FMO DATABASE

FMODB ID: 94252

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2209928.48085
FMO2-HF: Nuclear repulsion	2125492.060052
FMO2-HF: Total energy	-84436.420798
FMO2-MP2: Total energy	-84681.800676

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.
-27.321	-25.939	0.029	-0.497	-0.913	0.002

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 : -0.938 / q_NPA : -0.981

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	0.014	0.003	3.750	-0.739	0.275	-0.006	-0.366	-0.642	0.002
4	D	4	LEU	0	0.001	-0.007	6.359	-2.352	-2.352	0.000	0.000	0.000	0.000
5	D	5	VAL	0	-0.019	-0.006	8.862	-0.324	-0.324	0.000	0.000	0.000	0.000
6	D	6	GLU	-1	-0.794	-0.913	11.392	16.391	16.391	0.000	0.000	0.000	0.000
7	D	7	SER	0	-0.010	-0.008	15.156	-0.273	-0.273	0.000	0.000	0.000	0.000
8	D	8	GLY	0	0.049	0.012	17.917	-0.212	-0.212	0.000	0.000	0.000	0.000
9	D	9	GLY	0	-0.014	0.001	21.697	-0.147	-0.147	0.000	0.000	0.000	0.000
10	D	10	GLY	0	0.026	0.013	24.420	0.313	0.313	0.000	0.000	0.000	0.000
11	D	11	LEU	0	-0.059	-0.015	27.038	-0.203	-0.203	0.000	0.000	0.000	0.000
12	D	12	VAL	0	0.034	0.016	30.165	-0.009	-0.009	0.000	0.000	0.000	0.000
13	D	13	GLN	0	0.022	0.003	32.839	0.023	0.023	0.000	0.000	0.000	0.000
14	D	14	PRO	0	0.007	0.003	35.720	0.185	0.185	0.000	0.000	0.000	0.000
15	D	15	GLY	0	0.036	0.034	36.636	-0.235	-0.235	0.000	0.000	0.000	0.000
16	D	16	GLY	0	-0.030	-0.012	34.900	-0.098	-0.098	0.000	0.000	0.000	0.000
17	D	17	SER	0	-0.038	-0.045	31.858	0.089	0.089	0.000	0.000	0.000	0.000
18	D	18	LEU	0	-0.015	0.002	25.983	-0.061	-0.061	0.000	0.000	0.000	0.000
19	D	19	ARG	1	0.926	0.974	22.848	-11.406	-11.406	0.000	0.000	0.000	0.000
20	D	20	LEU	0	-0.012	0.004	20.672	0.066	0.066	0.000	0.000	0.000	0.000
21	D	21	SER	0	-0.021	-0.021	17.948	-0.313	-0.313	0.000	0.000	0.000	0.000
22	D	22	CYS	0	-0.056	-0.012	14.364	-0.099	-0.099	0.000	0.000	0.000	0.000
23	D	23	ALA	0	0.040	0.036	11.308	-0.098	-0.098	0.000	0.000	0.000	0.000
24	D	24	ALA	0	0.027	0.013	9.344	0.970	0.970	0.000	0.000	0.000	0.000
25	D	25	SER	0	-0.049	-0.028	5.201	-0.402	-0.402	0.000	0.000	0.000	0.000
26	D	26	GLY	0	0.081	0.025	3.403	1.518	1.660	0.036	-0.128	-0.050	0.000
27	D	27	PHE	0	-0.017	-0.005	4.121	2.458	2.684	-0.001	-0.003	-0.221	0.000
28	D	28	THR	0	0.038	0.026	7.199	-1.400	-1.400	0.000	0.000	0.000	0.000
29	D	29	PHE	0	0.067	0.026	10.935	-0.543	-0.543	0.000	0.000	0.000	0.000
30	D	30	ASN	0	-0.017	-0.036	12.763	0.415	0.415	0.000	0.000	0.000	0.000
31	D	31	ILE	0	0.019	0.024	13.270	-0.834	-0.834	0.000	0.000	0.000	0.000
32	D	32	TYR	0	-0.053	-0.053	10.990	0.159	0.159	0.000	0.000	0.000	0.000
33	D	33	ASP	-1	-0.864	-0.916	15.453	13.989	13.989	0.000	0.000	0.000	0.000
34	D	34	MET	0	-0.064	-0.027	13.104	1.307	1.307	0.000	0.000	0.000	0.000
35	D	35	HIS	0	-0.023	-0.039	16.962	-0.441	-0.441	0.000	0.000	0.000	0.000
36	D	36	TRP	0	0.006	0.016	18.201	0.644	0.644	0.000	0.000	0.000	0.000
37	D	37	VAL	0	-0.013	-0.012	19.434	-0.718	-0.718	0.000	0.000	0.000	0.000
38	D	38	ARG	1	0.846	0.925	21.028	-10.205	-10.205	0.000	0.000	0.000	0.000
39	D	39	GLN	0	0.015	0.006	21.734	-0.626	-0.626	0.000	0.000	0.000	0.000
40	D	40	ALA	0	0.019	0.016	24.440	-0.004	-0.004	0.000	0.000	0.000	0.000
41	D	41	PRO	0	-0.008	-0.015	27.068	0.244	0.244	0.000	0.000	0.000	0.000
42	D	42	GLY	0	-0.026	0.008	28.633	0.065	0.065	0.000	0.000	0.000	0.000
43	D	43	LYS	1	0.970	0.975	26.651	-11.287	-11.287	0.000	0.000	0.000	0.000
44	D	44	GLY	0	-0.008	-0.004	26.595	-0.337	-0.337	0.000	0.000	0.000	0.000
45	D	45	LEU	0	-0.008	-0.003	20.517	-0.062	-0.062	0.000	0.000	0.000	0.000
46	D	46	GLU	-1	-0.835	-0.915	24.601	10.191	10.191	0.000	0.000	0.000	0.000
47	D	47	TRP	0	0.003	0.002	23.008	0.134	0.134	0.000	0.000	0.000	0.000
48	D	48	VAL	0	-0.017	-0.018	24.137	-0.525	-0.525	0.000	0.000	0.000	0.000
49	D	49	SER	0	0.008	-0.007	23.647	-0.292	-0.292	0.000	0.000	0.000	0.000
50	D	50	SER	0	-0.046	-0.024	21.956	0.689	0.689	0.000	0.000	0.000	0.000
51	D	51	ILE	0	-0.017	0.011	20.537	-0.627	-0.627	0.000	0.000	0.000	0.000
52	D	52	THR	0	0.071	0.047	20.750	0.686	0.686	0.000	0.000	0.000	0.000
53	D	53	THR	0	-0.035	-0.021	18.366	-0.020	-0.020	0.000	0.000	0.000	0.000
54	D	54	ALA	0	-0.011	0.004	20.858	-0.059	-0.059	0.000	0.000	0.000	0.000
55	D	55	GLY	0	-0.033	-0.009	23.758	-0.349	-0.349	0.000	0.000	0.000	0.000
56	D	56	ASP	-1	-0.889	-0.942	24.981	10.228	10.228	0.000	0.000	0.000	0.000
57	D	57	THR	0	-0.063	-0.037	25.435	0.366	0.366	0.000	0.000	0.000	0.000
58	D	58	TYR	0	0.012	0.007	25.881	-0.407	-0.407	0.000	0.000	0.000	0.000
59	D	59	TYR	0	0.010	0.000	26.871	0.472	0.472	0.000	0.000	0.000	0.000
60	D	60	PRO	0	0.009	0.038	27.887	-0.380	-0.380	0.000	0.000	0.000	0.000
61	D	61	GLY	0	-0.004	-0.023	30.880	-0.112	-0.112	0.000	0.000	0.000	0.000
62	D	62	SER	0	-0.014	0.002	30.825	-0.201	-0.201	0.000	0.000	0.000	0.000
63	D	63	VAL	0	0.013	-0.017	29.609	-0.261	-0.261	0.000	0.000	0.000	0.000
64	D	64	LYS	1	0.930	0.980	32.232	-8.499	-8.499	0.000	0.000	0.000	0.000
65	D	65	GLY	0	-0.032	-0.008	33.413	-0.054	-0.054	0.000	0.000	0.000	0.000
66	D	66	ARG	1	0.902	0.958	33.529	-8.244	-8.244	0.000	0.000	0.000	0.000
67	D	67	PHE	0	0.038	0.015	27.446	0.125	0.125	0.000	0.000	0.000	0.000
68	D	68	THR	0	0.021	0.008	28.325	-0.059	-0.059	0.000	0.000	0.000	0.000
69	D	69	THR	0	0.030	0.010	22.290	0.073	0.073	0.000	0.000	0.000	0.000
70	D	70	SER	0	-0.013	0.001	23.073	-0.298	-0.298	0.000	0.000	0.000	0.000
71	D	71	ARG	1	0.837	0.911	16.480	-14.808	-14.808	0.000	0.000	0.000	0.000
72	D	72	GLU	-1	-0.927	-0.955	18.872	11.484	11.484	0.000	0.000	0.000	0.000
73	D	73	ASN	0	0.042	-0.003	17.001	0.771	0.771	0.000	0.000	0.000	0.000
74	D	74	ALA	0	0.010	0.028	16.450	0.575	0.575	0.000	0.000	0.000	0.000
75	D	75	LYS	1	0.931	0.951	16.439	-12.818	-12.818	0.000	0.000	0.000	0.000
76	D	76	ASN	0	-0.008	-0.001	11.824	0.939	0.939	0.000	0.000	0.000	0.000
77	D	77	SER	0	0.010	0.021	13.281	0.778	0.778	0.000	0.000	0.000	0.000
78	D	78	LEU	0	0.006	0.009	15.667	-0.636	-0.636	0.000	0.000	0.000	0.000
79	D	79	TYR	0	-0.036	-0.042	18.010	0.206	0.206	0.000	0.000	0.000	0.000
80	D	80	LEU	0	-0.003	0.008	20.947	-0.199	-0.199	0.000	0.000	0.000	0.000
81	D	81	GLN	0	-0.022	-0.003	23.729	0.139	0.139	0.000	0.000	0.000	0.000
82	D	82	MET	0	0.010	0.012	26.363	-0.079	-0.079	0.000	0.000	0.000	0.000
83	D	83	ASN	0	0.041	0.004	29.174	-0.028	-0.028	0.000	0.000	0.000	0.000
84	D	84	SER	0	-0.029	-0.031	32.807	-0.005	-0.005	0.000	0.000	0.000	0.000
85	D	85	LEU	0	-0.008	0.015	29.901	-0.148	-0.148	0.000	0.000	0.000	0.000
86	D	86	ARG	1	0.907	0.953	33.512	-9.165	-9.165	0.000	0.000	0.000	0.000
87	D	87	ALA	0	0.016	-0.005	34.980	0.125	0.125	0.000	0.000	0.000	0.000
88	D	88	GLY	0	0.025	-0.007	34.225	0.132	0.132	0.000	0.000	0.000	0.000
89	D	89	ASP	-1	-0.835	-0.915	30.848	9.616	9.616	0.000	0.000	0.000	0.000
90	D	90	THR	0	-0.016	0.010	29.525	0.314	0.314	0.000	0.000	0.000	0.000
91	D	91	GLY	0	0.037	0.018	26.746	-0.027	-0.027	0.000	0.000	0.000	0.000
92	D	92	VAL	0	-0.026	-0.008	20.177	-0.046	-0.046	0.000	0.000	0.000	0.000
93	D	93	TYR	0	-0.021	-0.022	21.561	-0.089	-0.089	0.000	0.000	0.000	0.000
94	D	94	TYR	0	-0.012	-0.004	16.213	-0.183	-0.183	0.000	0.000	0.000	0.000
95	D	96	THR	0	0.002	-0.010	13.745	1.125	1.125	0.000	0.000	0.000	0.000
96	D	97	ARG	1	0.941	0.982	7.553	-28.223	-28.223	0.000	0.000	0.000	0.000
97	D	98	GLY	0	-0.011	-0.004	13.475	1.014	1.014	0.000	0.000	0.000	0.000
98	D	99	VAL	0	-0.011	0.000	16.037	-0.522	-0.522	0.000	0.000	0.000	0.000
99	D	100	ARG	1	0.917	0.959	14.897	-16.484	-16.484	0.000	0.000	0.000	0.000
100	D	101	GLU	-1	-0.874	-0.941	16.645	13.469	13.469	0.000	0.000	0.000	0.000
101	D	102	VAL	0	0.035	0.008	19.846	-0.526	-0.526	0.000	0.000	0.000	0.000
102	D	103	GLY	0	-0.050	-0.009	21.606	0.247	0.247	0.000	0.000	0.000	0.000
103	D	104	ALA	0	-0.007	-0.002	16.962	-0.010	-0.010	0.000	0.000	0.000	0.000
104	D	105	THR	0	-0.023	-0.024	17.662	0.271	0.271	0.000	0.000	0.000	0.000
105	D	106	GLY	0	-0.030	-0.011	17.813	-0.829	-0.829	0.000	0.000	0.000	0.000
106	D	107	ASP	-1	-0.890	-0.931	13.781	19.757	19.757	0.000	0.000	0.000	0.000
107	D	108	ASP	-1	-0.856	-0.908	10.826	26.102	26.102	0.000	0.000	0.000	0.000
108	D	109	PRO	0	0.006	-0.010	11.682	-1.852	-1.852	0.000	0.000	0.000	0.000
109	D	110	PHE	0	-0.030	-0.010	14.474	0.211	0.211	0.000	0.000	0.000	0.000
110	D	111	TYR	0	-0.004	-0.009	11.803	0.109	0.109	0.000	0.000	0.000	0.000
111	D	112	TYR	0	0.023	0.006	17.551	0.174	0.174	0.000	0.000	0.000	0.000
112	D	113	GLY	0	-0.015	-0.011	17.346	-0.413	-0.413	0.000	0.000	0.000	0.000
113	D	114	MET	0	-0.034	-0.011	14.951	0.383	0.383	0.000	0.000	0.000	0.000
114	D	115	TYR	0	-0.008	-0.002	6.427	-1.870	-1.870	0.000	0.000	0.000	0.000
115	D	116	VAL	0	-0.002	0.003	6.977	0.796	0.796	0.000	0.000	0.000	0.000
116	D	117	TRP	0	0.029	0.005	9.568	-3.153	-3.153	0.000	0.000	0.000	0.000
117	D	118	GLY	0	0.052	0.038	10.321	1.979	1.979	0.000	0.000	0.000	0.000
118	D	119	GLN	0	-0.009	-0.019	11.984	0.442	0.442	0.000	0.000	0.000	0.000
119	D	120	GLY	0	0.038	0.030	14.312	-0.985	-0.985	0.000	0.000	0.000	0.000
120	D	121	THR	0	-0.061	-0.052	17.565	0.021	0.021	0.000	0.000	0.000	0.000
121	D	122	THR	0	-0.057	-0.016	20.359	-0.229	-0.229	0.000	0.000	0.000	0.000
122	D	123	VAL	0	0.031	0.015	23.993	-0.241	-0.241	0.000	0.000	0.000	0.000
123	D	124	THR	0	-0.037	-0.032	26.808	-0.125	-0.125	0.000	0.000	0.000	0.000
124	D	125	VAL	0	0.000	0.013	30.625	-0.058	-0.058	0.000	0.000	0.000	0.000
125	D	126	SER	0	-0.074	-0.058	33.994	-0.166	-0.166	0.000	0.000	0.000	0.000
126	D	127	GLY	0	0.033	0.006	36.829	-0.031	-0.031	0.000	0.000	0.000	0.000
127	D	128	ALA	0	-0.019	-0.017	40.195	-0.193	-0.193	0.000	0.000	0.000	0.000
128	D	129	SER	0	0.017	0.003	36.103	-0.035	-0.035	0.000	0.000	0.000	0.000
129	D	130	THR	0	-0.035	-0.007	35.581	-0.118	-0.118	0.000	0.000	0.000	0.000
130	D	131	LYS	1	0.957	0.989	38.026	-7.246	-7.246	0.000	0.000	0.000	0.000
131	D	132	GLY	0	0.061	0.035	39.603	0.179	0.179	0.000	0.000	0.000	0.000
132	D	133	PRO	0	-0.008	-0.012	38.884	-0.080	-0.080	0.000	0.000	0.000	0.000
133	D	134	SER	0	-0.004	0.016	41.381	-0.134	-0.134	0.000	0.000	0.000	0.000
134	D	135	VAL	0	0.004	-0.015	42.185	0.048	0.048	0.000	0.000	0.000	0.000
135	D	136	PHE	0	-0.025	-0.012	45.207	-0.126	-0.126	0.000	0.000	0.000	0.000
136	D	137	PRO	0	-0.041	-0.026	47.394	0.033	0.033	0.000	0.000	0.000	0.000
137	D	138	LEU	0	0.023	0.014	48.658	-0.089	-0.089	0.000	0.000	0.000	0.000
138	D	139	ALA	0	-0.005	-0.008	51.593	0.017	0.017	0.000	0.000	0.000	0.000
139	D	140	PRO	0	0.037	0.005	55.018	0.022	0.022	0.000	0.000	0.000	0.000
140	D	141	SER	0	-0.013	0.010	57.532	-0.083	-0.083	0.000	0.000	0.000	0.000
141	D	142	SER	0	0.040	0.020	54.315	-0.018	-0.018	0.000	0.000	0.000	0.000
142	D	143	LYS	1	0.946	0.981	55.531	-5.816	-5.816	0.000	0.000	0.000	0.000
143	D	144	SER	0	-0.051	-0.042	56.309	-0.078	-0.078	0.000	0.000	0.000	0.000
144	D	145	THR	0	0.022	0.019	54.874	0.122	0.122	0.000	0.000	0.000	0.000
145	D	146	SER	0	-0.033	-0.029	54.380	-0.138	-0.138	0.000	0.000	0.000	0.000
146	D	147	GLY	0	0.042	0.029	51.651	0.085	0.085	0.000	0.000	0.000	0.000
147	D	148	GLY	0	0.020	0.013	50.392	0.118	0.118	0.000	0.000	0.000	0.000
148	D	149	THR	0	-0.053	-0.043	50.612	0.052	0.052	0.000	0.000	0.000	0.000
149	D	150	ALA	0	0.046	0.034	49.236	-0.097	-0.097	0.000	0.000	0.000	0.000
150	D	151	ALA	0	-0.011	-0.018	46.631	0.173	0.173	0.000	0.000	0.000	0.000
151	D	152	LEU	0	-0.013	0.008	46.886	-0.132	-0.132	0.000	0.000	0.000	0.000
152	D	153	GLY	0	0.009	0.006	44.772	0.147	0.147	0.000	0.000	0.000	0.000
153	D	154	CYS	0	-0.060	-0.026	42.828	0.025	0.025	0.000	0.000	0.000	0.000
154	D	155	LEU	0	0.027	0.020	43.694	0.085	0.085	0.000	0.000	0.000	0.000
155	D	156	VAL	0	-0.011	0.003	38.862	-0.105	-0.105	0.000	0.000	0.000	0.000
156	D	157	LYS	1	0.952	0.960	41.007	-6.647	-6.647	0.000	0.000	0.000	0.000
157	D	158	ASP	-1	-0.849	-0.942	42.528	6.899	6.899	0.000	0.000	0.000	0.000
158	D	159	TYR	0	0.024	0.016	34.647	0.058	0.058	0.000	0.000	0.000	0.000
159	D	160	PHE	0	0.009	0.021	35.278	0.141	0.141	0.000	0.000	0.000	0.000
160	D	161	PRO	0	-0.032	-0.019	32.219	-0.180	-0.180	0.000	0.000	0.000	0.000
161	D	162	GLU	-1	-0.846	-0.927	30.547	9.883	9.883	0.000	0.000	0.000	0.000
162	D	163	PRO	0	-0.058	-0.041	28.062	0.162	0.162	0.000	0.000	0.000	0.000
163	D	164	VAL	0	-0.001	-0.011	31.180	-0.187	-0.187	0.000	0.000	0.000	0.000
164	D	165	THR	0	-0.054	-0.021	30.975	0.158	0.158	0.000	0.000	0.000	0.000
165	D	166	VAL	0	0.054	0.023	33.351	-0.296	-0.296	0.000	0.000	0.000	0.000
166	D	167	SER	0	-0.043	-0.019	34.899	0.231	0.231	0.000	0.000	0.000	0.000
167	D	168	TRP	0	0.092	0.044	37.343	-0.301	-0.301	0.000	0.000	0.000	0.000
168	D	169	ASN	0	0.016	-0.019	39.878	0.049	0.049	0.000	0.000	0.000	0.000
169	D	170	SER	0	-0.029	-0.019	37.801	0.031	0.031	0.000	0.000	0.000	0.000
170	D	171	GLY	0	0.001	0.027	35.337	0.199	0.199	0.000	0.000	0.000	0.000
171	D	172	ALA	0	0.027	0.018	36.206	0.051	0.051	0.000	0.000	0.000	0.000
172	D	173	LEU	0	-0.022	-0.013	38.788	-0.015	-0.015	0.000	0.000	0.000	0.000
173	D	174	THR	0	0.013	0.003	34.641	0.237	0.237	0.000	0.000	0.000	0.000
174	D	175	SER	0	-0.033	-0.027	35.766	0.154	0.154	0.000	0.000	0.000	0.000
175	D	176	GLY	0	0.037	0.017	38.395	-0.161	-0.161	0.000	0.000	0.000	0.000
176	D	177	VAL	0	-0.037	-0.006	36.921	-0.147	-0.147	0.000	0.000	0.000	0.000
177	D	178	HIS	0	0.027	0.019	36.434	0.327	0.327	0.000	0.000	0.000	0.000
178	D	179	THR	0	-0.024	-0.017	33.026	-0.268	-0.268	0.000	0.000	0.000	0.000
179	D	180	PHE	0	-0.007	-0.012	34.182	0.261	0.261	0.000	0.000	0.000	0.000
180	D	181	PRO	0	0.013	0.001	32.088	0.029	0.029	0.000	0.000	0.000	0.000
181	D	182	ALA	0	-0.025	-0.004	33.290	-0.322	-0.322	0.000	0.000	0.000	0.000
182	D	183	VAL	0	0.023	0.011	34.310	0.179	0.179	0.000	0.000	0.000	0.000
183	D	184	LEU	0	-0.071	-0.008	36.379	-0.177	-0.177	0.000	0.000	0.000	0.000
184	D	185	GLN	0	-0.031	0.007	38.221	0.016	0.016	0.000	0.000	0.000	0.000
185	D	186	SER	0	0.005	-0.016	41.648	0.085	0.085	0.000	0.000	0.000	0.000
186	D	187	SER	0	-0.024	-0.019	44.019	-0.098	-0.098	0.000	0.000	0.000	0.000
187	D	188	GLY	0	0.001	0.000	40.194	-0.034	-0.034	0.000	0.000	0.000	0.000
188	D	189	LEU	0	-0.023	-0.007	39.532	-0.057	-0.057	0.000	0.000	0.000	0.000
189	D	190	TYR	0	0.036	0.015	32.609	-0.121	-0.121	0.000	0.000	0.000	0.000
190	D	191	SER	0	-0.042	-0.025	37.979	-0.201	-0.201	0.000	0.000	0.000	0.000
191	D	192	LEU	0	0.028	0.032	34.879	0.048	0.048	0.000	0.000	0.000	0.000
192	D	193	SER	0	0.023	0.006	38.636	-0.206	-0.206	0.000	0.000	0.000	0.000
193	D	194	SER	0	-0.034	-0.029	38.487	0.218	0.218	0.000	0.000	0.000	0.000
194	D	195	VAL	0	0.016	0.015	40.088	-0.203	-0.203	0.000	0.000	0.000	0.000
195	D	196	VAL	0	0.046	0.014	40.842	0.224	0.224	0.000	0.000	0.000	0.000
196	D	197	THR	0	-0.022	-0.004	42.973	-0.131	-0.131	0.000	0.000	0.000	0.000
197	D	198	VAL	0	-0.017	0.003	45.248	0.076	0.076	0.000	0.000	0.000	0.000
198	D	199	PRO	0	0.035	-0.001	48.038	-0.057	-0.057	0.000	0.000	0.000	0.000
199	D	200	SER	0	0.024	0.008	50.212	-0.038	-0.038	0.000	0.000	0.000	0.000
200	D	201	SER	0	0.004	-0.001	53.868	-0.107	-0.107	0.000	0.000	0.000	0.000
201	D	202	SER	0	-0.013	-0.004	51.368	-0.042	-0.042	0.000	0.000	0.000	0.000
202	D	203	LEU	0	0.032	0.022	52.375	0.092	0.092	0.000	0.000	0.000	0.000
203	D	204	GLY	0	0.005	0.013	54.188	0.006	0.006	0.000	0.000	0.000	0.000
204	D	205	THR	0	-0.032	-0.040	52.203	0.088	0.088	0.000	0.000	0.000	0.000
205	D	206	GLN	0	0.014	0.017	48.006	-0.089	-0.089	0.000	0.000	0.000	0.000
206	D	207	THR	0	-0.005	0.012	49.729	0.036	0.036	0.000	0.000	0.000	0.000
207	D	208	TYR	0	0.055	0.035	45.082	0.109	0.109	0.000	0.000	0.000	0.000
208	D	209	ILE	0	-0.052	-0.034	42.868	-0.113	-0.113	0.000	0.000	0.000	0.000
209	D	211	ASN	0	-0.018	-0.007	39.499	-0.026	-0.026	0.000	0.000	0.000	0.000
210	D	212	VAL	0	0.005	0.002	38.088	0.174	0.174	0.000	0.000	0.000	0.000
211	D	213	ASN	0	-0.003	-0.008	32.841	-0.326	-0.326	0.000	0.000	0.000	0.000
212	D	214	HIS	0	0.084	0.064	34.728	0.168	0.168	0.000	0.000	0.000	0.000
213	D	215	LYS	1	0.987	0.989	26.978	-10.851	-10.851	0.000	0.000	0.000	0.000
214	D	216	PRO	0	-0.045	-0.021	31.814	-0.038	-0.038	0.000	0.000	0.000	0.000
215	D	217	SER	0	0.001	-0.027	33.474	-0.148	-0.148	0.000	0.000	0.000	0.000
216	D	218	ASN	0	-0.044	-0.016	34.153	-0.133	-0.133	0.000	0.000	0.000	0.000
217	D	219	THR	0	0.018	0.029	37.074	-0.239	-0.239	0.000	0.000	0.000	0.000
218	D	220	LYS	1	0.927	0.951	35.342	-8.215	-8.215	0.000	0.000	0.000	0.000
219	D	221	VAL	0	-0.002	0.011	40.504	-0.202	-0.202	0.000	0.000	0.000	0.000
220	D	222	ASP	-1	-0.826	-0.922	42.566	7.476	7.476	0.000	0.000	0.000	0.000
221	D	223	LYS	1	0.903	0.958	45.084	-6.330	-6.330	0.000	0.000	0.000	0.000
222	D	224	ARG	1	0.961	0.983	46.751	-6.119	-6.119	0.000	0.000	0.000	0.000
223	D	225	VAL	0	-0.001	-0.005	46.716	-0.094	-0.094	0.000	0.000	0.000	0.000
224	D	226	GLU	-1	-0.954	-0.976	49.502	5.911	5.911	0.000	0.000	0.000	0.000
225	D	227	PRO	0	-0.047	-0.001	52.971	-0.012	-0.012	0.000	0.000	0.000	0.000

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