FMO DATABASE

FMODB ID: LZG29

Calculation Name: 3S97-A-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 3S97

Chain ID: A

ChEMBL ID:

UniProt ID: Q12860

Base Structure: X-ray

Registration Date: 2023-06-22

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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3809585.415545
FMO2-HF: Nuclear repulsion	3702691.436403
FMO2-HF: Total energy	-106893.979142
FMO2-MP2: Total energy	-107203.5753

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:36:ILE)

Summations of interaction energy for fragment #1(A:36:ILE)

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.
-24.68	-18.513	6.314	-4.85	-7.628	0.015

Interaction energy analysis for fragmet #1(A:36:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.005

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	38	TRP	0	-0.023	-0.010	2.399	-5.044	0.640	1.779	-2.805	-4.657	-0.005
4	A	39	SER	0	0.002	-0.004	5.460	0.931	0.931	0.000	0.000	0.000	0.000
5	A	40	TYR	0	0.112	0.054	7.690	-0.182	-0.182	0.000	0.000	0.000	0.000
6	A	41	THR	0	0.014	-0.007	10.601	-0.254	-0.254	0.000	0.000	0.000	0.000
7	A	42	GLY	0	0.079	0.048	12.190	0.041	0.041	0.000	0.000	0.000	0.000
8	A	43	ALA	0	0.014	-0.009	10.846	-0.064	-0.064	0.000	0.000	0.000	0.000
9	A	44	LEU	0	-0.050	-0.028	6.865	0.236	0.236	0.000	0.000	0.000	0.000
10	A	45	ASN	0	0.022	0.019	9.417	0.253	0.253	0.000	0.000	0.000	0.000
11	A	46	GLN	0	0.145	0.046	10.927	-0.092	-0.092	0.000	0.000	0.000	0.000
12	A	47	LYS	1	0.910	0.972	11.861	-0.584	-0.584	0.000	0.000	0.000	0.000
13	A	48	ASN	0	-0.043	-0.022	12.262	-0.190	-0.190	0.000	0.000	0.000	0.000
14	A	49	TRP	0	0.005	0.030	8.691	-0.082	-0.082	0.000	0.000	0.000	0.000
15	A	50	GLY	0	0.055	0.028	10.265	-0.057	-0.057	0.000	0.000	0.000	0.000
16	A	51	LYS	1	0.894	0.939	12.601	-0.507	-0.507	0.000	0.000	0.000	0.000
17	A	52	LYS	1	0.902	0.952	8.288	-0.625	-0.625	0.000	0.000	0.000	0.000
18	A	53	TYR	0	0.024	0.006	4.195	-0.518	-0.250	0.000	-0.036	-0.233	0.000
19	A	54	PRO	0	0.081	0.046	9.663	0.050	0.050	0.000	0.000	0.000	0.000
20	A	55	THR	0	0.005	0.001	11.184	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	56	CYS	0	-0.109	-0.041	6.357	0.058	0.058	0.000	0.000	0.000	0.000
22	A	57	ASN	0	-0.034	-0.035	12.144	0.029	0.029	0.000	0.000	0.000	0.000
23	A	58	SER	0	-0.062	-0.029	15.402	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	59	PRO	0	0.030	0.000	17.403	0.023	0.023	0.000	0.000	0.000	0.000
25	A	60	LYS	1	0.866	0.936	17.982	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	61	GLN	0	0.069	0.050	12.957	0.084	0.084	0.000	0.000	0.000	0.000
27	A	62	SER	0	0.025	0.042	15.035	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	63	PRO	0	0.044	0.020	14.789	0.060	0.060	0.000	0.000	0.000	0.000
29	A	64	ILE	0	-0.055	-0.031	17.423	0.012	0.012	0.000	0.000	0.000	0.000
30	A	65	ASN	0	0.050	0.038	21.140	0.001	0.001	0.000	0.000	0.000	0.000
31	A	66	ILE	0	-0.104	-0.062	23.388	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	67	ASP	-1	-0.775	-0.869	26.765	0.130	0.130	0.000	0.000	0.000	0.000
33	A	68	GLU	-1	-0.887	-0.978	30.483	0.054	0.054	0.000	0.000	0.000	0.000
34	A	69	ASP	-1	-0.886	-0.929	32.560	0.077	0.077	0.000	0.000	0.000	0.000
35	A	70	LEU	0	-0.075	-0.029	31.189	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	71	THR	0	-0.168	-0.092	29.498	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	72	GLN	0	-0.040	-0.026	31.661	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	73	VAL	0	0.011	-0.009	32.892	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	74	ASN	0	0.003	0.004	31.605	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	75	VAL	0	0.029	-0.005	34.238	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	76	ASN	0	-0.033	-0.009	35.790	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	77	LEU	0	-0.088	-0.022	29.427	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	78	LYS	1	0.922	0.970	30.680	0.014	0.014	0.000	0.000	0.000	0.000
44	A	79	LYS	1	0.942	0.974	30.695	0.009	0.009	0.000	0.000	0.000	0.000
45	A	80	LEU	0	0.003	0.018	26.367	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	81	LYS	1	0.950	0.976	28.280	0.053	0.053	0.000	0.000	0.000	0.000
47	A	82	PHE	0	0.048	0.023	24.403	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	83	GLN	0	-0.043	-0.026	26.904	0.003	0.003	0.000	0.000	0.000	0.000
49	A	84	GLY	0	0.048	0.017	26.424	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	85	TRP	0	-0.004	-0.028	21.235	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	86	ASP	-1	-0.838	-0.915	26.590	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	87	LYS	1	0.871	0.945	28.382	0.073	0.073	0.000	0.000	0.000	0.000
53	A	88	THR	0	0.044	0.017	27.668	0.000	0.000	0.000	0.000	0.000	0.000
54	A	89	SER	0	0.000	0.031	23.484	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	90	LEU	0	-0.009	-0.018	23.667	0.007	0.007	0.000	0.000	0.000	0.000
56	A	91	GLU	-1	-0.888	-0.953	23.917	-0.141	-0.141	0.000	0.000	0.000	0.000
57	A	92	ASN	0	-0.056	-0.013	21.343	0.009	0.009	0.000	0.000	0.000	0.000
58	A	93	THR	0	-0.007	-0.008	18.743	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	94	PHE	0	-0.007	0.005	15.879	0.021	0.021	0.000	0.000	0.000	0.000
60	A	95	ILE	0	0.030	0.018	14.517	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	96	HIS	0	-0.017	-0.020	8.656	-0.225	-0.225	0.000	0.000	0.000	0.000
62	A	97	ASN	0	0.008	0.024	9.443	0.033	0.033	0.000	0.000	0.000	0.000
63	A	98	THR	0	0.023	0.000	5.149	0.142	0.142	0.000	0.000	0.000	0.000
64	A	99	GLY	0	0.004	-0.001	4.757	-0.394	-0.329	-0.001	-0.002	-0.061	0.000
65	A	100	LYS	1	0.814	0.925	2.275	-17.659	-17.945	4.536	-1.940	-2.309	0.020
66	A	101	THR	0	0.026	-0.007	6.356	-0.119	-0.119	0.000	0.000	0.000	0.000
67	A	102	VAL	0	0.010	0.021	9.116	-0.134	-0.134	0.000	0.000	0.000	0.000
68	A	103	GLU	-1	-0.961	-0.990	7.877	-1.062	-1.062	0.000	0.000	0.000	0.000
69	A	104	ILE	0	0.019	0.012	11.501	-0.044	-0.044	0.000	0.000	0.000	0.000
70	A	105	ASN	0	-0.031	-0.014	11.426	-0.092	-0.092	0.000	0.000	0.000	0.000
71	A	106	LEU	0	-0.016	-0.006	14.342	0.028	0.028	0.000	0.000	0.000	0.000
72	A	107	THR	0	-0.002	-0.004	17.358	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	108	ASN	0	-0.015	-0.009	20.094	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	109	ASP	-1	-0.954	-0.978	21.590	-0.171	-0.171	0.000	0.000	0.000	0.000
75	A	110	TYR	0	0.017	0.020	20.407	0.022	0.022	0.000	0.000	0.000	0.000
76	A	111	ARG	1	0.946	0.960	21.993	0.116	0.116	0.000	0.000	0.000	0.000
77	A	112	VAL	0	-0.013	0.005	21.471	0.011	0.011	0.000	0.000	0.000	0.000
78	A	113	SER	0	-0.019	0.010	24.053	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	114	GLY	0	0.082	0.029	26.435	0.005	0.005	0.000	0.000	0.000	0.000
80	A	115	GLY	0	0.017	-0.001	26.541	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	116	VAL	0	-0.004	-0.003	25.573	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	117	SER	0	-0.020	-0.006	26.555	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	118	GLU	-1	-0.907	-0.967	28.137	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	119	MET	0	-0.047	-0.024	23.629	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	120	VAL	0	0.005	-0.004	24.568	0.003	0.003	0.000	0.000	0.000	0.000
86	A	121	PHE	0	-0.041	-0.006	18.975	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	122	LYS	1	0.973	0.978	18.780	0.237	0.237	0.000	0.000	0.000	0.000
88	A	123	ALA	0	0.007	-0.003	17.603	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	124	SER	0	-0.059	-0.045	13.653	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	125	LYS	1	0.912	0.958	9.236	0.669	0.669	0.000	0.000	0.000	0.000
91	A	126	ILE	0	0.034	0.037	13.235	0.056	0.056	0.000	0.000	0.000	0.000
92	A	127	THR	0	-0.029	0.005	9.483	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	128	PHE	0	0.074	0.021	12.264	0.014	0.014	0.000	0.000	0.000	0.000
94	A	129	HIS	1	0.807	0.911	10.044	-0.413	-0.413	0.000	0.000	0.000	0.000
95	A	130	TRP	0	0.101	0.046	12.294	-0.063	-0.063	0.000	0.000	0.000	0.000
96	A	131	GLY	0	0.071	0.035	15.885	0.082	0.082	0.000	0.000	0.000	0.000
97	A	132	LYS	1	0.909	0.945	17.708	-0.307	-0.307	0.000	0.000	0.000	0.000
98	A	133	CYS	0	-0.101	-0.027	16.018	0.040	0.040	0.000	0.000	0.000	0.000
99	A	134	ASN	0	0.059	0.023	21.990	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	135	MET	0	0.019	0.003	25.282	0.010	0.010	0.000	0.000	0.000	0.000
101	A	136	SER	0	-0.004	-0.004	27.382	0.003	0.003	0.000	0.000	0.000	0.000
102	A	137	SER	0	-0.092	-0.031	22.215	0.013	0.013	0.000	0.000	0.000	0.000
103	A	138	ASP	-1	-0.875	-0.922	21.453	0.328	0.328	0.000	0.000	0.000	0.000
104	A	139	GLY	0	0.035	-0.020	18.205	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	140	SER	0	-0.046	0.000	16.998	0.046	0.046	0.000	0.000	0.000	0.000
106	A	141	GLU	-1	-0.770	-0.862	12.735	0.606	0.606	0.000	0.000	0.000	0.000
107	A	142	HIS	0	-0.002	-0.005	17.056	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	143	SER	0	-0.042	-0.018	20.138	0.020	0.020	0.000	0.000	0.000	0.000
109	A	144	LEU	0	-0.015	-0.006	23.690	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	145	GLU	-1	-0.755	-0.869	27.139	0.099	0.099	0.000	0.000	0.000	0.000
111	A	146	GLY	0	-0.046	-0.018	27.236	0.001	0.001	0.000	0.000	0.000	0.000
112	A	147	GLN	0	-0.040	-0.013	27.326	0.010	0.010	0.000	0.000	0.000	0.000
113	A	148	LYS	1	0.861	0.926	20.048	-0.303	-0.303	0.000	0.000	0.000	0.000
114	A	149	PHE	0	0.040	0.016	22.740	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	150	PRO	0	0.002	0.010	21.684	0.030	0.030	0.000	0.000	0.000	0.000
116	A	151	LEU	0	0.006	-0.008	17.540	0.034	0.034	0.000	0.000	0.000	0.000
117	A	152	GLU	-1	-0.752	-0.826	17.192	0.208	0.208	0.000	0.000	0.000	0.000
118	A	153	MET	0	-0.016	0.019	16.554	0.016	0.016	0.000	0.000	0.000	0.000
119	A	154	GLN	0	-0.073	-0.033	12.954	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	155	ILE	0	0.028	0.018	14.699	-0.047	-0.047	0.000	0.000	0.000	0.000
121	A	156	TYR	0	-0.036	-0.043	11.729	0.008	0.008	0.000	0.000	0.000	0.000
122	A	157	CYS	0	-0.037	-0.020	14.163	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	158	PHE	0	-0.010	-0.009	14.616	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	159	ASP	-1	-0.798	-0.905	16.693	-0.125	-0.125	0.000	0.000	0.000	0.000
125	A	160	ALA	0	-0.046	-0.033	19.413	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	161	ASP	-1	-0.875	-0.921	20.557	-0.140	-0.140	0.000	0.000	0.000	0.000
127	A	162	ARG	1	0.796	0.897	19.969	0.132	0.132	0.000	0.000	0.000	0.000
128	A	163	PHE	0	-0.019	0.000	15.899	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	164	SER	0	0.070	0.039	15.998	0.014	0.014	0.000	0.000	0.000	0.000
130	A	165	SER	0	-0.017	-0.020	12.154	0.013	0.013	0.000	0.000	0.000	0.000
131	A	166	PHE	0	0.079	0.039	8.540	0.036	0.036	0.000	0.000	0.000	0.000
132	A	167	GLU	-1	-0.818	-0.925	7.851	-0.771	-0.771	0.000	0.000	0.000	0.000
133	A	168	GLU	-1	-0.933	-0.972	9.506	-0.541	-0.541	0.000	0.000	0.000	0.000
134	A	169	ALA	0	0.022	0.010	12.378	0.048	0.048	0.000	0.000	0.000	0.000
135	A	170	VAL	0	-0.041	-0.017	7.202	0.073	0.073	0.000	0.000	0.000	0.000
136	A	171	LYS	1	0.868	0.931	9.272	0.753	0.753	0.000	0.000	0.000	0.000
137	A	172	GLY	0	0.004	0.005	10.743	0.055	0.055	0.000	0.000	0.000	0.000
138	A	173	LYS	1	0.834	0.922	11.514	0.172	0.172	0.000	0.000	0.000	0.000
139	A	174	GLY	0	0.047	0.032	14.582	0.034	0.034	0.000	0.000	0.000	0.000
140	A	175	LYS	1	0.924	0.948	16.036	0.087	0.087	0.000	0.000	0.000	0.000
141	A	176	LEU	0	0.006	0.008	11.853	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	177	ARG	1	0.909	0.966	16.057	0.073	0.073	0.000	0.000	0.000	0.000
143	A	178	ALA	0	-0.014	0.003	14.838	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	179	LEU	0	-0.001	0.006	16.742	0.021	0.021	0.000	0.000	0.000	0.000
145	A	180	SER	0	-0.059	-0.047	18.156	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	181	ILE	0	0.050	0.016	19.583	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	182	LEU	0	0.001	0.006	20.742	0.019	0.019	0.000	0.000	0.000	0.000
148	A	183	PHE	0	0.026	0.007	20.711	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	184	GLU	-1	-0.874	-0.954	24.486	0.115	0.115	0.000	0.000	0.000	0.000
150	A	185	VAL	0	-0.030	-0.017	26.499	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	186	GLY	0	0.025	0.020	28.571	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	187	THR	0	-0.053	-0.036	31.808	0.004	0.004	0.000	0.000	0.000	0.000
153	A	188	GLU	-1	-0.934	-0.975	33.303	0.030	0.030	0.000	0.000	0.000	0.000
154	A	189	GLU	-1	-0.979	-0.991	29.140	0.014	0.014	0.000	0.000	0.000	0.000
155	A	190	ASN	0	0.012	-0.007	27.995	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	191	LEU	0	0.018	-0.010	28.456	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	192	ASP	-1	-0.919	-0.940	28.526	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	193	PHE	0	-0.046	-0.044	21.726	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	194	LYS	1	0.861	0.926	24.561	0.021	0.021	0.000	0.000	0.000	0.000
160	A	195	ALA	0	0.040	0.021	24.745	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	196	ILE	0	-0.043	-0.018	19.372	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	197	ILE	0	-0.012	-0.007	20.276	0.000	0.000	0.000	0.000	0.000	0.000
163	A	198	ASP	-1	-0.740	-0.846	21.300	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	199	GLY	0	0.020	0.006	19.844	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	200	VAL	0	-0.048	-0.023	16.214	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	201	GLU	-1	-0.898	-0.948	17.275	0.014	0.014	0.000	0.000	0.000	0.000
167	A	202	SER	0	-0.123	-0.054	19.144	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	203	VAL	0	-0.084	-0.054	14.037	-0.032	-0.032	0.000	0.000	0.000	0.000
169	A	204	SER	0	0.039	0.021	14.132	0.006	0.006	0.000	0.000	0.000	0.000
170	A	205	ARG	1	0.869	0.925	14.427	0.021	0.021	0.000	0.000	0.000	0.000
171	A	206	PHE	0	0.099	0.031	6.398	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	207	GLY	0	-0.012	0.001	9.375	-0.045	-0.045	0.000	0.000	0.000	0.000
173	A	208	LYS	1	0.879	0.962	10.266	0.117	0.117	0.000	0.000	0.000	0.000
174	A	209	GLN	0	0.031	-0.004	12.956	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	210	ALA	0	0.008	0.002	14.987	0.030	0.030	0.000	0.000	0.000	0.000
176	A	211	ALA	0	-0.007	0.001	18.379	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	212	LEU	0	-0.027	-0.007	18.659	0.017	0.017	0.000	0.000	0.000	0.000
178	A	213	ASP	-1	-0.873	-0.926	22.062	-0.094	-0.094	0.000	0.000	0.000	0.000
179	A	214	PRO	0	-0.056	-0.052	24.933	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	215	PHE	0	0.033	0.012	20.766	0.008	0.008	0.000	0.000	0.000	0.000
181	A	216	ILE	0	0.003	0.006	26.119	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	217	LEU	0	0.034	0.021	20.647	0.008	0.008	0.000	0.000	0.000	0.000
183	A	218	LEU	0	-0.026	-0.042	24.347	0.008	0.008	0.000	0.000	0.000	0.000
184	A	219	ASN	0	-0.004	0.003	26.773	0.010	0.010	0.000	0.000	0.000	0.000
185	A	220	LEU	0	-0.029	-0.001	21.688	0.005	0.005	0.000	0.000	0.000	0.000
186	A	221	LEU	0	-0.070	-0.036	22.787	0.010	0.010	0.000	0.000	0.000	0.000
187	A	222	PRO	0	0.016	0.013	25.428	0.000	0.000	0.000	0.000	0.000	0.000
188	A	223	ASN	0	0.005	-0.005	28.560	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	224	SER	0	-0.014	0.011	31.902	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	225	THR	0	0.044	0.010	27.602	0.003	0.003	0.000	0.000	0.000	0.000
191	A	226	ASP	-1	-0.894	-0.946	29.553	0.004	0.004	0.000	0.000	0.000	0.000
192	A	227	LYS	1	0.866	0.949	31.547	-0.043	-0.043	0.000	0.000	0.000	0.000
193	A	228	TYR	0	-0.018	-0.021	26.352	0.001	0.001	0.000	0.000	0.000	0.000
194	A	229	TYR	0	0.011	0.001	25.606	0.000	0.000	0.000	0.000	0.000	0.000
195	A	230	ILE	0	-0.018	-0.019	23.647	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	231	TYR	0	-0.038	-0.045	18.842	0.010	0.010	0.000	0.000	0.000	0.000
197	A	232	ASN	0	-0.040	-0.022	20.674	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	233	GLY	0	0.000	-0.018	17.823	0.021	0.021	0.000	0.000	0.000	0.000
199	A	234	SER	0	-0.010	-0.009	12.784	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	235	LEU	0	0.004	0.007	7.498	0.016	0.016	0.000	0.000	0.000	0.000
201	A	236	THR	0	-0.046	-0.046	10.732	0.051	0.051	0.000	0.000	0.000	0.000
202	A	237	SER	0	0.007	0.000	6.255	0.218	0.218	0.000	0.000	0.000	0.000
203	A	238	PRO	0	-0.007	0.020	4.099	-0.704	-0.537	-0.001	-0.019	-0.147	0.000
204	A	239	PRO	0	-0.019	-0.020	4.143	-0.430	-0.161	0.001	-0.048	-0.221	0.000
205	A	241	THR	0	0.024	-0.002	9.071	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	242	ASP	-1	-0.765	-0.884	11.056	0.134	0.134	0.000	0.000	0.000	0.000
207	A	243	THR	0	-0.057	-0.016	14.339	0.013	0.013	0.000	0.000	0.000	0.000
208	A	244	VAL	0	0.009	0.022	13.119	-0.035	-0.035	0.000	0.000	0.000	0.000
209	A	245	ASP	-1	-0.878	-0.925	16.139	0.024	0.024	0.000	0.000	0.000	0.000
210	A	246	TRP	0	-0.038	-0.033	13.754	-0.022	-0.022	0.000	0.000	0.000	0.000
211	A	247	ILE	0	-0.006	-0.006	19.619	0.001	0.001	0.000	0.000	0.000	0.000
212	A	248	VAL	0	0.002	-0.003	20.903	0.000	0.000	0.000	0.000	0.000	0.000
213	A	249	PHE	0	-0.001	-0.004	23.050	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	250	LYS	1	0.919	0.964	25.781	-0.050	-0.050	0.000	0.000	0.000	0.000
215	A	251	ASP	-1	-0.906	-0.940	28.727	0.050	0.050	0.000	0.000	0.000	0.000
216	A	252	THR	0	-0.065	-0.030	26.764	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	253	VAL	0	0.008	0.005	25.386	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	254	SER	0	-0.002	-0.002	26.907	0.011	0.011	0.000	0.000	0.000	0.000
219	A	255	ILE	0	0.008	0.010	23.185	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	256	SER	0	0.063	0.042	27.466	0.010	0.010	0.000	0.000	0.000	0.000
221	A	257	GLU	-1	-0.839	-0.948	26.871	0.104	0.104	0.000	0.000	0.000	0.000
222	A	258	SER	0	-0.053	-0.017	26.092	0.006	0.006	0.000	0.000	0.000	0.000
223	A	259	GLN	0	0.070	0.034	24.765	0.006	0.006	0.000	0.000	0.000	0.000
224	A	260	LEU	0	-0.015	-0.005	21.300	0.007	0.007	0.000	0.000	0.000	0.000
225	A	261	ALA	0	0.021	-0.003	21.265	0.021	0.021	0.000	0.000	0.000	0.000
226	A	262	VAL	0	0.075	0.036	19.384	0.018	0.018	0.000	0.000	0.000	0.000
227	A	263	PHE	0	-0.013	-0.016	15.974	0.000	0.000	0.000	0.000	0.000	0.000
228	A	265	GLU	-1	-0.897	-0.933	18.026	0.134	0.134	0.000	0.000	0.000	0.000
229	A	266	VAL	0	-0.058	-0.011	12.023	-0.032	-0.032	0.000	0.000	0.000	0.000
230	A	267	LEU	0	-0.048	-0.020	13.384	0.071	0.071	0.000	0.000	0.000	0.000
231	A	268	THR	0	-0.082	-0.049	7.693	-0.073	-0.073	0.000	0.000	0.000	0.000
232	A	269	MET	0	0.004	0.001	8.591	-0.042	-0.042	0.000	0.000	0.000	0.000
233	A	270	GLN	0	0.006	0.004	7.278	0.830	0.830	0.000	0.000	0.000	0.000
234	A	271	GLN	0	-0.018	-0.023	7.828	-0.263	-0.263	0.000	0.000	0.000	0.000
235	A	272	SER	0	-0.075	-0.045	9.836	0.255	0.255	0.000	0.000	0.000	0.000
236	A	273	GLY	0	-0.006	0.008	12.623	-0.084	-0.084	0.000	0.000	0.000	0.000
237	A	274	TYR	0	-0.009	-0.012	13.570	-0.033	-0.033	0.000	0.000	0.000	0.000
238	A	275	VAL	0	0.032	0.024	14.534	-0.047	-0.047	0.000	0.000	0.000	0.000
239	A	276	MET	0	-0.006	0.007	8.565	0.054	0.054	0.000	0.000	0.000	0.000
240	A	277	LEU	0	0.005	-0.005	11.948	-0.060	-0.060	0.000	0.000	0.000	0.000
241	A	278	MET	0	-0.003	-0.004	11.797	0.076	0.076	0.000	0.000	0.000	0.000
242	A	279	ASP	-1	-0.907	-0.940	12.817	0.514	0.514	0.000	0.000	0.000	0.000
243	A	280	TYR	0	0.031	0.006	13.302	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	281	LEU	0	-0.063	-0.026	9.315	0.118	0.118	0.000	0.000	0.000	0.000
245	A	282	GLN	0	0.011	-0.011	12.662	-0.142	-0.142	0.000	0.000	0.000	0.000
246	A	283	ASN	0	-0.048	-0.022	13.614	0.073	0.073	0.000	0.000	0.000	0.000
247	A	284	ASN	0	-0.027	0.003	10.120	0.042	0.042	0.000	0.000	0.000	0.000
248	A	285	PHE	0	-0.015	0.007	11.587	0.001	0.001	0.000	0.000	0.000	0.000
249	A	286	ARG	1	0.760	0.861	11.941	-0.477	-0.477	0.000	0.000	0.000	0.000
250	A	287	GLU	-1	-0.918	-0.975	13.635	0.409	0.409	0.000	0.000	0.000	0.000
251	A	288	GLN	0	-0.058	-0.036	16.724	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	289	GLN	0	-0.088	-0.053	16.453	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	290	TYR	0	0.023	0.009	19.602	-0.031	-0.031	0.000	0.000	0.000	0.000
254	A	291	LYS	1	1.020	1.001	21.975	-0.130	-0.130	0.000	0.000	0.000	0.000
255	A	292	PHE	0	-0.006	0.011	21.382	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	293	SER	0	-0.014	-0.014	25.512	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	294	ARG	1	0.779	0.904	19.203	-0.175	-0.175	0.000	0.000	0.000	0.000
258	A	295	GLN	0	0.030	0.016	26.155	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	296	VAL	0	-0.005	0.005	25.441	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	297	PHE	0	0.002	0.008	27.592	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	298	SER	0	0.057	0.024	28.585	0.002	0.002	0.000	0.000	0.000	0.000
262	A	299	SER	0	0.005	-0.001	30.896	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	300	TYR	0	0.002	-0.001	32.507	0.005	0.005	0.000	0.000	0.000	0.000
264	A	301	THR	0	0.008	0.014	34.897	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:ILE)