FMO DATABASE

FMODB ID: 9YJ32

Calculation Name: 1LT4-A-Xray307

Preferred Name:

Target Type:

Ligand Name: beta-d-glucopyranose

ligand 3-letter code: BGC

PDB ID: 1LT4

Chain ID: A

ChEMBL ID:

UniProt ID: P06717

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	229
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2904907.611712
FMO2-HF: Nuclear repulsion	2812604.633025
FMO2-HF: Total energy	-92302.978687
FMO2-MP2: Total energy	-92574.85902

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:3:ACE )

Summations of interaction energy for fragment #1(A:3:ACE )

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.
0.815	1.754	0.018	-0.394	-0.563	0

Interaction energy analysis for fragmet #1(A:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.021

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	5	LEU	0	0.047	0.049	3.893	0.932	1.615	-0.005	-0.316	-0.362
4	A	6	TYR	0	-0.022	-0.012	6.380	-0.129	-0.129	0.000	0.000	0.000
5	A	7	ARG	1	0.815	0.890	10.361	0.304	0.304	0.000	0.000	0.000
6	A	8	ALA	0	-0.034	0.004	13.884	-0.016	-0.016	0.000	0.000	0.000
7	A	9	ASP	-1	-0.770	-0.906	17.297	-0.177	-0.177	0.000	0.000	0.000
8	A	10	SER	0	0.042	0.016	19.818	-0.007	-0.007	0.000	0.000	0.000
9	A	11	ARG	1	0.862	0.961	20.429	0.170	0.170	0.000	0.000	0.000
10	A	12	PRO	0	0.035	0.043	21.317	-0.027	-0.027	0.000	0.000	0.000
11	A	13	PRO	0	0.024	-0.001	19.794	0.001	0.001	0.000	0.000	0.000
12	A	14	ASP	-1	-0.872	-0.942	21.397	-0.144	-0.144	0.000	0.000	0.000
13	A	15	GLU	-1	-0.898	-0.945	24.360	-0.123	-0.123	0.000	0.000	0.000
14	A	16	ILE	0	-0.020	-0.013	18.235	-0.001	-0.001	0.000	0.000	0.000
15	A	17	LYS	1	0.891	0.949	21.588	0.173	0.173	0.000	0.000	0.000
16	A	18	ARG	1	0.885	0.944	22.658	0.124	0.124	0.000	0.000	0.000
17	A	19	SER	0	0.025	0.031	23.040	0.011	0.011	0.000	0.000	0.000
18	A	20	GLY	0	0.001	0.009	22.055	0.004	0.004	0.000	0.000	0.000
19	A	21	GLY	0	0.003	-0.024	18.435	-0.023	-0.023	0.000	0.000	0.000
20	A	22	LEU	0	-0.069	-0.021	14.743	0.020	0.020	0.000	0.000	0.000
21	A	23	MET	0	-0.009	0.023	18.349	-0.005	-0.005	0.000	0.000	0.000
22	A	24	PRO	0	0.053	0.006	20.058	-0.004	-0.004	0.000	0.000	0.000
23	A	25	ARG	1	0.905	0.950	22.010	0.073	0.073	0.000	0.000	0.000
24	A	26	GLY	0	-0.014	-0.003	25.388	0.006	0.006	0.000	0.000	0.000
25	A	27	HIS	0	-0.008	0.016	23.280	0.008	0.008	0.000	0.000	0.000
26	A	28	ASN	0	-0.015	-0.019	25.352	-0.011	-0.011	0.000	0.000	0.000
27	A	29	GLU	-1	-0.893	-0.948	25.483	-0.110	-0.110	0.000	0.000	0.000
28	A	30	TYR	0	0.027	-0.001	17.903	0.003	0.003	0.000	0.000	0.000
29	A	31	PHE	0	-0.081	-0.076	21.808	0.005	0.005	0.000	0.000	0.000
30	A	32	ASP	-1	-0.842	-0.912	25.539	-0.071	-0.071	0.000	0.000	0.000
31	A	33	ARG	1	0.825	0.884	25.019	0.087	0.087	0.000	0.000	0.000
32	A	34	GLY	0	0.009	0.018	29.932	0.005	0.005	0.000	0.000	0.000
33	A	35	THR	0	0.003	0.019	30.506	0.007	0.007	0.000	0.000	0.000
34	A	36	GLN	0	-0.018	-0.015	26.252	-0.008	-0.008	0.000	0.000	0.000
35	A	37	MET	0	0.005	0.011	22.509	0.000	0.000	0.000	0.000	0.000
36	A	38	ASN	0	0.004	0.013	27.797	0.005	0.005	0.000	0.000	0.000
37	A	39	ILE	0	-0.085	-0.058	22.067	-0.009	-0.009	0.000	0.000	0.000
38	A	40	ASN	0	0.079	0.032	23.804	0.009	0.009	0.000	0.000	0.000
39	A	41	LEU	0	0.018	0.017	17.706	-0.006	-0.006	0.000	0.000	0.000
40	A	42	TYR	0	0.025	0.009	21.551	-0.001	-0.001	0.000	0.000	0.000
41	A	43	ASP	-1	-0.921	-0.956	23.917	-0.026	-0.026	0.000	0.000	0.000
42	A	44	HIS	0	-0.037	-0.010	18.569	-0.006	-0.006	0.000	0.000	0.000
43	A	45	ALA	0	-0.007	-0.020	20.085	-0.004	-0.004	0.000	0.000	0.000
44	A	46	ARG	1	0.865	0.936	21.389	0.022	0.022	0.000	0.000	0.000
45	A	47	GLY	0	0.027	0.020	24.836	0.002	0.002	0.000	0.000	0.000
46	A	48	THR	0	-0.029	-0.014	24.059	-0.006	-0.006	0.000	0.000	0.000
47	A	49	GLN	0	0.026	-0.003	24.013	-0.006	-0.006	0.000	0.000	0.000
48	A	50	THR	0	0.018	0.020	25.990	0.002	0.002	0.000	0.000	0.000
49	A	51	GLY	0	0.003	-0.002	26.817	-0.001	-0.001	0.000	0.000	0.000
50	A	52	PHE	0	-0.014	-0.015	22.563	-0.010	-0.010	0.000	0.000	0.000
51	A	53	VAL	0	0.025	0.023	16.996	0.011	0.011	0.000	0.000	0.000
52	A	54	ARG	1	0.870	0.945	19.220	0.040	0.040	0.000	0.000	0.000
53	A	55	TYR	0	-0.048	-0.036	18.915	-0.020	-0.020	0.000	0.000	0.000
54	A	56	ASP	-1	-0.788	-0.875	20.893	-0.073	-0.073	0.000	0.000	0.000
55	A	57	ASP	-1	-0.817	-0.907	22.662	-0.054	-0.054	0.000	0.000	0.000
56	A	58	GLY	0	0.057	0.014	22.635	0.001	0.001	0.000	0.000	0.000
57	A	59	TYR	0	0.013	0.006	16.756	-0.013	-0.013	0.000	0.000	0.000
58	A	60	VAL	0	-0.045	-0.011	15.515	0.004	0.004	0.000	0.000	0.000
59	A	61	SER	0	-0.014	-0.001	14.900	-0.033	-0.033	0.000	0.000	0.000
60	A	62	THR	0	-0.057	-0.028	10.253	-0.078	-0.078	0.000	0.000	0.000
61	A	63	LYS	1	0.928	0.959	11.171	0.119	0.119	0.000	0.000	0.000
62	A	64	LEU	0	0.110	0.043	6.664	-0.158	-0.158	0.000	0.000	0.000
63	A	65	SER	0	-0.011	-0.006	7.147	0.057	0.057	0.000	0.000	0.000
64	A	66	LEU	0	0.053	0.032	9.180	-0.027	-0.027	0.000	0.000	0.000
65	A	67	ARG	1	0.963	0.979	11.431	0.093	0.093	0.000	0.000	0.000
66	A	68	SER	0	0.045	0.025	12.791	0.017	0.017	0.000	0.000	0.000
67	A	69	ALA	0	0.001	0.010	12.644	0.002	0.002	0.000	0.000	0.000
68	A	70	HIS	0	-0.025	-0.032	14.455	0.017	0.017	0.000	0.000	0.000
69	A	71	LEU	0	-0.006	-0.006	17.079	0.008	0.008	0.000	0.000	0.000
70	A	72	ALA	0	0.005	0.005	17.688	0.008	0.008	0.000	0.000	0.000
71	A	73	GLY	0	0.032	0.006	18.798	0.002	0.002	0.000	0.000	0.000
72	A	74	GLN	0	0.028	0.028	20.436	-0.001	-0.001	0.000	0.000	0.000
73	A	75	SER	0	-0.029	-0.005	22.728	0.007	0.007	0.000	0.000	0.000
74	A	76	ILE	0	-0.026	-0.014	21.335	0.003	0.003	0.000	0.000	0.000
75	A	77	LEU	0	-0.061	-0.039	21.355	0.000	0.000	0.000	0.000	0.000
76	A	78	SER	0	0.005	0.002	25.136	-0.002	-0.002	0.000	0.000	0.000
77	A	79	GLY	0	-0.004	0.014	27.187	0.002	0.002	0.000	0.000	0.000
78	A	80	TYR	0	-0.018	0.002	26.185	0.000	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.001	-0.007	27.356	-0.001	-0.001	0.000	0.000	0.000
80	A	82	THR	0	-0.036	-0.019	24.291	0.000	0.000	0.000	0.000	0.000
81	A	83	TYR	0	-0.007	-0.007	19.496	-0.004	-0.004	0.000	0.000	0.000
82	A	84	TYR	0	0.006	0.003	18.226	0.001	0.001	0.000	0.000	0.000
83	A	85	ILE	0	0.028	0.020	13.014	0.007	0.007	0.000	0.000	0.000
84	A	86	TYR	0	-0.058	-0.067	13.549	-0.039	-0.039	0.000	0.000	0.000
85	A	87	VAL	0	-0.009	-0.002	7.883	-0.037	-0.037	0.000	0.000	0.000
86	A	88	ILE	0	-0.016	-0.024	8.545	0.027	0.027	0.000	0.000	0.000
87	A	89	ALA	0	0.000	0.007	5.750	-0.723	-0.723	0.000	0.000	0.000
88	A	90	THR	0	0.010	0.012	3.457	0.002	0.258	0.023	-0.078	-0.201
89	A	91	ALA	0	0.000	-0.015	5.912	0.099	0.099	0.000	0.000	0.000
90	A	92	PRO	0	0.052	0.028	9.295	0.017	0.017	0.000	0.000	0.000
91	A	93	ASN	0	0.055	0.041	12.047	0.001	0.001	0.000	0.000	0.000
92	A	94	MET	0	-0.074	-0.022	8.794	0.016	0.016	0.000	0.000	0.000
93	A	95	PHE	0	0.098	0.047	11.536	0.043	0.043	0.000	0.000	0.000
94	A	96	ASN	0	0.024	0.002	10.603	-0.064	-0.064	0.000	0.000	0.000
95	A	97	VAL	0	0.035	0.006	12.517	0.010	0.010	0.000	0.000	0.000
96	A	98	ASN	0	-0.007	-0.010	15.102	-0.019	-0.019	0.000	0.000	0.000
97	A	99	ASP	-1	-0.917	-0.949	13.252	0.198	0.198	0.000	0.000	0.000
98	A	100	VAL	0	-0.035	-0.012	16.078	-0.005	-0.005	0.000	0.000	0.000
99	A	101	LEU	0	0.011	0.014	18.505	-0.005	-0.005	0.000	0.000	0.000
100	A	102	GLY	0	0.079	0.050	19.806	-0.001	-0.001	0.000	0.000	0.000
101	A	103	VAL	0	-0.028	-0.031	21.258	-0.003	-0.003	0.000	0.000	0.000
102	A	104	TYR	0	-0.032	-0.005	23.752	-0.007	-0.007	0.000	0.000	0.000
103	A	105	SER	0	-0.037	-0.021	18.849	-0.015	-0.015	0.000	0.000	0.000
104	A	106	PRO	0	0.037	0.009	21.902	0.003	0.003	0.000	0.000	0.000
105	A	107	HIS	1	0.818	0.926	20.590	0.014	0.014	0.000	0.000	0.000
106	A	108	PRO	0	0.063	0.034	19.152	-0.002	-0.002	0.000	0.000	0.000
107	A	109	TYR	0	0.038	0.004	17.856	0.016	0.016	0.000	0.000	0.000
108	A	110	GLU	-1	-0.954	-0.986	17.274	-0.018	-0.018	0.000	0.000	0.000
109	A	111	GLN	0	-0.067	-0.029	12.804	0.024	0.024	0.000	0.000	0.000
110	A	112	GLU	-1	-0.872	-0.931	12.316	-0.068	-0.068	0.000	0.000	0.000
111	A	113	VAL	0	0.005	0.004	8.468	0.036	0.036	0.000	0.000	0.000
112	A	114	SER	0	-0.019	-0.018	11.493	-0.071	-0.071	0.000	0.000	0.000
113	A	115	ALA	0	-0.002	-0.005	13.013	0.006	0.006	0.000	0.000	0.000
114	A	116	LEU	0	0.000	0.013	14.262	0.010	0.010	0.000	0.000	0.000
115	A	117	GLY	0	-0.002	-0.022	17.555	-0.010	-0.010	0.000	0.000	0.000
116	A	118	GLY	0	-0.010	0.000	17.767	0.002	0.002	0.000	0.000	0.000
117	A	119	ILE	0	-0.080	-0.036	12.469	-0.024	-0.024	0.000	0.000	0.000
118	A	120	PRO	0	0.045	0.033	14.508	0.013	0.013	0.000	0.000	0.000
119	A	121	TYR	0	0.039	-0.007	15.364	-0.062	-0.062	0.000	0.000	0.000
120	A	122	SER	0	-0.014	-0.005	15.766	-0.044	-0.044	0.000	0.000	0.000
121	A	123	GLN	0	-0.002	-0.005	9.350	0.070	0.070	0.000	0.000	0.000
122	A	124	ILE	0	-0.024	-0.005	10.469	-0.208	-0.208	0.000	0.000	0.000
123	A	125	TYR	0	0.002	-0.002	8.953	0.086	0.086	0.000	0.000	0.000
124	A	126	GLY	0	0.035	0.004	11.072	0.121	0.121	0.000	0.000	0.000
125	A	127	TRP	0	0.011	0.010	13.123	-0.056	-0.056	0.000	0.000	0.000
126	A	128	TYR	0	0.037	0.034	11.619	-0.016	-0.016	0.000	0.000	0.000
127	A	129	ARG	1	0.947	0.971	16.839	0.136	0.136	0.000	0.000	0.000
128	A	130	VAL	0	-0.011	0.007	19.161	0.002	0.002	0.000	0.000	0.000
129	A	131	ASN	0	0.005	-0.013	21.677	0.004	0.004	0.000	0.000	0.000
130	A	132	PHE	0	0.043	0.005	25.376	0.005	0.005	0.000	0.000	0.000
131	A	133	GLY	0	0.021	0.017	23.896	0.006	0.006	0.000	0.000	0.000
132	A	134	VAL	0	-0.006	0.003	22.861	-0.001	-0.001	0.000	0.000	0.000
133	A	135	ILE	0	-0.053	-0.034	16.118	-0.009	-0.009	0.000	0.000	0.000
134	A	136	ASP	-1	-0.851	-0.909	20.032	-0.125	-0.125	0.000	0.000	0.000
135	A	137	GLU	-1	-0.952	-0.986	17.307	-0.127	-0.127	0.000	0.000	0.000
136	A	138	ARG	1	0.883	0.950	17.122	0.136	0.136	0.000	0.000	0.000
137	A	139	LEU	0	-0.075	-0.034	11.485	-0.015	-0.015	0.000	0.000	0.000
138	A	140	HIS	0	-0.055	-0.027	15.631	0.041	0.041	0.000	0.000	0.000
139	A	141	ARG	1	0.978	0.972	13.313	0.271	0.271	0.000	0.000	0.000
140	A	142	ASN	0	-0.019	0.001	14.795	0.102	0.102	0.000	0.000	0.000
141	A	143	ARG	1	0.942	0.957	15.997	0.155	0.155	0.000	0.000	0.000
142	A	144	GLU	-1	-0.889	-0.956	18.161	-0.186	-0.186	0.000	0.000	0.000
143	A	145	TYR	0	-0.019	0.024	8.369	-0.124	-0.124	0.000	0.000	0.000
144	A	146	ARG	1	0.823	0.901	13.671	0.259	0.259	0.000	0.000	0.000
145	A	147	ASP	-1	-0.810	-0.921	10.564	-0.459	-0.459	0.000	0.000	0.000
146	A	148	ARG	1	0.950	0.960	11.205	0.120	0.120	0.000	0.000	0.000
147	A	149	TYR	0	-0.021	-0.003	12.698	0.036	0.036	0.000	0.000	0.000
148	A	150	TYR	0	0.047	-0.002	8.616	0.034	0.034	0.000	0.000	0.000
149	A	151	ARG	1	0.825	0.939	7.652	0.107	0.107	0.000	0.000	0.000
150	A	152	ASN	0	0.003	-0.005	7.046	0.002	0.002	0.000	0.000	0.000
151	A	153	LEU	0	-0.062	-0.006	8.027	0.117	0.117	0.000	0.000	0.000
152	A	154	ASN	0	0.039	-0.008	5.504	0.033	0.033	0.000	0.000	0.000
153	A	155	ILE	0	-0.023	-0.002	6.069	-0.137	-0.137	0.000	0.000	0.000
154	A	156	ALA	0	-0.001	0.011	8.558	0.058	0.058	0.000	0.000	0.000
155	A	157	PRO	0	0.003	0.007	12.302	0.027	0.027	0.000	0.000	0.000
156	A	158	ALA	0	0.053	0.001	13.675	-0.031	-0.031	0.000	0.000	0.000
157	A	159	GLU	-1	-0.914	-0.956	16.112	0.081	0.081	0.000	0.000	0.000
158	A	160	ASP	-1	-0.951	-0.960	16.914	0.026	0.026	0.000	0.000	0.000
159	A	161	GLY	0	-0.055	-0.047	18.056	-0.018	-0.018	0.000	0.000	0.000
160	A	162	TYR	0	0.013	0.022	18.890	-0.007	-0.007	0.000	0.000	0.000
161	A	163	ARG	1	1.007	1.002	21.185	-0.001	-0.001	0.000	0.000	0.000
162	A	164	LEU	0	-0.097	-0.049	19.727	-0.007	-0.007	0.000	0.000	0.000
163	A	165	ALA	0	-0.015	0.000	21.896	-0.007	-0.007	0.000	0.000	0.000
164	A	166	GLY	0	0.027	-0.001	22.886	-0.004	-0.004	0.000	0.000	0.000
165	A	167	PHE	0	-0.012	0.004	24.396	-0.002	-0.002	0.000	0.000	0.000
166	A	168	PRO	0	0.072	0.043	27.992	-0.002	-0.002	0.000	0.000	0.000
167	A	169	PRO	0	0.087	0.020	31.670	0.004	0.004	0.000	0.000	0.000
168	A	170	ASP	-1	-0.968	-0.967	34.184	0.004	0.004	0.000	0.000	0.000
169	A	171	HIS	0	0.020	0.012	28.809	-0.001	-0.001	0.000	0.000	0.000
170	A	172	GLN	0	0.052	0.031	31.427	-0.001	-0.001	0.000	0.000	0.000
171	A	173	ALA	0	0.067	0.038	27.385	0.002	0.002	0.000	0.000	0.000
172	A	174	TRP	0	-0.054	-0.024	26.299	0.004	0.004	0.000	0.000	0.000
173	A	175	ARG	1	0.770	0.870	30.862	-0.014	-0.014	0.000	0.000	0.000
174	A	176	GLU	-1	-0.899	-0.953	29.040	0.038	0.038	0.000	0.000	0.000
175	A	177	GLU	-1	-0.928	-0.927	27.595	0.053	0.053	0.000	0.000	0.000
176	A	178	PRO	0	0.013	-0.012	22.818	0.001	0.001	0.000	0.000	0.000
177	A	179	TRP	0	-0.035	-0.039	22.601	-0.002	-0.002	0.000	0.000	0.000
178	A	180	ILE	0	-0.005	-0.003	26.514	-0.005	-0.005	0.000	0.000	0.000
179	A	181	HIS	0	-0.045	-0.019	27.468	-0.007	-0.007	0.000	0.000	0.000
180	A	182	HIS	0	-0.080	-0.045	24.165	0.000	0.000	0.000	0.000	0.000
181	A	183	ALA	0	-0.002	0.003	27.225	-0.005	-0.005	0.000	0.000	0.000
182	A	184	PRO	0	0.001	0.007	27.954	-0.001	-0.001	0.000	0.000	0.000
183	A	185	GLN	0	-0.004	-0.007	30.436	0.003	0.003	0.000	0.000	0.000
184	A	186	GLY	0	0.020	0.009	34.140	-0.002	-0.002	0.000	0.000	0.000
185	A	199	CYS	0	-0.083	0.006	31.629	-0.003	-0.003	0.000	0.000	0.000
186	A	188	GLY	0	0.025	-0.013	33.599	0.002	0.002	0.000	0.000	0.000
187	A	189	NME	0	-0.045	-0.004	34.700	0.002	0.002	0.000	0.000	0.000
188	A	195	ACE	0	0.023	0.000	39.871	0.000	0.000	0.000	0.000	0.000
189	A	196	GLY	0	0.003	-0.014	38.902	0.000	0.000	0.000	0.000	0.000
190	A	197	ASP	-1	-0.900	-0.952	36.634	-0.019	-0.019	0.000	0.000	0.000
191	A	198	THR	0	0.047	0.020	35.432	-0.001	-0.001	0.000	0.000	0.000
192	A	200	ASN	0	0.007	-0.017	31.330	-0.003	-0.003	0.000	0.000	0.000
193	A	201	GLU	-1	-0.964	-0.990	30.988	-0.024	-0.024	0.000	0.000	0.000
194	A	202	GLU	-1	-0.853	-0.935	31.151	-0.015	-0.015	0.000	0.000	0.000
195	A	203	THR	0	-0.031	-0.002	25.808	-0.001	-0.001	0.000	0.000	0.000
196	A	204	GLN	0	0.031	0.029	26.672	-0.005	-0.005	0.000	0.000	0.000
197	A	205	ASN	0	-0.020	-0.005	27.619	-0.010	-0.010	0.000	0.000	0.000
198	A	206	LEU	0	0.026	0.005	25.603	-0.004	-0.004	0.000	0.000	0.000
199	A	207	SER	0	-0.006	-0.013	22.986	-0.005	-0.005	0.000	0.000	0.000
200	A	208	THR	0	-0.062	-0.039	23.063	-0.014	-0.014	0.000	0.000	0.000
201	A	209	ILE	0	0.007	0.008	24.912	-0.008	-0.008	0.000	0.000	0.000
202	A	210	TYR	0	0.015	0.005	15.434	0.001	0.001	0.000	0.000	0.000
203	A	211	LEU	0	-0.026	-0.004	19.913	-0.013	-0.013	0.000	0.000	0.000
204	A	212	ARG	1	0.881	0.944	21.249	0.057	0.057	0.000	0.000	0.000
205	A	213	GLU	-1	-0.918	-0.949	21.820	-0.047	-0.047	0.000	0.000	0.000
206	A	214	TYR	0	-0.001	0.000	13.705	-0.012	-0.012	0.000	0.000	0.000
207	A	215	GLN	0	0.044	0.015	19.060	-0.003	-0.003	0.000	0.000	0.000
208	A	216	SER	0	0.003	0.009	21.085	-0.005	-0.005	0.000	0.000	0.000
209	A	217	LYS	1	0.910	0.956	17.971	0.080	0.080	0.000	0.000	0.000
210	A	218	VAL	0	0.028	0.018	16.872	-0.008	-0.008	0.000	0.000	0.000
211	A	219	LYS	1	0.951	0.987	19.213	0.097	0.097	0.000	0.000	0.000
212	A	220	ARG	1	0.962	0.979	21.576	0.077	0.077	0.000	0.000	0.000
213	A	221	GLN	0	-0.063	0.003	16.984	-0.007	-0.007	0.000	0.000	0.000
214	A	222	ILE	0	-0.008	-0.027	19.613	0.003	0.003	0.000	0.000	0.000
215	A	223	PHE	0	0.009	-0.002	21.951	0.006	0.006	0.000	0.000	0.000
216	A	224	SER	0	-0.012	-0.025	23.749	0.013	0.013	0.000	0.000	0.000
217	A	225	ASP	-1	-0.841	-0.902	22.761	-0.145	-0.145	0.000	0.000	0.000
218	A	226	TYR	0	-0.073	-0.037	25.606	0.002	0.002	0.000	0.000	0.000
219	A	227	GLN	0	-0.065	-0.006	28.643	0.004	0.004	0.000	0.000	0.000
220	A	228	SER	0	-0.022	-0.010	30.592	0.000	0.000	0.000	0.000	0.000
221	A	229	GLU	-1	-0.895	-0.959	31.793	-0.051	-0.051	0.000	0.000	0.000
222	A	230	VAL	0	-0.031	-0.019	35.194	0.001	0.001	0.000	0.000	0.000
223	A	231	ASP	-1	-0.875	-0.929	38.956	-0.029	-0.029	0.000	0.000	0.000
224	A	232	ILE	0	-0.015	-0.035	39.842	0.001	0.001	0.000	0.000	0.000
225	A	233	TYR	0	0.026	0.000	43.292	0.001	0.001	0.000	0.000	0.000
226	A	234	ASN	0	-0.014	0.007	45.361	0.002	0.002	0.000	0.000	0.000
227	A	235	ARG	1	0.907	0.971	40.908	0.036	0.036	0.000	0.000	0.000
228	A	236	ILE	0	-0.032	0.003	45.962	0.001	0.001	0.000	0.000	0.000
229	A	237	NME	0	-0.016	-0.014	48.695	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE )