FMO DATABASE

FMODB ID: 72Z8K

Calculation Name: 5UG0-D-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 5UG0

Chain ID: D

ChEMBL ID:

UniProt ID: A7UPX0

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	225
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2218393.338751
FMO2-HF: Nuclear repulsion	2133954.828267
FMO2-HF: Total energy	-84438.510484
FMO2-MP2: Total energy	-84683.802094

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(D:1:GLU)

Summations of interaction energy for fragment #1(D:1:GLU)

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.
-28.037	-25.828	0.019	-1.006	-1.222	0.005

Interaction energy analysis for fragmet #1(D:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.894 / q_NPA : -0.951

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	D	3	GLN	0	-0.002	0.004	3.899	-2.604	-0.984	-0.008	-0.798	-0.814	0.004
4	D	4	LEU	0	0.000	-0.022	6.415	-1.588	-1.588	0.000	0.000	0.000	0.000
5	D	5	VAL	0	0.041	0.024	8.509	-0.630	-0.630	0.000	0.000	0.000	0.000
6	D	6	GLU	-1	-0.802	-0.903	11.079	15.860	15.860	0.000	0.000	0.000	0.000
7	D	7	SER	0	0.014	-0.002	14.856	-0.235	-0.235	0.000	0.000	0.000	0.000
8	D	8	GLY	0	0.048	0.021	17.772	-0.174	-0.174	0.000	0.000	0.000	0.000
9	D	9	GLY	0	-0.010	0.004	21.589	-0.182	-0.182	0.000	0.000	0.000	0.000
10	D	10	GLY	0	0.051	0.018	24.714	0.165	0.165	0.000	0.000	0.000	0.000
11	D	11	LEU	0	-0.065	-0.028	26.624	-0.188	-0.188	0.000	0.000	0.000	0.000
12	D	12	VAL	0	0.015	0.019	30.086	-0.038	-0.038	0.000	0.000	0.000	0.000
13	D	13	GLN	0	0.036	0.002	32.759	-0.007	-0.007	0.000	0.000	0.000	0.000
14	D	14	PRO	0	0.005	0.018	35.558	0.182	0.182	0.000	0.000	0.000	0.000
15	D	15	GLY	0	0.016	0.002	36.965	-0.212	-0.212	0.000	0.000	0.000	0.000
16	D	16	GLY	0	-0.003	0.002	35.155	-0.071	-0.071	0.000	0.000	0.000	0.000
17	D	17	SER	0	-0.050	-0.037	31.947	0.052	0.052	0.000	0.000	0.000	0.000
18	D	18	LEU	0	-0.013	0.007	25.885	-0.100	-0.100	0.000	0.000	0.000	0.000
19	D	19	ARG	1	0.845	0.920	23.272	-11.300	-11.300	0.000	0.000	0.000	0.000
20	D	20	LEU	0	0.006	0.016	20.566	0.029	0.029	0.000	0.000	0.000	0.000
21	D	21	SER	0	-0.045	-0.040	18.141	-0.172	-0.172	0.000	0.000	0.000	0.000
22	D	22	CYS	0	-0.017	0.010	13.925	0.028	0.028	0.000	0.000	0.000	0.000
23	D	23	ALA	0	0.023	0.034	11.904	-0.304	-0.304	0.000	0.000	0.000	0.000
24	D	24	ALA	0	0.006	0.001	9.523	1.032	1.032	0.000	0.000	0.000	0.000
25	D	25	SER	0	-0.009	-0.013	4.430	-1.423	-1.284	-0.001	-0.010	-0.127	0.000
26	D	26	GLY	0	0.027	0.006	3.438	1.166	1.415	0.029	-0.193	-0.085	0.001
27	D	27	PHE	0	-0.006	-0.001	4.178	2.366	2.567	-0.001	-0.005	-0.196	0.000
28	D	28	THR	0	0.058	0.032	7.380	-1.347	-1.347	0.000	0.000	0.000	0.000
29	D	29	PHE	0	0.012	0.000	11.107	-1.104	-1.104	0.000	0.000	0.000	0.000
30	D	30	ASN	0	-0.027	-0.031	12.623	0.054	0.054	0.000	0.000	0.000	0.000
31	D	31	ILE	0	-0.001	0.018	13.505	-0.966	-0.966	0.000	0.000	0.000	0.000
32	D	32	TYR	0	-0.071	-0.081	10.953	0.367	0.367	0.000	0.000	0.000	0.000
33	D	33	ASP	-1	-0.819	-0.903	15.436	13.543	13.543	0.000	0.000	0.000	0.000
34	D	34	MET	0	-0.058	-0.022	13.039	1.315	1.315	0.000	0.000	0.000	0.000
35	D	35	HIS	0	-0.035	-0.038	16.749	-0.445	-0.445	0.000	0.000	0.000	0.000
36	D	36	TRP	0	-0.007	0.009	18.170	0.685	0.685	0.000	0.000	0.000	0.000
37	D	37	VAL	0	-0.004	-0.008	19.539	-0.684	-0.684	0.000	0.000	0.000	0.000
38	D	38	ARG	1	0.783	0.862	20.921	-10.182	-10.182	0.000	0.000	0.000	0.000
39	D	39	GLN	0	0.038	0.020	22.278	-0.323	-0.323	0.000	0.000	0.000	0.000
40	D	40	ALA	0	0.024	0.022	24.441	-0.062	-0.062	0.000	0.000	0.000	0.000
41	D	41	PRO	0	-0.009	-0.024	27.218	0.234	0.234	0.000	0.000	0.000	0.000
42	D	42	GLY	0	-0.017	0.025	28.847	-0.053	-0.053	0.000	0.000	0.000	0.000
43	D	43	LYS	1	0.943	0.953	25.849	-11.440	-11.440	0.000	0.000	0.000	0.000
44	D	44	GLY	0	-0.012	0.001	26.082	-0.390	-0.390	0.000	0.000	0.000	0.000
45	D	45	LEU	0	-0.012	-0.007	20.691	0.021	0.021	0.000	0.000	0.000	0.000
46	D	46	GLU	-1	-0.776	-0.850	24.525	9.940	9.940	0.000	0.000	0.000	0.000
47	D	47	TRP	0	0.006	0.001	22.860	0.041	0.041	0.000	0.000	0.000	0.000
48	D	48	VAL	0	-0.023	-0.026	24.052	-0.526	-0.526	0.000	0.000	0.000	0.000
49	D	49	SER	0	-0.008	-0.029	23.851	-0.289	-0.289	0.000	0.000	0.000	0.000
50	D	50	SER	0	-0.017	-0.005	21.992	0.709	0.709	0.000	0.000	0.000	0.000
51	D	51	ILE	0	-0.048	-0.015	20.624	-0.666	-0.666	0.000	0.000	0.000	0.000
52	D	52	THR	0	0.027	0.002	20.798	0.671	0.671	0.000	0.000	0.000	0.000
53	D	53	THR	0	-0.066	-0.061	18.366	0.017	0.017	0.000	0.000	0.000	0.000
54	D	54	ALA	0	-0.030	0.000	20.884	-0.130	-0.130	0.000	0.000	0.000	0.000
55	D	55	GLY	0	0.010	0.001	24.400	-0.325	-0.325	0.000	0.000	0.000	0.000
56	D	56	ASP	-1	-0.873	-0.903	25.458	10.560	10.560	0.000	0.000	0.000	0.000
57	D	57	THR	0	-0.052	-0.036	25.460	0.361	0.361	0.000	0.000	0.000	0.000
58	D	58	TYR	0	-0.005	0.007	25.762	-0.535	-0.535	0.000	0.000	0.000	0.000
59	D	59	TYR	0	0.026	0.005	26.805	0.458	0.458	0.000	0.000	0.000	0.000
60	D	60	PRO	0	0.029	0.044	28.031	-0.339	-0.339	0.000	0.000	0.000	0.000
61	D	61	GLY	0	0.002	-0.017	30.978	-0.152	-0.152	0.000	0.000	0.000	0.000
62	D	62	SER	0	-0.023	-0.024	30.897	-0.224	-0.224	0.000	0.000	0.000	0.000
63	D	63	VAL	0	0.015	0.001	28.730	-0.155	-0.155	0.000	0.000	0.000	0.000
64	D	64	LYS	1	0.948	0.968	32.049	-8.661	-8.661	0.000	0.000	0.000	0.000
65	D	65	GLY	0	0.005	0.014	33.140	-0.062	-0.062	0.000	0.000	0.000	0.000
66	D	66	ARG	1	0.839	0.919	33.267	-8.366	-8.366	0.000	0.000	0.000	0.000
67	D	67	PHE	0	0.030	0.013	27.516	0.050	0.050	0.000	0.000	0.000	0.000
68	D	68	THR	0	0.009	0.004	28.329	-0.083	-0.083	0.000	0.000	0.000	0.000
69	D	69	THR	0	0.032	0.029	22.233	0.239	0.239	0.000	0.000	0.000	0.000
70	D	70	SER	0	-0.016	-0.007	23.004	-0.378	-0.378	0.000	0.000	0.000	0.000
71	D	71	ARG	1	0.811	0.891	16.330	-15.009	-15.009	0.000	0.000	0.000	0.000
72	D	72	GLU	-1	-0.868	-0.952	19.043	11.795	11.795	0.000	0.000	0.000	0.000
73	D	73	ASN	0	0.051	0.025	17.309	1.048	1.048	0.000	0.000	0.000	0.000
74	D	74	ALA	0	0.016	0.021	17.001	0.599	0.599	0.000	0.000	0.000	0.000
75	D	75	LYS	1	0.892	0.946	16.474	-12.832	-12.832	0.000	0.000	0.000	0.000
76	D	76	ASN	0	-0.005	0.013	11.979	0.778	0.778	0.000	0.000	0.000	0.000
77	D	77	SER	0	0.018	0.007	13.138	0.804	0.804	0.000	0.000	0.000	0.000
78	D	78	LEU	0	-0.009	-0.001	15.718	-0.646	-0.646	0.000	0.000	0.000	0.000
79	D	79	TYR	0	-0.009	-0.030	17.799	0.101	0.101	0.000	0.000	0.000	0.000
80	D	80	LEU	0	0.008	0.013	20.765	-0.146	-0.146	0.000	0.000	0.000	0.000
81	D	81	GLN	0	0.020	0.030	23.568	0.146	0.146	0.000	0.000	0.000	0.000
82	D	82	MET	0	-0.005	-0.001	25.858	0.032	0.032	0.000	0.000	0.000	0.000
83	D	83	ASN	0	0.022	-0.012	29.026	-0.016	-0.016	0.000	0.000	0.000	0.000
84	D	84	SER	0	-0.006	-0.003	32.758	-0.028	-0.028	0.000	0.000	0.000	0.000
85	D	85	LEU	0	0.028	0.029	29.652	-0.094	-0.094	0.000	0.000	0.000	0.000
86	D	86	ARG	1	0.776	0.837	32.855	-9.117	-9.117	0.000	0.000	0.000	0.000
87	D	87	ALA	0	0.029	0.000	34.388	0.200	0.200	0.000	0.000	0.000	0.000
88	D	88	GLY	0	0.010	0.004	34.114	0.111	0.111	0.000	0.000	0.000	0.000
89	D	89	ASP	-1	-0.781	-0.832	30.609	9.490	9.490	0.000	0.000	0.000	0.000
90	D	90	THR	0	-0.003	0.021	29.279	0.339	0.339	0.000	0.000	0.000	0.000
91	D	91	GLY	0	0.036	0.011	26.640	-0.032	-0.032	0.000	0.000	0.000	0.000
92	D	92	VAL	0	-0.045	-0.011	20.225	-0.055	-0.055	0.000	0.000	0.000	0.000
93	D	93	TYR	0	-0.010	-0.036	21.537	-0.079	-0.079	0.000	0.000	0.000	0.000
94	D	94	TYR	0	0.035	0.015	16.300	-0.030	-0.030	0.000	0.000	0.000	0.000
95	D	96	THR	0	0.012	-0.016	13.796	0.693	0.693	0.000	0.000	0.000	0.000
96	D	97	ARG	1	0.899	0.957	9.967	-26.049	-26.049	0.000	0.000	0.000	0.000
97	D	98	GLY	0	-0.016	-0.010	13.040	1.590	1.590	0.000	0.000	0.000	0.000
98	D	99	VAL	0	0.002	0.014	15.455	-0.847	-0.847	0.000	0.000	0.000	0.000
99	D	100	ARG	1	0.828	0.913	14.602	-16.581	-16.581	0.000	0.000	0.000	0.000
100	D	101	GLU	-1	-0.802	-0.879	16.968	13.792	13.792	0.000	0.000	0.000	0.000
101	D	102	VAL	0	0.002	-0.001	20.280	-0.297	-0.297	0.000	0.000	0.000	0.000
102	D	103	GLY	0	-0.003	-0.009	21.645	0.353	0.353	0.000	0.000	0.000	0.000
103	D	104	ALA	0	0.008	0.025	17.234	-0.134	-0.134	0.000	0.000	0.000	0.000
104	D	105	THR	0	-0.001	-0.008	17.613	0.465	0.465	0.000	0.000	0.000	0.000
105	D	106	GLY	0	-0.070	-0.047	17.519	-0.649	-0.649	0.000	0.000	0.000	0.000
106	D	107	ASP	-1	-0.835	-0.902	14.041	19.175	19.175	0.000	0.000	0.000	0.000
107	D	108	ASP	-1	-0.790	-0.868	10.685	27.154	27.154	0.000	0.000	0.000	0.000
108	D	109	PRO	0	-0.015	-0.010	11.464	-1.891	-1.891	0.000	0.000	0.000	0.000
109	D	110	PHE	0	-0.020	0.004	14.334	0.187	0.187	0.000	0.000	0.000	0.000
110	D	111	TYR	0	0.016	0.004	10.804	-0.293	-0.293	0.000	0.000	0.000	0.000
111	D	112	TYR	0	0.015	0.001	17.419	0.211	0.211	0.000	0.000	0.000	0.000
112	D	113	GLY	0	0.005	-0.002	17.171	-0.398	-0.398	0.000	0.000	0.000	0.000
113	D	114	MET	0	-0.051	-0.015	14.958	0.619	0.619	0.000	0.000	0.000	0.000
114	D	115	TYR	0	0.010	0.018	6.197	-2.183	-2.183	0.000	0.000	0.000	0.000
115	D	116	VAL	0	0.004	0.007	7.399	1.328	1.328	0.000	0.000	0.000	0.000
116	D	117	TRP	0	-0.005	-0.028	9.862	-3.240	-3.240	0.000	0.000	0.000	0.000
117	D	118	GLY	0	0.051	0.041	10.089	1.831	1.831	0.000	0.000	0.000	0.000
118	D	119	GLN	0	-0.058	-0.036	12.107	0.628	0.628	0.000	0.000	0.000	0.000
119	D	120	GLY	0	0.019	0.015	13.650	-0.903	-0.903	0.000	0.000	0.000	0.000
120	D	121	THR	0	-0.085	-0.055	17.031	-0.104	-0.104	0.000	0.000	0.000	0.000
121	D	122	THR	0	-0.036	-0.004	19.950	-0.202	-0.202	0.000	0.000	0.000	0.000
122	D	123	VAL	0	-0.012	-0.006	23.437	-0.169	-0.169	0.000	0.000	0.000	0.000
123	D	124	THR	0	0.005	-0.003	26.471	-0.025	-0.025	0.000	0.000	0.000	0.000
124	D	125	VAL	0	0.003	0.005	30.169	-0.038	-0.038	0.000	0.000	0.000	0.000
125	D	126	SER	0	-0.048	-0.052	33.574	-0.151	-0.151	0.000	0.000	0.000	0.000
126	D	127	GLY	0	0.032	0.003	36.517	-0.034	-0.034	0.000	0.000	0.000	0.000
127	D	128	ALA	0	-0.016	-0.017	39.774	-0.196	-0.196	0.000	0.000	0.000	0.000
128	D	129	SER	0	0.025	0.018	36.290	0.039	0.039	0.000	0.000	0.000	0.000
129	D	130	THR	0	-0.022	0.001	35.568	-0.130	-0.130	0.000	0.000	0.000	0.000
130	D	131	LYS	1	0.952	0.992	37.774	-7.217	-7.217	0.000	0.000	0.000	0.000
131	D	132	GLY	0	0.067	0.038	38.640	0.199	0.199	0.000	0.000	0.000	0.000
132	D	133	PRO	0	-0.048	-0.020	38.091	-0.118	-0.118	0.000	0.000	0.000	0.000
133	D	134	SER	0	0.020	0.026	40.724	-0.113	-0.113	0.000	0.000	0.000	0.000
134	D	135	VAL	0	0.008	-0.017	41.672	0.135	0.135	0.000	0.000	0.000	0.000
135	D	136	PHE	0	-0.021	-0.012	44.503	-0.139	-0.139	0.000	0.000	0.000	0.000
136	D	137	PRO	0	-0.021	-0.009	46.120	0.055	0.055	0.000	0.000	0.000	0.000
137	D	138	LEU	0	-0.004	0.013	47.846	-0.128	-0.128	0.000	0.000	0.000	0.000
138	D	139	ALA	0	-0.005	-0.013	50.925	0.036	0.036	0.000	0.000	0.000	0.000
139	D	140	PRO	0	-0.016	-0.027	54.072	0.001	0.001	0.000	0.000	0.000	0.000
140	D	141	SER	0	-0.022	0.013	56.783	-0.113	-0.113	0.000	0.000	0.000	0.000
141	D	142	SER	0	0.015	0.011	53.263	-0.054	-0.054	0.000	0.000	0.000	0.000
142	D	143	LYS	1	0.924	0.970	55.575	-5.764	-5.764	0.000	0.000	0.000	0.000
143	D	144	SER	0	-0.002	-0.024	56.136	-0.133	-0.133	0.000	0.000	0.000	0.000
144	D	145	THR	0	-0.012	0.004	54.421	0.144	0.144	0.000	0.000	0.000	0.000
145	D	146	SER	0	-0.028	-0.032	53.862	-0.138	-0.138	0.000	0.000	0.000	0.000
146	D	147	GLY	0	0.044	0.023	51.869	0.094	0.094	0.000	0.000	0.000	0.000
147	D	148	GLY	0	0.017	0.017	50.663	0.113	0.113	0.000	0.000	0.000	0.000
148	D	149	THR	0	-0.065	-0.042	50.676	0.028	0.028	0.000	0.000	0.000	0.000
149	D	150	ALA	0	0.036	0.035	49.001	-0.082	-0.082	0.000	0.000	0.000	0.000
150	D	151	ALA	0	0.025	0.006	46.160	0.179	0.179	0.000	0.000	0.000	0.000
151	D	152	LEU	0	-0.011	0.009	46.552	-0.145	-0.145	0.000	0.000	0.000	0.000
152	D	153	GLY	0	0.023	0.001	44.442	0.188	0.188	0.000	0.000	0.000	0.000
153	D	154	CYS	0	-0.060	-0.034	41.766	0.011	0.011	0.000	0.000	0.000	0.000
154	D	155	LEU	0	0.016	0.022	42.742	0.178	0.178	0.000	0.000	0.000	0.000
155	D	156	VAL	0	-0.005	0.004	38.213	-0.105	-0.105	0.000	0.000	0.000	0.000
156	D	157	LYS	1	0.853	0.885	40.778	-6.736	-6.736	0.000	0.000	0.000	0.000
157	D	158	ASP	-1	-0.815	-0.887	41.832	6.841	6.841	0.000	0.000	0.000	0.000
158	D	159	TYR	0	0.054	0.034	33.753	-0.059	-0.059	0.000	0.000	0.000	0.000
159	D	160	PHE	0	0.017	0.008	34.825	0.113	0.113	0.000	0.000	0.000	0.000
160	D	161	PRO	0	-0.001	0.006	31.455	-0.150	-0.150	0.000	0.000	0.000	0.000
161	D	162	GLU	-1	-0.805	-0.884	29.813	9.649	9.649	0.000	0.000	0.000	0.000
162	D	163	PRO	0	-0.033	-0.031	27.564	0.133	0.133	0.000	0.000	0.000	0.000
163	D	164	VAL	0	0.010	-0.009	30.531	-0.147	-0.147	0.000	0.000	0.000	0.000
164	D	165	THR	0	-0.042	-0.013	30.359	0.170	0.170	0.000	0.000	0.000	0.000
165	D	166	VAL	0	0.029	0.010	32.547	-0.305	-0.305	0.000	0.000	0.000	0.000
166	D	167	SER	0	-0.039	-0.030	34.009	0.305	0.305	0.000	0.000	0.000	0.000
167	D	168	TRP	0	0.062	0.024	36.345	-0.316	-0.316	0.000	0.000	0.000	0.000
168	D	169	ASN	0	0.014	-0.002	38.772	0.118	0.118	0.000	0.000	0.000	0.000
169	D	170	SER	0	-0.010	-0.010	37.183	0.006	0.006	0.000	0.000	0.000	0.000
170	D	171	GLY	0	0.018	0.018	34.830	0.221	0.221	0.000	0.000	0.000	0.000
171	D	172	ALA	0	-0.011	0.010	35.555	0.128	0.128	0.000	0.000	0.000	0.000
172	D	173	LEU	0	-0.019	-0.002	38.309	-0.001	-0.001	0.000	0.000	0.000	0.000
173	D	174	THR	0	0.019	0.005	34.090	0.189	0.189	0.000	0.000	0.000	0.000
174	D	175	SER	0	-0.032	-0.034	35.577	0.140	0.140	0.000	0.000	0.000	0.000
175	D	176	GLY	0	0.033	0.023	37.915	-0.151	-0.151	0.000	0.000	0.000	0.000
176	D	177	VAL	0	-0.029	-0.014	36.588	-0.153	-0.153	0.000	0.000	0.000	0.000
177	D	178	HIS	0	-0.009	0.005	36.625	0.286	0.286	0.000	0.000	0.000	0.000
178	D	179	THR	0	0.005	-0.005	33.026	-0.288	-0.288	0.000	0.000	0.000	0.000
179	D	180	PHE	0	-0.019	-0.014	34.271	0.241	0.241	0.000	0.000	0.000	0.000
180	D	181	PRO	0	0.012	-0.006	32.200	0.054	0.054	0.000	0.000	0.000	0.000
181	D	182	ALA	0	-0.017	0.009	32.505	-0.301	-0.301	0.000	0.000	0.000	0.000
182	D	183	VAL	0	0.002	-0.006	34.161	0.150	0.150	0.000	0.000	0.000	0.000
183	D	184	LEU	0	-0.039	-0.009	35.847	-0.184	-0.184	0.000	0.000	0.000	0.000
184	D	185	GLN	0	0.001	0.010	37.719	-0.132	-0.132	0.000	0.000	0.000	0.000
185	D	186	SER	0	0.019	-0.007	41.350	0.082	0.082	0.000	0.000	0.000	0.000
186	D	187	SER	0	-0.007	-0.013	43.874	-0.121	-0.121	0.000	0.000	0.000	0.000
187	D	188	GLY	0	-0.016	0.010	39.973	0.003	0.003	0.000	0.000	0.000	0.000
188	D	189	LEU	0	-0.046	-0.024	38.780	-0.133	-0.133	0.000	0.000	0.000	0.000
189	D	190	TYR	0	-0.033	-0.042	31.608	-0.114	-0.114	0.000	0.000	0.000	0.000
190	D	191	SER	0	-0.074	-0.031	37.914	-0.252	-0.252	0.000	0.000	0.000	0.000
191	D	192	LEU	0	0.024	0.021	34.784	0.157	0.157	0.000	0.000	0.000	0.000
192	D	193	SER	0	0.039	0.019	38.536	-0.232	-0.232	0.000	0.000	0.000	0.000
193	D	194	SER	0	-0.021	-0.005	38.333	0.247	0.247	0.000	0.000	0.000	0.000
194	D	195	VAL	0	0.011	0.001	39.786	-0.244	-0.244	0.000	0.000	0.000	0.000
195	D	196	VAL	0	0.020	0.011	40.559	0.234	0.234	0.000	0.000	0.000	0.000
196	D	197	THR	0	0.006	0.002	42.625	-0.134	-0.134	0.000	0.000	0.000	0.000
197	D	198	VAL	0	-0.035	-0.012	44.861	0.067	0.067	0.000	0.000	0.000	0.000
198	D	199	PRO	0	0.043	0.009	47.190	-0.074	-0.074	0.000	0.000	0.000	0.000
199	D	200	SER	0	0.026	-0.008	49.858	-0.036	-0.036	0.000	0.000	0.000	0.000
200	D	201	SER	0	0.009	0.017	53.496	-0.123	-0.123	0.000	0.000	0.000	0.000
201	D	202	SER	0	-0.036	-0.011	50.558	-0.052	-0.052	0.000	0.000	0.000	0.000
202	D	203	LEU	0	0.008	0.011	51.727	0.085	0.085	0.000	0.000	0.000	0.000
203	D	204	GLY	0	0.039	0.016	53.016	0.032	0.032	0.000	0.000	0.000	0.000
204	D	205	THR	0	-0.040	-0.011	51.836	-0.010	-0.010	0.000	0.000	0.000	0.000
205	D	206	GLN	0	0.024	-0.003	47.278	0.028	0.028	0.000	0.000	0.000	0.000
206	D	207	THR	0	-0.042	-0.001	48.755	0.059	0.059	0.000	0.000	0.000	0.000
207	D	208	TYR	0	0.060	0.035	44.409	0.096	0.096	0.000	0.000	0.000	0.000
208	D	209	ILE	0	-0.041	-0.042	42.489	-0.111	-0.111	0.000	0.000	0.000	0.000
209	D	211	ASN	0	0.007	0.003	38.213	0.021	0.021	0.000	0.000	0.000	0.000
210	D	212	VAL	0	0.008	0.003	37.390	0.199	0.199	0.000	0.000	0.000	0.000
211	D	213	ASN	0	0.015	-0.003	32.051	-0.305	-0.305	0.000	0.000	0.000	0.000
212	D	214	HIS	0	0.003	-0.006	33.861	0.097	0.097	0.000	0.000	0.000	0.000
213	D	215	LYS	1	0.962	0.983	26.408	-10.471	-10.471	0.000	0.000	0.000	0.000
214	D	216	PRO	0	-0.048	-0.015	31.458	-0.051	-0.051	0.000	0.000	0.000	0.000
215	D	217	SER	0	0.030	0.008	33.207	-0.038	-0.038	0.000	0.000	0.000	0.000
216	D	218	ASN	0	-0.030	-0.028	33.397	-0.155	-0.155	0.000	0.000	0.000	0.000
217	D	219	THR	0	0.030	0.042	36.193	-0.041	-0.041	0.000	0.000	0.000	0.000
218	D	220	LYS	1	0.890	0.936	34.948	-8.110	-8.110	0.000	0.000	0.000	0.000
219	D	221	VAL	0	-0.008	0.002	39.566	-0.207	-0.207	0.000	0.000	0.000	0.000
220	D	222	ASP	-1	-0.803	-0.890	41.485	7.516	7.516	0.000	0.000	0.000	0.000
221	D	223	LYS	1	0.918	0.959	43.840	-6.348	-6.348	0.000	0.000	0.000	0.000
222	D	224	ARG	1	0.936	0.972	46.063	-6.098	-6.098	0.000	0.000	0.000	0.000
223	D	225	VAL	0	0.038	0.024	46.252	-0.093	-0.093	0.000	0.000	0.000	0.000
224	D	226	GLU	-1	-0.841	-0.928	48.902	5.814	5.814	0.000	0.000	0.000	0.000
225	D	227	PRO	0	-0.075	-0.022	52.651	-0.094	-0.094	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:1:GLU)