FMO DATABASE

FMODB ID: VK5Z1

Calculation Name: 5DUR-L-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 5DUR

Chain ID: L

ChEMBL ID:

UniProt ID: Q1WDM0

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1944056.433745
FMO2-HF: Nuclear repulsion	1866368.800732
FMO2-HF: Total energy	-77687.633013
FMO2-MP2: Total energy	-77915.563263

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:3:ALA)

Summations of interaction energy for fragment #1(L:3:ALA)

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.
-1.117	3.057	0.324	-1.985	-2.513	0.004

Interaction energy analysis for fragmet #1(L:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.022

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	5	THR	0	0.014	0.003	3.294	-1.276	1.589	0.036	-1.495	-1.407	0.006
4	L	6	GLN	0	0.010	-0.015	5.501	0.098	0.098	0.000	0.000	0.000	0.000
5	L	7	PRO	0	-0.013	0.010	8.718	0.070	0.070	0.000	0.000	0.000	0.000
6	L	8	PRO	0	0.109	0.064	11.252	0.017	0.017	0.000	0.000	0.000	0.000
7	L	9	SER	0	-0.007	0.000	12.494	0.039	0.039	0.000	0.000	0.000	0.000
8	L	10	VAL	0	-0.026	-0.001	15.847	-0.024	-0.024	0.000	0.000	0.000	0.000
9	L	11	SER	0	0.000	-0.004	18.294	0.025	0.025	0.000	0.000	0.000	0.000
10	L	12	GLY	0	0.015	0.012	22.005	-0.014	-0.014	0.000	0.000	0.000	0.000
11	L	13	ALA	0	0.008	0.014	25.063	0.011	0.011	0.000	0.000	0.000	0.000
12	L	14	PRO	0	0.009	-0.010	28.541	-0.007	-0.007	0.000	0.000	0.000	0.000
13	L	15	GLY	0	0.018	0.005	29.468	0.003	0.003	0.000	0.000	0.000	0.000
14	L	16	GLN	0	0.003	0.016	26.119	0.005	0.005	0.000	0.000	0.000	0.000
15	L	17	ARG	1	0.926	0.951	22.083	0.224	0.224	0.000	0.000	0.000	0.000
16	L	18	VAL	0	0.014	0.018	20.594	-0.002	-0.002	0.000	0.000	0.000	0.000
17	L	19	THR	0	-0.023	-0.026	17.518	0.009	0.009	0.000	0.000	0.000	0.000
18	L	20	ILE	0	0.006	0.015	12.737	0.003	0.003	0.000	0.000	0.000	0.000
19	L	21	PRO	0	0.000	0.006	12.758	-0.016	-0.016	0.000	0.000	0.000	0.000
20	L	22	CYS	0	-0.038	-0.009	8.267	-0.117	-0.117	0.000	0.000	0.000	0.000
21	L	23	THR	0	-0.002	-0.004	7.834	0.187	0.187	0.000	0.000	0.000	0.000
22	L	24	GLY	0	0.041	0.019	5.683	-0.599	-0.599	0.000	0.000	0.000	0.000
23	L	25	GLY	0	0.022	0.000	6.287	0.405	0.405	0.000	0.000	0.000	0.000
24	L	26	SER	0	-0.010	-0.022	7.367	0.076	0.076	0.000	0.000	0.000	0.000
25	L	27	SER	0	0.024	0.011	5.720	0.121	0.121	0.000	0.000	0.000	0.000
26	L	28	ASN	0	0.040	0.000	3.801	0.277	0.402	0.001	-0.052	-0.074	0.000
27	L	29	ILE	0	-0.010	-0.013	7.314	0.354	0.354	0.000	0.000	0.000	0.000
28	L	30	GLY	0	-0.027	-0.019	9.264	0.219	0.219	0.000	0.000	0.000	0.000
29	L	31	ALA	0	-0.042	-0.006	10.340	0.151	0.151	0.000	0.000	0.000	0.000
30	L	32	GLY	0	-0.004	0.005	12.074	0.113	0.113	0.000	0.000	0.000	0.000
31	L	33	TYR	0	-0.008	0.002	9.746	0.127	0.127	0.000	0.000	0.000	0.000
32	L	34	SER	0	-0.013	-0.006	12.128	-0.094	-0.094	0.000	0.000	0.000	0.000
33	L	35	VAL	0	0.005	0.014	10.106	-0.080	-0.080	0.000	0.000	0.000	0.000
34	L	36	HIS	0	-0.052	-0.005	11.612	0.047	0.047	0.000	0.000	0.000	0.000
35	L	37	TRP	0	0.043	0.008	11.864	-0.076	-0.076	0.000	0.000	0.000	0.000
36	L	38	TYR	0	-0.025	-0.031	12.251	0.062	0.062	0.000	0.000	0.000	0.000
37	L	39	GLN	0	0.032	0.017	14.854	-0.016	-0.016	0.000	0.000	0.000	0.000
38	L	40	GLN	0	0.021	-0.006	15.813	0.028	0.028	0.000	0.000	0.000	0.000
39	L	41	LEU	0	0.049	0.024	18.091	-0.010	-0.010	0.000	0.000	0.000	0.000
40	L	42	PRO	0	0.029	-0.005	20.948	0.015	0.015	0.000	0.000	0.000	0.000
41	L	43	GLY	0	0.009	0.021	21.570	0.012	0.012	0.000	0.000	0.000	0.000
42	L	44	THR	0	-0.062	-0.015	22.069	0.006	0.006	0.000	0.000	0.000	0.000
43	L	45	ALA	0	0.029	0.015	19.417	0.009	0.009	0.000	0.000	0.000	0.000
44	L	46	PRO	0	0.005	-0.010	15.089	-0.022	-0.022	0.000	0.000	0.000	0.000
45	L	47	LYS	1	0.930	0.981	17.736	0.056	0.056	0.000	0.000	0.000	0.000
46	L	48	LEU	0	-0.026	-0.010	16.532	-0.018	-0.018	0.000	0.000	0.000	0.000
47	L	49	LEU	0	-0.052	-0.017	17.469	0.003	0.003	0.000	0.000	0.000	0.000
48	L	50	ILE	0	0.011	-0.006	17.172	-0.003	-0.003	0.000	0.000	0.000	0.000
49	L	51	TYR	0	0.012	0.012	16.377	-0.014	-0.014	0.000	0.000	0.000	0.000
50	L	52	GLY	0	0.041	0.014	16.789	0.007	0.007	0.000	0.000	0.000	0.000
51	L	53	SER	0	-0.002	-0.011	17.066	-0.048	-0.048	0.000	0.000	0.000	0.000
52	L	54	ASN	0	-0.004	-0.006	18.856	0.022	0.022	0.000	0.000	0.000	0.000
53	L	55	SER	0	0.003	0.011	20.392	0.023	0.023	0.000	0.000	0.000	0.000
54	L	56	ARG	1	0.844	0.923	21.319	0.117	0.117	0.000	0.000	0.000	0.000
55	L	57	PRO	0	0.021	0.022	21.307	0.009	0.009	0.000	0.000	0.000	0.000
56	L	58	SER	0	0.034	0.003	24.290	-0.005	-0.005	0.000	0.000	0.000	0.000
57	L	59	GLY	0	0.037	0.020	27.067	0.007	0.007	0.000	0.000	0.000	0.000
58	L	60	VAL	0	-0.080	-0.024	22.218	0.001	0.001	0.000	0.000	0.000	0.000
59	L	61	PRO	0	-0.031	-0.020	25.354	-0.003	-0.003	0.000	0.000	0.000	0.000
60	L	62	ASP	-1	-0.778	-0.902	25.843	-0.104	-0.104	0.000	0.000	0.000	0.000
61	L	63	ARG	1	0.681	0.825	25.738	0.095	0.095	0.000	0.000	0.000	0.000
62	L	64	PHE	0	-0.018	0.005	20.816	-0.010	-0.010	0.000	0.000	0.000	0.000
63	L	65	SER	0	0.064	0.021	21.322	0.011	0.011	0.000	0.000	0.000	0.000
64	L	66	GLY	0	-0.009	0.006	17.801	-0.020	-0.020	0.000	0.000	0.000	0.000
65	L	67	SER	0	-0.063	-0.039	17.397	0.024	0.024	0.000	0.000	0.000	0.000
66	L	68	LYS	1	0.924	0.932	13.080	0.519	0.519	0.000	0.000	0.000	0.000
67	L	69	SER	0	-0.033	-0.006	15.445	0.063	0.063	0.000	0.000	0.000	0.000
68	L	70	GLY	0	0.077	0.044	15.202	-0.041	-0.041	0.000	0.000	0.000	0.000
69	L	71	THR	0	0.026	0.012	10.091	0.031	0.031	0.000	0.000	0.000	0.000
70	L	72	SER	0	-0.024	0.005	10.130	-0.280	-0.280	0.000	0.000	0.000	0.000
71	L	73	ALA	0	0.005	-0.005	11.660	0.150	0.150	0.000	0.000	0.000	0.000
72	L	74	SER	0	-0.036	-0.024	13.312	-0.014	-0.014	0.000	0.000	0.000	0.000
73	L	75	LEU	0	0.024	0.037	15.488	0.039	0.039	0.000	0.000	0.000	0.000
74	L	76	ALA	0	-0.061	-0.046	16.937	0.005	0.005	0.000	0.000	0.000	0.000
75	L	77	ILE	0	0.035	0.016	19.396	0.017	0.017	0.000	0.000	0.000	0.000
76	L	78	THR	0	0.005	0.004	22.773	0.007	0.007	0.000	0.000	0.000	0.000
77	L	79	GLY	0	0.059	0.026	26.413	0.007	0.007	0.000	0.000	0.000	0.000
78	L	80	LEU	0	-0.065	-0.023	23.102	0.007	0.007	0.000	0.000	0.000	0.000
79	L	81	ARG	1	1.018	1.003	26.975	0.077	0.077	0.000	0.000	0.000	0.000
80	L	82	PRO	0	0.063	0.016	26.954	-0.004	-0.004	0.000	0.000	0.000	0.000
81	L	83	GLU	-1	-0.915	-0.957	26.880	-0.028	-0.028	0.000	0.000	0.000	0.000
82	L	84	ASP	-1	-0.788	-0.854	23.207	-0.092	-0.092	0.000	0.000	0.000	0.000
83	L	85	GLU	-1	-0.767	-0.854	22.051	-0.062	-0.062	0.000	0.000	0.000	0.000
84	L	86	ALA	0	-0.041	-0.017	19.759	0.017	0.017	0.000	0.000	0.000	0.000
85	L	87	ASP	-1	-0.781	-0.851	14.649	-0.034	-0.034	0.000	0.000	0.000	0.000
86	L	88	TYR	0	-0.039	-0.040	14.533	0.012	0.012	0.000	0.000	0.000	0.000
87	L	89	TYR	0	0.015	0.015	9.584	-0.047	-0.047	0.000	0.000	0.000	0.000
88	L	91	GLN	0	0.038	0.019	7.671	-0.024	-0.024	0.000	0.000	0.000	0.000
89	L	92	SER	0	-0.012	-0.035	7.030	-0.135	-0.135	0.000	0.000	0.000	0.000
90	L	93	TYR	0	0.005	0.018	7.645	0.229	0.229	0.000	0.000	0.000	0.000
91	L	94	ASP	-1	-0.743	-0.830	4.570	-1.642	-1.616	-0.001	-0.007	-0.017	0.000
92	L	95	SER	0	-0.037	-0.026	6.684	0.326	0.326	0.000	0.000	0.000	0.000
93	L	96	SER	0	-0.028	-0.032	6.919	0.026	0.026	0.000	0.000	0.000	0.000
94	L	97	LEU	0	-0.013	-0.005	9.279	0.106	0.106	0.000	0.000	0.000	0.000
95	L	98	SER	0	-0.057	-0.026	11.943	0.048	0.048	0.000	0.000	0.000	0.000
96	L	99	GLY	0	0.016	0.020	10.099	-0.056	-0.056	0.000	0.000	0.000	0.000
97	L	100	SER	0	0.013	0.000	6.873	0.162	0.162	0.000	0.000	0.000	0.000
98	L	101	GLN	0	-0.029	-0.012	7.811	-0.332	-0.332	0.000	0.000	0.000	0.000
99	L	102	VAL	0	0.002	0.005	2.754	-0.230	0.431	0.283	-0.270	-0.673	-0.001
100	L	103	PHE	0	0.021	-0.006	4.232	-0.754	-0.686	-0.001	-0.013	-0.054	0.000
101	L	104	GLY	0	0.018	0.018	3.727	-0.251	0.178	0.006	-0.148	-0.288	-0.001
102	L	105	ALA	0	-0.024	-0.020	5.483	0.358	0.358	0.000	0.000	0.000	0.000
103	L	106	GLY	0	0.000	0.005	6.791	0.077	0.077	0.000	0.000	0.000	0.000
104	L	107	THR	0	-0.076	-0.051	10.120	-0.050	-0.050	0.000	0.000	0.000	0.000
105	L	108	ARG	1	0.854	0.892	12.794	0.047	0.047	0.000	0.000	0.000	0.000
106	L	109	VAL	0	-0.046	-0.023	16.306	-0.018	-0.018	0.000	0.000	0.000	0.000
107	L	110	THR	0	-0.030	-0.013	19.197	0.025	0.025	0.000	0.000	0.000	0.000
108	L	111	VAL	0	-0.023	-0.032	22.308	-0.013	-0.013	0.000	0.000	0.000	0.000
109	L	112	LEU	0	0.033	-0.004	24.935	0.010	0.010	0.000	0.000	0.000	0.000
110	L	113	GLY	0	-0.055	-0.003	28.139	0.004	0.004	0.000	0.000	0.000	0.000
111	L	114	GLN	0	-0.091	-0.066	27.423	0.010	0.010	0.000	0.000	0.000	0.000
112	L	115	PRO	0	0.009	0.015	32.258	0.000	0.000	0.000	0.000	0.000	0.000
113	L	116	LYS	1	0.908	0.951	34.760	0.018	0.018	0.000	0.000	0.000	0.000
114	L	117	ALA	0	-0.003	0.010	35.201	0.001	0.001	0.000	0.000	0.000	0.000
115	L	118	ASN	0	0.018	-0.002	36.198	0.000	0.000	0.000	0.000	0.000	0.000
116	L	119	PRO	0	0.017	0.009	36.499	0.001	0.001	0.000	0.000	0.000	0.000
117	L	120	THR	0	-0.009	0.015	38.053	-0.001	-0.001	0.000	0.000	0.000	0.000
118	L	121	VAL	0	-0.002	-0.015	39.152	0.002	0.002	0.000	0.000	0.000	0.000
119	L	122	THR	0	-0.018	-0.010	40.751	-0.002	-0.002	0.000	0.000	0.000	0.000
120	L	123	LEU	0	-0.032	-0.010	41.570	0.002	0.002	0.000	0.000	0.000	0.000
121	L	124	PHE	0	-0.008	-0.001	42.155	-0.001	-0.001	0.000	0.000	0.000	0.000
122	L	125	PRO	0	0.007	0.003	45.113	0.001	0.001	0.000	0.000	0.000	0.000
123	L	126	PRO	0	0.037	0.034	46.555	0.001	0.001	0.000	0.000	0.000	0.000
124	L	127	SER	0	0.043	0.016	47.286	-0.002	-0.002	0.000	0.000	0.000	0.000
125	L	128	SER	0	0.024	-0.012	49.097	0.000	0.000	0.000	0.000	0.000	0.000
126	L	129	GLU	-1	-0.937	-0.963	48.409	0.042	0.042	0.000	0.000	0.000	0.000
127	L	130	GLU	-1	-0.800	-0.881	44.239	0.044	0.044	0.000	0.000	0.000	0.000
128	L	131	LEU	0	-0.003	-0.006	48.267	0.000	0.000	0.000	0.000	0.000	0.000
129	L	132	GLN	0	-0.086	-0.031	51.077	0.000	0.000	0.000	0.000	0.000	0.000
130	L	133	ALA	0	-0.006	0.004	48.459	0.000	0.000	0.000	0.000	0.000	0.000
131	L	134	ASN	0	-0.087	-0.054	49.141	0.001	0.001	0.000	0.000	0.000	0.000
132	L	135	LYS	1	0.938	0.962	44.068	-0.049	-0.049	0.000	0.000	0.000	0.000
133	L	136	ALA	0	-0.001	-0.008	45.633	-0.002	-0.002	0.000	0.000	0.000	0.000
134	L	137	THR	0	-0.002	-0.016	40.356	0.002	0.002	0.000	0.000	0.000	0.000
135	L	138	LEU	0	-0.061	-0.001	43.110	-0.002	-0.002	0.000	0.000	0.000	0.000
136	L	139	VAL	0	0.023	0.010	38.647	0.002	0.002	0.000	0.000	0.000	0.000
137	L	140	CYS	0	-0.092	-0.020	38.980	-0.003	-0.003	0.000	0.000	0.000	0.000
138	L	141	LEU	0	0.024	0.008	36.602	0.002	0.002	0.000	0.000	0.000	0.000
139	L	142	ILE	0	-0.024	-0.014	34.830	-0.004	-0.004	0.000	0.000	0.000	0.000
140	L	143	SER	0	0.064	0.016	34.632	0.003	0.003	0.000	0.000	0.000	0.000
141	L	144	ASP	-1	-0.763	-0.871	34.167	0.000	0.000	0.000	0.000	0.000	0.000
142	L	145	PHE	0	-0.045	-0.003	30.987	-0.003	-0.003	0.000	0.000	0.000	0.000
143	L	146	TYR	0	0.027	0.011	27.805	0.001	0.001	0.000	0.000	0.000	0.000
144	L	147	PRO	0	0.077	0.024	29.021	0.000	0.000	0.000	0.000	0.000	0.000
145	L	148	GLY	0	0.035	0.005	27.957	0.004	0.004	0.000	0.000	0.000	0.000
146	L	149	ALA	0	-0.012	-0.004	27.770	0.003	0.003	0.000	0.000	0.000	0.000
147	L	150	VAL	0	-0.015	-0.010	30.077	-0.003	-0.003	0.000	0.000	0.000	0.000
148	L	151	THR	0	-0.006	0.011	32.216	0.002	0.002	0.000	0.000	0.000	0.000
149	L	152	VAL	0	0.019	-0.003	34.787	-0.002	-0.002	0.000	0.000	0.000	0.000
150	L	153	ALA	0	-0.041	-0.020	37.049	0.002	0.002	0.000	0.000	0.000	0.000
151	L	154	TRP	0	0.061	0.021	38.322	-0.003	-0.003	0.000	0.000	0.000	0.000
152	L	155	LYS	1	0.819	0.903	42.439	-0.015	-0.015	0.000	0.000	0.000	0.000
153	L	156	ALA	0	0.098	0.050	46.118	0.001	0.001	0.000	0.000	0.000	0.000
154	L	157	ASP	-1	-0.742	-0.854	49.032	0.016	0.016	0.000	0.000	0.000	0.000
155	L	158	GLY	0	-0.017	-0.003	49.848	-0.001	-0.001	0.000	0.000	0.000	0.000
156	L	159	SER	0	-0.039	-0.010	49.204	-0.001	-0.001	0.000	0.000	0.000	0.000
157	L	160	PRO	0	-0.039	-0.041	43.862	0.001	0.001	0.000	0.000	0.000	0.000
158	L	161	VAL	0	0.036	0.029	42.972	0.000	0.000	0.000	0.000	0.000	0.000
159	L	162	LYS	1	0.915	0.944	40.550	-0.021	-0.021	0.000	0.000	0.000	0.000
160	L	163	ALA	0	0.027	0.012	39.238	0.002	0.002	0.000	0.000	0.000	0.000
161	L	164	GLY	0	0.067	0.037	38.967	-0.002	-0.002	0.000	0.000	0.000	0.000
162	L	165	VAL	0	-0.056	-0.012	35.665	-0.001	-0.001	0.000	0.000	0.000	0.000
163	L	166	GLU	-1	-0.877	-0.926	32.343	0.070	0.070	0.000	0.000	0.000	0.000
164	L	167	THR	0	-0.030	-0.015	31.882	-0.005	-0.005	0.000	0.000	0.000	0.000
165	L	168	THR	0	0.027	0.040	28.786	0.003	0.003	0.000	0.000	0.000	0.000
166	L	169	THR	0	0.022	0.007	24.679	-0.004	-0.004	0.000	0.000	0.000	0.000
167	L	170	PRO	0	-0.038	-0.033	26.940	0.004	0.004	0.000	0.000	0.000	0.000
168	L	171	SER	0	-0.009	0.009	25.049	0.005	0.005	0.000	0.000	0.000	0.000
169	L	172	LYS	1	0.739	0.860	23.666	0.022	0.022	0.000	0.000	0.000	0.000
170	L	173	GLN	0	-0.018	-0.018	25.896	0.011	0.011	0.000	0.000	0.000	0.000
171	L	174	SER	0	-0.002	-0.009	27.275	-0.004	-0.004	0.000	0.000	0.000	0.000
172	L	175	ASN	0	0.003	-0.007	28.992	-0.005	-0.005	0.000	0.000	0.000	0.000
173	L	176	ASN	0	0.017	0.015	26.511	-0.003	-0.003	0.000	0.000	0.000	0.000
174	L	177	LYS	1	0.875	0.953	28.813	0.001	0.001	0.000	0.000	0.000	0.000
175	L	178	TYR	0	-0.005	-0.006	24.509	0.001	0.001	0.000	0.000	0.000	0.000
176	L	179	ALA	0	0.013	0.015	29.675	-0.002	-0.002	0.000	0.000	0.000	0.000
177	L	180	ALA	0	-0.017	-0.026	29.964	0.003	0.003	0.000	0.000	0.000	0.000
178	L	181	SER	0	-0.004	0.002	31.961	-0.001	-0.001	0.000	0.000	0.000	0.000
179	L	182	SER	0	-0.008	-0.015	33.389	0.002	0.002	0.000	0.000	0.000	0.000
180	L	183	TYR	0	0.020	0.008	33.751	-0.002	-0.002	0.000	0.000	0.000	0.000
181	L	184	LEU	0	0.008	0.006	37.862	0.001	0.001	0.000	0.000	0.000	0.000
182	L	185	SER	0	-0.014	-0.007	39.505	0.001	0.001	0.000	0.000	0.000	0.000
183	L	186	LEU	0	-0.029	-0.025	42.012	-0.002	-0.002	0.000	0.000	0.000	0.000
184	L	187	THR	0	-0.011	-0.017	45.734	0.001	0.001	0.000	0.000	0.000	0.000
185	L	188	PRO	0	0.054	0.015	48.598	-0.002	-0.002	0.000	0.000	0.000	0.000
186	L	189	GLU	-1	-0.920	-0.959	51.376	0.028	0.028	0.000	0.000	0.000	0.000
187	L	190	GLN	0	0.066	0.059	47.592	0.000	0.000	0.000	0.000	0.000	0.000
188	L	191	TRP	0	0.014	0.002	49.344	-0.001	-0.001	0.000	0.000	0.000	0.000
189	L	192	LYS	1	0.913	0.940	51.280	-0.028	-0.028	0.000	0.000	0.000	0.000
190	L	193	SER	0	-0.016	-0.005	54.463	-0.001	-0.001	0.000	0.000	0.000	0.000
191	L	194	HIS	0	-0.102	-0.035	52.109	0.000	0.000	0.000	0.000	0.000	0.000
192	L	195	ARG	1	0.867	0.919	54.606	-0.013	-0.013	0.000	0.000	0.000	0.000
193	L	196	SER	0	-0.035	-0.020	52.012	0.000	0.000	0.000	0.000	0.000	0.000
194	L	197	TYR	0	0.002	-0.005	46.715	0.001	0.001	0.000	0.000	0.000	0.000
195	L	198	SER	0	0.005	0.004	46.748	0.000	0.000	0.000	0.000	0.000	0.000
196	L	200	GLN	0	-0.011	-0.023	42.137	-0.002	-0.002	0.000	0.000	0.000	0.000
197	L	201	VAL	0	0.029	0.016	36.855	0.002	0.002	0.000	0.000	0.000	0.000
198	L	202	THR	0	-0.006	0.002	37.827	-0.002	-0.002	0.000	0.000	0.000	0.000
199	L	203	HIS	1	0.877	0.931	33.101	0.008	0.008	0.000	0.000	0.000	0.000
200	L	204	GLU	-1	-0.926	-0.972	33.240	-0.023	-0.023	0.000	0.000	0.000	0.000
201	L	205	GLY	0	0.024	0.009	36.631	-0.001	-0.001	0.000	0.000	0.000	0.000
202	L	206	SER	0	-0.043	-0.008	39.726	0.000	0.000	0.000	0.000	0.000	0.000
203	L	207	THR	0	-0.009	-0.020	40.522	0.001	0.001	0.000	0.000	0.000	0.000
204	L	208	VAL	0	-0.022	-0.007	41.892	-0.001	-0.001	0.000	0.000	0.000	0.000
205	L	209	GLU	-1	-0.841	-0.917	43.047	0.013	0.013	0.000	0.000	0.000	0.000
206	L	210	LYS	1	0.885	0.960	43.966	-0.012	-0.012	0.000	0.000	0.000	0.000
207	L	211	THR	0	0.018	-0.014	46.484	0.001	0.001	0.000	0.000	0.000	0.000
208	L	212	VAL	0	-0.020	-0.001	47.525	0.000	0.000	0.000	0.000	0.000	0.000
209	L	213	ALA	0	0.049	0.002	50.214	0.000	0.000	0.000	0.000	0.000	0.000
210	L	214	PRO	0	-0.006	0.023	53.119	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:3:ALA)