0.000	0.000
175	A	176	TRP	0	0.074	0.033	23.401	0.018	0.018	0.000	0.000	0.000
176	A	177	ARG	1	0.824	0.876	24.285	0.287	0.287	0.000	0.000	0.000
177	A	178	ASN	0	-0.065	-0.021	24.348	0.011	0.011	0.000	0.000	0.000
178	A	179	ASP	-1	-0.767	-0.862	28.268	-0.158	-0.158	0.000	0.000	0.000
179	A	180	ILE	0	0.008	0.017	30.161	-0.008	-0.008	0.000	0.000	0.000
180	A	181	ALA	0	0.031	0.022	31.756	0.002	0.002	0.000	0.000	0.000
181	A	182	GLY	0	0.041	0.026	33.129	0.006	0.006	0.000	0.000	0.000
182	A	183	LEU	0	-0.003	0.006	25.917	0.002	0.002	0.000	0.000	0.000
183	A	184	ALA	0	0.011	0.006	30.292	0.002	0.002	0.000	0.000	0.000
184	A	185	THR	0	-0.023	-0.024	32.523	0.010	0.010	0.000	0.000	0.000
185	A	186	LEU	0	-0.021	-0.002	28.517	0.007	0.007	0.000	0.000	0.000
186	A	187	PHE	0	0.008	-0.018	25.470	0.004	0.004	0.000	0.000	0.000
187	A	188	SER	0	0.011	0.011	31.392	0.010	0.010	0.000	0.000	0.000
188	A	189	ASN	0	-0.022	-0.014	35.059	0.013	0.013	0.000	0.000	0.000
189	A	190	HIS	1	0.775	0.879	31.997	0.136	0.136	0.000	0.000	0.000
190	A	191	ILE	0	0.025	0.028	28.368	-0.002	-0.002	0.000	0.000	0.000
191	A	192	PRO	0	0.042	0.017	32.887	0.000	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.875	-0.937	32.923	-0.105	-0.105	0.000	0.000	0.000
193	A	194	TYR	0	0.018	0.000	29.844	-0.003	-0.003	0.000	0.000	0.000
194	A	195	ARG	1	0.913	0.949	33.546	0.108	0.108	0.000	0.000	0.000
195	A	196	ASN	0	-0.009	0.008	37.081	0.006	0.006	0.000	0.000	0.000
196	A	197	LEU	0	-0.016	0.001	32.537	0.004	0.004	0.000	0.000	0.000
197	A	198	MET	0	-0.017	0.004	34.986	-0.001	-0.001	0.000	0.000	0.000
198	A	199	THR	0	0.019	0.002	37.353	0.004	0.004	0.000	0.000	0.000
199	A	200	SER	0	-0.037	-0.016	39.310	0.006	0.006	0.000	0.000	0.000
200	A	201	TYR	0	-0.011	-0.002	37.508	0.002	0.002	0.000	0.000	0.000
201	A	202	ASP	-1	-0.858	-0.926	39.632	-0.104	-0.104	0.000	0.000	0.000
202	A	203	THR	0	-0.109	-0.064	41.720	0.005	0.005	0.000	0.000	0.000
203	A	204	LEU	0	-0.052	-0.011	41.862	0.005	0.005	0.000	0.000	0.000
204	A	205	THR	0	-0.136	-0.084	40.521	0.001	0.001	0.000	0.000	0.000

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