FMO DATABASE

FMODB ID: LZRM9

Calculation Name: 1IGT-A-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 1IGT

Chain ID: A

ChEMBL ID:

UniProt ID: P01863

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:

Apendix: None

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	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2145426.123565
FMO2-HF: Nuclear repulsion	2062962.801825
FMO2-HF: Total energy	-82463.321739
FMO2-MP2: Total energy	-82703.490297

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:ASP)

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

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.
-52.462	-46.441	2.492	-3.231	-5.282	0.026

Interaction energy analysis for fragmet #1(A:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.883 / q_NPA : -0.952

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	VAL	0	0.027	0.032	3.176	-1.476	0.673	0.068	-0.897	-1.320	0.004
4	A	4	LEU	0	0.012	0.011	4.593	-4.432	-4.391	-0.001	-0.009	-0.030	0.000
5	A	5	THR	0	-0.043	-0.027	8.193	0.217	0.217	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.049	0.001	11.334	-0.332	-0.332	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.063	-0.016	14.543	-0.167	-0.167	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.052	0.027	17.756	-0.271	-0.271	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.065	0.034	17.302	0.241	0.241	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.020	-0.009	19.340	0.066	0.066	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.032	-0.013	22.879	-0.169	-0.169	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.016	-0.029	25.954	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.025	-0.003	29.633	-0.079	-0.079	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.000	-0.009	32.216	-0.067	-0.067	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.003	-0.006	34.392	0.197	0.197	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.027	-0.014	35.768	-0.206	-0.206	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.796	-0.874	33.236	8.719	8.719	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.028	-0.023	30.734	0.109	0.109	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.031	-0.004	26.581	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.011	-0.005	24.535	0.043	0.043	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.001	0.013	18.971	0.179	0.179	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.029	-0.023	18.727	0.115	0.115	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.033	0.001	13.144	0.442	0.442	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.008	0.021	13.147	-0.456	-0.456	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.004	-0.002	9.267	1.578	1.578	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.022	-0.025	6.134	-0.415	-0.415	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.010	-0.007	3.856	-5.277	-4.803	0.002	-0.198	-0.279	0.001
28	A	28	ASN	0	0.000	-0.008	8.619	-0.738	-0.738	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.068	0.032	8.835	1.004	1.004	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.000	-0.013	11.432	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.037	0.012	15.225	-0.904	-0.904	0.000	0.000	0.000	0.000
32	A	32	TRP	0	-0.015	-0.001	12.736	-0.939	-0.939	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.008	0.012	12.341	1.866	1.866	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.028	-0.019	14.570	-1.568	-1.568	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.046	0.015	15.573	1.151	1.151	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.003	-0.023	14.853	-1.347	-1.347	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.020	0.017	19.544	-0.192	-0.192	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.005	-0.005	20.318	0.575	0.575	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.865	0.911	23.110	-10.904	-10.904	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.032	0.011	26.024	0.228	0.228	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.013	0.020	25.898	-0.396	-0.396	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.031	-0.008	26.501	0.284	0.284	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.056	0.030	22.934	0.505	0.505	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.000	-0.010	18.754	-0.497	-0.497	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.881	0.948	21.676	-12.403	-12.403	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.000	0.004	19.674	0.359	0.359	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.034	-0.004	21.355	-0.659	-0.659	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.016	0.006	21.033	-0.585	-0.585	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.042	0.023	18.873	0.962	0.962	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.881	0.932	17.944	-14.241	-14.241	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.012	0.019	18.046	-0.815	-0.815	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.010	-0.015	19.306	-0.132	-0.132	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.025	0.003	22.631	-0.563	-0.563	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.031	0.016	23.616	0.539	0.539	0.000	0.000	0.000	0.000
55	A	55	HIS	0	0.000	0.006	24.105	0.054	0.054	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.019	-0.013	25.982	-0.361	-0.361	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.017	-0.004	29.213	0.130	0.130	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.046	-0.007	26.180	-0.201	-0.201	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.011	0.006	29.557	-0.147	-0.147	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.027	-0.001	30.698	0.267	0.267	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.853	0.926	31.521	-9.544	-9.544	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.007	0.004	25.815	0.208	0.208	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.005	-0.014	26.500	-0.288	-0.288	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.008	0.011	22.600	0.300	0.300	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.010	-0.014	21.664	-0.372	-0.372	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.055	0.027	19.325	0.609	0.609	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.012	-0.011	18.125	-0.456	-0.456	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.006	-0.001	15.490	-0.120	-0.120	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.012	-0.010	12.023	1.093	1.093	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.037	0.038	13.784	0.783	0.783	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.020	-0.015	14.058	-0.701	-0.701	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.029	-0.019	17.830	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.022	0.006	20.310	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.022	-0.017	21.949	-0.128	-0.128	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.005	0.001	24.405	0.054	0.054	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.011	-0.003	28.172	-0.214	-0.214	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.045	-0.026	31.791	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.010	0.017	28.914	-0.064	-0.064	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.027	-0.021	32.645	-0.526	-0.526	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.062	0.023	32.721	0.318	0.318	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.832	-0.908	31.730	9.597	9.597	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.784	-0.877	28.676	10.648	10.648	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.008	0.013	27.419	0.537	0.537	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.006	-0.011	24.365	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.002	0.004	19.154	-0.283	-0.283	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.015	-0.021	19.885	-0.102	-0.102	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.006	-0.017	14.713	0.405	0.405	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.005	0.004	10.923	-0.119	-0.119	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.020	0.002	5.933	-6.216	-6.216	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.002	-0.006	10.088	1.180	1.180	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.096	-0.024	9.341	0.394	0.394	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.015	0.007	6.205	-0.718	-0.718	0.000	0.000	0.000	0.000
93	A	94	TYR	0	-0.001	0.012	6.124	-0.521	-0.521	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.050	0.021	2.521	-5.999	-3.279	2.410	-1.933	-3.196	0.020
95	A	96	LEU	0	-0.034	-0.006	5.157	0.093	0.100	-0.001	-0.003	-0.003	0.000
96	A	97	THR	0	-0.012	-0.014	3.523	-1.625	-0.995	0.014	-0.191	-0.454	0.001
97	A	98	PHE	0	0.037	0.000	6.904	-4.353	-4.353	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.015	-0.003	8.765	1.877	1.877	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.021	-0.002	10.714	-1.484	-1.484	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.011	-0.007	12.356	-0.557	-0.557	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.068	-0.054	15.789	-0.411	-0.411	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.823	0.916	19.289	-11.885	-11.885	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.025	0.002	22.721	-0.178	-0.178	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.781	-0.853	26.093	9.978	9.978	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.030	0.003	29.558	0.008	0.008	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.883	0.943	32.523	-9.253	-9.253	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.830	0.913	34.974	-7.820	-7.820	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.039	0.013	38.313	0.015	0.015	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.824	-0.902	40.789	7.717	7.717	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.025	-0.004	41.341	-0.130	-0.130	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.035	0.017	42.123	0.151	0.151	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.002	0.011	41.572	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	114	THR	0	0.005	0.006	43.455	-0.219	-0.219	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.002	-0.004	45.009	0.079	0.079	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.069	-0.041	45.831	-0.257	-0.257	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.022	-0.004	46.105	0.186	0.186	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.001	-0.003	46.104	-0.138	-0.138	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.021	0.008	47.850	0.136	0.136	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.009	0.016	47.996	0.056	0.056	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.015	-0.018	48.713	-0.094	-0.094	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.057	0.018	50.623	0.046	0.046	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.818	-0.878	50.148	6.292	6.292	0.000	0.000	0.000	0.000
123	A	124	GLN	0	0.006	0.009	44.020	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.018	0.002	48.948	0.027	0.027	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.063	-0.040	51.610	-0.075	-0.075	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.067	-0.040	48.161	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	128	GLY	0	-0.002	0.012	48.816	0.100	0.100	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.050	-0.023	46.309	0.082	0.082	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.009	-0.012	46.252	-0.136	-0.136	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.023	-0.017	42.627	0.121	0.121	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.012	0.010	44.536	-0.114	-0.114	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.020	0.006	41.779	0.203	0.203	0.000	0.000	0.000	0.000
133	A	134	CYS	0	-0.084	-0.036	42.477	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	135	PHE	0	0.003	0.017	40.870	0.223	0.223	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.012	-0.012	39.798	-0.235	-0.235	0.000	0.000	0.000	0.000
136	A	137	ASN	0	0.010	-0.011	39.992	0.362	0.362	0.000	0.000	0.000	0.000
137	A	138	ASN	0	0.002	-0.012	40.275	0.016	0.016	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.014	0.016	35.973	-0.160	-0.160	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.016	-0.014	33.165	0.197	0.197	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.010	-0.003	34.951	-0.256	-0.256	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.913	0.975	28.252	-10.711	-10.711	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.916	-0.958	32.359	9.545	9.545	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.024	0.001	34.659	-0.329	-0.329	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.023	-0.008	35.712	0.279	0.279	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.011	0.006	37.887	-0.272	-0.272	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.845	0.909	39.439	-7.084	-7.084	0.000	0.000	0.000	0.000
147	A	148	TRP	0	0.032	0.013	41.089	-0.234	-0.234	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.773	0.865	44.243	-6.508	-6.508	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.013	0.020	46.768	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.731	-0.844	50.232	5.829	5.829	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.052	0.028	53.195	0.037	0.037	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.072	-0.066	50.496	0.055	0.055	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.863	-0.928	49.236	6.392	6.392	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.921	0.971	39.844	-7.692	-7.692	0.000	0.000	0.000	0.000
155	A	156	GLN	0	0.079	0.053	42.398	0.097	0.097	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.074	-0.065	37.987	-0.027	-0.027	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.017	0.027	38.047	0.244	0.244	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.039	-0.034	37.753	-0.206	-0.206	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.012	0.024	32.620	0.284	0.284	0.000	0.000	0.000	0.000
160	A	161	ASN	0	0.012	0.006	33.700	-0.460	-0.460	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.005	0.004	31.977	0.417	0.417	0.000	0.000	0.000	0.000
162	A	163	TRP	0	0.038	0.003	31.024	-0.281	-0.281	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.016	-0.013	31.352	0.150	0.150	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.781	-0.896	28.112	11.420	11.420	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.068	-0.028	30.511	-0.118	-0.118	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.806	-0.903	32.694	8.546	8.546	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.083	-0.049	35.135	-0.061	-0.061	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.844	0.912	35.950	-7.384	-7.384	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.819	-0.898	39.632	7.327	7.327	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.009	0.002	36.289	-0.035	-0.035	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.041	-0.004	36.582	0.046	0.046	0.000	0.000	0.000	0.000
172	A	173	TYR	0	-0.041	-0.046	30.263	0.293	0.293	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.033	0.021	35.671	-0.412	-0.412	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.043	-0.008	35.275	0.255	0.255	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.003	0.012	36.407	-0.379	-0.379	0.000	0.000	0.000	0.000
176	A	177	SER	0	0.004	-0.009	36.746	0.203	0.203	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.019	-0.026	38.717	-0.202	-0.202	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.023	0.042	39.523	0.203	0.203	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.002	-0.001	39.687	-0.150	-0.150	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.031	-0.005	42.592	0.076	0.076	0.000	0.000	0.000	0.000
181	A	182	THR	0	0.042	0.016	45.292	0.030	0.030	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.863	0.913	47.571	-5.918	-5.918	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.830	-0.913	50.864	6.038	6.038	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.826	-0.885	47.902	6.373	6.373	0.000	0.000	0.000	0.000
185	A	186	TYR	0	0.016	-0.007	49.642	-0.049	-0.049	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.860	-0.935	51.242	5.725	5.725	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.792	0.880	51.063	-6.312	-6.312	0.000	0.000	0.000	0.000
188	A	189	HIS	1	0.803	0.920	50.690	-6.303	-6.303	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.005	-0.014	54.927	-0.035	-0.035	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.011	-0.011	54.334	0.042	0.042	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.014	-0.016	48.861	0.175	0.175	0.000	0.000	0.000	0.000
192	A	193	THR	0	0.010	0.009	48.960	-0.090	-0.090	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.785	-0.873	45.095	6.665	6.665	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.017	0.004	42.385	0.210	0.210	0.000	0.000	0.000	0.000
195	A	197	THR	0	-0.073	-0.047	41.020	-0.161	-0.161	0.000	0.000	0.000	0.000
196	A	198	HIS	0	0.082	0.029	38.360	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	LYS	1	0.882	0.928	39.209	-7.778	-7.778	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.026	-0.035	41.697	-0.174	-0.174	0.000	0.000	0.000	0.000
199	A	201	SER	0	-0.047	-0.034	44.645	-0.233	-0.233	0.000	0.000	0.000	0.000
200	A	202	THR	0	0.005	0.005	45.895	0.110	0.110	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.014	0.009	47.948	-0.043	-0.043	0.000	0.000	0.000	0.000
202	A	204	PRO	0	0.000	-0.009	46.443	0.066	0.066	0.000	0.000	0.000	0.000
203	A	205	ILE	0	0.013	0.035	45.315	-0.145	-0.145	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.009	-0.012	46.703	0.150	0.150	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.913	0.964	48.552	-6.372	-6.372	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.003	-0.021	49.757	0.071	0.071	0.000	0.000	0.000	0.000
207	A	209	PHE	0	0.005	0.007	49.785	-0.054	-0.054	0.000	0.000	0.000	0.000
208	A	210	ASN	0	0.034	0.023	54.278	0.143	0.143	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.879	0.944	54.420	-5.752	-5.752	0.000	0.000	0.000	0.000
210	A	212	ASN	0	-0.069	-0.044	56.871	0.013	0.013	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.917	-0.939	59.581	4.992	4.992	0.000	0.000	0.000	0.000
212	A	214	CYS	0	-0.029	-0.007	54.966	0.031	0.031	0.000	0.000	0.000	0.000

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