FMO DATABASE

FMODB ID: 2J57R

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	OptAll
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	-3528431.45475
FMO2-HF: Nuclear repulsion	3426425.487932
FMO2-HF: Total energy	-102005.966818
FMO2-MP2: Total energy	-102313.685725

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.
-0.542	1.215	-0.02	-0.998	-0.739	0.003

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 : -0.006 / q_NPA : -0.015

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	0.872	0.945	3.870	-0.035	1.722	-0.020	-0.998	-0.739	0.003
4	A	5	THR	0	0.043	0.025	7.019	0.220	0.220	0.000	0.000	0.000	0.000
5	A	6	ARG	1	0.858	0.934	8.797	-0.558	-0.558	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.007	0.010	12.570	0.053	0.053	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.035	-0.004	15.481	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	9	PHE	0	-0.017	0.013	19.253	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.003	-0.009	21.315	0.005	0.005	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.032	0.035	24.067	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.012	-0.009	25.903	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.001	0.007	28.542	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.038	-0.026	27.593	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.023	0.008	29.783	0.005	0.005	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.000	-0.008	23.586	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.005	0.008	20.954	0.010	0.010	0.000	0.000	0.000	0.000
17	A	18	PRO	0	-0.010	-0.019	18.889	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.068	0.044	15.115	0.025	0.025	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.105	-0.067	9.742	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	21	GLN	0	0.036	0.020	14.289	0.054	0.054	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.052	-0.030	16.534	0.010	0.010	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.004	0.022	18.850	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.010	-0.026	22.506	0.013	0.013	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.026	-0.001	24.456	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.002	0.006	28.031	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.004	0.000	24.261	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.001	-0.022	28.539	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.004	0.013	25.749	0.002	0.002	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.001	-0.026	29.957	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.005	0.002	32.481	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.015	0.005	33.265	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.033	-0.005	35.634	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	GLN	0	-0.055	-0.035	36.757	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.820	0.902	38.292	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.010	-0.002	36.002	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.901	0.956	33.439	-0.046	-0.046	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.004	0.015	27.067	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.006	-0.011	30.370	0.003	0.003	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.018	0.028	24.976	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.011	-0.019	29.015	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.037	0.004	30.716	0.007	0.007	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.793	-0.883	32.157	0.081	0.081	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.005	0.009	29.170	0.000	0.000	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.060	-0.035	29.080	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.002	0.010	26.204	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.017	-0.011	29.652	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.004	0.003	31.233	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	GLN	0	0.006	-0.005	34.445	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.758	-0.842	37.599	0.017	0.017	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.021	-0.028	40.477	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.005	0.013	40.550	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.002	0.011	41.383	0.003	0.003	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.008	-0.019	37.709	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.019	-0.006	37.935	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	56	TRP	0	-0.033	-0.037	29.072	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.008	-0.001	32.978	0.004	0.004	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.022	0.033	28.241	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.003	-0.022	30.394	0.005	0.005	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.874	-0.950	29.862	0.055	0.055	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.027	0.002	31.447	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.041	-0.005	30.022	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.023	0.009	31.034	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.010	0.004	28.138	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.004	0.010	26.134	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.057	0.025	23.604	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.050	-0.048	24.931	0.011	0.011	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.008	0.011	19.468	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.011	-0.007	23.958	0.012	0.012	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.007	0.028	20.280	0.019	0.019	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.945	0.952	21.552	-0.151	-0.151	0.000	0.000	0.000	0.000
71	A	72	ASN	0	0.064	0.030	17.403	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.973	0.986	20.819	-0.165	-0.165	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.936	0.960	19.620	-0.270	-0.270	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.003	0.014	19.435	0.024	0.024	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.017	-0.001	19.260	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.022	0.001	21.923	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.031	-0.016	20.175	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.031	0.004	21.809	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.085	-0.068	15.693	0.023	0.023	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.045	0.027	17.933	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.018	-0.014	13.112	0.084	0.084	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.019	0.007	14.959	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.065	0.044	17.031	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.018	-0.019	18.348	0.014	0.014	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.020	-0.013	16.285	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.009	0.004	20.238	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.833	-0.881	18.576	0.270	0.270	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.667	-0.816	22.043	0.109	0.109	0.000	0.000	0.000	0.000
89	A	90	TYR	0	0.012	-0.005	23.766	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.094	-0.069	26.117	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.846	0.909	28.944	-0.095	-0.095	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.828	0.909	25.831	-0.141	-0.141	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.836	0.920	25.334	-0.090	-0.090	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.001	-0.006	19.290	0.015	0.015	0.000	0.000	0.000	0.000
95	A	96	TRP	0	-0.021	0.001	22.650	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.013	-0.010	19.305	0.017	0.017	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.016	0.014	22.030	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.830	-0.895	22.121	0.007	0.007	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.028	-0.033	20.654	0.010	0.010	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.030	0.023	23.342	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.024	-0.016	22.146	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.009	0.021	16.711	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.043	-0.051	19.165	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	SER	0	0.036	0.006	15.813	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	106	ASN	0	0.065	0.028	9.768	0.131	0.131	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.813	-0.879	12.683	-0.313	-0.313	0.000	0.000	0.000	0.000
107	A	108	GLN	0	0.018	0.013	13.916	0.032	0.032	0.000	0.000	0.000	0.000
108	A	109	TRP	0	0.004	0.009	11.936	0.015	0.015	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.069	-0.050	10.906	0.056	0.056	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.817	0.875	14.070	0.230	0.230	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.050	-0.028	17.437	0.019	0.019	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.021	0.000	18.529	0.023	0.023	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.003	0.002	21.156	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.034	0.011	24.152	0.005	0.005	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.041	-0.013	27.670	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	GLN	0	0.010	-0.013	30.655	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.717	-0.861	33.531	0.009	0.009	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.846	-0.919	35.941	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.055	0.022	35.846	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ASN	0	-0.021	-0.016	32.780	0.007	0.007	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.034	-0.010	27.751	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.020	-0.014	27.746	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.015	0.007	21.460	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.007	-0.013	23.720	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.772	-0.842	20.375	-0.146	-0.146	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.060	-0.059	21.342	0.003	0.003	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.042	0.012	19.859	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.021	0.000	22.543	0.007	0.007	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.063	-0.020	24.272	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	131	TRP	0	0.053	0.026	25.723	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	ASN	0	0.052	0.020	27.090	0.006	0.006	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.014	0.028	29.302	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.040	-0.021	31.323	0.004	0.004	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.011	-0.001	27.353	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.017	-0.003	28.003	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.025	-0.010	30.537	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.005	0.001	28.361	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.030	0.018	25.421	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.051	-0.037	28.477	0.006	0.006	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.002	0.020	27.207	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.038	0.012	30.538	0.006	0.006	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.007	0.002	32.815	0.003	0.003	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.026	-0.050	36.144	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.885	-0.933	38.884	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.044	-0.028	36.645	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.006	0.012	38.723	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.026	-0.018	34.186	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.030	-0.014	37.263	0.002	0.002	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.034	0.014	36.750	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	151	PRO	0	-0.011	0.007	34.836	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.030	-0.015	37.676	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.048	-0.025	40.644	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.755	-0.845	42.220	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.067	-0.039	40.937	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.034	0.004	45.058	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.013	-0.017	48.887	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.029	-0.016	50.248	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.028	-0.007	48.356	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.025	-0.015	47.778	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.001	-0.001	43.661	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.009	0.001	43.802	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.013	0.001	40.095	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.044	0.018	42.205	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.017	-0.003	43.414	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.032	-0.007	40.593	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.856	0.925	42.588	0.008	0.008	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.000	0.007	39.524	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.001	-0.006	42.870	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	PHE	0	0.024	0.031	45.068	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	GLN	0	0.015	0.004	46.472	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.046	0.023	49.351	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.817	-0.911	49.258	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.030	0.020	49.174	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.015	-0.011	43.894	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.009	0.009	40.166	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.025	-0.012	41.766	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.032	0.023	38.719	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	TYR	0	-0.021	-0.035	40.778	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.085	0.038	40.548	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	PRO	0	-0.003	0.001	40.178	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.009	-0.010	42.728	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.008	0.009	44.867	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.015	0.001	43.088	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.003	-0.011	42.295	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.061	-0.047	37.053	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	TRP	0	0.024	0.004	35.262	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.009	-0.008	37.961	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.023	0.024	38.748	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.016	0.030	39.888	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.002	-0.026	42.234	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	GLN	0	0.010	0.012	44.725	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.014	0.001	47.916	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.773	0.888	45.283	0.023	0.023	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.028	0.017	48.787	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.025	-0.018	47.147	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.042	-0.028	48.642	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.822	0.878	44.985	0.034	0.034	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.031	0.027	43.023	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.015	-0.001	41.429	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	PHE	0	0.027	0.017	33.621	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	GLN	0	0.035	0.021	37.792	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.058	0.023	37.275	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.844	-0.927	34.728	-0.064	-0.064	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.018	0.007	32.765	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	206	ASN	0	-0.013	0.000	32.976	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.009	0.004	34.620	0.004	0.004	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.044	-0.023	36.693	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.002	-0.003	39.365	0.003	0.003	0.000	0.000	0.000	0.000
209	A	210	TYR	0	-0.031	-0.035	41.531	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.081	0.028	45.239	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.004	-0.005	48.446	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	GLY	0	-0.001	-0.005	49.983	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.049	-0.015	46.441	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.034	0.028	45.492	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	VAL	0	0.004	-0.007	39.092	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.039	-0.005	42.260	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	TRP	0	0.010	0.001	34.584	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	HIS	0	0.039	0.018	33.598	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	SER	0	0.016	0.019	32.235	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	HIS	0	-0.065	-0.029	30.004	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	222	THR	0	0.029	0.002	27.810	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.036	0.045	30.113	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	GLY	0	-0.036	-0.017	30.014	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	225	HIS	1	0.787	0.880	25.319	0.096	0.096	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.047	0.023	30.122	0.005	0.005	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.078	-0.058	28.670	0.003	0.003	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.023	-0.003	29.535	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.031	-0.025	30.786	0.005	0.005	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.003	0.015	32.017	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.805	0.869	28.429	0.033	0.033	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.002	0.007	34.144	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	233	GLN	0	0.012	-0.014	31.390	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.055	0.035	36.270	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	ASN	0	-0.049	-0.019	32.712	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.054	0.020	37.176	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.060	-0.009	31.860	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	238	ILE	0	0.012	-0.003	33.717	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.007	-0.002	29.274	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	240	ILE	0	-0.002	0.003	29.908	0.002	0.002	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.040	-0.022	26.070	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.765	-0.855	25.304	-0.089	-0.089	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.809	-0.871	25.151	-0.047	-0.047	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.901	0.963	22.296	0.131	0.131	0.000	0.000	0.000	0.000
244	A	245	PRO	0	0.005	0.009	25.319	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.052	-0.031	21.564	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	247	TRP	0	0.006	-0.009	24.642	0.005	0.005	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.027	-0.017	26.450	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	ARG	1	0.877	0.966	29.402	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	250	PHE	0	0.007	0.009	31.392	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.014	0.007	33.836	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	252	PHE	0	-0.016	-0.008	26.961	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	253	GLN	0	0.028	0.010	31.778	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	PRO	0	-0.013	-0.001	27.555	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	255	THR	0	-0.012	-0.002	29.163	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	256	TYR	0	-0.043	-0.012	31.940	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.932	0.950	32.447	0.039	0.039	0.000	0.000	0.000	0.000
257	A	258	HIS	0	0.032	0.010	29.197	0.009	0.009	0.000	0.000	0.000	0.000
258	A	259	ILE	0	0.006	-0.001	33.226	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.832	0.913	30.228	0.041	0.041	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.848	0.920	36.083	0.009	0.009	0.000	0.000	0.000	0.000
261	A	262	ILE	0	0.004	0.002	39.352	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	263	ASN	0	-0.038	-0.026	42.421	0.004	0.004	0.000	0.000	0.000	0.000
263	A	264	PRO	0	0.041	0.009	45.474	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.815	-0.885	47.450	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.038	-0.034	45.774	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.851	0.928	43.213	0.013	0.013	0.000	0.000	0.000	0.000
267	A	268	PRO	0	0.023	0.019	37.954	0.002	0.002	0.000	0.000	0.000	0.000
268	A	269	ILE	0	0.030	0.022	38.538	0.002	0.002	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.781	-0.872	32.566	-0.027	-0.027	0.000	0.000	0.000	0.000
270	A	271	ILE	0	-0.057	-0.021	33.758	0.002	0.002	0.000	0.000	0.000	0.000
271	A	272	TRP	0	0.030	0.008	29.444	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.001	-0.012	33.820	0.006	0.006	0.000	0.000	0.000	0.000
273	A	274	TRP	0	0.013	0.006	30.208	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	275	HIS	0	-0.030	-0.010	35.710	0.004	0.004	0.000	0.000	0.000	0.000
275	A	276	PHE	0	0.049	0.050	37.047	-0.007	-0.007	0.000	0.000	0.000	0.000

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