FMO DATABASE

FMODB ID: R9KN8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1931694.060685
FMO2-HF: Nuclear repulsion	1854140.019809
FMO2-HF: Total energy	-77554.040875
FMO2-MP2: Total energy	-77781.874019

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.
-0.13	2.07	0.011	-0.952	-1.258	0.003

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 : -0.021 / q_NPA : -0.019

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	-0.027	-0.008	3.867	0.075	1.597	-0.010	-0.735	-0.777	0.004
4	L	12	SER	0	-0.021	-0.024	6.503	0.756	0.756	0.000	0.000	0.000	0.000
5	L	13	VAL	0	-0.009	0.009	10.005	0.082	0.082	0.000	0.000	0.000	0.000
6	L	14	ALA	0	-0.008	-0.002	12.794	0.037	0.037	0.000	0.000	0.000	0.000
7	L	15	PRO	0	-0.011	-0.017	16.605	-0.041	-0.041	0.000	0.000	0.000	0.000
8	L	16	GLY	0	-0.025	-0.010	19.242	0.065	0.065	0.000	0.000	0.000	0.000
9	L	17	GLU	-1	-0.875	-0.922	14.706	-0.748	-0.748	0.000	0.000	0.000	0.000
10	L	18	THR	0	-0.062	-0.052	14.359	0.042	0.042	0.000	0.000	0.000	0.000
11	L	19	ALA	0	0.033	0.049	10.517	-0.045	-0.045	0.000	0.000	0.000	0.000
12	L	20	ARG	1	0.882	0.911	9.623	1.061	1.061	0.000	0.000	0.000	0.000
13	L	21	ILE	0	0.048	0.037	5.266	-0.485	-0.485	0.000	0.000	0.000	0.000
14	L	22	SER	0	0.003	0.002	5.986	0.630	0.630	0.000	0.000	0.000	0.000
15	L	23	CYS	0	-0.098	-0.032	5.865	-0.335	-0.335	0.000	0.000	0.000	0.000
16	L	24	GLY	0	0.028	0.009	8.270	0.172	0.172	0.000	0.000	0.000	0.000
17	L	25	GLU	-1	-0.801	-0.887	10.195	0.126	0.126	0.000	0.000	0.000	0.000
18	L	26	LYS	1	0.860	0.919	12.774	-0.388	-0.388	0.000	0.000	0.000	0.000
19	L	27	SER	0	0.019	0.005	14.980	0.038	0.038	0.000	0.000	0.000	0.000
20	L	28	LEU	0	-0.021	-0.012	18.032	0.042	0.042	0.000	0.000	0.000	0.000
21	L	29	GLY	0	0.003	0.008	21.362	0.014	0.014	0.000	0.000	0.000	0.000
22	L	30	SER	0	0.014	0.003	21.807	-0.007	-0.007	0.000	0.000	0.000	0.000
23	L	31	ARG	1	0.733	0.845	15.056	0.120	0.120	0.000	0.000	0.000	0.000
24	L	32	ALA	0	0.040	0.036	20.733	-0.003	-0.003	0.000	0.000	0.000	0.000
25	L	33	VAL	0	-0.043	-0.017	14.545	0.003	0.003	0.000	0.000	0.000	0.000
26	L	34	GLN	0	0.018	0.019	17.277	0.001	0.001	0.000	0.000	0.000	0.000
27	L	35	TRP	0	0.019	-0.011	9.107	-0.094	-0.094	0.000	0.000	0.000	0.000
28	L	36	TYR	0	-0.002	-0.011	13.537	0.131	0.131	0.000	0.000	0.000	0.000
29	L	37	GLN	0	0.048	0.029	12.925	-0.102	-0.102	0.000	0.000	0.000	0.000
30	L	38	HIS	0	-0.007	-0.008	13.400	0.121	0.121	0.000	0.000	0.000	0.000
31	L	39	ARG	1	0.852	0.918	14.060	0.677	0.677	0.000	0.000	0.000	0.000
32	L	40	ALA	0	0.063	0.031	16.317	0.073	0.073	0.000	0.000	0.000	0.000
33	L	41	GLY	0	0.032	0.018	17.501	0.051	0.051	0.000	0.000	0.000	0.000
34	L	42	GLN	0	-0.010	0.013	19.485	0.018	0.018	0.000	0.000	0.000	0.000
35	L	43	ALA	0	0.021	0.009	19.566	-0.014	-0.014	0.000	0.000	0.000	0.000
36	L	44	PRO	0	-0.003	-0.009	16.566	-0.045	-0.045	0.000	0.000	0.000	0.000
37	L	45	SER	0	-0.033	-0.008	17.459	0.078	0.078	0.000	0.000	0.000	0.000
38	L	46	LEU	0	-0.019	-0.011	17.573	-0.080	-0.080	0.000	0.000	0.000	0.000
39	L	47	ILE	0	-0.019	-0.015	14.229	0.024	0.024	0.000	0.000	0.000	0.000
40	L	48	ILE	0	-0.017	-0.004	16.183	0.016	0.016	0.000	0.000	0.000	0.000
41	L	49	TYR	0	0.016	-0.005	18.779	-0.013	-0.013	0.000	0.000	0.000	0.000
42	L	50	ASN	0	-0.030	-0.026	20.887	0.015	0.015	0.000	0.000	0.000	0.000
43	L	51	ASN	0	-0.027	-0.022	18.324	0.013	0.013	0.000	0.000	0.000	0.000
44	L	52	GLN	0	-0.079	-0.063	17.879	-0.033	-0.033	0.000	0.000	0.000	0.000
45	L	53	ASP	-1	-0.830	-0.874	20.139	-0.299	-0.299	0.000	0.000	0.000	0.000
46	L	54	ARG	1	0.799	0.865	20.867	0.408	0.408	0.000	0.000	0.000	0.000
47	L	55	PRO	0	-0.011	0.005	22.002	0.041	0.041	0.000	0.000	0.000	0.000
48	L	56	SER	0	0.003	-0.013	24.887	-0.020	-0.020	0.000	0.000	0.000	0.000
49	L	57	GLY	0	0.015	0.012	26.378	0.008	0.008	0.000	0.000	0.000	0.000
50	L	58	ILE	0	-0.051	-0.004	20.344	-0.024	-0.024	0.000	0.000	0.000	0.000
51	L	59	PRO	0	-0.003	0.008	21.523	0.035	0.035	0.000	0.000	0.000	0.000
52	L	60	GLU	-1	-0.816	-0.916	21.859	-0.426	-0.426	0.000	0.000	0.000	0.000
53	L	61	ARG	1	0.713	0.823	17.870	0.747	0.747	0.000	0.000	0.000	0.000
54	L	62	PHE	0	0.008	0.020	15.234	-0.093	-0.093	0.000	0.000	0.000	0.000
55	L	63	SER	0	0.017	0.006	16.600	0.100	0.100	0.000	0.000	0.000	0.000
56	L	64	GLY	0	0.051	0.027	15.284	-0.135	-0.135	0.000	0.000	0.000	0.000
57	L	65	SER	0	-0.012	0.011	14.874	0.038	0.038	0.000	0.000	0.000	0.000
58	L	66	PRO	0	0.035	0.019	16.680	-0.003	-0.003	0.000	0.000	0.000	0.000
59	L	66	ASP	-1	-0.818	-0.893	18.358	-0.171	-0.171	0.000	0.000	0.000	0.000
60	L	66	SER	0	-0.039	-0.014	20.320	0.039	0.039	0.000	0.000	0.000	0.000
61	L	66	PRO	0	0.000	-0.010	20.987	-0.020	-0.020	0.000	0.000	0.000	0.000
62	L	67	PHE	0	0.024	0.012	20.243	-0.010	-0.010	0.000	0.000	0.000	0.000
63	L	68	GLY	0	0.024	0.026	18.692	0.017	0.017	0.000	0.000	0.000	0.000
64	L	69	THR	0	-0.046	-0.037	15.687	0.055	0.055	0.000	0.000	0.000	0.000
65	L	70	THR	0	-0.018	-0.006	9.267	0.067	0.067	0.000	0.000	0.000	0.000
66	L	71	ALA	0	0.023	0.031	12.333	-0.042	-0.042	0.000	0.000	0.000	0.000
67	L	72	THR	0	-0.016	-0.036	9.753	-0.052	-0.052	0.000	0.000	0.000	0.000
68	L	73	LEU	0	0.009	0.034	10.474	0.185	0.185	0.000	0.000	0.000	0.000
69	L	74	THR	0	-0.029	-0.028	11.088	-0.187	-0.187	0.000	0.000	0.000	0.000
70	L	75	ILE	0	0.011	0.023	12.311	0.106	0.106	0.000	0.000	0.000	0.000
71	L	76	THR	0	0.019	-0.015	15.075	-0.046	-0.046	0.000	0.000	0.000	0.000
72	L	77	SER	0	0.002	-0.004	17.792	0.013	0.013	0.000	0.000	0.000	0.000
73	L	78	VAL	0	-0.021	0.007	14.415	0.021	0.021	0.000	0.000	0.000	0.000
74	L	79	GLU	-1	-0.826	-0.898	17.683	-0.510	-0.510	0.000	0.000	0.000	0.000
75	L	80	ALA	0	0.053	0.013	18.268	-0.085	-0.085	0.000	0.000	0.000	0.000
76	L	81	GLY	0	0.014	0.016	18.466	-0.053	-0.053	0.000	0.000	0.000	0.000
77	L	82	ASP	-1	-0.739	-0.837	14.911	-0.938	-0.938	0.000	0.000	0.000	0.000
78	L	83	GLU	-1	-0.740	-0.844	13.801	-1.254	-1.254	0.000	0.000	0.000	0.000
79	L	84	ALA	0	-0.042	-0.023	12.696	0.203	0.203	0.000	0.000	0.000	0.000
80	L	85	ASP	-1	-0.802	-0.865	9.373	-2.186	-2.186	0.000	0.000	0.000	0.000
81	L	86	TYR	0	-0.059	-0.048	8.508	0.610	0.610	0.000	0.000	0.000	0.000
82	L	87	TYR	0	0.004	0.021	8.092	-0.397	-0.397	0.000	0.000	0.000	0.000
83	L	89	HIS	0	-0.010	-0.002	12.278	0.055	0.055	0.000	0.000	0.000	0.000
84	L	90	ILE	0	-0.018	-0.011	12.795	0.025	0.025	0.000	0.000	0.000	0.000
85	L	91	TRP	0	0.025	0.016	16.207	0.074	0.074	0.000	0.000	0.000	0.000
86	L	92	ASP	-1	-0.704	-0.856	19.373	-0.044	-0.044	0.000	0.000	0.000	0.000
87	L	93	SER	0	0.001	-0.007	21.355	0.023	0.023	0.000	0.000	0.000	0.000
88	L	94	ARG	1	0.811	0.893	23.522	-0.049	-0.049	0.000	0.000	0.000	0.000
89	L	95	VAL	0	-0.015	-0.004	18.976	0.034	0.034	0.000	0.000	0.000	0.000
90	L	95	PRO	0	-0.007	0.007	22.103	-0.024	-0.024	0.000	0.000	0.000	0.000
91	L	95	THR	0	-0.009	-0.015	21.112	-0.005	-0.005	0.000	0.000	0.000	0.000
92	L	95	LYS	1	0.929	0.966	12.673	0.043	0.043	0.000	0.000	0.000	0.000
93	L	96	TRP	0	-0.007	-0.013	17.991	-0.056	-0.056	0.000	0.000	0.000	0.000
94	L	97	VAL	0	-0.009	0.006	13.398	-0.012	-0.012	0.000	0.000	0.000	0.000
95	L	98	PHE	0	-0.018	-0.009	12.499	0.031	0.031	0.000	0.000	0.000	0.000
96	L	99	GLY	0	0.003	0.003	9.688	0.104	0.104	0.000	0.000	0.000	0.000
97	L	100	GLY	0	0.008	-0.016	5.811	-0.057	-0.057	0.000	0.000	0.000	0.000
98	L	101	GLY	0	0.004	-0.017	6.444	0.269	0.269	0.000	0.000	0.000	0.000
99	L	102	THR	0	-0.058	-0.016	3.036	0.092	0.691	0.022	-0.215	-0.406	-0.001
100	L	103	THR	0	0.018	-0.012	5.151	0.810	0.889	-0.001	-0.002	-0.075	0.000
101	L	104	LEU	0	-0.080	-0.033	7.121	-1.001	-1.001	0.000	0.000	0.000	0.000
102	L	105	THR	0	-0.020	-0.010	9.784	0.510	0.510	0.000	0.000	0.000	0.000
103	L	106	VAL	0	-0.046	-0.031	11.898	-0.049	-0.049	0.000	0.000	0.000	0.000
104	L	107	LEU	0	0.031	0.005	12.935	0.139	0.139	0.000	0.000	0.000	0.000
105	L	108	GLY	0	-0.007	-0.013	16.249	0.036	0.036	0.000	0.000	0.000	0.000
106	L	109	GLN	0	-0.040	-0.013	17.478	0.107	0.107	0.000	0.000	0.000	0.000
107	L	110	PRO	0	-0.019	-0.004	21.326	0.021	0.021	0.000	0.000	0.000	0.000
108	L	111	LYS	1	0.835	0.906	23.899	0.243	0.243	0.000	0.000	0.000	0.000
109	L	112	ALA	0	-0.052	-0.022	24.786	0.021	0.021	0.000	0.000	0.000	0.000
110	L	113	ALA	0	0.035	0.015	26.183	-0.009	-0.009	0.000	0.000	0.000	0.000
111	L	114	PRO	0	-0.008	0.007	27.603	-0.008	-0.008	0.000	0.000	0.000	0.000
112	L	115	SER	0	0.020	0.010	28.975	0.025	0.025	0.000	0.000	0.000	0.000
113	L	116	VAL	0	-0.033	-0.019	31.046	0.002	0.002	0.000	0.000	0.000	0.000
114	L	117	THR	0	-0.012	0.004	32.974	0.012	0.012	0.000	0.000	0.000	0.000
115	L	118	LEU	0	-0.045	-0.016	35.119	-0.003	-0.003	0.000	0.000	0.000	0.000
116	L	119	PHE	0	-0.012	0.000	36.375	0.003	0.003	0.000	0.000	0.000	0.000
117	L	120	PRO	0	0.009	0.003	39.914	0.002	0.002	0.000	0.000	0.000	0.000
118	L	121	PRO	0	0.019	0.029	42.353	-0.004	-0.004	0.000	0.000	0.000	0.000
119	L	122	SER	0	0.022	0.016	43.475	0.002	0.002	0.000	0.000	0.000	0.000
120	L	123	SER	0	0.031	-0.013	45.497	0.003	0.003	0.000	0.000	0.000	0.000
121	L	124	GLU	-1	-0.914	-0.949	46.889	-0.072	-0.072	0.000	0.000	0.000	0.000
122	L	125	GLU	-1	-0.824	-0.906	41.607	-0.070	-0.070	0.000	0.000	0.000	0.000
123	L	126	LEU	0	-0.010	-0.010	45.870	0.005	0.005	0.000	0.000	0.000	0.000
124	L	127	GLN	0	-0.057	-0.021	48.517	0.004	0.004	0.000	0.000	0.000	0.000
125	L	128	ALA	0	-0.046	-0.012	46.791	0.003	0.003	0.000	0.000	0.000	0.000
126	L	129	ASN	0	-0.055	-0.035	47.804	0.001	0.001	0.000	0.000	0.000	0.000
127	L	130	LYS	1	0.930	0.960	42.846	0.054	0.054	0.000	0.000	0.000	0.000
128	L	131	ALA	0	0.021	-0.005	43.443	-0.001	-0.001	0.000	0.000	0.000	0.000
129	L	132	THR	0	0.003	-0.012	37.044	0.004	0.004	0.000	0.000	0.000	0.000
130	L	133	LEU	0	-0.030	0.010	38.598	-0.004	-0.004	0.000	0.000	0.000	0.000
131	L	134	VAL	0	0.008	0.001	34.577	-0.003	-0.003	0.000	0.000	0.000	0.000
132	L	135	CYS	0	-0.059	-0.011	32.868	-0.001	-0.001	0.000	0.000	0.000	0.000
133	L	136	LEU	0	0.049	0.025	31.043	-0.008	-0.008	0.000	0.000	0.000	0.000
134	L	137	ILE	0	0.000	0.000	27.352	0.007	0.007	0.000	0.000	0.000	0.000
135	L	138	SER	0	0.021	-0.009	26.945	-0.011	-0.011	0.000	0.000	0.000	0.000
136	L	139	ASP	-1	-0.775	-0.878	25.881	-0.310	-0.310	0.000	0.000	0.000	0.000
137	L	140	PHE	0	0.004	0.026	21.985	0.000	0.000	0.000	0.000	0.000	0.000
138	L	141	TYR	0	0.024	-0.008	17.226	-0.016	-0.016	0.000	0.000	0.000	0.000
139	L	142	PRO	0	0.079	0.033	18.159	0.033	0.033	0.000	0.000	0.000	0.000
140	L	143	GLY	0	0.037	0.016	18.286	0.048	0.048	0.000	0.000	0.000	0.000
141	L	144	ALA	0	-0.015	0.001	18.639	0.028	0.028	0.000	0.000	0.000	0.000
142	L	145	VAL	0	-0.007	-0.004	20.176	0.022	0.022	0.000	0.000	0.000	0.000
143	L	146	THR	0	-0.049	-0.014	23.223	0.016	0.016	0.000	0.000	0.000	0.000
144	L	147	VAL	0	0.047	0.015	25.882	-0.005	-0.005	0.000	0.000	0.000	0.000
145	L	148	ALA	0	-0.074	-0.036	29.268	0.015	0.015	0.000	0.000	0.000	0.000
146	L	149	TRP	0	0.074	0.024	32.507	-0.006	-0.006	0.000	0.000	0.000	0.000
147	L	150	LYS	1	0.822	0.914	35.886	0.055	0.055	0.000	0.000	0.000	0.000
148	L	151	ALA	0	0.062	0.038	39.534	-0.004	-0.004	0.000	0.000	0.000	0.000
149	L	152	ASP	-1	-0.803	-0.900	42.935	-0.038	-0.038	0.000	0.000	0.000	0.000
150	L	153	SER	0	0.002	0.001	42.571	-0.003	-0.003	0.000	0.000	0.000	0.000
151	L	154	SER	0	0.009	0.021	41.835	0.002	0.002	0.000	0.000	0.000	0.000
152	L	155	PRO	0	-0.027	-0.010	36.957	-0.006	-0.006	0.000	0.000	0.000	0.000
153	L	156	VAL	0	0.005	0.004	37.176	0.006	0.006	0.000	0.000	0.000	0.000
154	L	157	LYS	1	0.913	0.941	29.978	0.051	0.051	0.000	0.000	0.000	0.000
155	L	158	ALA	0	0.040	0.020	34.165	-0.001	-0.001	0.000	0.000	0.000	0.000
156	L	159	GLY	0	0.051	0.020	36.306	-0.003	-0.003	0.000	0.000	0.000	0.000
157	L	160	VAL	0	-0.071	-0.019	31.110	-0.007	-0.007	0.000	0.000	0.000	0.000
158	L	161	GLU	-1	-0.856	-0.921	29.207	-0.070	-0.070	0.000	0.000	0.000	0.000
159	L	162	THR	0	-0.088	-0.052	25.794	-0.008	-0.008	0.000	0.000	0.000	0.000
160	L	163	THR	0	-0.006	0.007	24.382	-0.004	-0.004	0.000	0.000	0.000	0.000
161	L	164	THR	0	0.012	-0.003	18.071	0.008	0.008	0.000	0.000	0.000	0.000
162	L	165	PRO	0	-0.037	-0.014	19.342	-0.015	-0.015	0.000	0.000	0.000	0.000
163	L	166	SER	0	-0.021	0.000	18.638	-0.044	-0.044	0.000	0.000	0.000	0.000
164	L	167	LYS	1	0.791	0.885	15.399	0.931	0.931	0.000	0.000	0.000	0.000
165	L	168	GLN	0	-0.013	-0.036	18.779	0.032	0.032	0.000	0.000	0.000	0.000
166	L	169	SER	0	-0.026	-0.042	20.447	-0.032	-0.032	0.000	0.000	0.000	0.000
167	L	170	ASN	0	-0.043	-0.012	21.779	-0.042	-0.042	0.000	0.000	0.000	0.000
168	L	171	ASN	0	0.000	-0.019	18.651	0.006	0.006	0.000	0.000	0.000	0.000
169	L	172	LYS	1	0.848	0.945	19.436	0.320	0.320	0.000	0.000	0.000	0.000
170	L	173	TYR	0	0.003	0.007	15.015	-0.049	-0.049	0.000	0.000	0.000	0.000
171	L	174	ALA	0	-0.006	0.001	21.780	0.038	0.038	0.000	0.000	0.000	0.000
172	L	175	ALA	0	-0.004	-0.002	23.130	-0.019	-0.019	0.000	0.000	0.000	0.000
173	L	176	SER	0	-0.009	0.007	25.412	0.014	0.014	0.000	0.000	0.000	0.000
174	L	177	SER	0	0.003	0.001	28.101	0.005	0.005	0.000	0.000	0.000	0.000
175	L	178	TYR	0	0.014	-0.007	29.765	0.001	0.001	0.000	0.000	0.000	0.000
176	L	179	LEU	0	0.003	0.006	33.732	0.006	0.006	0.000	0.000	0.000	0.000
177	L	180	SER	0	-0.006	0.004	36.564	-0.002	-0.002	0.000	0.000	0.000	0.000
178	L	181	LEU	0	-0.049	-0.022	39.006	0.006	0.006	0.000	0.000	0.000	0.000
179	L	182	THR	0	0.045	0.016	42.561	-0.002	-0.002	0.000	0.000	0.000	0.000
180	L	183	PRO	0	0.017	-0.003	46.012	-0.001	-0.001	0.000	0.000	0.000	0.000
181	L	184	GLU	-1	-0.975	-0.976	48.419	-0.025	-0.025	0.000	0.000	0.000	0.000
182	L	185	GLN	0	0.084	0.037	44.416	-0.003	-0.003	0.000	0.000	0.000	0.000
183	L	186	TRP	0	0.022	0.029	44.076	-0.001	-0.001	0.000	0.000	0.000	0.000
184	L	187	LYS	1	0.936	0.961	46.473	0.041	0.041	0.000	0.000	0.000	0.000
185	L	188	SER	0	-0.060	-0.022	47.782	0.002	0.002	0.000	0.000	0.000	0.000
186	L	189	HIS	0	-0.046	-0.016	46.372	0.004	0.004	0.000	0.000	0.000	0.000
187	L	190	ARG	1	0.922	0.947	48.548	0.031	0.031	0.000	0.000	0.000	0.000
188	L	191	SER	0	-0.034	-0.038	45.408	-0.004	-0.004	0.000	0.000	0.000	0.000
189	L	192	TYR	0	0.009	-0.017	41.071	0.004	0.004	0.000	0.000	0.000	0.000
190	L	193	SER	0	-0.019	-0.008	38.843	-0.004	-0.004	0.000	0.000	0.000	0.000
191	L	195	GLN	0	-0.007	-0.034	34.149	0.000	0.000	0.000	0.000	0.000	0.000
192	L	196	VAL	0	0.031	0.017	28.488	0.001	0.001	0.000	0.000	0.000	0.000
193	L	197	THR	0	-0.003	0.005	28.007	0.003	0.003	0.000	0.000	0.000	0.000
194	L	198	HIS	0	-0.011	-0.023	23.056	0.020	0.020	0.000	0.000	0.000	0.000
195	L	199	GLU	-1	-0.839	-0.911	21.384	-0.297	-0.297	0.000	0.000	0.000	0.000
196	L	200	GLY	0	0.016	0.014	24.995	0.002	0.002	0.000	0.000	0.000	0.000
197	L	201	SER	0	-0.035	-0.012	27.871	0.019	0.019	0.000	0.000	0.000	0.000
198	L	202	THR	0	-0.006	-0.026	29.822	-0.005	-0.005	0.000	0.000	0.000	0.000
199	L	203	VAL	0	-0.003	-0.001	32.289	0.003	0.003	0.000	0.000	0.000	0.000
200	L	204	GLU	-1	-0.837	-0.892	34.188	-0.077	-0.077	0.000	0.000	0.000	0.000
201	L	205	LYS	1	0.833	0.910	36.390	0.135	0.135	0.000	0.000	0.000	0.000
202	L	206	THR	0	0.025	-0.011	38.564	0.001	0.001	0.000	0.000	0.000	0.000
203	L	207	VAL	0	-0.013	0.001	41.573	-0.003	-0.003	0.000	0.000	0.000	0.000
204	L	208	ALA	0	0.065	0.018	43.968	0.004	0.004	0.000	0.000	0.000	0.000
205	L	209	PRO	0	-0.075	-0.011	47.287	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)