FMO DATABASE

FMODB ID: ZY1ZN

Calculation Name: 1M4U-A-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 1M4U

Chain ID: A

ChEMBL ID:

UniProt ID: P18075

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1971509.060372
FMO2-HF: Nuclear repulsion	1889848.233197
FMO2-HF: Total energy	-81660.827174
FMO2-MP2: Total energy	-81891.86736

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:27:MET)

Summations of interaction energy for fragment #1(A:27: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.
-4.944	-0.957	1.97	-2.73	-3.228	-0.005

Interaction energy analysis for fragmet #1(A:27:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.006

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	29	HIS	0	0.011	0.009	2.983	-2.979	-0.920	0.017	-0.931	-1.145	0.001
4	A	30	TYR	0	0.019	-0.002	3.239	-2.447	-1.338	0.033	-0.621	-0.521	-0.005
5	A	31	LEU	0	0.006	0.014	5.364	0.083	0.184	-0.001	-0.002	-0.098	0.000
6	A	32	HIS	0	-0.024	-0.004	2.053	0.172	0.890	1.921	-1.176	-1.464	-0.001
7	A	33	ILE	0	0.017	-0.009	6.907	0.140	0.140	0.000	0.000	0.000	0.000
8	A	34	ARG	1	0.931	0.972	9.470	0.049	0.049	0.000	0.000	0.000	0.000
9	A	35	PRO	0	0.003	0.017	9.045	0.024	0.024	0.000	0.000	0.000	0.000
10	A	36	ALA	0	0.044	0.011	6.778	-0.049	-0.049	0.000	0.000	0.000	0.000
11	A	37	PRO	0	-0.053	-0.013	8.939	-0.067	-0.067	0.000	0.000	0.000	0.000
12	A	38	SER	0	0.018	-0.017	10.686	0.187	0.187	0.000	0.000	0.000	0.000
13	A	39	ASP	-1	-0.900	-0.955	12.706	0.651	0.651	0.000	0.000	0.000	0.000
14	A	40	ASN	0	-0.087	-0.024	13.748	-0.106	-0.106	0.000	0.000	0.000	0.000
15	A	41	LEU	0	-0.013	0.083	16.809	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	42	PRO	0	-0.008	-0.079	20.461	0.018	0.018	0.000	0.000	0.000	0.000
17	A	43	LEU	0	0.000	-0.037	19.162	0.018	0.018	0.000	0.000	0.000	0.000
18	A	44	VAL	0	-0.006	0.025	22.873	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	45	ASP	-1	-0.771	-0.857	24.012	0.200	0.200	0.000	0.000	0.000	0.000
20	A	46	LEU	0	-0.024	-0.023	23.003	0.003	0.003	0.000	0.000	0.000	0.000
21	A	47	ILE	0	0.021	0.023	25.533	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	48	GLU	-1	-0.797	-0.862	27.166	0.107	0.107	0.000	0.000	0.000	0.000
23	A	49	HIS	0	0.023	0.000	29.560	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	50	PRO	0	0.043	0.012	31.506	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	51	ASP	-1	-0.845	-0.912	34.509	0.045	0.045	0.000	0.000	0.000	0.000
26	A	52	PRO	0	0.036	0.009	35.846	0.002	0.002	0.000	0.000	0.000	0.000
27	A	53	ILE	0	-0.063	-0.015	35.104	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	54	PHE	0	-0.036	-0.033	31.343	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	55	ASP	-1	-0.759	-0.819	34.389	0.072	0.072	0.000	0.000	0.000	0.000
30	A	56	PRO	0	0.025	0.038	35.492	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	57	LYS	1	0.791	0.864	38.052	-0.041	-0.041	0.000	0.000	0.000	0.000
32	A	58	GLU	-1	-0.885	-0.963	41.839	0.033	0.033	0.000	0.000	0.000	0.000
33	A	59	LYS	1	0.927	0.978	41.881	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	60	ASP	-1	-0.922	-0.970	39.198	0.029	0.029	0.000	0.000	0.000	0.000
35	A	61	LEU	0	0.010	0.010	39.152	0.004	0.004	0.000	0.000	0.000	0.000
36	A	62	ASN	0	0.023	0.010	41.584	0.002	0.002	0.000	0.000	0.000	0.000
37	A	63	GLU	-1	-0.780	-0.908	41.979	0.051	0.051	0.000	0.000	0.000	0.000
38	A	64	THR	0	0.005	0.024	42.193	0.001	0.001	0.000	0.000	0.000	0.000
39	A	65	LEU	0	0.028	0.016	41.262	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	66	LEU	0	-0.002	0.021	37.362	0.000	0.000	0.000	0.000	0.000	0.000
41	A	67	ARG	1	0.919	0.946	37.780	-0.048	-0.048	0.000	0.000	0.000	0.000
42	A	68	SER	0	-0.103	-0.037	39.130	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	69	LEU	0	-0.028	-0.016	34.307	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	70	LEU	0	-0.041	-0.014	31.720	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	71	GLY	0	0.059	0.028	34.350	0.002	0.002	0.000	0.000	0.000	0.000
46	A	72	GLY	0	-0.034	-0.025	35.942	0.003	0.003	0.000	0.000	0.000	0.000
47	A	73	HIS	0	-0.028	-0.013	28.952	0.011	0.011	0.000	0.000	0.000	0.000
48	A	74	TYR	0	-0.032	-0.026	33.237	0.008	0.008	0.000	0.000	0.000	0.000
49	A	75	ASP	-1	-0.768	-0.905	33.444	0.091	0.091	0.000	0.000	0.000	0.000
50	A	76	PRO	0	-0.022	-0.004	35.758	0.005	0.005	0.000	0.000	0.000	0.000
51	A	77	GLY	0	-0.010	0.007	37.246	0.000	0.000	0.000	0.000	0.000	0.000
52	A	78	PHE	0	-0.055	-0.060	31.518	0.008	0.008	0.000	0.000	0.000	0.000
53	A	79	MET	0	0.010	0.045	31.628	0.005	0.005	0.000	0.000	0.000	0.000
54	A	80	ALA	0	0.016	0.006	35.882	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	81	THR	0	-0.036	-0.047	38.485	0.005	0.005	0.000	0.000	0.000	0.000
56	A	82	SER	0	-0.022	-0.019	40.830	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	83	PRO	0	-0.019	-0.005	39.213	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	84	PRO	0	-0.004	0.016	40.666	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	85	GLU	-1	-0.883	-0.955	38.566	0.111	0.111	0.000	0.000	0.000	0.000
60	A	86	ASP	-1	-0.825	-0.881	42.429	0.072	0.072	0.000	0.000	0.000	0.000
61	A	87	ARG	1	0.891	0.954	45.367	-0.066	-0.066	0.000	0.000	0.000	0.000
62	A	88	PRO	0	-0.029	-0.029	48.866	0.000	0.000	0.000	0.000	0.000	0.000
63	A	96	GLY	0	0.025	-0.001	45.246	0.001	0.001	0.000	0.000	0.000	0.000
64	A	97	GLY	0	0.068	0.041	43.889	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	98	ALA	0	-0.049	-0.038	40.069	0.006	0.006	0.000	0.000	0.000	0.000
66	A	99	GLU	-1	-0.947	-0.976	41.091	0.097	0.097	0.000	0.000	0.000	0.000
67	A	100	ASP	-1	-0.822	-0.907	43.314	0.092	0.092	0.000	0.000	0.000	0.000
68	A	101	LEU	0	-0.063	-0.027	36.463	0.003	0.003	0.000	0.000	0.000	0.000
69	A	102	ALA	0	-0.002	-0.005	39.258	0.004	0.004	0.000	0.000	0.000	0.000
70	A	103	GLU	-1	-0.927	-0.954	40.278	0.088	0.088	0.000	0.000	0.000	0.000
71	A	104	LEU	0	0.044	0.010	38.866	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	105	ASP	-1	-0.816	-0.905	35.660	0.147	0.147	0.000	0.000	0.000	0.000
73	A	106	GLN	0	0.010	0.006	38.289	0.007	0.007	0.000	0.000	0.000	0.000
74	A	107	LEU	0	0.000	0.007	40.570	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	108	LEU	0	0.011	0.005	36.734	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	109	ARG	1	0.764	0.880	34.990	-0.134	-0.134	0.000	0.000	0.000	0.000
77	A	110	GLN	0	-0.107	-0.053	38.152	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	111	ARG	1	0.836	0.917	40.106	-0.089	-0.089	0.000	0.000	0.000	0.000
79	A	112	PRO	0	-0.012	0.031	35.325	0.001	0.001	0.000	0.000	0.000	0.000
80	A	113	SER	0	0.037	0.012	33.531	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	114	GLY	0	0.035	0.012	32.203	0.008	0.008	0.000	0.000	0.000	0.000
82	A	115	ALA	0	-0.033	-0.012	31.853	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	116	MET	0	-0.029	0.000	32.523	0.004	0.004	0.000	0.000	0.000	0.000
84	A	117	PRO	0	0.049	0.028	28.857	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	118	SER	0	0.053	0.017	27.964	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	119	GLU	-1	-0.889	-0.933	25.902	0.161	0.161	0.000	0.000	0.000	0.000
87	A	120	ILE	0	-0.018	-0.008	29.761	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	121	LYS	1	0.970	0.954	33.116	-0.090	-0.090	0.000	0.000	0.000	0.000
89	A	122	GLY	0	-0.043	-0.020	32.875	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	123	LEU	0	-0.014	0.007	33.061	0.000	0.000	0.000	0.000	0.000	0.000
91	A	124	GLU	-1	-0.804	-0.867	36.023	0.065	0.065	0.000	0.000	0.000	0.000
92	A	125	PHE	0	-0.006	-0.007	37.761	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	126	SER	0	-0.020	-0.041	39.543	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	127	GLU	-1	-0.792	-0.895	38.592	0.084	0.084	0.000	0.000	0.000	0.000
95	A	128	GLY	0	0.054	0.009	41.831	0.003	0.003	0.000	0.000	0.000	0.000
96	A	129	LEU	0	-0.146	-0.080	44.410	0.001	0.001	0.000	0.000	0.000	0.000
97	A	130	ALA	0	0.025	0.007	43.906	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	131	GLN	0	0.009	-0.011	38.993	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	132	GLY	0	0.020	0.013	41.851	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	133	LYS	1	0.876	0.960	44.211	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	134	LYS	1	1.024	1.021	46.408	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	135	GLN	0	0.034	-0.024	46.357	0.001	0.001	0.000	0.000	0.000	0.000
103	A	136	ARG	1	0.899	1.016	44.430	-0.073	-0.073	0.000	0.000	0.000	0.000
104	A	137	LEU	0	0.043	0.014	43.503	0.000	0.000	0.000	0.000	0.000	0.000
105	A	138	SER	0	-0.013	-0.009	46.418	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	139	LYS	1	1.045	1.033	45.343	-0.059	-0.059	0.000	0.000	0.000	0.000
107	A	140	LYS	1	0.957	0.976	45.970	-0.053	-0.053	0.000	0.000	0.000	0.000
108	A	141	LEU	0	0.012	-0.012	45.722	0.002	0.002	0.000	0.000	0.000	0.000
109	A	142	ARG	1	0.763	0.867	37.758	-0.075	-0.075	0.000	0.000	0.000	0.000
110	A	143	ARG	1	1.007	0.994	41.252	-0.072	-0.072	0.000	0.000	0.000	0.000
111	A	144	LYS	1	0.942	0.960	42.165	-0.063	-0.063	0.000	0.000	0.000	0.000
112	A	145	LEU	0	0.011	0.026	39.497	0.002	0.002	0.000	0.000	0.000	0.000
113	A	146	GLN	0	0.074	0.028	37.508	0.000	0.000	0.000	0.000	0.000	0.000
114	A	147	MET	0	-0.065	-0.022	37.804	0.005	0.005	0.000	0.000	0.000	0.000
115	A	148	TRP	0	0.052	0.033	38.909	0.005	0.005	0.000	0.000	0.000	0.000
116	A	149	LEU	0	0.022	0.000	35.327	0.005	0.005	0.000	0.000	0.000	0.000
117	A	150	TRP	0	0.001	-0.007	33.325	0.004	0.004	0.000	0.000	0.000	0.000
118	A	151	SER	0	0.026	0.009	35.128	0.006	0.006	0.000	0.000	0.000	0.000
119	A	152	GLN	0	-0.030	0.009	35.353	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	153	THR	0	-0.009	-0.019	31.337	0.007	0.007	0.000	0.000	0.000	0.000
121	A	154	PHE	0	-0.059	-0.026	31.367	0.015	0.015	0.000	0.000	0.000	0.000
122	A	155	CYS	0	0.027	-0.006	26.580	0.015	0.015	0.000	0.000	0.000	0.000
123	A	156	PRO	0	0.000	0.007	30.431	0.007	0.007	0.000	0.000	0.000	0.000
124	A	157	VAL	0	-0.011	-0.006	28.628	0.009	0.009	0.000	0.000	0.000	0.000
125	A	158	LEU	0	-0.045	-0.009	31.268	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	159	TYR	0	-0.016	-0.038	30.650	0.012	0.012	0.000	0.000	0.000	0.000
127	A	160	ALA	0	0.073	0.045	33.695	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	161	TRP	0	-0.053	-0.028	33.928	0.007	0.007	0.000	0.000	0.000	0.000
129	A	162	ASN	0	-0.043	-0.026	30.136	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	163	ASP	-1	-0.807	-0.903	34.156	0.090	0.090	0.000	0.000	0.000	0.000
131	A	164	LEU	0	0.021	0.014	29.438	0.004	0.004	0.000	0.000	0.000	0.000
132	A	165	GLY	0	0.029	0.010	31.881	0.000	0.000	0.000	0.000	0.000	0.000
133	A	166	SER	0	-0.040	-0.050	34.402	0.001	0.001	0.000	0.000	0.000	0.000
134	A	167	ARG	1	0.675	0.804	31.354	-0.085	-0.085	0.000	0.000	0.000	0.000
135	A	168	PHE	0	0.012	-0.012	26.607	0.002	0.002	0.000	0.000	0.000	0.000
136	A	169	TRP	0	0.014	0.038	32.438	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	170	PRO	0	0.062	-0.028	33.762	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	171	ARG	1	0.811	0.921	34.259	-0.082	-0.082	0.000	0.000	0.000	0.000
139	A	172	TYR	0	0.013	0.029	35.018	0.005	0.005	0.000	0.000	0.000	0.000
140	A	173	VAL	0	-0.001	0.000	30.229	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	174	LYS	1	0.836	0.936	33.346	-0.111	-0.111	0.000	0.000	0.000	0.000
142	A	175	VAL	0	0.002	-0.007	28.216	0.007	0.007	0.000	0.000	0.000	0.000
143	A	176	GLY	0	0.003	0.004	28.787	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	177	SER	0	0.013	-0.009	28.294	0.020	0.020	0.000	0.000	0.000	0.000
145	A	178	CYS	0	-0.017	0.033	24.867	0.023	0.023	0.000	0.000	0.000	0.000
146	A	179	PHE	0	0.071	0.038	29.325	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	180	SER	0	-0.017	-0.033	29.126	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	181	LYS	1	0.942	0.986	31.183	-0.185	-0.185	0.000	0.000	0.000	0.000
149	A	182	ARG	1	0.917	0.961	33.449	-0.160	-0.160	0.000	0.000	0.000	0.000
150	A	183	SER	0	0.017	-0.008	31.644	0.010	0.010	0.000	0.000	0.000	0.000
151	A	184	CYS	0	0.011	0.018	25.537	0.006	0.006	0.000	0.000	0.000	0.000
152	A	185	SER	0	-0.034	-0.055	30.479	0.002	0.002	0.000	0.000	0.000	0.000
153	A	186	VAL	0	-0.078	0.022	32.583	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	187	PRO	0	0.055	-0.026	32.767	0.002	0.002	0.000	0.000	0.000	0.000
155	A	188	GLU	-1	-0.918	-0.955	33.215	0.165	0.165	0.000	0.000	0.000	0.000
156	A	189	GLY	0	0.004	-0.004	30.513	0.000	0.000	0.000	0.000	0.000	0.000
157	A	190	MET	0	-0.065	-0.010	25.562	0.009	0.009	0.000	0.000	0.000	0.000
158	A	191	VAL	0	0.025	0.024	26.258	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	193	LYS	1	0.845	0.931	21.559	-0.395	-0.395	0.000	0.000	0.000	0.000
160	A	194	PRO	0	0.106	0.020	21.456	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	195	SER	0	-0.055	-0.032	20.743	0.026	0.026	0.000	0.000	0.000	0.000
162	A	196	LYS	1	0.780	0.877	20.859	-0.213	-0.213	0.000	0.000	0.000	0.000
163	A	197	SER	0	0.004	0.009	19.489	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	198	VAL	0	0.027	0.029	22.353	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	199	HIS	0	0.021	-0.007	19.336	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	200	LEU	0	0.036	0.035	24.642	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	201	THR	0	-0.054	-0.027	26.828	0.013	0.013	0.000	0.000	0.000	0.000
168	A	202	VAL	0	0.039	0.011	28.353	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	203	LEU	0	-0.005	0.010	29.387	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	204	ARG	1	0.758	0.850	27.028	-0.101	-0.101	0.000	0.000	0.000	0.000
171	A	205	TRP	0	0.024	0.019	29.936	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	206	ARG	1	0.914	0.949	25.690	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	207	CYS	0	-0.023	0.024	29.884	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	208	GLN	0	-0.006	0.003	28.245	0.000	0.000	0.000	0.000	0.000	0.000
175	A	209	ARG	1	0.882	0.954	29.136	0.008	0.008	0.000	0.000	0.000	0.000
176	A	210	ARG	1	1.075	1.025	31.132	0.001	0.001	0.000	0.000	0.000	0.000
177	A	211	GLY	0	0.046	0.007	31.944	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	212	GLY	0	0.056	0.017	33.095	0.001	0.001	0.000	0.000	0.000	0.000
179	A	213	GLN	0	-0.026	-0.015	34.184	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	214	ARG	1	0.898	0.931	33.829	0.009	0.009	0.000	0.000	0.000	0.000
181	A	216	GLY	0	0.041	0.023	33.084	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	217	TRP	0	0.003	0.020	32.104	0.008	0.008	0.000	0.000	0.000	0.000
183	A	218	ILE	0	-0.044	-0.023	26.032	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	219	PRO	0	0.083	0.025	27.257	0.009	0.009	0.000	0.000	0.000	0.000
185	A	220	ILE	0	-0.073	-0.023	24.481	0.000	0.000	0.000	0.000	0.000	0.000
186	A	221	GLN	0	-0.027	-0.015	20.884	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	222	TYR	0	-0.033	-0.038	22.886	0.020	0.020	0.000	0.000	0.000	0.000
188	A	223	PRO	0	-0.003	0.015	20.960	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	224	ILE	0	0.012	0.000	23.363	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	225	ILE	0	-0.009	-0.015	23.717	0.011	0.011	0.000	0.000	0.000	0.000
191	A	226	SER	0	0.024	-0.004	24.828	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	227	GLU	-1	-0.848	-0.899	24.822	0.193	0.193	0.000	0.000	0.000	0.000
193	A	229	LYS	1	0.929	0.970	22.963	-0.288	-0.288	0.000	0.000	0.000	0.000
194	A	231	SER	0	0.003	-0.010	22.025	0.028	0.028	0.000	0.000	0.000	0.000
195	A	232	CYS	0	0.064	0.049	22.422	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:27:MET)