FMO DATABASE

FMODB ID: MNR5Z

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	OptH
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	-2530749.220768
FMO2-HF: Nuclear repulsion	2449150.813301
FMO2-HF: Total energy	-81598.407467
FMO2-MP2: Total energy	-81841.278605

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.
-18.986	-13.268	14.712	-6.705	-13.722	-0.037

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 : -0.018 / 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	A	3	ARG	1	0.999	0.997	3.665	-4.079	-2.142	0.005	-0.819	-1.123	0.004
4	A	4	LYS	1	0.941	0.972	2.296	-5.875	-4.043	5.151	-2.122	-4.861	0.012
5	A	5	LEU	0	0.044	0.022	3.011	-2.508	-0.772	0.342	-0.447	-1.630	-0.001
6	A	6	ALA	0	0.022	0.015	5.659	-0.325	-0.325	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.023	-0.011	7.428	-0.254	-0.254	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.699	-0.811	7.113	0.794	0.794	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.046	0.006	9.539	-0.271	-0.271	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.029	-0.012	11.334	-0.109	-0.109	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.034	0.010	12.616	-0.094	-0.094	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.015	-0.028	12.710	-0.099	-0.099	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.019	0.019	15.391	-0.069	-0.069	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.008	0.002	17.182	-0.052	-0.052	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.007	-0.006	17.858	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.012	-0.003	19.106	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.011	-0.002	21.193	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.007	-0.010	22.650	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.005	-0.027	23.566	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.043	-0.024	24.739	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.079	0.051	26.124	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.013	-0.001	27.998	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.021	-0.017	29.654	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.025	-0.023	29.816	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.050	-0.010	30.349	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.029	0.005	33.516	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.041	0.008	33.926	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.005	0.001	35.674	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.009	-0.027	39.049	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.039	-0.011	41.524	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.865	-0.936	44.973	0.072	0.072	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.027	-0.016	41.955	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.036	0.004	39.053	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.024	-0.013	32.786	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.023	0.018	36.821	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.042	-0.012	34.280	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.019	0.012	33.282	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.056	0.026	32.979	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.018	0.021	29.319	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.027	-0.021	28.840	0.016	0.016	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.003	0.008	28.344	0.014	0.014	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.041	0.021	27.418	0.019	0.019	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.022	0.002	23.107	0.026	0.026	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.004	0.014	23.120	0.027	0.027	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.014	0.002	23.385	0.028	0.028	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.079	-0.010	20.579	0.040	0.040	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.028	0.001	17.938	0.052	0.052	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.036	0.029	18.653	0.047	0.047	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.016	-0.023	20.035	0.037	0.037	0.000	0.000	0.000	0.000
50	A	50	MET	0	0.020	0.030	14.688	0.076	0.076	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.024	-0.014	15.189	0.115	0.115	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.010	-0.015	15.758	0.045	0.045	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.030	-0.001	16.012	0.037	0.037	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.022	-0.029	10.721	0.111	0.111	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.048	0.030	10.664	0.241	0.241	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.053	-0.021	11.560	0.116	0.116	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.035	-0.003	6.539	0.226	0.226	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.090	-0.091	6.282	0.405	0.405	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.021	0.017	7.151	-0.271	-0.271	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.037	-0.028	9.880	-0.177	-0.177	0.000	0.000	0.000	0.000
61	A	61	HIS	1	0.801	0.902	8.459	-0.719	-0.719	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.006	0.007	11.703	-0.080	-0.080	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.033	-0.007	13.041	-0.100	-0.100	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.037	0.031	12.897	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.041	0.009	13.970	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.004	0.008	13.188	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.011	0.002	8.589	0.050	0.050	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.004	0.008	11.200	-0.077	-0.077	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.060	0.026	13.379	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.014	-0.005	11.491	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.067	-0.011	11.115	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.023	0.015	12.459	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.050	0.035	15.599	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.093	-0.051	14.432	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.833	0.917	12.455	-0.108	-0.108	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.007	-0.008	4.482	-0.155	-0.063	-0.001	-0.005	-0.085	0.000
77	A	77	PRO	0	0.059	0.015	5.889	0.070	0.070	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.080	0.023	7.295	0.013	0.013	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.921	0.972	4.477	2.295	2.381	-0.001	-0.006	-0.079	0.000
80	A	80	GLU	-1	-0.887	-0.960	2.065	-7.530	-8.617	8.773	-3.025	-4.661	-0.050
81	A	81	VAL	0	0.009	0.009	4.640	0.833	1.009	-0.001	-0.009	-0.165	0.000
82	A	82	VAL	0	0.048	0.022	7.971	0.214	0.214	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.041	0.023	5.254	-0.165	-0.106	-0.001	-0.010	-0.048	0.000
84	A	84	TYR	0	-0.034	-0.037	3.130	-0.856	0.031	0.445	-0.262	-1.070	-0.002
85	A	85	VAL	0	0.008	0.004	7.079	-0.151	-0.151	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.029	0.021	9.273	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.008	-0.003	7.363	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.023	-0.031	9.415	-0.117	-0.117	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.018	0.009	12.160	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.018	-0.002	11.688	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.014	-0.002	13.425	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.029	0.008	14.925	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.032	0.009	17.736	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.015	0.010	16.500	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.003	0.006	19.322	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.011	-0.009	21.157	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.006	0.007	22.644	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.027	-0.028	21.804	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.023	0.004	25.159	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	TYR	0	0.012	0.008	26.998	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.015	-0.009	28.160	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.016	-0.012	27.814	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.007	0.001	31.084	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.040	-0.027	32.677	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.028	0.007	34.591	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.928	0.966	36.246	-0.082	-0.082	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.025	-0.045	38.780	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.002	0.012	41.457	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.037	-0.002	32.123	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.850	-0.935	37.056	0.046	0.046	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.030	0.000	31.910	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.069	0.021	33.815	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.001	0.025	35.612	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.050	-0.035	35.480	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.028	0.012	33.748	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.018	0.018	26.978	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.010	0.003	28.679	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.001	-0.025	28.058	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.065	-0.026	25.765	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.006	28.987	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.020	0.011	30.988	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.050	0.004	34.143	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.915	-0.930	37.626	0.025	0.025	0.000	0.000	0.000	0.000
124	A	124	HIS	1	0.809	0.909	34.807	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.001	0.011	34.599	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.024	-0.014	34.404	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.012	-0.001	37.433	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.023	0.015	38.785	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.035	-0.012	37.106	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.079	0.031	38.131	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	MET	0	0.040	-0.003	33.142	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.022	0.016	34.272	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.020	0.004	34.929	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.006	-0.008	31.741	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.010	0.003	29.577	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.020	0.017	30.259	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.008	0.003	30.702	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.743	-0.888	25.799	0.109	0.109	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.017	0.018	25.913	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.020	-0.002	26.160	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.009	0.008	26.567	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.001	-0.018	21.989	0.020	0.020	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.008	0.006	21.807	0.010	0.010	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.011	-0.005	23.108	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.017	-0.016	18.560	0.013	0.013	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.027	-0.004	16.075	0.020	0.020	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.014	0.040	19.535	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.007	0.000	21.963	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.012	0.007	15.491	0.011	0.011	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.080	-0.021	16.602	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.070	0.028	18.629	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.028	-0.013	20.360	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.065	-0.075	15.708	0.013	0.013	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.824	-0.879	17.485	0.076	0.076	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.901	0.954	19.424	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.007	-0.017	20.560	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.023	0.017	22.051	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.008	-0.016	23.495	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.041	0.017	21.446	0.018	0.018	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.003	-0.002	20.624	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.029	0.002	21.576	0.019	0.019	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.018	0.015	18.398	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.002	0.004	18.128	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.030	0.016	20.129	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.010	0.007	22.582	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.002	-0.013	17.115	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.016	0.003	21.144	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.027	0.006	22.458	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.001	0.007	23.226	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.018	-0.006	21.200	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.006	0.003	24.405	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.026	0.009	27.722	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.016	0.003	24.154	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	174	HIS	1	0.844	0.927	24.569	-0.181	-0.181	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.013	-0.003	29.447	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.034	-0.001	30.985	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.032	0.023	29.373	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.025	0.017	30.744	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.031	0.002	32.501	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.003	0.011	33.365	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.012	0.010	29.217	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.011	-0.003	30.080	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.037	-0.038	26.290	0.011	0.011	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.015	-0.014	23.649	0.012	0.012	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.062	-0.025	21.679	0.021	0.021	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.023	0.000	17.190	0.019	0.019	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.041	0.030	17.642	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.005	-0.012	15.476	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.835	0.908	17.630	-0.156	-0.156	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.006	-0.010	20.491	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.016	-0.005	18.857	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.033	-0.004	20.025	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.013	0.010	21.787	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.028	0.001	25.122	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.022	-0.017	21.502	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.013	-0.010	23.080	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.002	0.021	28.025	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.006	0.011	29.723	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.023	-0.005	31.459	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	TRP	0	0.033	-0.003	32.308	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.037	0.028	28.816	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.031	-0.033	26.457	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.964	-0.946	28.797	0.018	0.018	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.033	0.001	30.130	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.041	0.008	22.670	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	TRP	0	0.043	0.011	24.714	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.031	0.010	25.245	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.030	-0.021	24.303	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.009	-0.012	15.899	0.021	0.021	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.011	0.001	20.861	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.031	0.020	23.183	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.006	-0.003	21.020	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.007	-0.001	17.461	0.010	0.010	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.004	0.009	19.800	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.053	0.021	22.490	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.031	0.009	18.987	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.033	-0.024	17.735	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.006	0.007	19.600	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.033	0.019	21.705	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.000	-0.009	18.293	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.043	-0.036	19.203	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.007	0.009	21.703	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.016	-0.022	20.621	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.843	0.910	17.494	0.090	0.090	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.055	-0.040	21.436	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.070	-0.016	24.861	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.011	0.023	21.569	0.008	0.008	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.958	-0.979	24.918	0.048	0.048	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.910	0.952	24.821	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.879	0.929	16.553	0.042	0.042	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.891	-0.926	23.223	-0.021	-0.021	0.000	0.000	0.000	0.000

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