FMO DATABASE

FMODB ID: 94762

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3813380.194279
FMO2-HF: Nuclear repulsion	3706484.526113
FMO2-HF: Total energy	-106895.668166
FMO2-MP2: Total energy	-107205.235926

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.
-13.499	-5.938	1.164	-3.18	-5.546	-0.001

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 : 0.014 / q_NPA : -0.010

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	-0.004	0.003	2.531	-5.122	0.478	1.061	-2.567	-4.095	-0.003
4	A	39	SER	0	-0.006	-0.015	5.442	0.330	0.330	0.000	0.000	0.000	0.000
5	A	40	TYR	0	0.112	0.052	7.690	0.006	0.006	0.000	0.000	0.000	0.000
6	A	41	THR	0	0.031	0.008	10.601	-0.143	-0.143	0.000	0.000	0.000	0.000
7	A	42	GLY	0	0.055	0.030	11.940	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	43	ALA	0	0.018	-0.005	10.626	0.005	0.005	0.000	0.000	0.000	0.000
9	A	44	LEU	0	-0.034	-0.018	7.092	0.181	0.181	0.000	0.000	0.000	0.000
10	A	45	ASN	0	0.045	0.044	9.494	0.272	0.272	0.000	0.000	0.000	0.000
11	A	46	GLN	0	0.137	0.053	10.926	0.000	0.000	0.000	0.000	0.000	0.000
12	A	47	LYS	1	0.928	0.977	11.904	-0.521	-0.521	0.000	0.000	0.000	0.000
13	A	48	ASN	0	-0.061	-0.044	12.637	-0.155	-0.155	0.000	0.000	0.000	0.000
14	A	49	TRP	0	0.019	0.035	8.506	0.010	0.010	0.000	0.000	0.000	0.000
15	A	50	GLY	0	0.046	0.025	10.327	0.006	0.006	0.000	0.000	0.000	0.000
16	A	51	LYS	1	0.867	0.922	12.728	-0.539	-0.539	0.000	0.000	0.000	0.000
17	A	52	LYS	1	0.912	0.960	8.465	-0.743	-0.743	0.000	0.000	0.000	0.000
18	A	53	TYR	0	0.020	0.000	3.844	0.005	0.250	0.000	-0.030	-0.215	0.000
19	A	54	PRO	0	0.085	0.044	9.684	0.015	0.015	0.000	0.000	0.000	0.000
20	A	55	THR	0	0.014	0.006	11.107	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	56	CYS	0	-0.104	-0.043	6.248	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	57	ASN	0	-0.056	-0.050	11.946	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	58	SER	0	-0.057	-0.040	15.234	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	59	PRO	0	0.035	-0.002	17.237	0.018	0.018	0.000	0.000	0.000	0.000
25	A	60	LYS	1	0.797	0.875	17.832	-0.212	-0.212	0.000	0.000	0.000	0.000
26	A	61	GLN	0	0.052	0.049	12.815	0.094	0.094	0.000	0.000	0.000	0.000
27	A	62	SER	0	0.034	0.044	14.680	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	63	PRO	0	0.038	0.007	14.387	0.081	0.081	0.000	0.000	0.000	0.000
29	A	64	ILE	0	-0.052	-0.026	17.221	0.012	0.012	0.000	0.000	0.000	0.000
30	A	65	ASN	0	0.053	0.050	20.885	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	66	ILE	0	-0.073	-0.050	23.217	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	67	ASP	-1	-0.765	-0.876	26.630	0.134	0.134	0.000	0.000	0.000	0.000
33	A	68	GLU	-1	-0.721	-0.847	30.387	0.065	0.065	0.000	0.000	0.000	0.000
34	A	69	ASP	-1	-0.935	-0.947	32.352	0.084	0.084	0.000	0.000	0.000	0.000
35	A	70	LEU	0	-0.055	-0.016	31.107	0.000	0.000	0.000	0.000	0.000	0.000
36	A	71	THR	0	-0.148	-0.087	29.198	0.002	0.002	0.000	0.000	0.000	0.000
37	A	72	GLN	0	-0.036	-0.027	31.480	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	73	VAL	0	0.021	-0.002	32.709	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	74	ASN	0	0.002	-0.003	31.585	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	75	VAL	0	0.041	0.004	34.057	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	76	ASN	0	-0.041	-0.009	35.568	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	77	LEU	0	-0.049	-0.013	29.038	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	78	LYS	1	0.875	0.946	30.519	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	79	LYS	1	0.920	0.958	30.522	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	80	LEU	0	0.006	0.016	25.939	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	81	LYS	1	0.859	0.925	28.104	0.009	0.009	0.000	0.000	0.000	0.000
47	A	82	PHE	0	0.048	0.022	24.184	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	83	GLN	0	-0.030	-0.018	26.773	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	84	GLY	0	0.054	0.016	26.281	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	85	TRP	0	-0.001	-0.030	21.009	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	86	ASP	-1	-0.764	-0.855	26.425	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	87	LYS	1	0.778	0.879	28.279	0.050	0.050	0.000	0.000	0.000	0.000
53	A	88	THR	0	0.060	0.033	27.514	0.000	0.000	0.000	0.000	0.000	0.000
54	A	89	SER	0	0.007	0.024	23.190	0.000	0.000	0.000	0.000	0.000	0.000
55	A	90	LEU	0	-0.027	-0.017	23.630	0.005	0.005	0.000	0.000	0.000	0.000
56	A	91	GLU	-1	-0.886	-0.939	23.807	-0.136	-0.136	0.000	0.000	0.000	0.000
57	A	92	ASN	0	-0.055	-0.018	21.126	0.004	0.004	0.000	0.000	0.000	0.000
58	A	93	THR	0	-0.009	-0.019	18.786	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	94	PHE	0	-0.001	0.009	15.821	0.013	0.013	0.000	0.000	0.000	0.000
60	A	95	ILE	0	0.028	0.021	14.404	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	96	HIS	0	-0.033	-0.026	8.768	-0.230	-0.230	0.000	0.000	0.000	0.000
62	A	97	ASN	0	0.012	0.014	9.789	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	98	THR	0	0.018	0.005	4.971	0.009	0.009	0.000	0.000	0.000	0.000
64	A	99	GLY	0	0.002	0.004	4.897	-0.738	-0.679	-0.001	-0.001	-0.057	0.000
65	A	100	LYS	1	0.784	0.912	3.427	-4.980	-3.928	0.097	-0.428	-0.721	0.003
66	A	101	THR	0	0.016	-0.016	6.324	0.082	0.082	0.000	0.000	0.000	0.000
67	A	102	VAL	0	0.019	0.027	9.063	-0.185	-0.185	0.000	0.000	0.000	0.000
68	A	103	GLU	-1	-0.891	-0.954	7.739	-0.825	-0.825	0.000	0.000	0.000	0.000
69	A	104	ILE	0	0.013	0.008	11.371	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	105	ASN	0	-0.054	-0.024	10.613	0.005	0.005	0.000	0.000	0.000	0.000
71	A	106	LEU	0	-0.018	-0.007	14.221	0.020	0.020	0.000	0.000	0.000	0.000
72	A	107	THR	0	-0.005	-0.001	17.257	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	108	ASN	0	0.013	-0.002	19.998	0.000	0.000	0.000	0.000	0.000	0.000
74	A	109	ASP	-1	-0.808	-0.888	21.480	-0.109	-0.109	0.000	0.000	0.000	0.000
75	A	110	TYR	0	-0.011	0.003	20.285	0.017	0.017	0.000	0.000	0.000	0.000
76	A	111	ARG	1	0.872	0.906	21.864	0.067	0.067	0.000	0.000	0.000	0.000
77	A	112	VAL	0	-0.019	0.003	21.333	0.005	0.005	0.000	0.000	0.000	0.000
78	A	113	SER	0	-0.014	-0.010	23.909	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	114	GLY	0	0.066	0.032	26.286	0.001	0.001	0.000	0.000	0.000	0.000
80	A	115	GLY	0	0.043	0.014	26.382	0.003	0.003	0.000	0.000	0.000	0.000
81	A	116	VAL	0	-0.003	-0.002	25.521	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	117	SER	0	-0.019	-0.010	26.536	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	118	GLU	-1	-0.828	-0.906	27.994	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	119	MET	0	-0.060	-0.020	22.828	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	120	VAL	0	0.022	0.002	24.564	0.002	0.002	0.000	0.000	0.000	0.000
86	A	121	PHE	0	-0.043	-0.009	18.787	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	122	LYS	1	0.897	0.940	18.649	0.144	0.144	0.000	0.000	0.000	0.000
88	A	123	ALA	0	0.005	-0.004	17.438	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	124	SER	0	-0.049	-0.044	14.123	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	125	LYS	1	0.852	0.920	8.262	0.559	0.559	0.000	0.000	0.000	0.000
91	A	126	ILE	0	0.020	0.025	13.072	0.060	0.060	0.000	0.000	0.000	0.000
92	A	127	THR	0	-0.025	0.004	9.155	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	128	PHE	0	0.079	0.026	12.229	0.025	0.025	0.000	0.000	0.000	0.000
94	A	129	HIS	1	0.788	0.905	10.247	-0.422	-0.422	0.000	0.000	0.000	0.000
95	A	130	TRP	0	0.103	0.048	12.189	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	131	GLY	0	0.051	0.021	15.926	0.062	0.062	0.000	0.000	0.000	0.000
97	A	132	LYS	1	0.810	0.884	17.562	-0.219	-0.219	0.000	0.000	0.000	0.000
98	A	133	CYS	0	-0.120	-0.038	15.996	0.007	0.007	0.000	0.000	0.000	0.000
99	A	134	ASN	0	0.015	0.001	21.907	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	135	MET	0	0.042	0.016	25.278	0.012	0.012	0.000	0.000	0.000	0.000
101	A	136	SER	0	0.002	-0.002	27.421	0.005	0.005	0.000	0.000	0.000	0.000
102	A	137	SER	0	-0.055	-0.021	22.091	0.011	0.011	0.000	0.000	0.000	0.000
103	A	138	ASP	-1	-0.807	-0.884	21.120	0.242	0.242	0.000	0.000	0.000	0.000
104	A	139	GLY	0	0.039	-0.013	18.281	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	140	SER	0	-0.026	0.016	17.089	0.036	0.036	0.000	0.000	0.000	0.000
106	A	141	GLU	-1	-0.757	-0.867	12.890	0.598	0.598	0.000	0.000	0.000	0.000
107	A	142	HIS	0	-0.003	-0.011	16.722	0.013	0.013	0.000	0.000	0.000	0.000
108	A	143	SER	0	-0.034	-0.017	20.258	0.009	0.009	0.000	0.000	0.000	0.000
109	A	144	LEU	0	-0.002	0.001	23.807	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	145	GLU	-1	-0.818	-0.915	27.251	0.093	0.093	0.000	0.000	0.000	0.000
111	A	146	GLY	0	-0.038	-0.010	27.381	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	147	GLN	0	-0.047	-0.007	27.456	0.007	0.007	0.000	0.000	0.000	0.000
113	A	148	LYS	1	0.844	0.903	19.547	-0.285	-0.285	0.000	0.000	0.000	0.000
114	A	149	PHE	0	0.021	0.010	22.863	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	150	PRO	0	0.003	0.007	21.762	0.023	0.023	0.000	0.000	0.000	0.000
116	A	151	LEU	0	-0.003	-0.009	17.511	0.017	0.017	0.000	0.000	0.000	0.000
117	A	152	GLU	-1	-0.751	-0.813	17.151	0.222	0.222	0.000	0.000	0.000	0.000
118	A	153	MET	0	-0.015	0.019	16.544	0.004	0.004	0.000	0.000	0.000	0.000
119	A	154	GLN	0	-0.051	-0.037	12.782	0.020	0.020	0.000	0.000	0.000	0.000
120	A	155	ILE	0	0.031	0.022	14.483	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	156	TYR	0	-0.028	-0.041	11.530	0.036	0.036	0.000	0.000	0.000	0.000
122	A	157	CYS	0	-0.034	-0.016	13.984	-0.040	-0.040	0.000	0.000	0.000	0.000
123	A	158	PHE	0	-0.013	-0.010	14.526	0.015	0.015	0.000	0.000	0.000	0.000
124	A	159	ASP	-1	-0.802	-0.911	16.593	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	160	ALA	0	-0.013	-0.021	19.366	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	161	ASP	-1	-0.875	-0.927	20.503	-0.062	-0.062	0.000	0.000	0.000	0.000
127	A	162	ARG	1	0.784	0.902	19.937	0.041	0.041	0.000	0.000	0.000	0.000
128	A	163	PHE	0	-0.014	0.000	15.892	0.003	0.003	0.000	0.000	0.000	0.000
129	A	164	SER	0	0.061	0.036	16.061	0.008	0.008	0.000	0.000	0.000	0.000
130	A	165	SER	0	-0.033	-0.054	12.154	0.002	0.002	0.000	0.000	0.000	0.000
131	A	166	PHE	0	0.090	0.047	8.265	0.037	0.037	0.000	0.000	0.000	0.000
132	A	167	GLU	-1	-0.791	-0.874	7.990	-0.479	-0.479	0.000	0.000	0.000	0.000
133	A	168	GLU	-1	-0.840	-0.903	9.501	-0.241	-0.241	0.000	0.000	0.000	0.000
134	A	169	ALA	0	0.029	0.017	12.413	0.048	0.048	0.000	0.000	0.000	0.000
135	A	170	VAL	0	-0.049	-0.024	7.120	0.076	0.076	0.000	0.000	0.000	0.000
136	A	171	LYS	1	0.777	0.864	8.892	0.366	0.366	0.000	0.000	0.000	0.000
137	A	172	GLY	0	-0.005	0.004	10.673	0.042	0.042	0.000	0.000	0.000	0.000
138	A	173	LYS	1	0.805	0.909	10.849	-0.189	-0.189	0.000	0.000	0.000	0.000
139	A	174	GLY	0	0.058	0.038	14.570	0.008	0.008	0.000	0.000	0.000	0.000
140	A	175	LYS	1	0.915	0.952	15.972	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	176	LEU	0	0.001	0.006	11.721	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	177	ARG	1	0.809	0.897	15.940	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	178	ALA	0	-0.015	0.003	14.608	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	179	LEU	0	0.005	0.013	16.552	0.014	0.014	0.000	0.000	0.000	0.000
145	A	180	SER	0	-0.056	-0.054	17.939	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	181	ILE	0	0.035	0.009	19.359	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	182	LEU	0	0.002	0.009	20.715	0.012	0.012	0.000	0.000	0.000	0.000
148	A	183	PHE	0	0.031	0.008	20.858	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	184	GLU	-1	-0.822	-0.910	24.519	0.087	0.087	0.000	0.000	0.000	0.000
150	A	185	VAL	0	-0.040	-0.024	26.533	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	186	GLY	0	0.022	0.016	28.558	0.002	0.002	0.000	0.000	0.000	0.000
152	A	187	THR	0	-0.057	-0.031	31.781	0.002	0.002	0.000	0.000	0.000	0.000
153	A	188	GLU	-1	-0.916	-0.968	33.224	0.007	0.007	0.000	0.000	0.000	0.000
154	A	189	GLU	-1	-0.958	-0.982	28.997	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	190	ASN	0	0.013	-0.002	27.944	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	191	LEU	0	0.029	0.000	28.353	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	192	ASP	-1	-0.871	-0.909	28.428	-0.036	-0.036	0.000	0.000	0.000	0.000
158	A	193	PHE	0	-0.043	-0.035	21.648	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	194	LYS	1	0.831	0.915	24.428	0.053	0.053	0.000	0.000	0.000	0.000
160	A	195	ALA	0	0.032	0.021	24.607	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	196	ILE	0	-0.037	-0.020	19.280	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	197	ILE	0	-0.005	-0.002	20.110	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	198	ASP	-1	-0.739	-0.851	21.336	-0.081	-0.081	0.000	0.000	0.000	0.000
164	A	199	GLY	0	0.039	0.017	19.754	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	200	VAL	0	-0.049	-0.024	16.191	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	201	GLU	-1	-0.908	-0.950	17.402	-0.084	-0.084	0.000	0.000	0.000	0.000
167	A	202	SER	0	-0.114	-0.054	19.261	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	203	VAL	0	-0.088	-0.056	14.260	-0.037	-0.037	0.000	0.000	0.000	0.000
169	A	204	SER	0	0.044	0.022	14.259	-0.032	-0.032	0.000	0.000	0.000	0.000
170	A	205	ARG	1	0.878	0.931	14.467	0.138	0.138	0.000	0.000	0.000	0.000
171	A	206	PHE	0	0.094	0.031	6.346	0.006	0.006	0.000	0.000	0.000	0.000
172	A	207	GLY	0	-0.007	0.003	9.576	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	208	LYS	1	0.893	0.963	10.447	0.308	0.308	0.000	0.000	0.000	0.000
174	A	209	GLN	0	0.024	-0.003	13.096	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	210	ALA	0	0.009	0.002	15.179	0.032	0.032	0.000	0.000	0.000	0.000
176	A	211	ALA	0	-0.014	-0.002	18.285	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	212	LEU	0	-0.022	-0.006	18.583	0.011	0.011	0.000	0.000	0.000	0.000
178	A	213	ASP	-1	-0.885	-0.932	21.876	-0.115	-0.115	0.000	0.000	0.000	0.000
179	A	214	PRO	0	-0.049	-0.046	24.783	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	215	PHE	0	0.041	0.019	20.426	0.007	0.007	0.000	0.000	0.000	0.000
181	A	216	ILE	0	0.018	0.004	25.956	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	217	LEU	0	0.034	0.028	20.430	0.007	0.007	0.000	0.000	0.000	0.000
183	A	218	LEU	0	-0.026	-0.037	24.165	0.008	0.008	0.000	0.000	0.000	0.000
184	A	219	ASN	0	-0.069	-0.046	26.581	0.008	0.008	0.000	0.000	0.000	0.000
185	A	220	LEU	0	-0.023	-0.005	21.219	0.002	0.002	0.000	0.000	0.000	0.000
186	A	221	LEU	0	-0.072	-0.036	22.385	0.010	0.010	0.000	0.000	0.000	0.000
187	A	222	PRO	0	0.022	0.012	25.199	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	223	ASN	0	-0.009	-0.010	28.336	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	224	SER	0	-0.026	0.002	31.729	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	225	THR	0	0.041	0.006	27.279	0.004	0.004	0.000	0.000	0.000	0.000
191	A	226	ASP	-1	-0.875	-0.927	29.344	0.019	0.019	0.000	0.000	0.000	0.000
192	A	227	LYS	1	0.867	0.962	31.267	-0.055	-0.055	0.000	0.000	0.000	0.000
193	A	228	TYR	0	-0.013	-0.015	26.145	0.002	0.002	0.000	0.000	0.000	0.000
194	A	229	TYR	0	0.002	-0.017	25.402	0.001	0.001	0.000	0.000	0.000	0.000
195	A	230	ILE	0	-0.036	-0.024	23.399	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	231	TYR	0	-0.020	-0.018	18.650	0.012	0.012	0.000	0.000	0.000	0.000
197	A	232	ASN	0	-0.037	-0.016	20.523	0.001	0.001	0.000	0.000	0.000	0.000
198	A	233	GLY	0	0.011	-0.008	17.645	0.013	0.013	0.000	0.000	0.000	0.000
199	A	234	SER	0	-0.018	-0.006	12.481	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	235	LEU	0	0.009	0.004	7.342	0.005	0.005	0.000	0.000	0.000	0.000
201	A	236	THR	0	-0.053	-0.042	10.505	0.081	0.081	0.000	0.000	0.000	0.000
202	A	237	SER	0	0.016	0.005	6.430	0.201	0.201	0.000	0.000	0.000	0.000
203	A	238	PRO	0	-0.003	0.022	3.867	-0.693	-0.503	0.000	-0.028	-0.162	0.000
204	A	239	PRO	0	-0.022	-0.022	3.800	-0.364	0.051	0.007	-0.126	-0.296	-0.001
205	A	241	THR	0	0.050	0.017	8.902	-0.054	-0.054	0.000	0.000	0.000	0.000
206	A	242	ASP	-1	-0.726	-0.820	10.922	0.269	0.269	0.000	0.000	0.000	0.000
207	A	243	THR	0	-0.039	-0.017	14.233	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	244	VAL	0	0.022	0.026	12.901	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	245	ASP	-1	-0.838	-0.902	15.995	0.089	0.089	0.000	0.000	0.000	0.000
210	A	246	TRP	0	-0.016	-0.017	13.551	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	247	ILE	0	0.011	0.001	19.431	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	248	VAL	0	0.004	-0.004	20.618	0.001	0.001	0.000	0.000	0.000	0.000
213	A	249	PHE	0	-0.004	-0.004	22.834	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	250	LYS	1	0.864	0.918	25.559	-0.060	-0.060	0.000	0.000	0.000	0.000
215	A	251	ASP	-1	-0.901	-0.937	28.501	0.046	0.046	0.000	0.000	0.000	0.000
216	A	252	THR	0	-0.076	-0.055	26.535	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	253	VAL	0	-0.013	-0.002	25.254	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	254	SER	0	-0.014	-0.004	26.917	0.006	0.006	0.000	0.000	0.000	0.000
219	A	255	ILE	0	0.018	0.005	23.090	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	256	SER	0	0.065	0.044	27.414	0.007	0.007	0.000	0.000	0.000	0.000
221	A	257	GLU	-1	-0.863	-0.956	26.795	0.041	0.041	0.000	0.000	0.000	0.000
222	A	258	SER	0	-0.010	-0.007	26.092	0.004	0.004	0.000	0.000	0.000	0.000
223	A	259	GLN	0	0.029	0.017	24.621	0.002	0.002	0.000	0.000	0.000	0.000
224	A	260	LEU	0	-0.014	-0.005	21.221	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	261	ALA	0	0.021	-0.003	21.266	0.008	0.008	0.000	0.000	0.000	0.000
226	A	262	VAL	0	0.048	0.032	19.675	0.003	0.003	0.000	0.000	0.000	0.000
227	A	263	PHE	0	0.010	-0.008	15.727	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	265	GLU	-1	-0.886	-0.932	17.945	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	266	VAL	0	-0.070	-0.018	12.038	-0.039	-0.039	0.000	0.000	0.000	0.000
230	A	267	LEU	0	-0.026	-0.009	13.324	0.045	0.045	0.000	0.000	0.000	0.000
231	A	268	THR	0	-0.086	-0.057	7.481	-0.168	-0.168	0.000	0.000	0.000	0.000
232	A	269	MET	0	0.004	0.006	8.500	0.068	0.068	0.000	0.000	0.000	0.000
233	A	270	GLN	0	0.003	0.000	6.467	0.320	0.320	0.000	0.000	0.000	0.000
234	A	271	GLN	0	-0.002	-0.011	7.516	-0.081	-0.081	0.000	0.000	0.000	0.000
235	A	272	SER	0	-0.058	-0.031	9.467	0.200	0.200	0.000	0.000	0.000	0.000
236	A	273	GLY	0	-0.005	0.002	12.257	-0.033	-0.033	0.000	0.000	0.000	0.000
237	A	274	TYR	0	-0.012	-0.014	13.658	-0.052	-0.052	0.000	0.000	0.000	0.000
238	A	275	VAL	0	0.031	0.022	14.468	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	276	MET	0	-0.010	0.005	8.249	0.004	0.004	0.000	0.000	0.000	0.000
240	A	277	LEU	0	-0.003	-0.004	11.656	0.010	0.010	0.000	0.000	0.000	0.000
241	A	278	MET	0	-0.008	-0.008	11.542	-0.029	-0.029	0.000	0.000	0.000	0.000
242	A	279	ASP	-1	-0.896	-0.940	12.630	0.185	0.185	0.000	0.000	0.000	0.000
243	A	280	TYR	0	0.009	0.008	13.137	-0.040	-0.040	0.000	0.000	0.000	0.000
244	A	281	LEU	0	-0.067	-0.030	9.248	0.083	0.083	0.000	0.000	0.000	0.000
245	A	282	GLN	0	0.035	-0.001	12.520	-0.047	-0.047	0.000	0.000	0.000	0.000
246	A	283	ASN	0	-0.031	-0.008	13.407	0.052	0.052	0.000	0.000	0.000	0.000
247	A	284	ASN	0	-0.019	0.008	10.192	0.066	0.066	0.000	0.000	0.000	0.000
248	A	285	PHE	0	-0.010	0.018	11.686	0.030	0.030	0.000	0.000	0.000	0.000
249	A	286	ARG	1	0.767	0.865	11.763	-0.587	-0.587	0.000	0.000	0.000	0.000
250	A	287	GLU	-1	-0.926	-0.983	13.819	0.325	0.325	0.000	0.000	0.000	0.000
251	A	288	GLN	0	-0.066	-0.046	16.651	0.012	0.012	0.000	0.000	0.000	0.000
252	A	289	GLN	0	-0.089	-0.051	15.929	0.011	0.011	0.000	0.000	0.000	0.000
253	A	290	TYR	0	0.022	0.009	19.220	-0.033	-0.033	0.000	0.000	0.000	0.000
254	A	291	LYS	1	0.969	0.981	21.647	-0.145	-0.145	0.000	0.000	0.000	0.000
255	A	292	PHE	0	-0.006	0.000	20.732	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	293	SER	0	-0.021	-0.011	25.228	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	294	ARG	1	0.785	0.906	18.859	-0.244	-0.244	0.000	0.000	0.000	0.000
258	A	295	GLN	0	0.023	0.014	25.864	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	296	VAL	0	0.002	0.005	25.168	0.004	0.004	0.000	0.000	0.000	0.000
260	A	297	PHE	0	-0.016	0.004	27.421	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	298	SER	0	0.034	0.013	28.393	0.002	0.002	0.000	0.000	0.000	0.000
262	A	299	SER	0	-0.015	-0.015	30.669	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	300	TYR	0	-0.010	-0.011	32.310	0.003	0.003	0.000	0.000	0.000	0.000
264	A	301	THR	0	0.017	0.015	34.658	-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)