FMO DATABASE

FMODB ID: MV2KZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2210464.681506
FMO2-HF: Nuclear repulsion	2126027.23615
FMO2-HF: Total energy	-84437.445356
FMO2-MP2: Total energy	-84682.78341

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.
-27.046	-24.753	0.025	-1.022	-1.295	0.006

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 : -0.906 / q_NPA : -0.958

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	-0.004	-0.005	3.856	-1.938	-0.241	-0.009	-0.835	-0.853	0.005
4	D	4	LEU	0	0.007	0.000	6.326	-1.819	-1.819	0.000	0.000	0.000	0.000
5	D	5	VAL	0	-0.013	-0.007	8.789	-0.450	-0.450	0.000	0.000	0.000	0.000
6	D	6	GLU	-1	-0.802	-0.921	11.370	16.081	16.081	0.000	0.000	0.000	0.000
7	D	7	SER	0	-0.003	-0.012	15.132	-0.257	-0.257	0.000	0.000	0.000	0.000
8	D	8	GLY	0	0.051	0.013	17.898	-0.195	-0.195	0.000	0.000	0.000	0.000
9	D	9	GLY	0	-0.013	0.002	21.679	-0.143	-0.143	0.000	0.000	0.000	0.000
10	D	10	GLY	0	0.022	0.011	24.400	0.294	0.294	0.000	0.000	0.000	0.000
11	D	11	LEU	0	-0.052	-0.022	27.019	-0.190	-0.190	0.000	0.000	0.000	0.000
12	D	12	VAL	0	0.035	0.017	30.249	-0.011	-0.011	0.000	0.000	0.000	0.000
13	D	13	GLN	0	0.032	0.009	32.819	0.014	0.014	0.000	0.000	0.000	0.000
14	D	14	PRO	0	0.010	0.009	35.697	0.180	0.180	0.000	0.000	0.000	0.000
15	D	15	GLY	0	0.045	0.032	36.599	-0.228	-0.228	0.000	0.000	0.000	0.000
16	D	16	GLY	0	-0.033	-0.013	34.879	-0.093	-0.093	0.000	0.000	0.000	0.000
17	D	17	SER	0	-0.041	-0.039	31.851	0.081	0.081	0.000	0.000	0.000	0.000
18	D	18	LEU	0	-0.004	0.008	26.067	-0.065	-0.065	0.000	0.000	0.000	0.000
19	D	19	ARG	1	0.882	0.945	23.169	-11.228	-11.228	0.000	0.000	0.000	0.000
20	D	20	LEU	0	-0.014	0.010	20.610	0.043	0.043	0.000	0.000	0.000	0.000
21	D	21	SER	0	-0.019	-0.022	17.974	-0.271	-0.271	0.000	0.000	0.000	0.000
22	D	22	CYS	0	-0.048	-0.007	14.234	0.003	0.003	0.000	0.000	0.000	0.000
23	D	23	ALA	0	0.031	0.031	11.516	-0.035	-0.035	0.000	0.000	0.000	0.000
24	D	24	ALA	0	0.028	0.016	9.322	0.801	0.801	0.000	0.000	0.000	0.000
25	D	25	SER	0	-0.008	-0.014	4.601	-1.492	-1.354	-0.001	-0.008	-0.128	0.000
26	D	26	GLY	0	0.042	0.012	3.411	1.194	1.419	0.036	-0.175	-0.086	0.001
27	D	27	PHE	0	-0.007	0.002	4.125	2.512	2.745	-0.001	-0.004	-0.228	0.000
28	D	28	THR	0	0.049	0.027	7.220	-1.196	-1.196	0.000	0.000	0.000	0.000
29	D	29	PHE	0	0.060	0.022	10.952	-0.609	-0.609	0.000	0.000	0.000	0.000
30	D	30	ASN	0	-0.022	-0.033	12.779	0.353	0.353	0.000	0.000	0.000	0.000
31	D	31	ILE	0	0.034	0.025	13.158	-0.934	-0.934	0.000	0.000	0.000	0.000
32	D	32	TYR	0	-0.066	-0.082	10.770	0.354	0.354	0.000	0.000	0.000	0.000
33	D	33	ASP	-1	-0.846	-0.899	15.533	13.745	13.745	0.000	0.000	0.000	0.000
34	D	34	MET	0	-0.063	-0.032	12.818	1.212	1.212	0.000	0.000	0.000	0.000
35	D	35	HIS	0	-0.021	-0.038	17.122	-0.433	-0.433	0.000	0.000	0.000	0.000
36	D	36	TRP	0	0.023	0.014	18.369	0.643	0.643	0.000	0.000	0.000	0.000
37	D	37	VAL	0	-0.007	-0.007	19.635	-0.712	-0.712	0.000	0.000	0.000	0.000
38	D	38	ARG	1	0.807	0.880	20.922	-10.071	-10.071	0.000	0.000	0.000	0.000
39	D	39	GLN	0	0.022	0.009	22.110	-0.488	-0.488	0.000	0.000	0.000	0.000
40	D	40	ALA	0	0.017	0.015	24.350	-0.009	-0.009	0.000	0.000	0.000	0.000
41	D	41	PRO	0	-0.016	-0.021	26.996	0.226	0.226	0.000	0.000	0.000	0.000
42	D	42	GLY	0	-0.021	0.012	28.576	0.062	0.062	0.000	0.000	0.000	0.000
43	D	43	LYS	1	0.954	0.965	26.448	-11.193	-11.193	0.000	0.000	0.000	0.000
44	D	44	GLY	0	-0.005	0.000	26.498	-0.330	-0.330	0.000	0.000	0.000	0.000
45	D	45	LEU	0	-0.004	0.002	20.594	-0.063	-0.063	0.000	0.000	0.000	0.000
46	D	46	GLU	-1	-0.777	-0.860	24.487	9.996	9.996	0.000	0.000	0.000	0.000
47	D	47	TRP	0	0.006	0.004	23.296	0.086	0.086	0.000	0.000	0.000	0.000
48	D	48	VAL	0	-0.016	-0.019	24.198	-0.499	-0.499	0.000	0.000	0.000	0.000
49	D	49	SER	0	-0.016	-0.033	23.818	-0.304	-0.304	0.000	0.000	0.000	0.000
50	D	50	SER	0	-0.007	-0.003	22.123	0.681	0.681	0.000	0.000	0.000	0.000
51	D	51	ILE	0	-0.039	-0.005	20.756	-0.622	-0.622	0.000	0.000	0.000	0.000
52	D	52	THR	0	0.050	0.021	20.881	0.688	0.688	0.000	0.000	0.000	0.000
53	D	53	THR	0	-0.036	-0.047	18.326	-0.035	-0.035	0.000	0.000	0.000	0.000
54	D	54	ALA	0	-0.026	-0.005	20.881	-0.074	-0.074	0.000	0.000	0.000	0.000
55	D	55	GLY	0	-0.032	-0.007	23.784	-0.361	-0.361	0.000	0.000	0.000	0.000
56	D	56	ASP	-1	-0.858	-0.913	25.000	10.396	10.396	0.000	0.000	0.000	0.000
57	D	57	THR	0	-0.068	-0.041	25.643	0.329	0.329	0.000	0.000	0.000	0.000
58	D	58	TYR	0	0.009	0.008	26.040	-0.585	-0.585	0.000	0.000	0.000	0.000
59	D	59	TYR	0	0.016	-0.002	27.048	0.467	0.467	0.000	0.000	0.000	0.000
60	D	60	PRO	0	0.012	0.041	28.140	-0.362	-0.362	0.000	0.000	0.000	0.000
61	D	61	GLY	0	-0.005	-0.026	31.081	-0.113	-0.113	0.000	0.000	0.000	0.000
62	D	62	SER	0	-0.029	-0.016	30.946	-0.205	-0.205	0.000	0.000	0.000	0.000
63	D	63	VAL	0	0.040	0.001	29.026	-0.265	-0.265	0.000	0.000	0.000	0.000
64	D	64	LYS	1	0.920	0.976	32.258	-8.484	-8.484	0.000	0.000	0.000	0.000
65	D	65	GLY	0	-0.026	-0.004	33.606	-0.053	-0.053	0.000	0.000	0.000	0.000
66	D	66	ARG	1	0.894	0.939	33.417	-8.162	-8.162	0.000	0.000	0.000	0.000
67	D	67	PHE	0	0.045	0.020	27.273	0.098	0.098	0.000	0.000	0.000	0.000
68	D	68	THR	0	0.018	0.009	28.296	-0.034	-0.034	0.000	0.000	0.000	0.000
69	D	69	THR	0	0.018	0.025	22.268	0.298	0.298	0.000	0.000	0.000	0.000
70	D	70	SER	0	-0.007	-0.003	23.052	-0.317	-0.317	0.000	0.000	0.000	0.000
71	D	71	ARG	1	0.811	0.890	16.461	-14.884	-14.884	0.000	0.000	0.000	0.000
72	D	72	GLU	-1	-0.916	-0.956	18.924	11.664	11.664	0.000	0.000	0.000	0.000
73	D	73	ASN	0	0.045	-0.001	16.986	0.920	0.920	0.000	0.000	0.000	0.000
74	D	74	ALA	0	0.012	0.030	16.452	0.620	0.620	0.000	0.000	0.000	0.000
75	D	75	LYS	1	0.931	0.951	16.429	-12.700	-12.700	0.000	0.000	0.000	0.000
76	D	76	ASN	0	-0.011	-0.001	11.797	1.113	1.113	0.000	0.000	0.000	0.000
77	D	77	SER	0	0.003	0.018	13.259	0.697	0.697	0.000	0.000	0.000	0.000
78	D	78	LEU	0	0.001	0.016	15.646	-0.635	-0.635	0.000	0.000	0.000	0.000
79	D	79	TYR	0	-0.029	-0.043	17.984	0.132	0.132	0.000	0.000	0.000	0.000
80	D	80	LEU	0	0.002	0.010	20.922	-0.231	-0.231	0.000	0.000	0.000	0.000
81	D	81	GLN	0	-0.012	0.007	23.702	0.121	0.121	0.000	0.000	0.000	0.000
82	D	82	MET	0	0.006	0.009	26.112	-0.065	-0.065	0.000	0.000	0.000	0.000
83	D	83	ASN	0	0.037	0.000	29.148	-0.058	-0.058	0.000	0.000	0.000	0.000
84	D	84	SER	0	-0.014	-0.022	32.781	-0.001	-0.001	0.000	0.000	0.000	0.000
85	D	85	LEU	0	0.005	0.027	29.914	-0.151	-0.151	0.000	0.000	0.000	0.000
86	D	86	ARG	1	0.796	0.865	32.989	-9.086	-9.086	0.000	0.000	0.000	0.000
87	D	87	ALA	0	0.012	-0.006	34.953	0.118	0.118	0.000	0.000	0.000	0.000
88	D	88	GLY	0	0.029	-0.001	34.142	0.126	0.126	0.000	0.000	0.000	0.000
89	D	89	ASP	-1	-0.776	-0.840	30.745	9.481	9.481	0.000	0.000	0.000	0.000
90	D	90	THR	0	0.007	0.022	29.447	0.296	0.296	0.000	0.000	0.000	0.000
91	D	91	GLY	0	0.034	0.013	26.673	-0.024	-0.024	0.000	0.000	0.000	0.000
92	D	92	VAL	0	-0.029	-0.008	20.134	-0.046	-0.046	0.000	0.000	0.000	0.000
93	D	93	TYR	0	-0.037	-0.043	21.478	-0.049	-0.049	0.000	0.000	0.000	0.000
94	D	94	TYR	0	-0.004	0.000	16.384	-0.081	-0.081	0.000	0.000	0.000	0.000
95	D	96	THR	0	-0.010	-0.019	13.877	0.673	0.673	0.000	0.000	0.000	0.000
96	D	97	ARG	1	0.901	0.957	9.803	-26.049	-26.049	0.000	0.000	0.000	0.000
97	D	98	GLY	0	0.003	0.001	13.642	1.044	1.044	0.000	0.000	0.000	0.000
98	D	99	VAL	0	-0.021	-0.003	16.187	-0.532	-0.532	0.000	0.000	0.000	0.000
99	D	100	ARG	1	0.908	0.956	14.639	-16.674	-16.674	0.000	0.000	0.000	0.000
100	D	101	GLU	-1	-0.847	-0.897	16.698	13.499	13.499	0.000	0.000	0.000	0.000
101	D	102	VAL	0	0.027	0.003	19.889	-0.525	-0.525	0.000	0.000	0.000	0.000
102	D	103	GLY	0	-0.048	-0.007	21.604	0.260	0.260	0.000	0.000	0.000	0.000
103	D	104	ALA	0	-0.005	-0.004	17.001	-0.008	-0.008	0.000	0.000	0.000	0.000
104	D	105	THR	0	-0.023	-0.021	17.665	0.275	0.275	0.000	0.000	0.000	0.000
105	D	106	GLY	0	-0.042	-0.017	17.746	-0.842	-0.842	0.000	0.000	0.000	0.000
106	D	107	ASP	-1	-0.858	-0.921	13.784	19.368	19.368	0.000	0.000	0.000	0.000
107	D	108	ASP	-1	-0.844	-0.871	10.594	27.349	27.349	0.000	0.000	0.000	0.000
108	D	109	PRO	0	-0.012	-0.017	11.640	-1.851	-1.851	0.000	0.000	0.000	0.000
109	D	110	PHE	0	-0.034	-0.002	14.507	0.229	0.229	0.000	0.000	0.000	0.000
110	D	111	TYR	0	0.025	0.010	11.287	-0.288	-0.288	0.000	0.000	0.000	0.000
111	D	112	TYR	0	0.028	0.007	17.658	0.202	0.202	0.000	0.000	0.000	0.000
112	D	113	GLY	0	-0.010	-0.008	17.504	-0.423	-0.423	0.000	0.000	0.000	0.000
113	D	114	MET	0	-0.047	-0.016	15.108	0.411	0.411	0.000	0.000	0.000	0.000
114	D	115	TYR	0	-0.023	-0.005	6.303	-2.147	-2.147	0.000	0.000	0.000	0.000
115	D	116	VAL	0	0.007	0.003	7.360	0.541	0.541	0.000	0.000	0.000	0.000
116	D	117	TRP	0	0.035	0.003	9.787	-3.064	-3.064	0.000	0.000	0.000	0.000
117	D	118	GLY	0	0.053	0.041	10.222	1.778	1.778	0.000	0.000	0.000	0.000
118	D	119	GLN	0	-0.036	-0.019	12.087	0.487	0.487	0.000	0.000	0.000	0.000
119	D	120	GLY	0	0.034	0.030	14.271	-0.910	-0.910	0.000	0.000	0.000	0.000
120	D	121	THR	0	-0.055	-0.047	17.431	0.017	0.017	0.000	0.000	0.000	0.000
121	D	122	THR	0	-0.053	-0.012	20.299	-0.161	-0.161	0.000	0.000	0.000	0.000
122	D	123	VAL	0	0.015	0.003	23.834	-0.223	-0.223	0.000	0.000	0.000	0.000
123	D	124	THR	0	-0.010	-0.020	26.784	-0.015	-0.015	0.000	0.000	0.000	0.000
124	D	125	VAL	0	-0.003	0.010	30.571	-0.069	-0.069	0.000	0.000	0.000	0.000
125	D	126	SER	0	-0.074	-0.053	33.971	-0.168	-0.168	0.000	0.000	0.000	0.000
126	D	127	GLY	0	0.028	0.005	36.808	-0.032	-0.032	0.000	0.000	0.000	0.000
127	D	128	ALA	0	-0.019	-0.018	40.154	-0.188	-0.188	0.000	0.000	0.000	0.000
128	D	129	SER	0	0.013	0.013	36.280	-0.020	-0.020	0.000	0.000	0.000	0.000
129	D	130	THR	0	-0.033	-0.007	35.702	-0.104	-0.104	0.000	0.000	0.000	0.000
130	D	131	LYS	1	0.931	0.975	37.966	-7.167	-7.167	0.000	0.000	0.000	0.000
131	D	132	GLY	0	0.072	0.039	39.344	0.163	0.163	0.000	0.000	0.000	0.000
132	D	133	PRO	0	-0.018	-0.011	38.528	-0.089	-0.089	0.000	0.000	0.000	0.000
133	D	134	SER	0	0.004	0.016	40.956	-0.127	-0.127	0.000	0.000	0.000	0.000
134	D	135	VAL	0	-0.004	-0.016	41.868	0.042	0.042	0.000	0.000	0.000	0.000
135	D	136	PHE	0	-0.024	-0.012	44.790	-0.123	-0.123	0.000	0.000	0.000	0.000
136	D	137	PRO	0	-0.047	-0.030	46.614	0.023	0.023	0.000	0.000	0.000	0.000
137	D	138	LEU	0	0.029	0.026	48.414	-0.086	-0.086	0.000	0.000	0.000	0.000
138	D	139	ALA	0	-0.001	-0.009	51.437	0.019	0.019	0.000	0.000	0.000	0.000
139	D	140	PRO	0	0.027	0.000	54.785	0.019	0.019	0.000	0.000	0.000	0.000
140	D	141	SER	0	-0.018	0.013	57.326	-0.083	-0.083	0.000	0.000	0.000	0.000
141	D	142	SER	0	0.028	0.010	54.186	-0.015	-0.015	0.000	0.000	0.000	0.000
142	D	143	LYS	1	0.945	0.981	55.602	-5.770	-5.770	0.000	0.000	0.000	0.000
143	D	144	SER	0	-0.009	-0.021	56.329	-0.139	-0.139	0.000	0.000	0.000	0.000
144	D	145	THR	0	-0.022	0.002	54.895	0.122	0.122	0.000	0.000	0.000	0.000
145	D	146	SER	0	-0.028	-0.031	54.407	-0.130	-0.130	0.000	0.000	0.000	0.000
146	D	147	GLY	0	0.046	0.030	51.806	0.082	0.082	0.000	0.000	0.000	0.000
147	D	148	GLY	0	0.020	0.013	50.549	0.114	0.114	0.000	0.000	0.000	0.000
148	D	149	THR	0	-0.051	-0.042	50.712	0.052	0.052	0.000	0.000	0.000	0.000
149	D	150	ALA	0	0.042	0.036	49.269	-0.096	-0.096	0.000	0.000	0.000	0.000
150	D	151	ALA	0	-0.012	-0.022	46.650	0.168	0.168	0.000	0.000	0.000	0.000
151	D	152	LEU	0	-0.013	0.009	46.908	-0.128	-0.128	0.000	0.000	0.000	0.000
152	D	153	GLY	0	0.007	0.001	44.784	0.144	0.144	0.000	0.000	0.000	0.000
153	D	154	CYS	0	-0.080	-0.035	42.422	0.032	0.032	0.000	0.000	0.000	0.000
154	D	155	LEU	0	0.038	0.018	43.578	0.087	0.087	0.000	0.000	0.000	0.000
155	D	156	VAL	0	-0.015	0.008	38.527	-0.104	-0.104	0.000	0.000	0.000	0.000
156	D	157	LYS	1	0.864	0.911	40.804	-6.642	-6.642	0.000	0.000	0.000	0.000
157	D	158	ASP	-1	-0.828	-0.916	42.272	6.793	6.793	0.000	0.000	0.000	0.000
158	D	159	TYR	0	0.042	0.025	33.851	-0.023	-0.023	0.000	0.000	0.000	0.000
159	D	160	PHE	0	0.010	0.019	35.133	0.146	0.146	0.000	0.000	0.000	0.000
160	D	161	PRO	0	-0.003	0.001	32.011	-0.171	-0.171	0.000	0.000	0.000	0.000
161	D	162	GLU	-1	-0.813	-0.907	30.301	9.698	9.698	0.000	0.000	0.000	0.000
162	D	163	PRO	0	-0.062	-0.039	27.733	0.133	0.133	0.000	0.000	0.000	0.000
163	D	164	VAL	0	0.016	-0.004	30.748	-0.157	-0.157	0.000	0.000	0.000	0.000
164	D	165	THR	0	-0.043	-0.017	30.612	0.125	0.125	0.000	0.000	0.000	0.000
165	D	166	VAL	0	0.040	0.017	32.887	-0.287	-0.287	0.000	0.000	0.000	0.000
166	D	167	SER	0	-0.059	-0.035	34.529	0.285	0.285	0.000	0.000	0.000	0.000
167	D	168	TRP	0	0.068	0.031	36.899	-0.292	-0.292	0.000	0.000	0.000	0.000
168	D	169	ASN	0	0.010	-0.017	39.481	0.064	0.064	0.000	0.000	0.000	0.000
169	D	170	SER	0	-0.003	-0.002	37.140	0.012	0.012	0.000	0.000	0.000	0.000
170	D	171	GLY	0	-0.013	0.020	34.824	0.198	0.198	0.000	0.000	0.000	0.000
171	D	172	ALA	0	0.024	0.017	35.727	0.050	0.050	0.000	0.000	0.000	0.000
172	D	173	LEU	0	-0.026	-0.014	38.423	-0.021	-0.021	0.000	0.000	0.000	0.000
173	D	174	THR	0	0.018	0.007	34.627	0.224	0.224	0.000	0.000	0.000	0.000
174	D	175	SER	0	-0.036	-0.027	35.822	0.150	0.150	0.000	0.000	0.000	0.000
175	D	176	GLY	0	0.041	0.018	38.456	-0.155	-0.155	0.000	0.000	0.000	0.000
176	D	177	VAL	0	-0.032	-0.005	36.840	-0.148	-0.148	0.000	0.000	0.000	0.000
177	D	178	HIS	0	0.017	0.014	36.617	0.314	0.314	0.000	0.000	0.000	0.000
178	D	179	THR	0	-0.024	-0.015	33.031	-0.252	-0.252	0.000	0.000	0.000	0.000
179	D	180	PHE	0	-0.004	-0.009	34.186	0.254	0.254	0.000	0.000	0.000	0.000
180	D	181	PRO	0	0.012	0.000	32.117	0.025	0.025	0.000	0.000	0.000	0.000
181	D	182	ALA	0	-0.015	-0.001	33.228	-0.295	-0.295	0.000	0.000	0.000	0.000
182	D	183	VAL	0	0.012	0.005	34.283	0.176	0.176	0.000	0.000	0.000	0.000
183	D	184	LEU	0	-0.059	-0.013	36.235	-0.184	-0.184	0.000	0.000	0.000	0.000
184	D	185	GLN	0	0.007	0.027	38.184	-0.107	-0.107	0.000	0.000	0.000	0.000
185	D	186	SER	0	0.003	-0.014	41.605	0.084	0.084	0.000	0.000	0.000	0.000
186	D	187	SER	0	-0.018	-0.016	43.976	-0.095	-0.095	0.000	0.000	0.000	0.000
187	D	188	GLY	0	0.001	0.002	40.058	-0.034	-0.034	0.000	0.000	0.000	0.000
188	D	189	LEU	0	-0.032	-0.023	39.254	-0.066	-0.066	0.000	0.000	0.000	0.000
189	D	190	TYR	0	-0.008	-0.004	31.781	-0.173	-0.173	0.000	0.000	0.000	0.000
190	D	191	SER	0	-0.052	-0.029	37.841	-0.217	-0.217	0.000	0.000	0.000	0.000
191	D	192	LEU	0	0.015	0.028	34.930	0.022	0.022	0.000	0.000	0.000	0.000
192	D	193	SER	0	0.035	0.012	38.625	-0.198	-0.198	0.000	0.000	0.000	0.000
193	D	194	SER	0	-0.022	-0.023	38.490	0.218	0.218	0.000	0.000	0.000	0.000
194	D	195	VAL	0	0.020	0.012	40.097	-0.197	-0.197	0.000	0.000	0.000	0.000
195	D	196	VAL	0	0.041	0.011	40.865	0.220	0.220	0.000	0.000	0.000	0.000
196	D	197	THR	0	-0.020	-0.003	43.002	-0.128	-0.128	0.000	0.000	0.000	0.000
197	D	198	VAL	0	-0.001	0.010	45.275	0.086	0.086	0.000	0.000	0.000	0.000
198	D	199	PRO	0	0.020	-0.007	47.922	-0.058	-0.058	0.000	0.000	0.000	0.000
199	D	200	SER	0	0.016	0.009	50.256	-0.028	-0.028	0.000	0.000	0.000	0.000
200	D	201	SER	0	0.019	0.007	53.936	-0.083	-0.083	0.000	0.000	0.000	0.000
201	D	202	SER	0	-0.016	-0.006	51.214	-0.045	-0.045	0.000	0.000	0.000	0.000
202	D	203	LEU	0	0.028	0.020	52.236	0.091	0.091	0.000	0.000	0.000	0.000
203	D	204	GLY	0	0.028	0.025	53.956	0.009	0.009	0.000	0.000	0.000	0.000
204	D	205	THR	0	-0.037	-0.045	52.060	0.090	0.090	0.000	0.000	0.000	0.000
205	D	206	GLN	0	0.014	0.018	47.632	-0.025	-0.025	0.000	0.000	0.000	0.000
206	D	207	THR	0	-0.027	-0.001	49.347	0.027	0.027	0.000	0.000	0.000	0.000
207	D	208	TYR	0	0.049	0.029	44.835	0.114	0.114	0.000	0.000	0.000	0.000
208	D	209	ILE	0	-0.038	-0.031	42.500	-0.114	-0.114	0.000	0.000	0.000	0.000
209	D	211	ASN	0	0.015	0.004	38.755	0.033	0.033	0.000	0.000	0.000	0.000
210	D	212	VAL	0	0.002	0.001	37.635	0.167	0.167	0.000	0.000	0.000	0.000
211	D	213	ASN	0	0.007	-0.001	32.118	-0.317	-0.317	0.000	0.000	0.000	0.000
212	D	214	HIS	0	0.040	0.013	34.254	0.096	0.096	0.000	0.000	0.000	0.000
213	D	215	LYS	1	0.990	0.992	26.629	-10.582	-10.582	0.000	0.000	0.000	0.000
214	D	216	PRO	0	-0.053	-0.025	31.502	-0.021	-0.021	0.000	0.000	0.000	0.000
215	D	217	SER	0	0.025	0.006	33.326	-0.033	-0.033	0.000	0.000	0.000	0.000
216	D	218	ASN	0	-0.067	-0.023	33.728	-0.131	-0.131	0.000	0.000	0.000	0.000
217	D	219	THR	0	0.022	0.024	36.878	-0.148	-0.148	0.000	0.000	0.000	0.000
218	D	220	LYS	1	0.936	0.957	34.987	-8.132	-8.132	0.000	0.000	0.000	0.000
219	D	221	VAL	0	-0.004	0.009	40.064	-0.196	-0.196	0.000	0.000	0.000	0.000
220	D	222	ASP	-1	-0.806	-0.903	41.957	7.428	7.428	0.000	0.000	0.000	0.000
221	D	223	LYS	1	0.900	0.957	44.464	-6.276	-6.276	0.000	0.000	0.000	0.000
222	D	224	ARG	1	0.965	0.979	46.284	-6.068	-6.068	0.000	0.000	0.000	0.000
223	D	225	VAL	0	0.003	0.000	46.588	-0.093	-0.093	0.000	0.000	0.000	0.000
224	D	226	GLU	-1	-0.928	-0.968	49.210	5.852	5.852	0.000	0.000	0.000	0.000
225	D	227	PRO	0	-0.053	-0.003	52.694	-0.074	-0.074	0.000	0.000	0.000	0.000

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