FMO DATABASE

FMODB ID: MV87Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3815842.978595
FMO2-HF: Nuclear repulsion	3708946.784972
FMO2-HF: Total energy	-106896.193623
FMO2-MP2: Total energy	-107205.751556

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.
-13.011	-5.253	2.944	-3.578	-7.129	-0.004

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 : 0.005 / q_NPA : -0.004

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	-0.014	-0.006	2.318	-4.264	0.588	2.678	-2.573	-4.957	-0.002
4	A	39	SER	0	0.005	-0.014	4.963	0.678	0.757	-0.001	-0.009	-0.070	0.000
5	A	40	TYR	0	0.090	0.043	7.409	0.097	0.097	0.000	0.000	0.000	0.000
6	A	41	THR	0	0.018	-0.004	10.034	-0.157	-0.157	0.000	0.000	0.000	0.000
7	A	42	GLY	0	0.069	0.037	11.454	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	43	ALA	0	0.022	0.002	10.418	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	44	LEU	0	-0.036	-0.010	6.787	0.212	0.212	0.000	0.000	0.000	0.000
10	A	45	ASN	0	0.039	0.045	8.897	0.375	0.375	0.000	0.000	0.000	0.000
11	A	46	GLN	0	0.109	0.046	10.855	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	47	LYS	1	0.918	0.974	11.755	-0.565	-0.565	0.000	0.000	0.000	0.000
13	A	48	ASN	0	-0.055	-0.042	12.682	-0.172	-0.172	0.000	0.000	0.000	0.000
14	A	49	TRP	0	0.014	0.019	8.304	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	50	GLY	0	0.065	0.041	9.984	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	51	LYS	1	0.881	0.923	12.404	-0.562	-0.562	0.000	0.000	0.000	0.000
17	A	52	LYS	1	0.891	0.948	8.392	-0.741	-0.741	0.000	0.000	0.000	0.000
18	A	53	TYR	0	0.031	0.017	3.758	-0.071	0.280	0.002	-0.068	-0.286	0.000
19	A	54	PRO	0	0.056	0.025	9.238	0.008	0.008	0.000	0.000	0.000	0.000
20	A	55	THR	0	-0.011	-0.004	10.593	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	56	CYS	0	-0.089	-0.042	5.738	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	57	ASN	0	-0.055	-0.037	11.505	0.007	0.007	0.000	0.000	0.000	0.000
23	A	58	SER	0	-0.003	-0.012	14.959	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	59	PRO	0	0.034	-0.003	16.972	0.013	0.013	0.000	0.000	0.000	0.000
25	A	60	LYS	1	0.826	0.887	17.704	-0.175	-0.175	0.000	0.000	0.000	0.000
26	A	61	GLN	0	0.019	0.031	12.191	0.083	0.083	0.000	0.000	0.000	0.000
27	A	62	SER	0	0.033	0.035	14.209	-0.043	-0.043	0.000	0.000	0.000	0.000
28	A	63	PRO	0	0.013	0.003	13.670	0.082	0.082	0.000	0.000	0.000	0.000
29	A	64	ILE	0	-0.041	-0.023	16.649	0.020	0.020	0.000	0.000	0.000	0.000
30	A	65	ASN	0	0.050	0.048	20.391	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	66	ILE	0	-0.057	-0.035	22.471	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	67	ASP	-1	-0.735	-0.869	25.994	0.122	0.122	0.000	0.000	0.000	0.000
33	A	68	GLU	-1	-0.785	-0.866	29.821	0.052	0.052	0.000	0.000	0.000	0.000
34	A	69	ASP	-1	-0.917	-0.948	32.196	0.072	0.072	0.000	0.000	0.000	0.000
35	A	70	LEU	0	-0.064	-0.019	30.793	0.001	0.001	0.000	0.000	0.000	0.000
36	A	71	THR	0	-0.107	-0.063	28.489	0.003	0.003	0.000	0.000	0.000	0.000
37	A	72	GLN	0	-0.035	-0.029	30.854	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	73	VAL	0	0.031	0.005	32.183	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	74	ASN	0	-0.008	-0.004	31.376	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	75	VAL	0	0.049	0.010	33.771	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	76	ASN	0	-0.043	-0.009	34.805	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	77	LEU	0	-0.069	-0.022	28.680	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	78	LYS	1	0.871	0.947	30.114	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	79	LYS	1	0.929	0.952	30.165	0.005	0.005	0.000	0.000	0.000	0.000
45	A	80	LEU	0	0.000	0.012	25.347	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	81	LYS	1	0.847	0.917	27.893	0.023	0.023	0.000	0.000	0.000	0.000
47	A	82	PHE	0	0.051	0.021	23.882	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	83	GLN	0	-0.038	-0.024	26.250	0.001	0.001	0.000	0.000	0.000	0.000
49	A	84	GLY	0	0.058	0.017	26.093	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	85	TRP	0	0.011	-0.017	20.743	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	86	ASP	-1	-0.788	-0.871	26.095	-0.060	-0.060	0.000	0.000	0.000	0.000
52	A	87	LYS	1	0.784	0.882	28.069	0.063	0.063	0.000	0.000	0.000	0.000
53	A	88	THR	0	0.050	0.020	27.317	0.000	0.000	0.000	0.000	0.000	0.000
54	A	89	SER	0	0.004	0.020	23.209	0.000	0.000	0.000	0.000	0.000	0.000
55	A	90	LEU	0	-0.009	0.002	23.952	0.008	0.008	0.000	0.000	0.000	0.000
56	A	91	GLU	-1	-0.839	-0.912	23.865	-0.145	-0.145	0.000	0.000	0.000	0.000
57	A	92	ASN	0	-0.051	-0.024	21.118	0.002	0.002	0.000	0.000	0.000	0.000
58	A	93	THR	0	-0.024	-0.036	19.241	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	94	PHE	0	-0.003	0.009	15.762	0.012	0.012	0.000	0.000	0.000	0.000
60	A	95	ILE	0	0.017	0.017	14.917	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	96	HIS	0	-0.056	-0.044	8.819	-0.206	-0.206	0.000	0.000	0.000	0.000
62	A	97	ASN	0	0.014	0.017	9.935	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	98	THR	0	0.017	-0.010	5.033	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	99	GLY	0	-0.005	-0.003	4.963	-0.676	-0.609	-0.001	-0.001	-0.065	0.000
65	A	100	LYS	1	0.767	0.899	3.220	-4.680	-3.709	0.092	-0.362	-0.702	0.002
66	A	101	THR	0	0.001	-0.021	6.287	0.147	0.147	0.000	0.000	0.000	0.000
67	A	102	VAL	0	0.056	0.056	8.899	-0.214	-0.214	0.000	0.000	0.000	0.000
68	A	103	GLU	-1	-0.874	-0.945	7.971	-0.850	-0.850	0.000	0.000	0.000	0.000
69	A	104	ILE	0	0.015	0.013	11.651	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	105	ASN	0	-0.054	-0.039	10.755	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	106	LEU	0	-0.015	-0.003	14.460	0.029	0.029	0.000	0.000	0.000	0.000
72	A	107	THR	0	-0.027	-0.014	17.558	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	108	ASN	0	0.035	0.011	20.389	0.000	0.000	0.000	0.000	0.000	0.000
74	A	109	ASP	-1	-0.829	-0.901	21.817	-0.124	-0.124	0.000	0.000	0.000	0.000
75	A	110	TYR	0	-0.004	-0.003	20.361	0.016	0.016	0.000	0.000	0.000	0.000
76	A	111	ARG	1	0.859	0.913	21.680	0.076	0.076	0.000	0.000	0.000	0.000
77	A	112	VAL	0	-0.004	0.006	21.435	0.005	0.005	0.000	0.000	0.000	0.000
78	A	113	SER	0	-0.025	-0.021	23.720	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	114	GLY	0	0.066	0.031	26.019	0.000	0.000	0.000	0.000	0.000	0.000
80	A	115	GLY	0	0.064	0.026	26.066	0.001	0.001	0.000	0.000	0.000	0.000
81	A	116	VAL	0	-0.002	-0.009	25.165	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	117	SER	0	-0.045	-0.022	26.373	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	118	GLU	-1	-0.788	-0.878	27.926	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	119	MET	0	-0.050	-0.011	22.144	0.000	0.000	0.000	0.000	0.000	0.000
85	A	120	VAL	0	0.008	-0.003	24.370	0.002	0.002	0.000	0.000	0.000	0.000
86	A	121	PHE	0	-0.031	-0.009	18.465	0.000	0.000	0.000	0.000	0.000	0.000
87	A	122	LYS	1	0.891	0.947	18.662	0.163	0.163	0.000	0.000	0.000	0.000
88	A	123	ALA	0	0.016	-0.008	17.418	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	124	SER	0	-0.081	-0.056	13.956	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	125	LYS	1	0.858	0.926	8.039	0.627	0.627	0.000	0.000	0.000	0.000
91	A	126	ILE	0	0.031	0.021	13.015	0.061	0.061	0.000	0.000	0.000	0.000
92	A	127	THR	0	-0.031	0.005	8.809	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	128	PHE	0	0.081	0.028	12.207	0.041	0.041	0.000	0.000	0.000	0.000
94	A	129	HIS	1	0.787	0.907	9.802	-0.304	-0.304	0.000	0.000	0.000	0.000
95	A	130	TRP	0	0.086	0.035	12.109	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	131	GLY	0	0.002	0.017	15.702	0.056	0.056	0.000	0.000	0.000	0.000
97	A	132	LYS	1	0.823	0.870	17.668	-0.206	-0.206	0.000	0.000	0.000	0.000
98	A	133	CYS	0	-0.084	-0.022	15.930	0.003	0.003	0.000	0.000	0.000	0.000
99	A	134	ASN	0	0.039	0.014	21.849	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	135	MET	0	0.046	0.011	25.228	0.010	0.010	0.000	0.000	0.000	0.000
101	A	136	SER	0	-0.018	-0.006	27.532	0.002	0.002	0.000	0.000	0.000	0.000
102	A	137	SER	0	-0.080	-0.047	21.573	0.012	0.012	0.000	0.000	0.000	0.000
103	A	138	ASP	-1	-0.781	-0.873	20.145	0.216	0.216	0.000	0.000	0.000	0.000
104	A	139	GLY	0	0.052	0.003	17.873	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	140	SER	0	-0.013	0.002	16.787	0.024	0.024	0.000	0.000	0.000	0.000
106	A	141	GLU	-1	-0.730	-0.839	12.083	0.520	0.520	0.000	0.000	0.000	0.000
107	A	142	HIS	0	-0.020	-0.026	16.196	0.019	0.019	0.000	0.000	0.000	0.000
108	A	143	SER	0	-0.018	-0.015	19.521	0.013	0.013	0.000	0.000	0.000	0.000
109	A	144	LEU	0	-0.024	-0.002	23.315	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	145	GLU	-1	-0.756	-0.877	26.709	0.073	0.073	0.000	0.000	0.000	0.000
111	A	146	GLY	0	-0.020	0.003	27.318	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	147	GLN	0	-0.051	-0.013	26.809	0.011	0.011	0.000	0.000	0.000	0.000
113	A	148	LYS	1	0.840	0.904	18.917	-0.264	-0.264	0.000	0.000	0.000	0.000
114	A	149	PHE	0	0.015	0.006	22.323	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	150	PRO	0	0.008	0.017	21.367	0.019	0.019	0.000	0.000	0.000	0.000
116	A	151	LEU	0	0.004	-0.004	17.354	0.012	0.012	0.000	0.000	0.000	0.000
117	A	152	GLU	-1	-0.757	-0.821	16.854	0.173	0.173	0.000	0.000	0.000	0.000
118	A	153	MET	0	-0.017	0.017	16.333	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	154	GLN	0	-0.057	-0.047	12.223	0.007	0.007	0.000	0.000	0.000	0.000
120	A	155	ILE	0	0.038	0.029	13.793	-0.048	-0.048	0.000	0.000	0.000	0.000
121	A	156	TYR	0	-0.016	-0.026	10.945	0.036	0.036	0.000	0.000	0.000	0.000
122	A	157	CYS	0	-0.015	-0.002	13.755	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	158	PHE	0	-0.020	-0.012	14.418	0.011	0.011	0.000	0.000	0.000	0.000
124	A	159	ASP	-1	-0.827	-0.928	16.475	-0.054	-0.054	0.000	0.000	0.000	0.000
125	A	160	ALA	0	0.022	-0.006	19.316	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	161	ASP	-1	-0.895	-0.927	20.604	-0.071	-0.071	0.000	0.000	0.000	0.000
127	A	162	ARG	1	0.793	0.894	20.198	0.059	0.059	0.000	0.000	0.000	0.000
128	A	163	PHE	0	-0.015	0.003	16.003	0.004	0.004	0.000	0.000	0.000	0.000
129	A	164	SER	0	0.063	0.032	16.056	0.007	0.007	0.000	0.000	0.000	0.000
130	A	165	SER	0	-0.032	-0.046	12.489	0.006	0.006	0.000	0.000	0.000	0.000
131	A	166	PHE	0	0.082	0.040	8.113	0.034	0.034	0.000	0.000	0.000	0.000
132	A	167	GLU	-1	-0.786	-0.879	8.112	-0.516	-0.516	0.000	0.000	0.000	0.000
133	A	168	GLU	-1	-0.852	-0.899	9.762	-0.264	-0.264	0.000	0.000	0.000	0.000
134	A	169	ALA	0	0.016	0.015	12.720	0.044	0.044	0.000	0.000	0.000	0.000
135	A	170	VAL	0	-0.016	-0.008	6.856	0.069	0.069	0.000	0.000	0.000	0.000
136	A	171	LYS	1	0.775	0.860	8.879	0.400	0.400	0.000	0.000	0.000	0.000
137	A	172	GLY	0	-0.003	-0.002	10.704	0.047	0.047	0.000	0.000	0.000	0.000
138	A	173	LYS	1	0.805	0.906	10.515	-0.146	-0.146	0.000	0.000	0.000	0.000
139	A	174	GLY	0	0.071	0.044	14.405	0.012	0.012	0.000	0.000	0.000	0.000
140	A	175	LYS	1	0.909	0.954	15.925	0.016	0.016	0.000	0.000	0.000	0.000
141	A	176	LEU	0	-0.004	0.005	11.393	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	177	ARG	1	0.786	0.892	15.575	0.025	0.025	0.000	0.000	0.000	0.000
143	A	178	ALA	0	-0.023	-0.006	14.197	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	179	LEU	0	-0.007	-0.002	16.200	0.014	0.014	0.000	0.000	0.000	0.000
145	A	180	SER	0	-0.051	-0.036	17.856	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	181	ILE	0	0.025	0.005	18.760	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	182	LEU	0	0.000	0.005	20.248	0.009	0.009	0.000	0.000	0.000	0.000
148	A	183	PHE	0	0.033	0.011	20.384	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	184	GLU	-1	-0.824	-0.910	24.294	0.068	0.068	0.000	0.000	0.000	0.000
150	A	185	VAL	0	-0.015	-0.009	26.844	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	186	GLY	0	0.007	0.008	28.752	0.002	0.002	0.000	0.000	0.000	0.000
152	A	187	THR	0	-0.057	-0.052	31.624	0.002	0.002	0.000	0.000	0.000	0.000
153	A	188	GLU	-1	-0.897	-0.937	33.468	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	189	GLU	-1	-0.917	-0.962	28.589	-0.043	-0.043	0.000	0.000	0.000	0.000
155	A	190	ASN	0	0.001	-0.006	27.718	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	191	LEU	0	0.028	0.000	28.328	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	192	ASP	-1	-0.872	-0.911	28.296	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	193	PHE	0	-0.009	-0.012	21.347	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	194	LYS	1	0.802	0.902	24.275	0.057	0.057	0.000	0.000	0.000	0.000
160	A	195	ALA	0	0.032	0.022	24.955	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	196	ILE	0	-0.038	-0.020	19.359	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	197	ILE	0	-0.023	-0.007	20.244	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	198	ASP	-1	-0.734	-0.855	21.487	-0.089	-0.089	0.000	0.000	0.000	0.000
164	A	199	GLY	0	0.030	0.012	20.111	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	200	VAL	0	-0.043	-0.019	16.482	-0.036	-0.036	0.000	0.000	0.000	0.000
166	A	201	GLU	-1	-0.927	-0.959	17.790	-0.094	-0.094	0.000	0.000	0.000	0.000
167	A	202	SER	0	-0.108	-0.062	19.448	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	203	VAL	0	-0.070	-0.044	14.376	-0.032	-0.032	0.000	0.000	0.000	0.000
169	A	204	SER	0	0.049	0.023	14.493	-0.032	-0.032	0.000	0.000	0.000	0.000
170	A	205	ARG	1	0.871	0.927	15.040	0.142	0.142	0.000	0.000	0.000	0.000
171	A	206	PHE	0	0.093	0.025	6.506	0.003	0.003	0.000	0.000	0.000	0.000
172	A	207	GLY	0	-0.014	0.003	9.800	0.013	0.013	0.000	0.000	0.000	0.000
173	A	208	LYS	1	0.901	0.970	10.706	0.288	0.288	0.000	0.000	0.000	0.000
174	A	209	GLN	0	0.003	-0.009	13.241	-0.046	-0.046	0.000	0.000	0.000	0.000
175	A	210	ALA	0	0.028	0.017	15.587	0.031	0.031	0.000	0.000	0.000	0.000
176	A	211	ALA	0	-0.006	0.003	18.339	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	212	LEU	0	-0.027	-0.010	18.799	0.009	0.009	0.000	0.000	0.000	0.000
178	A	213	ASP	-1	-0.884	-0.936	22.013	-0.120	-0.120	0.000	0.000	0.000	0.000
179	A	214	PRO	0	-0.064	-0.047	25.085	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	215	PHE	0	0.053	0.032	20.474	0.006	0.006	0.000	0.000	0.000	0.000
181	A	216	ILE	0	0.010	0.009	26.151	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	217	LEU	0	0.010	0.008	20.247	0.005	0.005	0.000	0.000	0.000	0.000
183	A	218	LEU	0	-0.037	-0.040	24.036	0.006	0.006	0.000	0.000	0.000	0.000
184	A	219	ASN	0	-0.039	-0.034	26.525	0.008	0.008	0.000	0.000	0.000	0.000
185	A	220	LEU	0	-0.015	0.001	20.700	0.002	0.002	0.000	0.000	0.000	0.000
186	A	221	LEU	0	-0.061	-0.032	22.028	0.007	0.007	0.000	0.000	0.000	0.000
187	A	222	PRO	0	0.019	0.009	24.718	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	223	ASN	0	-0.012	-0.007	27.913	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	224	SER	0	-0.033	-0.006	31.062	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	225	THR	0	0.029	0.000	26.899	0.002	0.002	0.000	0.000	0.000	0.000
191	A	226	ASP	-1	-0.852	-0.911	28.949	0.003	0.003	0.000	0.000	0.000	0.000
192	A	227	LYS	1	0.869	0.965	31.159	-0.041	-0.041	0.000	0.000	0.000	0.000
193	A	228	TYR	0	-0.013	-0.013	25.900	0.001	0.001	0.000	0.000	0.000	0.000
194	A	229	TYR	0	0.019	-0.001	24.939	0.002	0.002	0.000	0.000	0.000	0.000
195	A	230	ILE	0	-0.046	-0.028	22.924	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	231	TYR	0	-0.006	0.001	18.084	0.013	0.013	0.000	0.000	0.000	0.000
197	A	232	ASN	0	-0.036	-0.017	20.033	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	233	GLY	0	0.020	0.004	17.208	0.014	0.014	0.000	0.000	0.000	0.000
199	A	234	SER	0	-0.036	-0.019	11.955	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	235	LEU	0	0.028	0.023	6.729	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	236	THR	0	-0.050	-0.032	9.883	0.090	0.090	0.000	0.000	0.000	0.000
202	A	237	SER	0	0.019	0.009	5.911	0.168	0.168	0.000	0.000	0.000	0.000
203	A	238	PRO	0	0.004	0.003	3.240	-0.928	-0.546	0.017	-0.080	-0.320	0.000
204	A	239	PRO	0	-0.017	-0.005	3.134	-1.187	-0.131	0.157	-0.485	-0.729	-0.004
205	A	241	THR	0	0.034	0.014	8.554	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	242	ASP	-1	-0.759	-0.837	10.628	0.232	0.232	0.000	0.000	0.000	0.000
207	A	243	THR	0	-0.030	-0.025	13.941	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	244	VAL	0	0.002	0.014	12.227	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	245	ASP	-1	-0.830	-0.913	15.457	0.062	0.062	0.000	0.000	0.000	0.000
210	A	246	TRP	0	-0.012	-0.025	12.946	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	247	ILE	0	0.015	0.007	18.949	0.005	0.005	0.000	0.000	0.000	0.000
212	A	248	VAL	0	-0.002	-0.012	20.048	0.002	0.002	0.000	0.000	0.000	0.000
213	A	249	PHE	0	-0.012	-0.005	22.395	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	250	LYS	1	0.819	0.894	25.318	-0.049	-0.049	0.000	0.000	0.000	0.000
215	A	251	ASP	-1	-0.893	-0.941	28.097	0.028	0.028	0.000	0.000	0.000	0.000
216	A	252	THR	0	-0.061	-0.048	26.438	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	253	VAL	0	-0.030	-0.017	24.844	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	254	SER	0	-0.009	0.003	26.551	0.004	0.004	0.000	0.000	0.000	0.000
219	A	255	ILE	0	0.027	0.006	23.146	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	256	SER	0	0.057	0.047	27.457	0.007	0.007	0.000	0.000	0.000	0.000
221	A	257	GLU	-1	-0.872	-0.963	26.863	0.029	0.029	0.000	0.000	0.000	0.000
222	A	258	SER	0	-0.017	-0.010	26.073	0.003	0.003	0.000	0.000	0.000	0.000
223	A	259	GLN	0	0.006	-0.005	24.565	0.001	0.001	0.000	0.000	0.000	0.000
224	A	260	LEU	0	-0.013	0.000	21.274	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	261	ALA	0	0.016	0.000	21.250	0.006	0.006	0.000	0.000	0.000	0.000
226	A	262	VAL	0	0.030	0.015	19.969	0.005	0.005	0.000	0.000	0.000	0.000
227	A	263	PHE	0	0.008	-0.005	15.758	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	265	GLU	-1	-0.847	-0.911	17.544	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	266	VAL	0	-0.049	0.003	12.015	-0.042	-0.042	0.000	0.000	0.000	0.000
230	A	267	LEU	0	-0.009	-0.008	13.579	0.041	0.041	0.000	0.000	0.000	0.000
231	A	268	THR	0	-0.081	-0.048	7.527	-0.165	-0.165	0.000	0.000	0.000	0.000
232	A	269	MET	0	0.008	0.001	8.348	0.055	0.055	0.000	0.000	0.000	0.000
233	A	270	GLN	0	-0.009	0.001	6.141	0.387	0.387	0.000	0.000	0.000	0.000
234	A	271	GLN	0	-0.004	-0.008	7.350	-0.096	-0.096	0.000	0.000	0.000	0.000
235	A	272	SER	0	-0.052	-0.033	9.385	0.215	0.215	0.000	0.000	0.000	0.000
236	A	273	GLY	0	-0.005	0.002	12.288	-0.036	-0.036	0.000	0.000	0.000	0.000
237	A	274	TYR	0	-0.002	-0.008	13.637	-0.050	-0.050	0.000	0.000	0.000	0.000
238	A	275	VAL	0	0.025	0.021	14.575	-0.026	-0.026	0.000	0.000	0.000	0.000
239	A	276	MET	0	-0.011	0.005	8.022	0.032	0.032	0.000	0.000	0.000	0.000
240	A	277	LEU	0	0.006	0.009	11.687	0.002	0.002	0.000	0.000	0.000	0.000
241	A	278	MET	0	-0.007	-0.016	11.511	-0.062	-0.062	0.000	0.000	0.000	0.000
242	A	279	ASP	-1	-0.888	-0.935	12.743	0.192	0.192	0.000	0.000	0.000	0.000
243	A	280	TYR	0	-0.047	-0.020	13.384	-0.051	-0.051	0.000	0.000	0.000	0.000
244	A	281	LEU	0	-0.076	-0.034	9.126	0.085	0.085	0.000	0.000	0.000	0.000
245	A	282	GLN	0	0.033	0.016	12.435	-0.044	-0.044	0.000	0.000	0.000	0.000
246	A	283	ASN	0	-0.037	-0.020	13.402	0.049	0.049	0.000	0.000	0.000	0.000
247	A	284	ASN	0	-0.022	0.014	10.023	0.091	0.091	0.000	0.000	0.000	0.000
248	A	285	PHE	0	-0.009	0.007	11.527	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	286	ARG	1	0.760	0.868	11.738	-0.519	-0.519	0.000	0.000	0.000	0.000
250	A	287	GLU	-1	-0.903	-0.976	13.390	0.287	0.287	0.000	0.000	0.000	0.000
251	A	288	GLN	0	-0.081	-0.048	16.278	0.013	0.013	0.000	0.000	0.000	0.000
252	A	289	GLN	0	-0.072	-0.039	15.414	0.017	0.017	0.000	0.000	0.000	0.000
253	A	290	TYR	0	0.017	0.008	18.664	-0.033	-0.033	0.000	0.000	0.000	0.000
254	A	291	LYS	1	0.952	0.965	21.327	-0.128	-0.128	0.000	0.000	0.000	0.000
255	A	292	PHE	0	-0.021	-0.013	20.185	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	293	SER	0	-0.020	-0.010	24.769	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	294	ARG	1	0.782	0.907	18.526	-0.213	-0.213	0.000	0.000	0.000	0.000
258	A	295	GLN	0	0.019	0.014	25.681	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	296	VAL	0	0.016	0.013	24.406	0.004	0.004	0.000	0.000	0.000	0.000
260	A	297	PHE	0	-0.027	-0.010	26.744	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	298	SER	0	0.039	0.017	27.830	0.001	0.001	0.000	0.000	0.000	0.000
262	A	299	SER	0	-0.026	-0.030	30.307	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	300	TYR	0	-0.008	-0.008	32.070	0.003	0.003	0.000	0.000	0.000	0.000
264	A	301	THR	0	0.005	0.008	34.171	-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)