FMO DATABASE

FMODB ID: 76Y9K

Calculation Name: 1RC2-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 2-o-octyl-beta-d-glucopyranose

ligand 3-letter code: BGL

PDB ID: 1RC2

Chain ID: A

ChEMBL ID:

UniProt ID: P60844

Base Structure: X-ray

Registration Date: 2023-09-22

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	231
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2529670.962123
FMO2-HF: Nuclear repulsion	2448071.716818
FMO2-HF: Total energy	-81599.245305
FMO2-MP2: Total energy	-81842.008039

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-17.641	-10.933	11.05	-4.828	-12.928	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.000

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	3	ARG	1	1.005	0.998	3.659	-4.105	-2.198	0.004	-0.797	-1.114	0.004
4	A	4	LYS	1	0.879	0.932	2.492	-7.130	-5.169	4.199	-1.690	-4.470	0.009
5	A	5	LEU	0	0.039	0.017	2.967	-2.480	-0.780	0.678	-0.519	-1.859	-0.001
6	A	6	ALA	0	0.017	0.014	5.638	-0.513	-0.419	-0.001	-0.009	-0.084	0.000
7	A	7	ALA	0	-0.020	-0.011	7.399	-0.290	-0.290	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.697	-0.808	6.983	0.970	0.970	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.069	-0.008	9.445	-0.326	-0.326	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.038	-0.008	11.266	-0.131	-0.131	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.017	12.595	-0.111	-0.111	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.024	-0.034	12.588	-0.118	-0.118	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.019	0.015	15.236	-0.081	-0.081	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.016	-0.007	17.165	-0.064	-0.064	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.016	-0.008	17.748	-0.054	-0.054	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.002	-0.001	19.048	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.003	-0.004	21.030	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.004	-0.009	22.494	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.008	-0.020	23.413	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.040	-0.027	24.349	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.070	0.046	25.967	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.004	-0.007	27.837	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.019	-0.015	29.501	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.017	-0.023	29.928	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.041	-0.001	30.519	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.014	-0.006	33.356	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.029	0.016	33.822	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.011	-0.001	35.524	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.005	-0.026	38.892	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.047	-0.016	41.367	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.878	-0.939	44.739	0.083	0.083	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.008	-0.008	41.808	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.040	0.002	38.897	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.023	-0.016	32.385	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.026	0.021	36.679	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.026	-0.020	34.168	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.024	0.014	33.152	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.056	0.026	32.847	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.022	0.021	29.193	0.014	0.014	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.023	-0.017	28.703	0.018	0.018	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.003	0.019	28.217	0.016	0.016	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.040	0.022	27.374	0.022	0.022	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.038	0.004	22.955	0.030	0.030	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.009	0.017	22.986	0.032	0.032	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.027	0.005	23.365	0.032	0.032	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.076	-0.006	20.574	0.043	0.043	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.017	-0.005	17.887	0.059	0.059	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.021	0.028	18.630	0.054	0.054	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.002	-0.026	20.003	0.041	0.041	0.000	0.000	0.000	0.000
50	A	50	MET	0	0.007	0.022	14.541	0.089	0.089	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.011	-0.007	15.154	0.128	0.128	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.008	-0.017	15.723	0.051	0.051	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.027	0.002	16.001	0.039	0.039	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.015	-0.029	10.688	0.110	0.110	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.050	0.034	10.624	0.272	0.272	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.067	-0.032	11.527	0.132	0.132	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.040	-0.004	6.500	0.220	0.220	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.075	-0.073	6.240	0.479	0.479	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.021	0.018	7.212	-0.217	-0.217	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.043	-0.027	10.151	-0.213	-0.213	0.000	0.000	0.000	0.000
61	A	61	HIS	1	0.818	0.911	7.639	-0.859	-0.859	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.001	0.007	11.584	-0.100	-0.100	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.058	0.001	12.740	-0.116	-0.116	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.032	0.030	12.363	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.039	0.011	13.357	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.006	0.007	12.721	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.024	-0.007	7.881	0.052	0.052	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.020	0.009	10.698	-0.099	-0.099	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.063	0.031	12.745	-0.054	-0.054	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.009	-0.006	11.136	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.065	-0.013	10.370	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.025	0.016	12.001	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.059	0.042	15.216	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.093	-0.049	14.184	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.790	0.886	12.434	-0.135	-0.135	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.017	-0.010	4.136	-0.152	-0.037	-0.001	-0.010	-0.104	0.000
77	A	77	PRO	0	0.056	0.012	5.641	0.035	0.035	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.078	0.026	6.719	-0.066	-0.066	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.865	0.930	4.684	2.801	2.904	-0.001	-0.009	-0.093	0.000
80	A	80	GLU	-1	-0.821	-0.900	2.293	-5.685	-6.054	5.711	-1.527	-3.814	-0.022
81	A	81	VAL	0	0.003	0.004	3.966	1.012	1.180	0.000	0.013	-0.180	0.000
82	A	82	VAL	0	0.049	0.024	7.131	0.293	0.293	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.046	0.027	5.217	-0.099	-0.033	-0.001	-0.012	-0.053	0.000
84	A	84	TYR	0	-0.027	-0.045	2.861	-0.518	0.445	0.462	-0.268	-1.157	-0.001
85	A	85	VAL	0	0.013	0.008	6.985	-0.132	-0.132	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.030	0.018	9.422	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.006	0.002	7.331	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.024	-0.036	9.473	-0.150	-0.150	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.023	0.011	12.022	-0.055	-0.055	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.015	-0.004	12.301	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.021	0.003	13.474	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.019	0.006	14.974	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.027	0.003	17.764	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.024	0.014	16.886	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.004	0.012	19.367	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.004	-0.009	21.202	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.005	0.009	22.691	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.021	-0.025	22.044	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.027	0.003	25.211	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	TYR	0	0.012	0.009	27.045	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.022	-0.010	28.381	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.008	-0.010	28.015	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.005	0.001	31.129	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.036	-0.021	32.723	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.028	0.005	34.638	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.924	0.965	36.287	-0.097	-0.097	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.019	-0.024	38.824	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.000	-0.005	41.505	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.038	-0.005	32.136	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.850	-0.938	37.062	0.057	0.057	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.026	0.004	31.902	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.033	0.018	33.870	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.034	0.028	35.577	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.048	-0.031	35.408	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.016	0.003	33.615	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.027	-0.015	26.831	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.012	0.001	28.704	0.010	0.010	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.026	0.015	27.929	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.087	-0.047	25.835	0.010	0.010	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.041	0.015	28.877	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.007	-0.005	30.743	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.066	0.016	33.807	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.913	-0.936	37.401	0.028	0.028	0.000	0.000	0.000	0.000
124	A	124	HIS	1	0.755	0.883	34.953	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.019	0.031	34.494	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.025	-0.025	34.347	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.015	0.000	37.319	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.029	0.016	38.500	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.041	-0.017	36.590	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.066	0.029	37.675	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	MET	0	0.034	-0.002	32.052	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.029	0.023	33.598	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.025	0.005	34.303	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.007	0.003	31.230	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.018	-0.003	28.821	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.023	0.012	29.655	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.010	-0.002	30.172	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.700	-0.830	25.229	0.124	0.124	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.009	0.026	25.198	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.029	0.002	25.658	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.005	0.004	26.246	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.008	-0.012	21.426	0.023	0.023	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.010	0.003	21.395	0.011	0.011	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.012	-0.003	22.775	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.016	-0.015	18.140	0.017	0.017	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.036	-0.010	15.587	0.025	0.025	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.014	0.027	19.334	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.001	0.003	21.856	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.005	0.002	15.386	0.014	0.014	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.056	-0.008	16.166	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.061	0.037	18.588	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.025	-0.013	20.466	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.058	-0.055	15.777	0.016	0.016	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.803	-0.886	17.746	0.086	0.086	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.903	0.961	19.755	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.009	-0.003	20.917	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.016	0.023	22.299	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.002	-0.011	23.880	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.037	0.016	21.905	0.022	0.022	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.005	-0.003	20.675	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.021	0.001	21.701	0.020	0.020	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.015	0.014	18.727	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.014	0.011	18.137	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.023	0.009	20.346	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.013	0.011	22.701	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.002	-0.013	17.085	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.013	0.004	21.153	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.018	0.001	22.468	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.008	0.012	23.168	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.008	-0.002	20.798	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.006	0.000	24.221	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.017	0.004	27.575	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.008	-0.001	23.944	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	174	HIS	1	0.839	0.915	24.150	-0.209	-0.209	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.030	-0.007	29.146	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.037	-0.004	30.724	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.044	0.026	28.486	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.020	0.020	30.267	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.037	0.009	32.241	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.035	-0.010	32.952	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.013	-0.014	28.947	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.033	-0.021	30.011	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.010	-0.020	25.805	0.014	0.014	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.011	-0.021	23.373	0.014	0.014	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.073	-0.038	21.179	0.025	0.025	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.012	0.005	16.963	0.015	0.015	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.052	0.032	17.331	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.013	-0.017	15.363	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.834	0.931	17.517	-0.170	-0.170	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.008	-0.015	20.364	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.004	-0.009	18.802	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.042	-0.012	19.838	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.001	0.003	21.653	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.037	0.009	24.995	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.026	-0.017	21.704	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.010	-0.008	23.143	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.016	0.015	28.080	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.007	0.008	29.782	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.027	-0.005	31.517	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	TRP	0	0.028	0.001	32.059	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.029	0.027	28.780	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.017	-0.023	26.391	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.894	-0.935	28.714	0.022	0.022	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.015	0.011	30.024	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.043	0.007	22.427	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	TRP	0	0.040	0.007	24.556	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.035	0.008	24.799	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.040	-0.027	24.055	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.004	-0.015	15.695	0.020	0.020	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.015	-0.004	20.184	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.028	0.024	22.454	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.007	0.007	20.273	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.010	-0.008	16.420	0.010	0.010	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.006	0.010	19.126	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.049	0.024	21.823	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.033	0.008	18.463	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.038	-0.026	17.099	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.006	0.011	19.052	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.031	0.019	21.326	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.010	-0.011	17.930	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.032	-0.031	18.861	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.016	0.022	21.329	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.016	-0.026	20.202	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.841	0.907	16.794	0.119	0.119	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.080	-0.064	21.250	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.060	-0.013	24.630	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.015	0.023	21.372	0.009	0.009	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.966	-0.985	24.956	0.054	0.054	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.818	0.881	24.801	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.905	0.948	16.504	0.048	0.048	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.816	-0.870	23.388	-0.024	-0.024	0.000	0.000	0.000	0.000

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