FMO DATABASE

FMODB ID: MV26Z

Calculation Name: 4GC2-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 4GC2

Chain ID: A

ChEMBL ID:

UniProt ID: Q8GEJ9

Base Structure: X-ray

Registration Date: 2023-06-26

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	275
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3515991.37606
FMO2-HF: Nuclear repulsion	3413985.861124
FMO2-HF: Total energy	-102005.514937
FMO2-MP2: Total energy	-102312.994931

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:ALA)

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

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.
-0.259	1.464	-0.032	-0.873	-0.819	0.004

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

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 : -0.017

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	4	ARG	1	0.893	0.959	3.773	0.474	2.197	-0.032	-0.873	-0.819	0.004
4	A	5	THR	0	0.023	0.026	6.539	0.208	0.208	0.000	0.000	0.000	0.000
5	A	6	ARG	1	0.865	0.942	8.678	-0.540	-0.540	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.003	0.010	12.403	0.052	0.052	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.002	-0.009	15.173	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	9	PHE	0	0.006	0.024	18.855	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.005	-0.018	21.082	0.006	0.006	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.038	0.033	23.868	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.001	0.001	25.832	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.015	-0.002	28.490	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.037	-0.018	27.372	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.034	0.021	29.486	0.004	0.004	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.002	-0.008	23.471	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.012	0.013	20.680	0.008	0.008	0.000	0.000	0.000	0.000
17	A	18	PRO	0	-0.023	-0.026	18.684	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.066	0.033	15.069	0.022	0.022	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.075	-0.053	9.664	-0.058	-0.058	0.000	0.000	0.000	0.000
20	A	21	GLN	0	0.037	0.010	14.029	0.048	0.048	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.045	-0.025	16.177	0.007	0.007	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.026	0.035	18.505	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.007	-0.021	22.233	0.011	0.011	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.020	-0.006	24.090	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.016	0.001	27.725	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	GLN	0	0.004	0.001	24.108	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	TYR	0	0.004	-0.018	28.252	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.010	0.013	25.669	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.026	-0.033	29.587	0.003	0.003	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.004	0.007	32.265	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.020	0.011	33.004	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.019	-0.005	35.334	0.004	0.004	0.000	0.000	0.000	0.000
33	A	34	GLN	0	-0.048	-0.036	36.484	0.002	0.002	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.815	0.907	38.108	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.009	-0.006	35.489	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.965	0.997	33.188	-0.043	-0.043	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.017	0.014	26.922	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.006	-0.020	30.034	0.004	0.004	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.024	0.025	24.873	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.019	-0.022	28.914	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.041	0.009	30.288	0.008	0.008	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.832	-0.904	31.454	0.080	0.080	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.016	0.006	28.881	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.082	-0.040	29.274	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.016	-0.002	26.085	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	VAL	0	0.011	0.000	29.709	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.009	0.017	31.650	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.053	-0.037	34.231	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.805	-0.884	37.477	0.012	0.012	0.000	0.000	0.000	0.000
50	A	51	ASN	0	0.027	-0.001	40.175	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.013	0.003	40.423	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.014	0.012	41.436	0.003	0.003	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.027	-0.017	37.094	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.007	0.007	37.856	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	TRP	0	-0.041	-0.038	29.056	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.015	0.007	33.207	0.004	0.004	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.008	0.018	28.346	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.006	-0.019	30.497	0.005	0.005	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.889	-0.958	30.047	0.050	0.050	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.051	-0.010	31.471	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.041	-0.003	29.778	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.015	0.008	30.712	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.001	-0.007	27.844	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.006	0.010	25.915	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.041	0.012	23.647	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.009	-0.018	24.918	0.012	0.012	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.009	0.008	19.548	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.004	-0.014	23.700	0.011	0.011	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.015	0.024	20.090	0.020	0.020	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.942	0.945	22.075	-0.159	-0.159	0.000	0.000	0.000	0.000
71	A	72	ASN	0	0.050	0.021	17.920	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.985	0.985	21.239	-0.175	-0.175	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.931	0.952	19.999	-0.280	-0.280	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.018	0.012	19.408	0.018	0.018	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.002	0.011	19.007	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.006	0.009	21.530	0.006	0.006	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.035	-0.019	19.670	0.004	0.004	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.030	0.017	21.516	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.089	-0.073	15.471	0.018	0.018	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.065	0.037	17.720	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.020	-0.024	12.223	0.089	0.089	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.043	0.022	14.774	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.059	0.041	16.681	0.005	0.005	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.013	-0.015	18.043	0.013	0.013	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.017	-0.014	16.139	0.004	0.004	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.014	-0.008	20.095	0.007	0.007	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.837	-0.888	18.484	0.268	0.268	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.683	-0.817	22.011	0.114	0.114	0.000	0.000	0.000	0.000
89	A	90	TYR	0	0.033	0.012	24.105	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.110	-0.075	26.021	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.915	0.933	28.752	-0.096	-0.096	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.796	0.913	26.402	-0.147	-0.147	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.865	0.932	25.424	-0.092	-0.092	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.002	0.000	19.482	0.015	0.015	0.000	0.000	0.000	0.000
95	A	96	TRP	0	-0.029	-0.003	22.747	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.022	-0.003	19.678	0.016	0.016	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.005	0.004	21.943	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.850	-0.906	21.787	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.045	-0.036	20.074	0.014	0.014	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.019	0.011	22.926	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.003	-0.006	21.634	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.015	0.020	15.876	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.058	-0.050	19.289	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	SER	0	0.032	-0.002	15.897	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	106	ASN	0	0.072	0.027	10.856	0.077	0.077	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.891	-0.943	12.608	-0.489	-0.489	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.023	-0.009	13.925	0.030	0.030	0.000	0.000	0.000	0.000
108	A	109	TRP	0	0.005	0.000	11.682	0.020	0.020	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.057	-0.040	10.277	0.073	0.073	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.854	0.925	13.717	0.278	0.278	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.021	0.002	17.141	0.025	0.025	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.030	-0.003	18.342	0.016	0.016	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.017	0.012	20.942	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.017	0.005	23.824	0.006	0.006	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.034	-0.011	27.325	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	GLN	0	0.022	-0.004	30.341	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.710	-0.849	33.207	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.924	-0.965	35.672	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.039	0.018	35.784	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ASN	0	-0.021	-0.015	32.474	0.007	0.007	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.028	-0.007	27.859	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.018	-0.018	27.458	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.019	0.007	21.344	0.003	0.003	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.001	-0.007	23.496	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.800	-0.876	20.537	-0.185	-0.185	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.038	-0.079	21.183	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.029	0.015	19.541	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.000	-0.004	22.244	0.010	0.010	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.053	-0.017	23.641	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	131	TRP	0	0.054	0.020	25.582	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	ASN	0	0.014	-0.006	25.834	0.007	0.007	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.025	0.023	28.499	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.009	-0.009	30.861	0.003	0.003	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.014	0.007	26.728	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.022	-0.005	27.510	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.045	-0.017	29.854	0.006	0.006	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.003	0.005	28.094	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.014	0.004	24.909	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.058	-0.049	28.274	0.005	0.005	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.004	0.019	27.054	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.035	0.009	30.321	0.006	0.006	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.007	0.010	32.824	0.004	0.004	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.044	-0.052	35.966	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.942	-0.964	39.012	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.032	-0.021	35.724	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.008	0.008	37.919	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.030	-0.027	34.387	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.027	-0.009	37.107	0.002	0.002	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.043	0.014	36.736	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	151	PRO	0	0.000	0.020	34.930	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.058	-0.027	37.712	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.035	-0.025	40.672	0.004	0.004	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.952	-0.997	42.139	-0.035	-0.035	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.063	-0.030	40.786	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.049	0.015	45.065	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.009	-0.015	48.866	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.053	-0.026	49.583	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.026	-0.008	48.303	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.041	-0.017	47.442	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	TYR	0	0.005	0.006	43.529	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.012	0.003	43.861	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.036	0.013	39.831	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.046	0.019	41.847	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.026	-0.013	43.387	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.032	-0.005	40.421	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.923	0.952	42.392	0.013	0.013	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.012	0.021	39.236	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.011	-0.002	42.494	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	PHE	0	0.013	0.024	44.806	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	GLN	0	0.042	0.041	46.197	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.072	0.036	49.003	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.868	-0.934	48.947	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.017	0.000	48.606	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	ASN	0	0.023	0.011	43.434	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.021	0.009	39.813	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.016	-0.016	41.422	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.027	0.015	38.370	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	TYR	0	-0.093	-0.088	40.463	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.072	0.020	40.192	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	PRO	0	0.006	-0.002	39.707	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.022	-0.009	42.373	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.002	0.001	44.585	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.001	0.008	42.512	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.007	-0.006	41.695	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.059	-0.040	36.428	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	TRP	0	0.037	0.005	34.834	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.017	-0.013	37.595	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.012	0.020	38.432	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.004	0.028	39.502	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.075	-0.075	41.752	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	GLN	0	0.058	0.033	44.310	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	GLY	0	-0.017	-0.009	47.657	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.895	0.951	43.264	0.034	0.034	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.002	0.010	48.874	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.019	-0.011	46.694	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.024	-0.018	48.322	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.955	0.981	45.067	0.042	0.042	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.026	0.032	42.770	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.003	-0.004	41.343	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	PHE	0	0.021	0.028	33.422	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	202	GLN	0	0.046	0.039	37.749	0.005	0.005	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.068	0.024	37.214	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.868	-0.942	34.613	-0.077	-0.077	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.046	0.025	32.698	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	206	ASN	0	-0.026	0.021	32.769	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.002	0.007	34.523	0.005	0.005	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.023	-0.014	36.529	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.001	0.001	39.182	0.003	0.003	0.000	0.000	0.000	0.000
209	A	210	TYR	0	-0.047	-0.060	41.111	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.050	0.013	44.825	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.003	-0.008	47.887	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	GLY	0	0.001	-0.004	49.676	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.041	-0.017	46.138	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.031	0.034	45.336	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	216	VAL	0	0.020	0.004	38.928	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.046	-0.015	42.085	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	TRP	0	0.023	0.003	34.142	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	HIS	0	0.040	0.013	33.427	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	SER	0	0.021	0.020	31.841	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	HIS	0	-0.059	-0.023	29.609	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	222	THR	0	-0.002	-0.033	28.324	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	223	GLY	0	-0.002	0.013	30.051	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	GLY	0	-0.019	-0.009	30.038	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	225	HIS	1	0.840	0.912	25.030	0.118	0.118	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.065	0.030	30.034	0.005	0.005	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.052	-0.016	28.805	0.004	0.004	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.020	-0.001	29.787	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.029	-0.017	30.829	0.006	0.006	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.002	0.010	31.911	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.900	0.940	28.593	0.043	0.043	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.001	0.010	34.176	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	233	GLN	0	0.008	0.009	31.362	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.102	0.051	36.217	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	ASN	0	-0.042	-0.023	32.638	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.063	0.019	36.876	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.064	0.003	31.322	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	238	ILE	0	0.046	0.017	33.272	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.018	-0.013	28.946	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	240	ILE	0	-0.016	0.006	29.577	0.003	0.003	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.029	-0.018	26.131	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.863	-0.939	24.921	-0.116	-0.116	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.890	-0.914	24.845	-0.072	-0.072	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.900	0.963	22.279	0.158	0.158	0.000	0.000	0.000	0.000
244	A	245	PRO	0	0.012	0.020	25.094	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.058	-0.040	21.411	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	247	TRP	0	0.007	-0.012	24.366	0.006	0.006	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.016	-0.005	26.274	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	ARG	1	0.900	0.977	29.285	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	250	PHE	0	0.006	0.005	31.276	0.002	0.002	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.007	0.008	33.669	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	PHE	0	-0.004	-0.004	26.923	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	253	GLN	0	0.012	0.000	31.726	0.003	0.003	0.000	0.000	0.000	0.000
253	A	254	PRO	0	0.012	0.009	27.740	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	255	THR	0	-0.020	-0.018	29.315	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	256	TYR	0	-0.040	0.000	31.865	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.939	0.973	32.042	0.049	0.049	0.000	0.000	0.000	0.000
257	A	258	HIS	0	0.007	0.005	29.286	0.009	0.009	0.000	0.000	0.000	0.000
258	A	259	ILE	0	-0.003	-0.009	32.990	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.976	0.992	30.434	0.059	0.059	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.930	0.970	36.261	0.016	0.016	0.000	0.000	0.000	0.000
261	A	262	ILE	0	0.005	0.003	39.386	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	263	ASN	0	-0.008	-0.007	42.354	0.004	0.004	0.000	0.000	0.000	0.000
263	A	264	PRO	0	0.019	-0.008	45.160	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.820	-0.893	47.072	-0.021	-0.021	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.031	-0.025	45.725	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.878	0.945	43.072	0.020	0.020	0.000	0.000	0.000	0.000
267	A	268	PRO	0	-0.011	0.005	37.893	0.002	0.002	0.000	0.000	0.000	0.000
268	A	269	ILE	0	0.045	0.021	38.172	0.001	0.001	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.844	-0.921	32.471	-0.040	-0.040	0.000	0.000	0.000	0.000
270	A	271	ILE	0	-0.060	-0.040	34.008	0.003	0.003	0.000	0.000	0.000	0.000
271	A	272	TRP	0	0.007	-0.002	29.349	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.016	-0.019	33.638	0.007	0.007	0.000	0.000	0.000	0.000
273	A	274	TRP	0	0.021	0.008	29.601	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	275	HIS	0	-0.001	0.002	35.641	0.004	0.004	0.000	0.000	0.000	0.000
275	A	276	PHE	0	0.027	0.021	36.872	-0.006	-0.006	0.000	0.000	0.000	0.000

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