FMO DATABASE

FMODB ID: 6NRLZ

Calculation Name: 4FQ1-L-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 4FQ1

Chain ID: L

ChEMBL ID:

UniProt ID:

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:

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1930993.771527
FMO2-HF: Nuclear repulsion	1853440.89019
FMO2-HF: Total energy	-77552.881336
FMO2-MP2: Total energy	-77780.598985

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(L:9:SER)

Summations of interaction energy for fragment #1(L:9:SER)

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.
-3.112	0.067000000000001	0.502	-1.609	-2.072	-0.01

Interaction energy analysis for fragmet #1(L:9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.050

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	L	11	ILE	0	0.002	0.002	3.782	-0.236	0.811	-0.010	-0.455	-0.582	0.001
4	L	12	SER	0	-0.010	-0.017	6.167	0.463	0.463	0.000	0.000	0.000	0.000
5	L	13	VAL	0	-0.007	0.006	9.686	0.040	0.040	0.000	0.000	0.000	0.000
6	L	14	ALA	0	0.002	0.011	12.451	0.024	0.024	0.000	0.000	0.000	0.000
7	L	15	PRO	0	0.005	-0.009	16.146	0.007	0.007	0.000	0.000	0.000	0.000
8	L	16	GLY	0	-0.038	-0.012	18.766	0.021	0.021	0.000	0.000	0.000	0.000
9	L	17	GLU	-1	-0.926	-0.945	15.061	-0.336	-0.336	0.000	0.000	0.000	0.000
10	L	18	THR	0	-0.081	-0.059	15.275	0.002	0.002	0.000	0.000	0.000	0.000
11	L	19	ALA	0	0.031	0.036	9.927	-0.040	-0.040	0.000	0.000	0.000	0.000
12	L	20	ARG	1	0.896	0.926	9.619	0.114	0.114	0.000	0.000	0.000	0.000
13	L	21	ILE	0	0.041	0.034	4.602	0.030	0.054	-0.001	-0.003	-0.020	0.000
14	L	22	SER	0	-0.024	-0.010	5.753	-0.194	-0.194	0.000	0.000	0.000	0.000
15	L	23	CYS	0	-0.109	-0.047	5.744	0.343	0.343	0.000	0.000	0.000	0.000
16	L	24	GLY	0	0.005	-0.011	7.918	-0.045	-0.045	0.000	0.000	0.000	0.000
17	L	25	GLU	-1	-0.893	-0.940	9.850	0.357	0.357	0.000	0.000	0.000	0.000
18	L	26	LYS	1	0.907	0.955	12.183	-0.339	-0.339	0.000	0.000	0.000	0.000
19	L	27	SER	0	-0.004	0.000	14.640	-0.011	-0.011	0.000	0.000	0.000	0.000
20	L	28	LEU	0	-0.048	-0.023	17.691	0.002	0.002	0.000	0.000	0.000	0.000
21	L	29	GLY	0	-0.026	-0.023	21.064	-0.010	-0.010	0.000	0.000	0.000	0.000
22	L	30	SER	0	0.027	0.012	21.962	0.006	0.006	0.000	0.000	0.000	0.000
23	L	31	ARG	1	0.814	0.902	13.995	-0.168	-0.168	0.000	0.000	0.000	0.000
24	L	32	ALA	0	0.024	0.023	20.267	-0.008	-0.008	0.000	0.000	0.000	0.000
25	L	33	VAL	0	-0.037	-0.008	13.875	0.000	0.000	0.000	0.000	0.000	0.000
26	L	34	GLN	0	0.003	0.009	16.630	-0.011	-0.011	0.000	0.000	0.000	0.000
27	L	35	TRP	0	0.031	-0.002	8.758	-0.003	-0.003	0.000	0.000	0.000	0.000
28	L	36	TYR	0	-0.002	-0.012	13.027	0.018	0.018	0.000	0.000	0.000	0.000
29	L	37	GLN	0	0.011	0.005	12.482	-0.030	-0.030	0.000	0.000	0.000	0.000
30	L	38	HIS	0	-0.018	-0.010	12.942	0.047	0.047	0.000	0.000	0.000	0.000
31	L	39	ARG	1	0.947	0.974	13.786	0.191	0.191	0.000	0.000	0.000	0.000
32	L	40	ALA	0	0.059	0.032	16.116	0.026	0.026	0.000	0.000	0.000	0.000
33	L	41	GLY	0	-0.007	-0.015	17.236	0.016	0.016	0.000	0.000	0.000	0.000
34	L	42	GLN	0	-0.036	-0.014	19.107	0.014	0.014	0.000	0.000	0.000	0.000
35	L	43	ALA	0	0.007	0.007	19.054	-0.005	-0.005	0.000	0.000	0.000	0.000
36	L	44	PRO	0	0.018	-0.001	16.264	-0.013	-0.013	0.000	0.000	0.000	0.000
37	L	45	SER	0	-0.018	0.002	17.295	0.026	0.026	0.000	0.000	0.000	0.000
38	L	46	LEU	0	-0.025	-0.011	17.298	-0.022	-0.022	0.000	0.000	0.000	0.000
39	L	47	ILE	0	-0.004	-0.010	13.662	0.004	0.004	0.000	0.000	0.000	0.000
40	L	48	ILE	0	-0.018	-0.012	16.112	0.007	0.007	0.000	0.000	0.000	0.000
41	L	49	TYR	0	0.004	-0.007	18.077	-0.001	-0.001	0.000	0.000	0.000	0.000
42	L	50	ASN	0	0.003	0.012	20.192	0.009	0.009	0.000	0.000	0.000	0.000
43	L	51	ASN	0	-0.015	-0.001	18.171	0.010	0.010	0.000	0.000	0.000	0.000
44	L	52	GLN	0	-0.102	-0.085	17.766	-0.002	-0.002	0.000	0.000	0.000	0.000
45	L	53	ASP	-1	-0.835	-0.890	20.005	-0.036	-0.036	0.000	0.000	0.000	0.000
46	L	54	ARG	1	0.899	0.932	20.145	0.083	0.083	0.000	0.000	0.000	0.000
47	L	55	PRO	0	-0.018	0.011	21.319	0.008	0.008	0.000	0.000	0.000	0.000
48	L	56	SER	0	0.038	0.001	24.189	-0.007	-0.007	0.000	0.000	0.000	0.000
49	L	57	GLY	0	-0.008	0.001	25.679	-0.001	-0.001	0.000	0.000	0.000	0.000
50	L	58	ILE	0	-0.061	-0.012	19.594	-0.013	-0.013	0.000	0.000	0.000	0.000
51	L	59	PRO	0	-0.009	0.007	20.384	0.013	0.013	0.000	0.000	0.000	0.000
52	L	60	GLU	-1	-0.907	-0.984	21.108	-0.088	-0.088	0.000	0.000	0.000	0.000
53	L	61	ARG	1	0.785	0.899	18.096	0.239	0.239	0.000	0.000	0.000	0.000
54	L	62	PHE	0	0.051	0.042	14.418	-0.023	-0.023	0.000	0.000	0.000	0.000
55	L	63	SER	0	0.015	-0.010	16.023	0.022	0.022	0.000	0.000	0.000	0.000
56	L	64	GLY	0	0.048	0.047	14.909	-0.009	-0.009	0.000	0.000	0.000	0.000
57	L	65	SER	0	-0.009	-0.012	15.228	0.006	0.006	0.000	0.000	0.000	0.000
58	L	66	PRO	0	0.022	0.014	16.922	-0.003	-0.003	0.000	0.000	0.000	0.000
59	L	66	ASP	-1	-0.871	-0.942	18.667	0.064	0.064	0.000	0.000	0.000	0.000
60	L	66	SER	0	-0.039	0.014	20.503	0.004	0.004	0.000	0.000	0.000	0.000
61	L	66	PRO	0	0.000	-0.025	20.999	-0.006	-0.006	0.000	0.000	0.000	0.000
62	L	67	PHE	0	0.026	0.000	20.517	0.008	0.008	0.000	0.000	0.000	0.000
63	L	68	GLY	0	0.013	0.021	18.361	0.000	0.000	0.000	0.000	0.000	0.000
64	L	69	THR	0	-0.048	-0.025	15.895	0.031	0.031	0.000	0.000	0.000	0.000
65	L	70	THR	0	0.026	-0.001	9.504	-0.010	-0.010	0.000	0.000	0.000	0.000
66	L	71	ALA	0	-0.006	0.019	11.666	-0.029	-0.029	0.000	0.000	0.000	0.000
67	L	72	THR	0	-0.009	-0.021	9.973	0.124	0.124	0.000	0.000	0.000	0.000
68	L	73	LEU	0	-0.016	0.016	10.062	-0.037	-0.037	0.000	0.000	0.000	0.000
69	L	74	THR	0	-0.030	-0.032	10.858	0.002	0.002	0.000	0.000	0.000	0.000
70	L	75	ILE	0	0.016	0.023	12.157	0.015	0.015	0.000	0.000	0.000	0.000
71	L	76	THR	0	0.004	-0.014	14.780	-0.029	-0.029	0.000	0.000	0.000	0.000
72	L	77	SER	0	0.004	-0.012	17.680	-0.003	-0.003	0.000	0.000	0.000	0.000
73	L	78	VAL	0	-0.001	0.023	14.246	0.007	0.007	0.000	0.000	0.000	0.000
74	L	79	GLU	-1	-0.888	-0.953	17.242	-0.183	-0.183	0.000	0.000	0.000	0.000
75	L	80	ALA	0	0.054	0.020	17.573	-0.030	-0.030	0.000	0.000	0.000	0.000
76	L	81	GLY	0	0.013	0.018	17.631	-0.025	-0.025	0.000	0.000	0.000	0.000
77	L	82	ASP	-1	-0.806	-0.893	14.542	-0.301	-0.301	0.000	0.000	0.000	0.000
78	L	83	GLU	-1	-0.769	-0.866	13.068	-0.536	-0.536	0.000	0.000	0.000	0.000
79	L	84	ALA	0	-0.058	-0.024	11.863	0.096	0.096	0.000	0.000	0.000	0.000
80	L	85	ASP	-1	-0.805	-0.849	8.942	-0.892	-0.892	0.000	0.000	0.000	0.000
81	L	86	TYR	0	-0.038	-0.056	7.954	0.302	0.302	0.000	0.000	0.000	0.000
82	L	87	TYR	0	0.005	0.019	7.640	-0.131	-0.131	0.000	0.000	0.000	0.000
83	L	89	HIS	0	-0.032	-0.031	11.810	0.008	0.008	0.000	0.000	0.000	0.000
84	L	90	ILE	0	-0.014	-0.014	12.690	-0.001	-0.001	0.000	0.000	0.000	0.000
85	L	91	TRP	0	0.016	0.015	16.017	0.011	0.011	0.000	0.000	0.000	0.000
86	L	92	ASP	-1	-0.674	-0.860	18.954	0.116	0.116	0.000	0.000	0.000	0.000
87	L	93	SER	0	-0.002	0.007	20.949	0.000	0.000	0.000	0.000	0.000	0.000
88	L	94	ARG	1	0.900	0.947	23.071	-0.099	-0.099	0.000	0.000	0.000	0.000
89	L	95	VAL	0	-0.034	-0.022	18.957	0.008	0.008	0.000	0.000	0.000	0.000
90	L	95	PRO	0	-0.007	0.008	21.820	-0.010	-0.010	0.000	0.000	0.000	0.000
91	L	95	THR	0	-0.008	-0.006	20.908	0.008	0.008	0.000	0.000	0.000	0.000
92	L	95	LYS	1	0.964	0.997	11.586	-0.119	-0.119	0.000	0.000	0.000	0.000
93	L	96	TRP	0	0.026	0.005	18.607	-0.017	-0.017	0.000	0.000	0.000	0.000
94	L	97	VAL	0	-0.005	0.014	13.353	-0.014	-0.014	0.000	0.000	0.000	0.000
95	L	98	PHE	0	0.012	0.002	12.435	0.016	0.016	0.000	0.000	0.000	0.000
96	L	99	GLY	0	-0.035	-0.030	9.957	0.044	0.044	0.000	0.000	0.000	0.000
97	L	100	GLY	0	0.012	0.001	5.654	0.001	0.001	0.000	0.000	0.000	0.000
98	L	101	GLY	0	0.021	-0.003	6.612	0.129	0.129	0.000	0.000	0.000	0.000
99	L	102	THR	0	-0.029	-0.010	2.387	-3.112	-1.100	0.514	-1.138	-1.388	-0.011
100	L	103	THR	0	0.019	-0.004	4.542	0.677	0.773	-0.001	-0.013	-0.082	0.000
101	L	104	LEU	0	-0.089	-0.035	6.811	-0.553	-0.553	0.000	0.000	0.000	0.000
102	L	105	THR	0	-0.004	-0.004	9.237	0.296	0.296	0.000	0.000	0.000	0.000
103	L	106	VAL	0	-0.045	-0.027	11.697	-0.037	-0.037	0.000	0.000	0.000	0.000
104	L	107	LEU	0	0.002	-0.015	12.880	0.063	0.063	0.000	0.000	0.000	0.000
105	L	108	GLY	0	0.010	-0.005	15.758	0.027	0.027	0.000	0.000	0.000	0.000
106	L	109	GLN	0	-0.033	0.001	17.165	0.064	0.064	0.000	0.000	0.000	0.000
107	L	110	PRO	0	-0.007	0.001	20.995	0.005	0.005	0.000	0.000	0.000	0.000
108	L	111	LYS	1	0.943	0.973	23.816	0.118	0.118	0.000	0.000	0.000	0.000
109	L	112	ALA	0	-0.062	-0.032	24.854	0.009	0.009	0.000	0.000	0.000	0.000
110	L	113	ALA	0	0.014	0.003	26.306	-0.002	-0.002	0.000	0.000	0.000	0.000
111	L	114	PRO	0	0.023	0.020	27.608	0.000	0.000	0.000	0.000	0.000	0.000
112	L	115	SER	0	-0.030	-0.003	29.068	0.008	0.008	0.000	0.000	0.000	0.000
113	L	116	VAL	0	0.008	-0.017	31.376	0.001	0.001	0.000	0.000	0.000	0.000
114	L	117	THR	0	-0.020	-0.017	33.473	0.003	0.003	0.000	0.000	0.000	0.000
115	L	118	LEU	0	-0.023	-0.006	35.565	0.000	0.000	0.000	0.000	0.000	0.000
116	L	119	PHE	0	-0.008	-0.005	37.039	0.001	0.001	0.000	0.000	0.000	0.000
117	L	120	PRO	0	0.004	0.004	40.048	0.001	0.001	0.000	0.000	0.000	0.000
118	L	121	PRO	0	0.034	0.027	42.553	-0.001	-0.001	0.000	0.000	0.000	0.000
119	L	122	SER	0	0.040	0.019	43.651	0.000	0.000	0.000	0.000	0.000	0.000
120	L	123	SER	0	0.021	-0.017	45.750	0.001	0.001	0.000	0.000	0.000	0.000
121	L	124	GLU	-1	-0.923	-0.953	46.809	-0.014	-0.014	0.000	0.000	0.000	0.000
122	L	125	GLU	-1	-0.816	-0.891	41.542	-0.012	-0.012	0.000	0.000	0.000	0.000
123	L	126	LEU	0	-0.032	-0.027	45.911	0.002	0.002	0.000	0.000	0.000	0.000
124	L	127	GLN	0	-0.022	0.010	48.344	0.001	0.001	0.000	0.000	0.000	0.000
125	L	128	ALA	0	-0.086	-0.032	46.858	0.001	0.001	0.000	0.000	0.000	0.000
126	L	129	ASN	0	-0.067	-0.043	47.871	0.001	0.001	0.000	0.000	0.000	0.000
127	L	130	LYS	1	0.936	0.957	42.194	0.004	0.004	0.000	0.000	0.000	0.000
128	L	131	ALA	0	0.013	-0.003	43.424	-0.001	-0.001	0.000	0.000	0.000	0.000
129	L	132	THR	0	-0.003	0.000	37.307	0.002	0.002	0.000	0.000	0.000	0.000
130	L	133	LEU	0	-0.049	-0.006	38.319	-0.002	-0.002	0.000	0.000	0.000	0.000
131	L	134	VAL	0	0.020	0.014	34.626	0.000	0.000	0.000	0.000	0.000	0.000
132	L	135	CYS	0	-0.081	-0.023	32.995	-0.002	-0.002	0.000	0.000	0.000	0.000
133	L	136	LEU	0	0.000	-0.009	31.235	-0.001	-0.001	0.000	0.000	0.000	0.000
134	L	137	ILE	0	0.013	0.013	27.471	-0.001	-0.001	0.000	0.000	0.000	0.000
135	L	138	SER	0	0.015	0.004	27.170	-0.005	-0.005	0.000	0.000	0.000	0.000
136	L	139	ASP	-1	-0.837	-0.930	25.961	-0.111	-0.111	0.000	0.000	0.000	0.000
137	L	140	PHE	0	-0.025	-0.002	22.219	0.001	0.001	0.000	0.000	0.000	0.000
138	L	141	TYR	0	0.024	-0.005	16.814	-0.004	-0.004	0.000	0.000	0.000	0.000
139	L	142	PRO	0	0.080	0.030	18.654	0.010	0.010	0.000	0.000	0.000	0.000
140	L	143	GLY	0	0.048	0.025	18.473	0.021	0.021	0.000	0.000	0.000	0.000
141	L	144	ALA	0	-0.024	-0.001	18.890	0.020	0.020	0.000	0.000	0.000	0.000
142	L	145	VAL	0	0.019	0.006	20.434	-0.001	-0.001	0.000	0.000	0.000	0.000
143	L	146	THR	0	-0.057	-0.018	23.800	0.011	0.011	0.000	0.000	0.000	0.000
144	L	147	VAL	0	0.053	0.019	26.402	-0.004	-0.004	0.000	0.000	0.000	0.000
145	L	148	ALA	0	-0.088	-0.041	29.568	0.007	0.007	0.000	0.000	0.000	0.000
146	L	149	TRP	0	0.065	0.024	32.632	-0.003	-0.003	0.000	0.000	0.000	0.000
147	L	150	LYS	1	0.888	0.944	36.014	0.023	0.023	0.000	0.000	0.000	0.000
148	L	151	ALA	0	0.070	0.046	39.572	-0.001	-0.001	0.000	0.000	0.000	0.000
149	L	152	ASP	-1	-0.830	-0.939	42.911	-0.014	-0.014	0.000	0.000	0.000	0.000
150	L	153	SER	0	-0.008	-0.016	43.176	-0.002	-0.002	0.000	0.000	0.000	0.000
151	L	154	SER	0	-0.032	-0.010	42.321	0.000	0.000	0.000	0.000	0.000	0.000
152	L	155	PRO	0	-0.047	-0.023	37.327	-0.001	-0.001	0.000	0.000	0.000	0.000
153	L	156	VAL	0	0.022	0.018	37.542	0.003	0.003	0.000	0.000	0.000	0.000
154	L	157	LYS	1	0.918	0.946	31.200	0.009	0.009	0.000	0.000	0.000	0.000
155	L	158	ALA	0	0.023	0.009	34.412	0.002	0.002	0.000	0.000	0.000	0.000
156	L	159	GLY	0	0.066	0.027	35.856	-0.002	-0.002	0.000	0.000	0.000	0.000
157	L	160	VAL	0	-0.047	-0.017	31.040	-0.003	-0.003	0.000	0.000	0.000	0.000
158	L	161	GLU	-1	-0.897	-0.931	29.970	0.010	0.010	0.000	0.000	0.000	0.000
159	L	162	THR	0	0.002	0.021	25.963	-0.008	-0.008	0.000	0.000	0.000	0.000
160	L	163	THR	0	0.008	0.024	24.179	0.004	0.004	0.000	0.000	0.000	0.000
161	L	164	THR	0	-0.018	-0.017	18.001	0.004	0.004	0.000	0.000	0.000	0.000
162	L	165	PRO	0	-0.032	-0.007	19.380	-0.004	-0.004	0.000	0.000	0.000	0.000
163	L	166	SER	0	-0.013	0.002	18.671	-0.007	-0.007	0.000	0.000	0.000	0.000
164	L	167	LYS	1	0.845	0.922	15.253	0.379	0.379	0.000	0.000	0.000	0.000
165	L	168	GLN	0	-0.018	-0.048	18.678	0.019	0.019	0.000	0.000	0.000	0.000
166	L	169	SER	0	0.034	0.002	19.992	-0.019	-0.019	0.000	0.000	0.000	0.000
167	L	170	ASN	0	-0.058	0.002	20.960	-0.023	-0.023	0.000	0.000	0.000	0.000
168	L	171	ASN	0	-0.007	-0.021	18.202	0.003	0.003	0.000	0.000	0.000	0.000
169	L	172	LYS	1	0.907	0.979	19.832	0.129	0.129	0.000	0.000	0.000	0.000
170	L	173	TYR	0	-0.015	0.005	15.130	-0.023	-0.023	0.000	0.000	0.000	0.000
171	L	174	ALA	0	0.019	0.016	21.902	0.010	0.010	0.000	0.000	0.000	0.000
172	L	175	ALA	0	-0.033	-0.028	23.360	-0.001	-0.001	0.000	0.000	0.000	0.000
173	L	176	SER	0	-0.006	-0.004	25.648	0.002	0.002	0.000	0.000	0.000	0.000
174	L	177	SER	0	-0.026	-0.058	28.306	0.004	0.004	0.000	0.000	0.000	0.000
175	L	178	TYR	0	0.023	0.019	30.428	-0.002	-0.002	0.000	0.000	0.000	0.000
176	L	179	LEU	0	-0.005	0.013	33.881	0.003	0.003	0.000	0.000	0.000	0.000
177	L	180	SER	0	0.008	0.002	36.686	-0.001	-0.001	0.000	0.000	0.000	0.000
178	L	181	LEU	0	-0.045	-0.033	38.939	0.001	0.001	0.000	0.000	0.000	0.000
179	L	182	THR	0	0.040	0.022	42.528	0.000	0.000	0.000	0.000	0.000	0.000
180	L	183	PRO	0	0.039	0.001	45.888	-0.001	-0.001	0.000	0.000	0.000	0.000
181	L	184	GLU	-1	-0.968	-0.989	48.338	-0.004	-0.004	0.000	0.000	0.000	0.000
182	L	185	GLN	0	0.058	0.029	44.349	-0.001	-0.001	0.000	0.000	0.000	0.000
183	L	186	TRP	0	0.010	0.004	43.896	-0.001	-0.001	0.000	0.000	0.000	0.000
184	L	187	LYS	1	0.936	0.958	46.450	0.009	0.009	0.000	0.000	0.000	0.000
185	L	188	SER	0	-0.058	-0.002	48.457	0.000	0.000	0.000	0.000	0.000	0.000
186	L	189	HIS	0	-0.048	-0.020	45.998	0.000	0.000	0.000	0.000	0.000	0.000
187	L	190	ARG	1	0.941	0.966	48.507	0.012	0.012	0.000	0.000	0.000	0.000
188	L	191	SER	0	-0.047	-0.018	45.594	-0.002	-0.002	0.000	0.000	0.000	0.000
189	L	192	TYR	0	0.043	0.017	40.999	0.002	0.002	0.000	0.000	0.000	0.000
190	L	193	SER	0	0.026	0.010	39.487	-0.002	-0.002	0.000	0.000	0.000	0.000
191	L	195	GLN	0	-0.069	-0.065	34.215	-0.003	-0.003	0.000	0.000	0.000	0.000
192	L	196	VAL	0	0.036	0.022	28.537	0.001	0.001	0.000	0.000	0.000	0.000
193	L	197	THR	0	-0.020	-0.010	27.795	-0.002	-0.002	0.000	0.000	0.000	0.000
194	L	198	HIS	0	-0.034	-0.045	23.035	0.010	0.010	0.000	0.000	0.000	0.000
195	L	199	GLU	-1	-0.908	-0.961	22.067	-0.157	-0.157	0.000	0.000	0.000	0.000
196	L	200	GLY	0	-0.020	-0.009	25.727	0.001	0.001	0.000	0.000	0.000	0.000
197	L	201	SER	0	-0.034	-0.006	28.695	0.008	0.008	0.000	0.000	0.000	0.000
198	L	202	THR	0	0.024	0.010	30.398	-0.002	-0.002	0.000	0.000	0.000	0.000
199	L	203	VAL	0	-0.008	-0.002	32.120	0.002	0.002	0.000	0.000	0.000	0.000
200	L	204	GLU	-1	-0.843	-0.910	34.608	-0.030	-0.030	0.000	0.000	0.000	0.000
201	L	205	LYS	1	0.873	0.956	36.601	0.048	0.048	0.000	0.000	0.000	0.000
202	L	206	THR	0	0.041	0.002	38.873	0.001	0.001	0.000	0.000	0.000	0.000
203	L	207	VAL	0	-0.028	-0.001	41.741	-0.001	-0.001	0.000	0.000	0.000	0.000
204	L	208	ALA	0	0.031	0.000	44.102	0.001	0.001	0.000	0.000	0.000	0.000
205	L	209	PRO	0	-0.026	0.010	47.441	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:9:SER)