FMO DATABASE

FMODB ID: 39G3L

Calculation Name: 1IGT-A-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 1IGT

Chain ID: A

ChEMBL ID:

UniProt ID: P01863

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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2144958.138711
FMO2-HF: Nuclear repulsion	2062495.85162
FMO2-HF: Total energy	-82462.287092
FMO2-MP2: Total energy	-82702.48217

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(A:1:ASP)

Summations of interaction energy for fragment #1(A:1:ASP)

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.
-48.136	-42.552	2.862	-2.998	-5.445	0.028

Interaction energy analysis for fragmet #1(A:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.914 / q_NPA : -0.962

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	A	3	VAL	0	-0.002	0.007	3.491	-0.027	2.017	0.016	-0.808	-1.252	0.005
4	A	4	LEU	0	0.011	-0.011	4.961	-3.769	-3.719	-0.001	-0.004	-0.044	0.000
5	A	5	THR	0	-0.065	-0.049	8.307	0.045	0.045	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.038	-0.009	11.488	-0.475	-0.475	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.071	-0.015	14.372	-0.172	-0.172	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.014	0.003	17.694	-0.197	-0.197	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.079	0.041	17.609	0.548	0.548	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.009	-0.014	19.510	0.121	0.121	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.021	-0.007	22.939	-0.136	-0.136	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.007	-0.004	25.875	-0.059	-0.059	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.040	-0.009	29.537	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.018	-0.022	31.898	-0.067	-0.067	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.025	0.003	34.093	0.170	0.170	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.028	-0.011	35.213	-0.152	-0.152	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.815	-0.889	32.740	8.818	8.818	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.015	-0.022	29.895	0.103	0.103	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.045	-0.017	26.029	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.010	-0.007	24.039	0.056	0.056	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.013	0.014	18.628	0.191	0.191	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.023	-0.021	18.376	0.063	0.063	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.012	0.022	12.654	0.332	0.332	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.025	0.025	12.746	-0.504	-0.504	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.024	0.015	9.179	1.615	1.615	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.021	0.012	6.442	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.011	0.005	4.384	-5.852	-5.648	-0.001	-0.024	-0.178	0.000
28	A	28	ASN	0	0.021	0.004	8.782	-0.461	-0.461	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.041	0.011	8.689	1.261	1.261	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.007	-0.020	11.344	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.054	0.021	15.041	-0.751	-0.751	0.000	0.000	0.000	0.000
32	A	32	TRP	0	-0.035	-0.016	12.401	-1.093	-1.093	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.007	0.012	12.075	1.757	1.757	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.029	-0.017	14.091	-1.292	-1.292	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.048	0.015	15.528	0.734	0.734	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.019	-0.021	14.373	-1.430	-1.430	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.001	-0.009	18.833	-0.119	-0.119	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.036	0.017	19.748	0.395	0.395	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.856	0.932	22.324	-10.876	-10.876	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.001	-0.009	25.481	0.138	0.138	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.026	0.029	25.423	-0.486	-0.486	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.032	-0.006	25.669	0.416	0.416	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.040	0.012	22.591	0.423	0.423	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.006	-0.002	18.413	-0.429	-0.429	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.917	0.965	21.318	-11.930	-11.930	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.012	-0.012	19.280	0.381	0.381	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.016	-0.002	20.747	-0.634	-0.634	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.010	-0.006	20.488	-0.556	-0.556	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.046	0.024	18.532	0.995	0.995	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.896	0.940	18.138	-13.925	-13.925	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.029	0.033	17.978	-0.886	-0.886	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.017	0.001	19.297	-0.113	-0.113	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.042	-0.023	22.455	-0.549	-0.549	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.055	0.042	23.138	0.522	0.522	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.032	-0.007	23.600	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.031	-0.005	25.630	-0.318	-0.318	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.024	0.000	28.204	0.254	0.254	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.043	-0.027	25.397	-0.271	-0.271	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.009	0.019	28.780	-0.143	-0.143	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.042	-0.008	30.299	0.246	0.246	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.821	0.919	30.655	-9.531	-9.531	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.009	0.020	25.303	0.220	0.220	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.004	-0.022	26.098	-0.212	-0.212	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.028	0.027	22.104	0.264	0.264	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.005	-0.019	21.192	-0.463	-0.463	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.045	0.030	19.585	0.681	0.681	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.013	-0.024	17.928	-0.443	-0.443	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.027	0.000	15.475	-0.307	-0.307	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.006	-0.006	12.134	1.005	1.005	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.049	0.050	13.756	0.854	0.854	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.050	-0.027	13.864	-0.637	-0.637	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.014	-0.017	17.552	0.151	0.151	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.030	0.001	20.035	-0.142	-0.142	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.016	-0.024	21.682	-0.144	-0.144	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.014	0.022	24.226	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.002	0.010	27.865	-0.206	-0.206	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.025	-0.023	31.572	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.023	0.012	28.567	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.023	-0.023	32.083	-0.519	-0.519	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.070	0.024	32.092	0.286	0.286	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.885	-0.928	31.412	9.637	9.637	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.717	-0.855	28.009	10.630	10.630	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.036	-0.008	26.615	0.592	0.592	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.009	-0.008	23.880	-0.056	-0.056	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.016	0.000	18.639	-0.334	-0.334	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.008	-0.019	19.166	0.014	0.014	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.019	-0.008	13.947	0.237	0.237	0.000	0.000	0.000	0.000
88	A	89	GLN	0	0.001	-0.003	10.289	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.046	0.034	5.621	-6.205	-6.205	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.001	-0.010	9.725	1.322	1.322	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.111	-0.040	8.946	0.232	0.232	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.018	0.004	6.014	-1.135	-1.135	0.000	0.000	0.000	0.000
93	A	94	TYR	0	-0.019	0.023	6.337	0.721	0.721	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.037	0.006	2.616	-6.471	-3.986	2.755	-1.946	-3.294	0.022
95	A	96	LEU	0	-0.014	-0.005	5.082	0.190	0.232	-0.001	-0.004	-0.037	0.000
96	A	97	THR	0	-0.016	-0.010	2.885	-1.409	-0.650	0.094	-0.212	-0.640	0.001
97	A	98	PHE	0	0.017	-0.018	6.321	-4.412	-4.412	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.009	0.001	8.216	2.244	2.244	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.025	-0.001	10.443	-1.724	-1.724	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.025	-0.003	12.422	0.030	0.030	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.040	-0.036	15.833	-0.452	-0.452	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.799	0.899	19.115	-12.179	-12.179	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.024	-0.005	22.272	-0.174	-0.174	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.828	-0.896	25.550	9.962	9.962	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.037	0.020	28.881	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.893	0.954	32.339	-9.082	-9.082	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.892	0.936	34.803	-7.793	-7.793	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.013	0.012	38.293	0.023	0.023	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.824	-0.907	40.220	7.768	7.768	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.052	-0.026	41.359	-0.175	-0.175	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.027	0.003	42.210	0.139	0.139	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.014	0.022	41.404	-0.048	-0.048	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.034	-0.002	43.364	-0.222	-0.222	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.008	0.001	44.650	0.117	0.117	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.065	-0.044	45.518	-0.237	-0.237	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.007	0.013	45.965	0.184	0.184	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.006	-0.003	45.926	-0.130	-0.130	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.007	0.005	47.599	0.139	0.139	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.017	0.016	48.016	0.032	0.032	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.057	0.037	48.532	-0.121	-0.121	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.048	0.015	50.427	0.067	0.067	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.926	-0.960	50.203	6.326	6.326	0.000	0.000	0.000	0.000
123	A	124	GLN	0	0.012	-0.012	44.037	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.008	-0.014	48.795	0.026	0.026	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.051	-0.026	51.325	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.041	-0.023	47.640	0.008	0.008	0.000	0.000	0.000	0.000
127	A	128	GLY	0	-0.006	0.014	48.976	0.047	0.047	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.062	-0.031	45.865	0.093	0.093	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.020	-0.014	45.976	-0.136	-0.136	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.012	0.015	42.658	0.154	0.154	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.008	0.017	44.525	-0.129	-0.129	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.011	0.002	41.321	0.199	0.199	0.000	0.000	0.000	0.000
133	A	134	CYS	0	-0.033	-0.010	42.294	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	135	PHE	0	-0.003	-0.014	40.623	0.217	0.217	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.021	-0.007	39.670	-0.218	-0.218	0.000	0.000	0.000	0.000
136	A	137	ASN	0	0.046	-0.001	39.843	0.369	0.369	0.000	0.000	0.000	0.000
137	A	138	ASN	0	0.005	-0.005	40.016	0.050	0.050	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.002	0.022	35.913	-0.161	-0.161	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.075	0.028	33.024	0.192	0.192	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.000	-0.013	34.730	-0.256	-0.256	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.942	0.977	28.074	-10.709	-10.709	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.935	-0.961	32.178	9.539	9.539	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.006	0.002	34.441	-0.315	-0.315	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.056	-0.020	35.819	0.261	0.261	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.039	0.023	37.981	-0.262	-0.262	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.829	0.905	39.339	-7.054	-7.054	0.000	0.000	0.000	0.000
147	A	148	TRP	0	0.029	0.004	40.906	-0.242	-0.242	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.793	0.878	44.315	-6.493	-6.493	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.014	0.017	46.469	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.709	-0.834	49.952	5.831	5.831	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.028	0.007	52.622	0.045	0.045	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.053	-0.054	50.527	0.047	0.047	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.903	-0.927	48.801	6.374	6.374	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.913	0.964	39.140	-7.800	-7.800	0.000	0.000	0.000	0.000
155	A	156	GLN	0	0.066	0.041	42.179	-0.033	-0.033	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.046	-0.049	37.645	-0.031	-0.031	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.026	0.030	37.445	0.244	0.244	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.053	-0.030	37.243	-0.189	-0.189	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.021	0.020	32.477	0.282	0.282	0.000	0.000	0.000	0.000
160	A	161	ASN	0	0.014	0.009	33.387	-0.409	-0.409	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.023	0.012	31.824	0.400	0.400	0.000	0.000	0.000	0.000
162	A	163	TRP	0	0.032	0.013	30.870	-0.254	-0.254	0.000	0.000	0.000	0.000
163	A	164	THR	0	0.010	0.012	31.163	0.174	0.174	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.812	-0.914	27.295	11.539	11.539	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.069	-0.036	30.123	-0.057	-0.057	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.807	-0.922	32.194	8.582	8.582	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.067	-0.026	34.420	-0.102	-0.102	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.867	0.927	35.314	-7.401	-7.401	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.851	-0.919	39.040	7.395	7.395	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.011	0.006	35.633	-0.068	-0.068	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.085	-0.029	35.831	0.107	0.107	0.000	0.000	0.000	0.000
172	A	173	TYR	0	-0.029	-0.024	30.205	0.343	0.343	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.027	0.004	35.200	-0.397	-0.397	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.017	-0.006	34.914	0.266	0.266	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.004	0.015	36.335	-0.377	-0.377	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.024	-0.013	36.789	0.179	0.179	0.000	0.000	0.000	0.000
177	A	178	THR	0	0.014	-0.004	38.310	-0.279	-0.279	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.006	0.006	39.265	0.198	0.198	0.000	0.000	0.000	0.000
179	A	180	THR	0	0.004	-0.006	39.192	-0.161	-0.161	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.033	-0.007	42.251	0.082	0.082	0.000	0.000	0.000	0.000
181	A	182	THR	0	0.052	0.026	45.128	0.028	0.028	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.893	0.924	47.327	-5.949	-5.949	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.799	-0.897	50.663	6.071	6.071	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.800	-0.865	47.555	6.416	6.416	0.000	0.000	0.000	0.000
185	A	186	TYR	0	-0.021	-0.019	49.190	-0.027	-0.027	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.858	-0.935	50.815	5.754	5.754	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.777	0.876	50.974	-6.315	-6.315	0.000	0.000	0.000	0.000
188	A	189	HIS	1	0.799	0.907	50.360	-6.333	-6.333	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.024	-0.023	54.793	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.016	-0.007	54.454	0.031	0.031	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.006	-0.011	48.450	0.175	0.175	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.019	-0.010	48.724	-0.097	-0.097	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.827	-0.905	44.939	6.688	6.688	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.043	0.010	42.460	0.217	0.217	0.000	0.000	0.000	0.000
195	A	197	THR	0	-0.065	-0.033	40.923	-0.132	-0.132	0.000	0.000	0.000	0.000
196	A	198	HIS	0	0.084	0.023	38.218	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	199	LYS	1	0.872	0.929	39.062	-7.815	-7.815	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.017	-0.024	41.754	-0.179	-0.179	0.000	0.000	0.000	0.000
199	A	201	SER	0	-0.053	-0.026	44.372	-0.227	-0.227	0.000	0.000	0.000	0.000
200	A	202	THR	0	-0.001	0.002	45.763	0.111	0.111	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.003	0.002	47.674	0.021	0.021	0.000	0.000	0.000	0.000
202	A	204	PRO	0	-0.009	-0.015	46.154	0.038	0.038	0.000	0.000	0.000	0.000
203	A	205	ILE	0	0.022	0.032	45.468	-0.153	-0.153	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.003	-0.005	46.833	0.143	0.143	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.944	0.985	48.567	-6.352	-6.352	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.022	-0.027	49.628	0.082	0.082	0.000	0.000	0.000	0.000
207	A	209	PHE	0	0.007	-0.004	49.777	-0.055	-0.055	0.000	0.000	0.000	0.000
208	A	210	ASN	0	0.051	0.033	53.979	0.149	0.149	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.874	0.927	54.163	-5.784	-5.784	0.000	0.000	0.000	0.000
210	A	212	ASN	0	-0.054	-0.035	56.545	0.012	0.012	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.937	-0.945	59.369	5.012	5.012	0.000	0.000	0.000	0.000
212	A	214	CYS	0	-0.019	-0.001	55.102	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:ASP)