FMO DATABASE

FMODB ID: 3QVML

Calculation Name: 4FC4-A-Xray372

Preferred Name:

Target Type:

Ligand Name: octyl beta-d-glucopyranoside

ligand 3-letter code: BOG

PDB ID: 4FC4

Chain ID: A

ChEMBL ID:

UniProt ID: E8XEH9

Base Structure: X-ray

Registration Date: 2023-06-19

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3067621.087397
FMO2-HF: Nuclear repulsion	2974366.362088
FMO2-HF: Total energy	-93254.72531
FMO2-MP2: Total energy	-93525.620562

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.
-5.712	-0.346	1.822	-3.168	-4.02	-0.01

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 : 0.028 / q_NPA : 0.024

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	THR	0	0.086	0.028	2.540	-5.698	-2.122	1.587	-2.630	-2.534	-0.008
4	A	4	ASP	-1	-0.877	-0.940	3.488	-4.126	-3.193	0.040	-0.285	-0.687	-0.002
5	A	5	THR	0	-0.064	-0.037	4.611	0.568	0.640	-0.001	-0.004	-0.066	0.000
6	A	6	ILE	0	0.073	0.046	7.389	0.445	0.445	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.035	0.015	2.885	0.560	1.345	0.196	-0.249	-0.733	0.000
8	A	8	LYS	1	0.934	0.969	6.773	1.384	1.384	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.040	-0.014	9.358	0.260	0.260	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.038	0.032	9.708	0.171	0.171	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.009	0.005	10.026	0.177	0.177	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.015	0.002	11.820	0.155	0.155	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.010	0.014	14.569	0.081	0.081	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.031	0.002	14.608	0.067	0.067	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.760	0.869	16.249	0.310	0.310	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.008	0.004	17.950	0.034	0.034	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.012	0.005	19.715	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.963	0.988	15.904	0.134	0.134	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.033	-0.001	22.156	0.021	0.021	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.056	-0.028	24.083	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.019	-0.007	25.076	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.012	-0.014	24.383	0.010	0.010	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.017	-0.009	27.081	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.099	0.051	28.735	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.031	0.020	30.796	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.050	0.025	28.694	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.008	-0.001	24.609	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.003	0.002	28.194	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.002	0.007	31.147	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.045	0.017	25.399	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.036	-0.035	28.215	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.017	0.023	29.206	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.007	-0.005	29.799	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.038	0.036	27.553	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.000	0.000	29.548	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.013	0.008	32.669	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.004	-0.012	28.511	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.006	-0.008	29.743	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.020	0.003	32.296	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.006	-0.005	34.820	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.011	0.007	34.280	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.034	-0.028	35.192	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.058	0.026	37.528	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.005	0.026	36.673	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.021	0.016	36.065	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.005	-0.010	39.108	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.019	-0.019	42.531	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.027	-0.008	40.150	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.015	-0.013	43.018	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.038	-0.037	44.337	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.048	-0.014	47.336	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.004	0.012	44.191	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.765	-0.849	48.117	-0.096	-0.096	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.003	-0.031	46.753	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.045	-0.039	45.422	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.013	0.008	43.661	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.855	0.931	42.482	0.100	0.100	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.037	0.017	39.050	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.016	0.015	37.356	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.042	0.021	37.638	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.033	0.002	38.249	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.040	0.015	34.704	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.037	-0.016	33.535	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.014	-0.029	34.220	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.051	0.028	31.138	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.012	-0.007	29.480	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.033	0.029	29.014	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.023	0.016	30.166	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.027	-0.006	23.488	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.053	-0.024	25.291	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.018	-0.001	26.024	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.029	-0.012	24.086	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.045	-0.025	20.182	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.059	-0.033	22.036	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.004	0.015	24.055	0.013	0.013	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.010	0.020	23.749	0.010	0.010	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.058	-0.033	24.002	0.018	0.018	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.830	-0.882	22.274	-0.285	-0.285	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.017	0.017	24.023	0.016	0.016	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.032	-0.010	24.225	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.048	0.019	24.756	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.057	0.036	21.442	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.007	-0.021	20.192	-0.052	-0.052	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.036	-0.010	20.538	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.018	0.035	16.210	-0.039	-0.039	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.006	-0.029	15.056	-0.070	-0.070	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.002	-0.001	15.767	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.038	0.007	16.399	0.011	0.011	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.015	-0.006	12.012	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.034	0.006	12.159	-0.094	-0.094	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.035	-0.005	13.435	0.033	0.033	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.819	0.925	12.047	0.882	0.882	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.018	-0.018	8.751	-0.078	-0.078	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.018	0.022	9.408	0.111	0.111	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.099	-0.051	10.866	0.108	0.108	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.058	-0.015	13.306	0.069	0.069	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.021	0.006	16.254	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.071	0.001	18.232	0.009	0.009	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.008	0.000	20.980	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.065	0.041	19.934	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	MET	0	0.015	0.028	20.225	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	TRP	0	0.005	-0.013	22.207	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.018	0.019	25.669	0.012	0.012	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.010	0.008	22.351	0.012	0.012	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.003	0.000	23.622	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.033	0.013	26.729	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.004	0.006	28.081	0.016	0.016	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.013	-0.025	25.151	0.013	0.013	0.000	0.000	0.000	0.000
109	A	109	TRP	0	-0.034	-0.022	28.350	0.012	0.012	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.025	0.007	30.868	0.008	0.008	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.031	0.021	31.842	0.009	0.009	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.011	-0.037	28.397	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.050	0.015	32.163	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.023	-0.016	35.679	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.026	0.023	34.816	0.007	0.007	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.035	-0.032	35.286	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.013	-0.002	37.043	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.023	-0.016	38.255	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.008	0.007	37.400	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.003	-0.006	40.186	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.005	0.016	42.691	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.021	-0.002	41.166	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	TYR	0	0.026	0.021	43.518	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.017	-0.015	45.453	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	TRP	0	-0.013	-0.030	46.116	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.042	-0.001	48.326	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.022	-0.012	49.341	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.000	0.006	48.347	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.016	-0.013	49.182	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.070	-0.042	44.608	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.017	0.023	46.977	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.027	0.021	50.588	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.050	0.030	53.257	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.903	-0.931	52.877	-0.079	-0.079	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.032	0.007	52.863	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.085	-0.040	50.831	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.010	-0.007	44.198	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.005	-0.009	44.168	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	HIS	0	0.027	0.033	45.849	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.010	0.014	48.407	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.014	-0.008	41.924	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.014	0.016	43.537	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.048	0.020	44.601	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.016	0.013	45.472	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.788	0.859	37.566	0.160	0.160	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.105	-0.047	42.251	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.013	-0.005	44.369	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.029	0.040	42.141	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.032	0.006	42.770	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.044	0.022	40.165	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.035	0.010	38.267	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.016	0.013	37.159	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.010	0.009	36.895	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.011	0.013	31.010	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.032	-0.008	31.894	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.897	0.950	32.258	0.162	0.162	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.036	0.030	31.589	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.006	0.014	28.463	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.002	0.008	27.405	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.079	-0.015	27.900	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	161	ASN	0	0.006	-0.018	23.842	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	162	TRP	0	0.035	0.025	21.176	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.022	0.011	22.708	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.011	-0.008	23.524	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	165	CYS	0	-0.016	-0.011	19.683	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.004	0.001	18.724	-0.060	-0.060	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.025	0.005	19.097	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.008	0.007	17.214	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	169	TRP	0	-0.014	-0.027	10.632	-0.062	-0.062	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.006	-0.020	14.644	-0.062	-0.062	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.022	0.031	16.342	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.070	-0.034	11.331	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.857	0.933	9.586	1.104	1.104	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.010	0.000	12.866	0.050	0.050	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.813	-0.903	14.133	-0.397	-0.397	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.017	0.008	17.600	0.012	0.012	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.045	-0.005	21.278	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.024	0.023	19.726	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.824	0.920	16.071	0.388	0.388	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.069	0.014	20.894	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.005	0.001	24.226	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.028	0.023	20.634	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.011	-0.005	22.198	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	184	TRP	0	-0.051	-0.026	24.472	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	TRP	0	0.028	-0.007	25.203	0.011	0.011	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.062	-0.010	23.646	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.033	-0.020	26.343	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.005	0.023	29.140	0.012	0.012	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.013	0.008	28.545	0.008	0.008	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.060	0.021	28.662	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.041	-0.001	30.979	0.010	0.010	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.003	-0.010	33.972	0.010	0.010	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.072	-0.043	32.699	0.007	0.007	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.007	0.013	35.141	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.047	-0.021	30.355	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.778	-0.869	33.277	-0.164	-0.164	0.000	0.000	0.000	0.000
197	A	197	HIS	0	0.064	-0.002	27.486	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.006	-0.027	30.470	0.013	0.013	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.035	-0.001	29.608	0.011	0.011	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.036	0.013	32.425	0.012	0.012	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.039	-0.030	34.156	0.014	0.014	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.035	0.032	33.299	0.011	0.011	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.013	0.018	36.427	0.010	0.010	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.015	0.009	38.706	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.014	-0.014	39.203	0.007	0.007	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.008	0.018	41.493	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.010	-0.003	41.599	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.060	-0.035	44.766	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	TRP	0	-0.061	-0.049	46.015	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.007	-0.028	44.027	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.022	0.031	48.921	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	HIS	0	-0.040	-0.009	50.760	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	HIS	1	0.846	0.930	50.276	0.083	0.083	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.076	0.027	52.326	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.910	-0.958	53.374	-0.074	-0.074	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.007	0.007	53.449	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.048	-0.014	45.037	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	218	THR	0	0.037	0.008	49.061	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.036	0.004	46.241	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.003	0.008	45.412	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.065	0.026	45.220	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.007	-0.007	41.719	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.026	-0.015	41.164	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	HIS	0	-0.015	-0.001	40.587	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.020	-0.020	38.234	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.015	0.001	36.096	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.011	0.039	35.571	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	228	TRP	0	0.051	0.010	35.219	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.003	0.004	32.856	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.030	-0.016	31.016	-0.020	-0.020	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.002	0.004	30.202	-0.023	-0.023	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.024	0.020	29.917	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.037	-0.032	27.767	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.010	-0.006	25.785	-0.032	-0.032	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.003	0.009	25.041	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.012	-0.022	24.444	-0.036	-0.036	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.029	0.010	21.515	-0.051	-0.051	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.011	-0.011	20.139	-0.061	-0.061	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.015	-0.002	19.558	-0.075	-0.075	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.008	-0.004	20.113	-0.047	-0.047	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.004	0.013	16.804	-0.051	-0.051	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.001	0.018	15.784	-0.114	-0.114	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.006	-0.017	15.200	-0.138	-0.138	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.014	0.021	16.023	-0.077	-0.077	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.003	-0.040	12.448	-0.066	-0.066	0.000	0.000	0.000	0.000
246	A	246	TRP	0	-0.034	-0.016	8.362	-0.287	-0.287	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.026	-0.031	11.284	-0.179	-0.179	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.010	0.021	12.891	0.037	0.037	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.053	-0.012	7.726	-0.278	-0.278	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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