FMO DATABASE

FMODB ID: R5VL8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1972370.138682
FMO2-HF: Nuclear repulsion	1890707.055975
FMO2-HF: Total energy	-81663.082707
FMO2-MP2: Total energy	-81894.097159

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.
-7.062	-3.479	2.979	-2.995	-3.568	-0.016

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 : 0.009 / 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	29	HIS	0	0.019	0.015	3.046	-2.051	0.003	0.000	-0.980	-1.075	0.001
4	A	30	TYR	0	0.029	0.020	3.483	-2.173	-1.577	0.011	-0.306	-0.300	-0.002
5	A	31	LEU	0	0.022	0.006	5.955	0.063	0.063	0.000	0.000	0.000	0.000
6	A	32	HIS	0	-0.011	0.003	2.394	-3.290	-2.357	2.968	-1.709	-2.193	-0.015
7	A	33	ILE	0	-0.021	-0.020	6.608	0.235	0.235	0.000	0.000	0.000	0.000
8	A	34	ARG	1	0.931	0.957	8.996	0.119	0.119	0.000	0.000	0.000	0.000
9	A	35	PRO	0	0.015	0.023	8.540	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	36	ALA	0	0.015	0.006	6.378	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	37	PRO	0	0.000	0.001	8.516	-0.119	-0.119	0.000	0.000	0.000	0.000
12	A	38	SER	0	-0.007	-0.019	10.104	0.254	0.254	0.000	0.000	0.000	0.000
13	A	39	ASP	-1	-0.909	-0.944	12.381	0.865	0.865	0.000	0.000	0.000	0.000
14	A	40	ASN	0	-0.073	-0.037	13.524	-0.124	-0.124	0.000	0.000	0.000	0.000
15	A	41	LEU	0	0.018	0.025	16.480	-0.063	-0.063	0.000	0.000	0.000	0.000
16	A	42	PRO	0	-0.021	-0.030	20.294	0.010	0.010	0.000	0.000	0.000	0.000
17	A	43	LEU	0	-0.003	0.001	18.208	0.028	0.028	0.000	0.000	0.000	0.000
18	A	44	VAL	0	-0.020	-0.005	22.093	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	45	ASP	-1	-0.778	-0.854	23.273	0.240	0.240	0.000	0.000	0.000	0.000
20	A	46	LEU	0	-0.013	-0.017	22.426	0.001	0.001	0.000	0.000	0.000	0.000
21	A	47	ILE	0	0.016	0.013	24.888	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	48	GLU	-1	-0.800	-0.859	26.974	0.117	0.117	0.000	0.000	0.000	0.000
23	A	49	HIS	0	0.029	0.015	29.111	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	50	PRO	0	0.035	0.009	30.837	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	51	ASP	-1	-0.856	-0.930	34.097	0.047	0.047	0.000	0.000	0.000	0.000
26	A	52	PRO	0	0.067	0.024	35.473	0.002	0.002	0.000	0.000	0.000	0.000
27	A	53	ILE	0	-0.060	-0.004	34.756	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	54	PHE	0	-0.045	-0.038	31.159	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	55	ASP	-1	-0.780	-0.828	33.658	0.087	0.087	0.000	0.000	0.000	0.000
30	A	56	PRO	0	0.014	0.034	35.009	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	57	LYS	1	0.794	0.857	37.600	-0.055	-0.055	0.000	0.000	0.000	0.000
32	A	58	GLU	-1	-0.892	-0.952	41.439	0.045	0.045	0.000	0.000	0.000	0.000
33	A	59	LYS	1	0.948	0.974	41.829	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	60	ASP	-1	-0.913	-0.966	38.682	0.050	0.050	0.000	0.000	0.000	0.000
35	A	61	LEU	0	0.020	0.023	38.921	0.005	0.005	0.000	0.000	0.000	0.000
36	A	62	ASN	0	-0.004	0.000	41.163	0.002	0.002	0.000	0.000	0.000	0.000
37	A	63	GLU	-1	-0.744	-0.862	41.640	0.076	0.076	0.000	0.000	0.000	0.000
38	A	64	THR	0	0.011	0.008	41.804	0.003	0.003	0.000	0.000	0.000	0.000
39	A	65	LEU	0	0.025	0.024	41.272	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	66	LEU	0	0.010	0.027	36.993	0.001	0.001	0.000	0.000	0.000	0.000
41	A	67	ARG	1	0.883	0.920	37.452	-0.072	-0.072	0.000	0.000	0.000	0.000
42	A	68	SER	0	-0.082	-0.045	38.819	0.001	0.001	0.000	0.000	0.000	0.000
43	A	69	LEU	0	-0.035	-0.014	34.239	0.000	0.000	0.000	0.000	0.000	0.000
44	A	70	LEU	0	-0.029	-0.010	31.388	0.002	0.002	0.000	0.000	0.000	0.000
45	A	71	GLY	0	0.049	0.022	34.104	0.005	0.005	0.000	0.000	0.000	0.000
46	A	72	GLY	0	-0.037	-0.035	35.588	0.004	0.004	0.000	0.000	0.000	0.000
47	A	73	HIS	0	0.008	0.019	28.527	0.014	0.014	0.000	0.000	0.000	0.000
48	A	74	TYR	0	-0.037	-0.024	32.776	0.010	0.010	0.000	0.000	0.000	0.000
49	A	75	ASP	-1	-0.775	-0.902	33.117	0.134	0.134	0.000	0.000	0.000	0.000
50	A	76	PRO	0	-0.009	-0.019	35.242	0.004	0.004	0.000	0.000	0.000	0.000
51	A	77	GLY	0	-0.005	0.015	36.942	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	78	PHE	0	-0.052	-0.052	31.072	0.008	0.008	0.000	0.000	0.000	0.000
53	A	79	MET	0	-0.029	0.027	30.986	0.005	0.005	0.000	0.000	0.000	0.000
54	A	80	ALA	0	0.013	0.011	35.331	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	81	THR	0	-0.036	-0.045	37.717	0.005	0.005	0.000	0.000	0.000	0.000
56	A	82	SER	0	-0.011	-0.010	40.243	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	83	PRO	0	-0.010	0.005	38.737	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	84	PRO	0	-0.006	0.005	40.297	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	85	GLU	-1	-0.877	-0.940	38.299	0.136	0.136	0.000	0.000	0.000	0.000
60	A	86	ASP	-1	-0.797	-0.877	42.197	0.088	0.088	0.000	0.000	0.000	0.000
61	A	87	ARG	1	0.806	0.896	45.233	-0.083	-0.083	0.000	0.000	0.000	0.000
62	A	88	PRO	0	0.004	-0.001	48.940	0.001	0.001	0.000	0.000	0.000	0.000
63	A	96	GLY	0	0.018	0.002	45.414	0.001	0.001	0.000	0.000	0.000	0.000
64	A	97	GLY	0	0.054	0.025	42.922	0.002	0.002	0.000	0.000	0.000	0.000
65	A	98	ALA	0	-0.039	-0.028	39.841	0.007	0.007	0.000	0.000	0.000	0.000
66	A	99	GLU	-1	-0.912	-0.957	40.426	0.111	0.111	0.000	0.000	0.000	0.000
67	A	100	ASP	-1	-0.840	-0.917	42.998	0.108	0.108	0.000	0.000	0.000	0.000
68	A	101	LEU	0	-0.040	-0.028	36.598	0.005	0.005	0.000	0.000	0.000	0.000
69	A	102	ALA	0	-0.015	-0.006	38.720	0.007	0.007	0.000	0.000	0.000	0.000
70	A	103	GLU	-1	-0.922	-0.961	39.989	0.105	0.105	0.000	0.000	0.000	0.000
71	A	104	LEU	0	0.015	0.011	38.472	0.001	0.001	0.000	0.000	0.000	0.000
72	A	105	ASP	-1	-0.776	-0.898	35.305	0.179	0.179	0.000	0.000	0.000	0.000
73	A	106	GLN	0	0.024	0.015	37.768	0.008	0.008	0.000	0.000	0.000	0.000
74	A	107	LEU	0	-0.009	-0.003	40.486	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	108	LEU	0	-0.004	0.000	36.379	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	109	ARG	1	0.756	0.870	34.734	-0.159	-0.159	0.000	0.000	0.000	0.000
77	A	110	GLN	0	-0.069	-0.022	38.000	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	111	ARG	1	0.801	0.889	39.927	-0.115	-0.115	0.000	0.000	0.000	0.000
79	A	112	PRO	0	0.025	0.042	35.309	0.002	0.002	0.000	0.000	0.000	0.000
80	A	113	SER	0	0.023	0.008	33.125	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	114	GLY	0	0.014	0.007	32.430	0.010	0.010	0.000	0.000	0.000	0.000
82	A	115	ALA	0	-0.015	-0.021	32.557	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	116	MET	0	-0.046	-0.010	32.658	0.007	0.007	0.000	0.000	0.000	0.000
84	A	117	PRO	0	0.048	0.034	29.162	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	118	SER	0	0.039	0.021	27.942	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	119	GLU	-1	-0.876	-0.950	26.310	0.215	0.215	0.000	0.000	0.000	0.000
87	A	120	ILE	0	-0.001	-0.003	30.154	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	121	LYS	1	0.936	0.959	33.376	-0.136	-0.136	0.000	0.000	0.000	0.000
89	A	122	GLY	0	0.028	0.007	33.460	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	123	LEU	0	-0.014	0.011	33.634	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	124	GLU	-1	-0.787	-0.862	36.602	0.088	0.088	0.000	0.000	0.000	0.000
92	A	125	PHE	0	-0.003	0.006	38.369	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	126	SER	0	-0.078	-0.049	40.396	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	127	GLU	-1	-0.813	-0.900	39.122	0.094	0.094	0.000	0.000	0.000	0.000
95	A	128	GLY	0	0.073	0.016	42.512	0.003	0.003	0.000	0.000	0.000	0.000
96	A	129	LEU	0	-0.139	-0.060	43.912	0.000	0.000	0.000	0.000	0.000	0.000
97	A	130	ALA	0	0.033	0.004	44.244	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	131	GLN	0	0.020	0.006	38.951	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	132	GLY	0	0.059	0.033	42.152	0.000	0.000	0.000	0.000	0.000	0.000
100	A	133	LYS	1	0.911	0.944	44.692	-0.063	-0.063	0.000	0.000	0.000	0.000
101	A	134	LYS	1	1.023	1.018	46.647	-0.053	-0.053	0.000	0.000	0.000	0.000
102	A	135	GLN	0	0.027	-0.016	46.387	0.002	0.002	0.000	0.000	0.000	0.000
103	A	136	ARG	1	0.871	0.983	44.476	-0.086	-0.086	0.000	0.000	0.000	0.000
104	A	137	LEU	0	0.030	0.017	43.718	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	138	SER	0	-0.008	-0.005	46.817	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	139	LYS	1	1.035	1.024	45.732	-0.076	-0.076	0.000	0.000	0.000	0.000
107	A	140	LYS	1	0.904	0.935	46.420	-0.066	-0.066	0.000	0.000	0.000	0.000
108	A	141	LEU	0	-0.001	0.002	45.789	0.002	0.002	0.000	0.000	0.000	0.000
109	A	142	ARG	1	0.762	0.861	37.951	-0.102	-0.102	0.000	0.000	0.000	0.000
110	A	143	ARG	1	0.996	0.978	41.777	-0.098	-0.098	0.000	0.000	0.000	0.000
111	A	144	LYS	1	0.951	0.967	42.376	-0.078	-0.078	0.000	0.000	0.000	0.000
112	A	145	LEU	0	0.036	0.026	39.896	0.003	0.003	0.000	0.000	0.000	0.000
113	A	146	GLN	0	0.028	0.009	37.223	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	147	MET	0	-0.006	0.020	38.111	0.006	0.006	0.000	0.000	0.000	0.000
115	A	148	TRP	0	0.025	0.024	39.182	0.007	0.007	0.000	0.000	0.000	0.000
116	A	149	LEU	0	0.057	0.017	35.617	0.005	0.005	0.000	0.000	0.000	0.000
117	A	150	TRP	0	0.002	0.007	33.402	0.004	0.004	0.000	0.000	0.000	0.000
118	A	151	SER	0	0.006	-0.018	35.258	0.008	0.008	0.000	0.000	0.000	0.000
119	A	152	GLN	0	-0.042	0.009	35.231	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	153	THR	0	-0.020	-0.034	31.230	0.009	0.009	0.000	0.000	0.000	0.000
121	A	154	PHE	0	-0.019	-0.013	30.842	0.019	0.019	0.000	0.000	0.000	0.000
122	A	155	CYS	0	-0.029	-0.024	26.566	0.017	0.017	0.000	0.000	0.000	0.000
123	A	156	PRO	0	0.006	0.020	30.310	0.009	0.009	0.000	0.000	0.000	0.000
124	A	157	VAL	0	-0.033	-0.011	28.297	0.009	0.009	0.000	0.000	0.000	0.000
125	A	158	LEU	0	-0.005	0.006	30.920	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	159	TYR	0	-0.014	-0.030	30.178	0.017	0.017	0.000	0.000	0.000	0.000
127	A	160	ALA	0	0.028	0.035	33.386	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	161	TRP	0	-0.049	-0.035	33.742	0.011	0.011	0.000	0.000	0.000	0.000
129	A	162	ASN	0	-0.021	-0.010	29.406	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	163	ASP	-1	-0.804	-0.901	33.470	0.108	0.108	0.000	0.000	0.000	0.000
131	A	164	LEU	0	-0.011	0.001	28.946	0.005	0.005	0.000	0.000	0.000	0.000
132	A	165	GLY	0	0.025	0.014	31.434	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	166	SER	0	-0.067	-0.077	34.087	0.002	0.002	0.000	0.000	0.000	0.000
134	A	167	ARG	1	0.722	0.823	31.316	-0.096	-0.096	0.000	0.000	0.000	0.000
135	A	168	PHE	0	0.027	0.007	26.156	0.004	0.004	0.000	0.000	0.000	0.000
136	A	169	TRP	0	0.026	0.016	32.059	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	170	PRO	0	0.027	-0.005	33.221	0.002	0.002	0.000	0.000	0.000	0.000
138	A	171	ARG	1	0.808	0.909	33.985	-0.099	-0.099	0.000	0.000	0.000	0.000
139	A	172	TYR	0	0.016	0.015	34.674	0.003	0.003	0.000	0.000	0.000	0.000
140	A	173	VAL	0	0.017	0.005	29.809	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	174	LYS	1	0.826	0.941	32.961	-0.151	-0.151	0.000	0.000	0.000	0.000
142	A	175	VAL	0	0.009	-0.003	27.570	0.013	0.013	0.000	0.000	0.000	0.000
143	A	176	GLY	0	0.030	0.010	28.571	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	177	SER	0	0.001	-0.023	27.867	0.026	0.026	0.000	0.000	0.000	0.000
145	A	178	CYS	0	-0.006	0.017	24.727	0.024	0.024	0.000	0.000	0.000	0.000
146	A	179	PHE	0	0.092	0.045	29.096	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	180	SER	0	-0.036	-0.016	28.491	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	181	LYS	1	0.866	0.921	30.485	-0.217	-0.217	0.000	0.000	0.000	0.000
149	A	182	ARG	1	0.897	0.957	33.269	-0.189	-0.189	0.000	0.000	0.000	0.000
150	A	183	SER	0	0.015	0.009	31.659	0.014	0.014	0.000	0.000	0.000	0.000
151	A	184	CYS	0	-0.021	0.000	25.604	0.008	0.008	0.000	0.000	0.000	0.000
152	A	185	SER	0	-0.010	-0.024	30.300	0.004	0.004	0.000	0.000	0.000	0.000
153	A	186	VAL	0	-0.021	-0.001	32.348	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	187	PRO	0	0.016	0.001	33.180	0.001	0.001	0.000	0.000	0.000	0.000
155	A	188	GLU	-1	-0.906	-0.946	33.336	0.183	0.183	0.000	0.000	0.000	0.000
156	A	189	GLY	0	0.023	0.008	30.613	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	190	MET	0	-0.092	-0.024	25.395	0.014	0.014	0.000	0.000	0.000	0.000
158	A	191	VAL	0	0.059	0.018	26.369	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	193	LYS	1	0.896	0.946	21.770	-0.432	-0.432	0.000	0.000	0.000	0.000
160	A	194	PRO	0	0.081	0.016	21.152	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	195	SER	0	-0.069	-0.036	20.782	0.029	0.029	0.000	0.000	0.000	0.000
162	A	196	LYS	1	0.778	0.876	20.543	-0.302	-0.302	0.000	0.000	0.000	0.000
163	A	197	SER	0	0.042	0.030	19.052	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	198	VAL	0	-0.010	-0.002	22.018	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	199	HIS	0	0.025	0.011	18.795	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	200	LEU	0	0.026	0.030	24.044	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	201	THR	0	-0.024	-0.026	26.870	0.014	0.014	0.000	0.000	0.000	0.000
168	A	202	VAL	0	0.012	0.007	27.953	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	203	LEU	0	-0.008	0.005	28.762	0.001	0.001	0.000	0.000	0.000	0.000
170	A	204	ARG	1	0.771	0.851	26.654	-0.123	-0.123	0.000	0.000	0.000	0.000
171	A	205	TRP	0	0.012	0.014	29.587	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	206	ARG	1	0.916	0.948	25.147	-0.054	-0.054	0.000	0.000	0.000	0.000
173	A	207	CYS	0	-0.023	0.023	29.653	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	208	GLN	0	0.042	0.021	28.028	0.003	0.003	0.000	0.000	0.000	0.000
175	A	209	ARG	1	0.810	0.905	28.374	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	210	ARG	1	1.054	1.011	30.957	0.005	0.005	0.000	0.000	0.000	0.000
177	A	211	GLY	0	0.059	0.022	31.778	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	212	GLY	0	0.075	0.052	33.203	0.001	0.001	0.000	0.000	0.000	0.000
179	A	213	GLN	0	-0.034	-0.033	34.065	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	214	ARG	1	0.921	0.942	33.550	0.000	0.000	0.000	0.000	0.000	0.000
181	A	216	GLY	0	0.052	0.030	32.786	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	217	TRP	0	-0.009	0.003	32.059	0.009	0.009	0.000	0.000	0.000	0.000
183	A	218	ILE	0	-0.031	-0.015	25.954	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	219	PRO	0	0.040	0.016	27.444	0.009	0.009	0.000	0.000	0.000	0.000
185	A	220	ILE	0	-0.069	-0.019	23.988	0.001	0.001	0.000	0.000	0.000	0.000
186	A	221	GLN	0	-0.013	-0.019	20.535	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	222	TYR	0	-0.026	-0.039	22.805	0.023	0.023	0.000	0.000	0.000	0.000
188	A	223	PRO	0	-0.016	0.002	20.305	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	224	ILE	0	0.022	0.008	22.872	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	225	ILE	0	-0.023	-0.021	23.462	0.024	0.024	0.000	0.000	0.000	0.000
191	A	226	SER	0	-0.009	-0.006	24.488	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	227	GLU	-1	-0.814	-0.892	24.545	0.283	0.283	0.000	0.000	0.000	0.000
193	A	229	LYS	1	0.947	0.979	23.305	-0.366	-0.366	0.000	0.000	0.000	0.000
194	A	231	SER	0	0.003	-0.012	22.017	0.028	0.028	0.000	0.000	0.000	0.000
195	A	232	CYS	0	0.054	0.046	22.391	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:MET)