FMO DATABASE

FMODB ID: 167VZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1944541.516228
FMO2-HF: Nuclear repulsion	1866853.398796
FMO2-HF: Total energy	-77688.117432
FMO2-MP2: Total energy	-77916.108797

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.
-1.664	1.919	2.225	-2.644	-3.163	-0.001

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 : 0.033 / q_NPA : 0.017

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	-0.008	-0.005	3.709	-0.524	1.709	-0.005	-1.229	-0.999	0.004
4	L	6	GLN	0	0.028	-0.016	6.020	0.029	0.029	0.000	0.000	0.000	0.000
5	L	7	PRO	0	-0.008	0.018	9.230	0.066	0.066	0.000	0.000	0.000	0.000
6	L	8	PRO	0	0.087	0.047	11.215	0.028	0.028	0.000	0.000	0.000	0.000
7	L	9	SER	0	-0.004	0.004	12.714	0.053	0.053	0.000	0.000	0.000	0.000
8	L	10	VAL	0	-0.038	-0.015	16.166	-0.028	-0.028	0.000	0.000	0.000	0.000
9	L	11	SER	0	-0.035	-0.024	18.628	0.030	0.030	0.000	0.000	0.000	0.000
10	L	12	GLY	0	0.027	0.016	22.436	-0.015	-0.015	0.000	0.000	0.000	0.000
11	L	13	ALA	0	0.017	0.015	25.732	0.011	0.011	0.000	0.000	0.000	0.000
12	L	14	PRO	0	0.023	0.001	28.561	-0.008	-0.008	0.000	0.000	0.000	0.000
13	L	15	GLY	0	-0.008	-0.008	30.410	0.001	0.001	0.000	0.000	0.000	0.000
14	L	16	GLN	0	-0.012	0.007	26.089	0.006	0.006	0.000	0.000	0.000	0.000
15	L	17	ARG	1	0.914	0.949	22.080	0.244	0.244	0.000	0.000	0.000	0.000
16	L	18	VAL	0	0.014	0.011	21.232	0.001	0.001	0.000	0.000	0.000	0.000
17	L	19	THR	0	0.000	-0.015	17.743	0.020	0.020	0.000	0.000	0.000	0.000
18	L	20	ILE	0	-0.003	0.011	13.181	0.009	0.009	0.000	0.000	0.000	0.000
19	L	21	PRO	0	-0.001	0.001	13.539	-0.024	-0.024	0.000	0.000	0.000	0.000
20	L	22	CYS	0	-0.049	-0.019	8.103	-0.120	-0.120	0.000	0.000	0.000	0.000
21	L	23	THR	0	-0.016	-0.008	8.237	0.259	0.259	0.000	0.000	0.000	0.000
22	L	24	GLY	0	0.060	0.025	5.952	-0.730	-0.730	0.000	0.000	0.000	0.000
23	L	25	GLY	0	0.015	-0.009	6.650	0.445	0.445	0.000	0.000	0.000	0.000
24	L	26	SER	0	0.000	-0.013	7.886	0.018	0.018	0.000	0.000	0.000	0.000
25	L	27	SER	0	0.005	0.002	5.635	0.094	0.094	0.000	0.000	0.000	0.000
26	L	28	ASN	0	0.041	0.006	4.038	0.301	0.408	0.000	-0.038	-0.069	0.000
27	L	29	ILE	0	0.012	0.001	7.199	0.342	0.342	0.000	0.000	0.000	0.000
28	L	30	GLY	0	-0.026	-0.018	9.361	0.233	0.233	0.000	0.000	0.000	0.000
29	L	31	ALA	0	-0.029	0.005	10.413	0.123	0.123	0.000	0.000	0.000	0.000
30	L	32	GLY	0	0.012	0.007	12.090	0.113	0.113	0.000	0.000	0.000	0.000
31	L	33	TYR	0	-0.024	-0.002	9.529	0.086	0.086	0.000	0.000	0.000	0.000
32	L	34	SER	0	0.037	0.021	12.418	-0.085	-0.085	0.000	0.000	0.000	0.000
33	L	35	VAL	0	-0.011	0.006	10.126	-0.104	-0.104	0.000	0.000	0.000	0.000
34	L	36	HIS	0	-0.045	-0.005	11.677	0.053	0.053	0.000	0.000	0.000	0.000
35	L	37	TRP	0	0.025	0.000	11.794	-0.100	-0.100	0.000	0.000	0.000	0.000
36	L	38	TYR	0	-0.012	-0.020	12.124	0.079	0.079	0.000	0.000	0.000	0.000
37	L	39	GLN	0	0.036	0.010	14.916	-0.028	-0.028	0.000	0.000	0.000	0.000
38	L	40	GLN	0	0.037	0.021	15.655	0.022	0.022	0.000	0.000	0.000	0.000
39	L	41	LEU	0	0.052	0.028	18.329	-0.013	-0.013	0.000	0.000	0.000	0.000
40	L	42	PRO	0	0.037	0.006	20.895	0.016	0.016	0.000	0.000	0.000	0.000
41	L	43	GLY	0	0.015	0.034	21.717	0.011	0.011	0.000	0.000	0.000	0.000
42	L	44	THR	0	-0.077	-0.042	21.772	0.002	0.002	0.000	0.000	0.000	0.000
43	L	45	ALA	0	0.054	0.026	18.936	0.010	0.010	0.000	0.000	0.000	0.000
44	L	46	PRO	0	-0.033	-0.021	14.533	-0.025	-0.025	0.000	0.000	0.000	0.000
45	L	47	LYS	1	0.915	0.976	17.166	0.073	0.073	0.000	0.000	0.000	0.000
46	L	48	LEU	0	-0.016	-0.008	16.038	-0.021	-0.021	0.000	0.000	0.000	0.000
47	L	49	LEU	0	-0.068	-0.029	17.155	0.006	0.006	0.000	0.000	0.000	0.000
48	L	50	ILE	0	0.006	-0.005	17.102	0.001	0.001	0.000	0.000	0.000	0.000
49	L	51	TYR	0	0.023	0.001	16.245	-0.019	-0.019	0.000	0.000	0.000	0.000
50	L	52	GLY	0	0.023	0.012	16.867	0.002	0.002	0.000	0.000	0.000	0.000
51	L	53	SER	0	-0.001	-0.006	16.882	-0.049	-0.049	0.000	0.000	0.000	0.000
52	L	54	ASN	0	0.007	-0.004	18.832	0.018	0.018	0.000	0.000	0.000	0.000
53	L	55	SER	0	0.008	0.029	20.427	0.026	0.026	0.000	0.000	0.000	0.000
54	L	56	ARG	1	0.851	0.903	20.742	0.113	0.113	0.000	0.000	0.000	0.000
55	L	57	PRO	0	0.009	0.022	21.198	0.010	0.010	0.000	0.000	0.000	0.000
56	L	58	SER	0	0.017	-0.006	24.157	-0.007	-0.007	0.000	0.000	0.000	0.000
57	L	59	GLY	0	0.049	0.024	26.663	0.007	0.007	0.000	0.000	0.000	0.000
58	L	60	VAL	0	-0.074	-0.028	22.030	-0.001	-0.001	0.000	0.000	0.000	0.000
59	L	61	PRO	0	-0.005	-0.006	25.192	-0.005	-0.005	0.000	0.000	0.000	0.000
60	L	62	ASP	-1	-0.772	-0.893	25.904	-0.109	-0.109	0.000	0.000	0.000	0.000
61	L	63	ARG	1	0.686	0.832	25.971	0.104	0.104	0.000	0.000	0.000	0.000
62	L	64	PHE	0	-0.010	0.001	21.349	-0.009	-0.009	0.000	0.000	0.000	0.000
63	L	65	SER	0	0.043	0.015	21.619	0.015	0.015	0.000	0.000	0.000	0.000
64	L	66	GLY	0	0.005	-0.007	17.839	-0.021	-0.021	0.000	0.000	0.000	0.000
65	L	67	SER	0	-0.071	-0.038	17.131	0.028	0.028	0.000	0.000	0.000	0.000
66	L	68	LYS	1	0.852	0.902	12.674	0.566	0.566	0.000	0.000	0.000	0.000
67	L	69	SER	0	0.002	0.008	15.430	0.073	0.073	0.000	0.000	0.000	0.000
68	L	70	GLY	0	0.067	0.048	15.302	-0.064	-0.064	0.000	0.000	0.000	0.000
69	L	71	THR	0	0.006	0.001	10.443	0.040	0.040	0.000	0.000	0.000	0.000
70	L	72	SER	0	-0.047	-0.024	10.361	-0.267	-0.267	0.000	0.000	0.000	0.000
71	L	73	ALA	0	0.050	0.013	11.844	0.116	0.116	0.000	0.000	0.000	0.000
72	L	74	SER	0	-0.003	-0.006	13.648	-0.024	-0.024	0.000	0.000	0.000	0.000
73	L	75	LEU	0	-0.004	0.035	15.248	0.050	0.050	0.000	0.000	0.000	0.000
74	L	76	ALA	0	-0.046	-0.024	16.857	-0.007	-0.007	0.000	0.000	0.000	0.000
75	L	77	ILE	0	0.034	0.025	19.802	0.017	0.017	0.000	0.000	0.000	0.000
76	L	78	THR	0	-0.012	-0.011	23.011	0.002	0.002	0.000	0.000	0.000	0.000
77	L	79	GLY	0	0.071	0.035	26.770	0.008	0.008	0.000	0.000	0.000	0.000
78	L	80	LEU	0	-0.076	-0.026	23.700	0.007	0.007	0.000	0.000	0.000	0.000
79	L	81	ARG	1	0.994	0.993	27.274	0.086	0.086	0.000	0.000	0.000	0.000
80	L	82	PRO	0	0.063	0.025	27.143	-0.006	-0.006	0.000	0.000	0.000	0.000
81	L	83	GLU	-1	-0.863	-0.937	26.774	-0.041	-0.041	0.000	0.000	0.000	0.000
82	L	84	ASP	-1	-0.759	-0.833	23.338	-0.106	-0.106	0.000	0.000	0.000	0.000
83	L	85	GLU	-1	-0.744	-0.827	22.103	-0.085	-0.085	0.000	0.000	0.000	0.000
84	L	86	ALA	0	-0.034	-0.014	19.684	0.018	0.018	0.000	0.000	0.000	0.000
85	L	87	ASP	-1	-0.779	-0.860	15.005	-0.073	-0.073	0.000	0.000	0.000	0.000
86	L	88	TYR	0	-0.045	-0.046	14.563	0.024	0.024	0.000	0.000	0.000	0.000
87	L	89	TYR	0	-0.005	-0.002	9.573	-0.052	-0.052	0.000	0.000	0.000	0.000
88	L	91	GLN	0	0.044	0.025	7.590	-0.026	-0.026	0.000	0.000	0.000	0.000
89	L	92	SER	0	-0.017	-0.033	6.804	-0.114	-0.114	0.000	0.000	0.000	0.000
90	L	93	TYR	0	-0.018	0.002	7.736	0.222	0.222	0.000	0.000	0.000	0.000
91	L	94	ASP	-1	-0.766	-0.838	4.278	-1.639	-1.595	-0.001	-0.011	-0.032	0.000
92	L	95	SER	0	0.003	-0.005	6.411	0.346	0.346	0.000	0.000	0.000	0.000
93	L	96	SER	0	-0.048	-0.043	6.849	0.009	0.009	0.000	0.000	0.000	0.000
94	L	97	LEU	0	-0.010	-0.006	9.068	0.165	0.165	0.000	0.000	0.000	0.000
95	L	98	SER	0	-0.039	-0.012	11.895	0.051	0.051	0.000	0.000	0.000	0.000
96	L	99	GLY	0	0.032	0.022	9.171	-0.123	-0.123	0.000	0.000	0.000	0.000
97	L	100	SER	0	-0.030	-0.025	6.389	0.127	0.127	0.000	0.000	0.000	0.000
98	L	101	GLN	0	0.003	0.004	7.323	-0.379	-0.379	0.000	0.000	0.000	0.000
99	L	102	VAL	0	-0.002	0.011	2.279	0.028	0.204	2.147	-0.862	-1.461	-0.001
100	L	103	PHE	0	0.037	0.004	3.683	-0.998	-0.845	0.001	-0.041	-0.112	0.000
101	L	104	GLY	0	0.018	0.013	3.211	-1.396	-0.526	0.083	-0.463	-0.490	-0.004
102	L	105	ALA	0	-0.026	-0.024	5.529	0.446	0.446	0.000	0.000	0.000	0.000
103	L	106	GLY	0	0.015	0.021	6.716	0.139	0.139	0.000	0.000	0.000	0.000
104	L	107	THR	0	-0.079	-0.052	10.287	-0.087	-0.087	0.000	0.000	0.000	0.000
105	L	108	ARG	1	0.784	0.863	13.305	0.089	0.089	0.000	0.000	0.000	0.000
106	L	109	VAL	0	-0.027	-0.010	16.775	-0.028	-0.028	0.000	0.000	0.000	0.000
107	L	110	THR	0	-0.020	-0.013	19.628	0.028	0.028	0.000	0.000	0.000	0.000
108	L	111	VAL	0	-0.029	-0.031	22.789	-0.012	-0.012	0.000	0.000	0.000	0.000
109	L	112	LEU	0	0.035	0.004	25.169	0.011	0.011	0.000	0.000	0.000	0.000
110	L	113	GLY	0	-0.042	-0.006	28.614	0.005	0.005	0.000	0.000	0.000	0.000
111	L	114	GLN	0	-0.080	-0.060	27.715	0.011	0.011	0.000	0.000	0.000	0.000
112	L	115	PRO	0	0.011	0.013	32.655	-0.001	-0.001	0.000	0.000	0.000	0.000
113	L	116	LYS	1	0.879	0.938	34.860	0.025	0.025	0.000	0.000	0.000	0.000
114	L	117	ALA	0	-0.024	-0.003	35.329	0.002	0.002	0.000	0.000	0.000	0.000
115	L	118	ASN	0	0.012	-0.010	36.309	-0.001	-0.001	0.000	0.000	0.000	0.000
116	L	119	PRO	0	0.021	0.012	36.196	0.000	0.000	0.000	0.000	0.000	0.000
117	L	120	THR	0	-0.001	0.020	38.109	0.000	0.000	0.000	0.000	0.000	0.000
118	L	121	VAL	0	0.000	-0.005	38.991	0.002	0.002	0.000	0.000	0.000	0.000
119	L	122	THR	0	-0.024	-0.009	40.847	-0.002	-0.002	0.000	0.000	0.000	0.000
120	L	123	LEU	0	-0.027	-0.013	41.523	0.001	0.001	0.000	0.000	0.000	0.000
121	L	124	PHE	0	-0.003	0.005	41.764	-0.001	-0.001	0.000	0.000	0.000	0.000
122	L	125	PRO	0	0.005	0.005	45.231	0.001	0.001	0.000	0.000	0.000	0.000
123	L	126	PRO	0	0.025	0.035	46.384	0.001	0.001	0.000	0.000	0.000	0.000
124	L	127	SER	0	0.047	0.018	47.264	-0.002	-0.002	0.000	0.000	0.000	0.000
125	L	128	SER	0	0.020	-0.011	49.120	0.000	0.000	0.000	0.000	0.000	0.000
126	L	129	GLU	-1	-0.926	-0.956	47.925	0.040	0.040	0.000	0.000	0.000	0.000
127	L	130	GLU	-1	-0.779	-0.878	44.176	0.041	0.041	0.000	0.000	0.000	0.000
128	L	131	LEU	0	-0.019	-0.018	48.161	0.000	0.000	0.000	0.000	0.000	0.000
129	L	132	GLN	0	-0.063	-0.025	51.162	-0.001	-0.001	0.000	0.000	0.000	0.000
130	L	133	ALA	0	-0.018	0.002	48.046	0.000	0.000	0.000	0.000	0.000	0.000
131	L	134	ASN	0	-0.084	-0.044	48.839	0.001	0.001	0.000	0.000	0.000	0.000
132	L	135	LYS	1	0.912	0.950	44.175	-0.045	-0.045	0.000	0.000	0.000	0.000
133	L	136	ALA	0	0.031	-0.002	45.786	-0.002	-0.002	0.000	0.000	0.000	0.000
134	L	137	THR	0	-0.024	-0.022	40.101	0.001	0.001	0.000	0.000	0.000	0.000
135	L	138	LEU	0	-0.051	-0.004	43.081	-0.001	-0.001	0.000	0.000	0.000	0.000
136	L	139	VAL	0	0.032	0.016	38.861	0.002	0.002	0.000	0.000	0.000	0.000
137	L	140	CYS	0	-0.079	-0.023	39.030	-0.003	-0.003	0.000	0.000	0.000	0.000
138	L	141	LEU	0	0.027	0.012	36.328	0.002	0.002	0.000	0.000	0.000	0.000
139	L	142	ILE	0	0.001	0.001	34.881	-0.004	-0.004	0.000	0.000	0.000	0.000
140	L	143	SER	0	0.058	0.008	34.496	0.002	0.002	0.000	0.000	0.000	0.000
141	L	144	ASP	-1	-0.758	-0.857	34.328	-0.008	-0.008	0.000	0.000	0.000	0.000
142	L	145	PHE	0	-0.017	0.009	30.806	-0.004	-0.004	0.000	0.000	0.000	0.000
143	L	146	TYR	0	0.046	0.014	27.959	0.000	0.000	0.000	0.000	0.000	0.000
144	L	147	PRO	0	0.078	0.034	29.280	0.001	0.001	0.000	0.000	0.000	0.000
145	L	148	GLY	0	0.022	0.001	27.800	0.005	0.005	0.000	0.000	0.000	0.000
146	L	149	ALA	0	-0.018	-0.005	27.969	0.004	0.004	0.000	0.000	0.000	0.000
147	L	150	VAL	0	-0.019	-0.021	30.145	-0.001	-0.001	0.000	0.000	0.000	0.000
148	L	151	THR	0	0.006	0.015	32.126	0.001	0.001	0.000	0.000	0.000	0.000
149	L	152	VAL	0	-0.001	-0.006	34.750	-0.002	-0.002	0.000	0.000	0.000	0.000
150	L	153	ALA	0	-0.020	-0.012	37.155	0.001	0.001	0.000	0.000	0.000	0.000
151	L	154	TRP	0	0.048	0.007	38.283	-0.002	-0.002	0.000	0.000	0.000	0.000
152	L	155	LYS	1	0.801	0.899	42.381	-0.009	-0.009	0.000	0.000	0.000	0.000
153	L	156	ALA	0	0.087	0.049	46.127	0.001	0.001	0.000	0.000	0.000	0.000
154	L	157	ASP	-1	-0.757	-0.850	49.149	0.012	0.012	0.000	0.000	0.000	0.000
155	L	158	GLY	0	-0.012	0.006	49.861	-0.001	-0.001	0.000	0.000	0.000	0.000
156	L	159	SER	0	-0.044	-0.023	49.148	-0.001	-0.001	0.000	0.000	0.000	0.000
157	L	160	PRO	0	-0.016	-0.028	44.153	0.001	0.001	0.000	0.000	0.000	0.000
158	L	161	VAL	0	0.038	0.031	42.999	0.001	0.001	0.000	0.000	0.000	0.000
159	L	162	LYS	1	0.916	0.942	40.666	-0.014	-0.014	0.000	0.000	0.000	0.000
160	L	163	ALA	0	0.026	0.018	39.563	0.002	0.002	0.000	0.000	0.000	0.000
161	L	164	GLY	0	0.048	0.019	39.442	-0.002	-0.002	0.000	0.000	0.000	0.000
162	L	165	VAL	0	-0.038	-0.011	35.835	0.001	0.001	0.000	0.000	0.000	0.000
163	L	166	GLU	-1	-0.855	-0.910	31.943	0.062	0.062	0.000	0.000	0.000	0.000
164	L	167	THR	0	-0.063	-0.045	31.591	-0.007	-0.007	0.000	0.000	0.000	0.000
165	L	168	THR	0	0.019	0.031	28.530	0.002	0.002	0.000	0.000	0.000	0.000
166	L	169	THR	0	0.038	0.014	24.198	-0.004	-0.004	0.000	0.000	0.000	0.000
167	L	170	PRO	0	-0.048	-0.031	26.875	0.004	0.004	0.000	0.000	0.000	0.000
168	L	171	SER	0	-0.008	0.008	25.101	0.002	0.002	0.000	0.000	0.000	0.000
169	L	172	LYS	1	0.740	0.843	23.654	0.039	0.039	0.000	0.000	0.000	0.000
170	L	173	GLN	0	-0.032	-0.039	26.056	0.011	0.011	0.000	0.000	0.000	0.000
171	L	174	SER	0	0.001	-0.010	27.744	-0.006	-0.006	0.000	0.000	0.000	0.000
172	L	175	ASN	0	0.012	0.003	29.116	-0.003	-0.003	0.000	0.000	0.000	0.000
173	L	176	ASN	0	0.028	0.023	26.500	-0.003	-0.003	0.000	0.000	0.000	0.000
174	L	177	LYS	1	0.823	0.931	28.719	0.008	0.008	0.000	0.000	0.000	0.000
175	L	178	TYR	0	0.000	0.007	24.393	-0.001	-0.001	0.000	0.000	0.000	0.000
176	L	179	ALA	0	-0.008	0.000	29.695	-0.001	-0.001	0.000	0.000	0.000	0.000
177	L	180	ALA	0	-0.011	-0.010	29.826	0.001	0.001	0.000	0.000	0.000	0.000
178	L	181	SER	0	-0.013	0.001	31.786	0.000	0.000	0.000	0.000	0.000	0.000
179	L	182	SER	0	-0.001	-0.012	33.220	0.001	0.001	0.000	0.000	0.000	0.000
180	L	183	TYR	0	0.018	0.001	33.625	-0.001	-0.001	0.000	0.000	0.000	0.000
181	L	184	LEU	0	-0.003	-0.001	38.125	0.000	0.000	0.000	0.000	0.000	0.000
182	L	185	SER	0	-0.010	0.003	39.410	0.000	0.000	0.000	0.000	0.000	0.000
183	L	186	LEU	0	-0.036	-0.024	42.045	-0.002	-0.002	0.000	0.000	0.000	0.000
184	L	187	THR	0	0.013	-0.006	45.846	0.002	0.002	0.000	0.000	0.000	0.000
185	L	188	PRO	0	0.024	0.002	48.766	-0.002	-0.002	0.000	0.000	0.000	0.000
186	L	189	GLU	-1	-0.915	-0.955	51.528	0.025	0.025	0.000	0.000	0.000	0.000
187	L	190	GLN	0	0.078	0.062	47.550	0.000	0.000	0.000	0.000	0.000	0.000
188	L	191	TRP	0	0.017	0.015	49.291	-0.002	-0.002	0.000	0.000	0.000	0.000
189	L	192	LYS	1	0.922	0.945	51.317	-0.026	-0.026	0.000	0.000	0.000	0.000
190	L	193	SER	0	-0.008	-0.004	54.578	-0.001	-0.001	0.000	0.000	0.000	0.000
191	L	194	HIS	0	-0.099	-0.043	51.804	0.000	0.000	0.000	0.000	0.000	0.000
192	L	195	ARG	1	0.862	0.915	54.501	-0.009	-0.009	0.000	0.000	0.000	0.000
193	L	196	SER	0	-0.042	-0.027	52.098	0.000	0.000	0.000	0.000	0.000	0.000
194	L	197	TYR	0	0.003	-0.016	46.907	0.001	0.001	0.000	0.000	0.000	0.000
195	L	198	SER	0	-0.026	-0.022	46.477	0.000	0.000	0.000	0.000	0.000	0.000
196	L	200	GLN	0	0.003	-0.002	42.559	-0.002	-0.002	0.000	0.000	0.000	0.000
197	L	201	VAL	0	0.014	-0.002	37.029	0.002	0.002	0.000	0.000	0.000	0.000
198	L	202	THR	0	-0.030	-0.019	37.895	-0.001	-0.001	0.000	0.000	0.000	0.000
199	L	203	HIS	1	0.884	0.927	33.180	0.019	0.019	0.000	0.000	0.000	0.000
200	L	204	GLU	-1	-0.907	-0.957	33.639	-0.034	-0.034	0.000	0.000	0.000	0.000
201	L	205	GLY	0	0.023	0.010	36.755	0.000	0.000	0.000	0.000	0.000	0.000
202	L	206	SER	0	-0.028	-0.005	39.669	0.000	0.000	0.000	0.000	0.000	0.000
203	L	207	THR	0	0.020	0.007	40.317	0.000	0.000	0.000	0.000	0.000	0.000
204	L	208	VAL	0	-0.013	0.008	41.972	-0.001	-0.001	0.000	0.000	0.000	0.000
205	L	209	GLU	-1	-0.815	-0.891	43.202	0.007	0.007	0.000	0.000	0.000	0.000
206	L	210	LYS	1	0.856	0.939	43.913	-0.008	-0.008	0.000	0.000	0.000	0.000
207	L	211	THR	0	0.019	-0.013	46.386	0.000	0.000	0.000	0.000	0.000	0.000
208	L	212	VAL	0	-0.011	-0.002	47.641	0.000	0.000	0.000	0.000	0.000	0.000
209	L	213	ALA	0	0.045	0.009	50.322	0.000	0.000	0.000	0.000	0.000	0.000
210	L	214	PRO	0	-0.015	0.020	53.132	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)