FMO DATABASE

FMODB ID: 2N36R

Calculation Name: 3AJ6-A-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: NGA

PDB ID: 3AJ6

Chain ID: A

ChEMBL ID:

UniProt ID: P0DPR0

Base Structure: X-ray

Registration Date: 2023-09-23

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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4297836.23911
FMO2-HF: Nuclear repulsion	4181353.570127
FMO2-HF: Total energy	-116482.668983
FMO2-MP2: Total energy	-116826.162512

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:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
-43.491	-41.45	32.433	-17.352	-17.12	-0.079

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.075 / q_NPA : -0.061

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	6	ALA	0	0.047	0.040	2.033	-9.881	-6.929	5.733	-4.037	-4.648	0.037
4	A	7	ASN	0	-0.002	-0.009	2.859	-3.129	-1.626	0.653	-0.512	-1.643	-0.001
5	A	8	ASP	-1	-0.795	-0.885	4.477	0.325	0.404	-0.001	-0.016	-0.063	0.000
6	A	9	LEU	0	0.007	0.021	7.369	0.061	0.061	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.810	0.892	6.408	-1.133	-1.133	0.000	0.000	0.000	0.000
8	A	11	ASN	0	0.086	0.030	11.944	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	12	ASN	0	0.014	0.014	14.890	0.007	0.007	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.819	-0.881	10.082	0.480	0.480	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.021	-0.010	11.841	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	15	PHE	0	-0.021	-0.015	7.496	0.069	0.069	0.000	0.000	0.000	0.000
13	A	16	PHE	0	0.047	0.021	10.076	-0.072	-0.072	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.002	-0.003	11.200	0.043	0.043	0.000	0.000	0.000	0.000
15	A	18	SER	0	0.023	0.006	12.441	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	19	PRO	0	-0.004	0.015	14.272	0.022	0.022	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.054	-0.054	14.266	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	21	ASN	0	-0.021	-0.014	15.276	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	22	ASN	0	0.008	-0.004	16.396	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	23	THR	0	0.048	0.015	11.275	0.006	0.006	0.000	0.000	0.000	0.000
21	A	24	ASN	0	-0.017	0.011	13.451	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.796	0.890	16.108	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	26	VAL	0	-0.042	-0.018	14.238	0.013	0.013	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.009	0.013	16.859	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.788	-0.880	18.657	0.059	0.059	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.814	0.912	21.441	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	30	ILE	0	0.012	0.007	24.235	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	31	SER	0	0.035	0.013	26.889	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	32	GLN	0	0.039	0.009	28.494	0.008	0.008	0.000	0.000	0.000	0.000
30	A	33	SER	0	0.007	0.007	30.059	0.000	0.000	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.948	-0.968	28.072	0.050	0.050	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.023	-0.014	23.328	0.003	0.003	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.862	0.936	24.041	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.006	0.000	19.238	0.008	0.008	0.000	0.000	0.000	0.000
35	A	38	TRP	0	0.018	0.004	20.725	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	39	ASN	0	0.035	0.005	19.739	0.008	0.008	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.829	0.905	10.682	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.016	-0.020	17.422	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.028	-0.020	14.801	0.000	0.000	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.039	0.034	16.729	0.004	0.004	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.010	-0.004	18.609	0.014	0.014	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.027	-0.032	20.039	0.012	0.012	0.000	0.000	0.000	0.000
43	A	46	GLN	0	-0.005	-0.014	17.228	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.835	0.932	14.830	-0.071	-0.071	0.000	0.000	0.000	0.000
45	A	48	TRP	0	-0.003	-0.022	14.985	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.782	0.886	14.631	-0.123	-0.123	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.038	-0.008	12.673	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	51	ILE	0	0.007	-0.004	16.364	0.000	0.000	0.000	0.000	0.000	0.000
49	A	52	TYR	0	-0.014	-0.012	17.893	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	53	ASP	-1	-0.789	-0.876	19.834	0.100	0.100	0.000	0.000	0.000	0.000
51	A	54	THR	0	0.009	-0.019	22.217	0.002	0.002	0.000	0.000	0.000	0.000
52	A	55	ASN	0	-0.063	-0.015	23.998	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.836	0.917	25.560	-0.096	-0.096	0.000	0.000	0.000	0.000
54	A	57	GLN	0	-0.027	-0.010	22.647	0.010	0.010	0.000	0.000	0.000	0.000
55	A	58	ALA	0	-0.012	0.002	21.020	0.012	0.012	0.000	0.000	0.000	0.000
56	A	59	TYR	0	-0.032	-0.040	14.271	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.847	0.921	20.261	-0.109	-0.109	0.000	0.000	0.000	0.000
58	A	61	ILE	0	-0.026	-0.024	17.291	0.018	0.018	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.819	0.916	19.441	-0.127	-0.127	0.000	0.000	0.000	0.000
60	A	63	VAL	0	0.003	0.014	19.351	0.016	0.016	0.000	0.000	0.000	0.000
61	A	64	MET	0	-0.041	-0.017	17.508	0.001	0.001	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.772	-0.854	20.713	0.058	0.058	0.000	0.000	0.000	0.000
63	A	66	ASN	0	-0.008	-0.009	23.546	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	67	THR	0	-0.064	-0.060	25.693	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.005	0.004	24.908	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.039	0.003	25.906	0.004	0.004	0.000	0.000	0.000	0.000
67	A	70	ILE	0	0.025	0.005	23.399	0.011	0.011	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.003	0.015	20.452	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.033	-0.012	23.817	0.003	0.003	0.000	0.000	0.000	0.000
70	A	73	TRP	0	0.005	-0.007	27.122	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	74	ASN	0	-0.082	-0.043	28.777	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.030	0.038	32.285	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.005	-0.012	34.004	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.006	0.005	34.687	0.000	0.000	0.000	0.000	0.000	0.000
75	A	78	SER	0	0.049	0.027	31.659	0.003	0.003	0.000	0.000	0.000	0.000
76	A	79	SER	0	0.042	0.039	30.150	0.005	0.005	0.000	0.000	0.000	0.000
77	A	80	VAL	0	0.015	-0.005	25.208	0.003	0.003	0.000	0.000	0.000	0.000
78	A	81	SER	0	-0.028	-0.010	27.375	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	82	VAL	0	0.007	0.015	24.200	0.009	0.009	0.000	0.000	0.000	0.000
80	A	83	LYS	1	0.911	0.943	26.920	-0.069	-0.069	0.000	0.000	0.000	0.000
81	A	84	THR	0	0.055	0.018	28.307	0.006	0.006	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.799	-0.872	27.284	0.092	0.092	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.040	-0.031	29.294	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	87	ASN	0	-0.011	-0.011	29.392	0.002	0.002	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.062	0.055	30.472	0.000	0.000	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.781	-0.900	29.303	0.088	0.088	0.000	0.000	0.000	0.000
87	A	90	ASN	0	-0.044	-0.036	28.410	0.007	0.007	0.000	0.000	0.000	0.000
88	A	91	GLN	0	-0.015	-0.029	26.515	0.000	0.000	0.000	0.000	0.000	0.000
89	A	92	TYR	0	-0.038	-0.020	23.887	0.006	0.006	0.000	0.000	0.000	0.000
90	A	93	TRP	0	-0.025	-0.032	20.435	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	94	TYR	0	0.007	0.002	20.374	0.012	0.012	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.041	-0.001	14.635	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	96	LEU	0	0.017	0.006	16.228	0.011	0.011	0.000	0.000	0.000	0.000
94	A	97	GLN	0	0.007	0.007	8.320	0.037	0.037	0.000	0.000	0.000	0.000
95	A	98	ASN	0	-0.006	0.006	13.232	0.050	0.050	0.000	0.000	0.000	0.000
96	A	99	TYR	0	0.040	0.006	9.167	0.051	0.051	0.000	0.000	0.000	0.000
97	A	100	ILE	0	0.041	0.027	8.949	0.154	0.154	0.000	0.000	0.000	0.000
98	A	101	SER	0	0.006	-0.005	9.254	0.048	0.048	0.000	0.000	0.000	0.000
99	A	102	ARG	1	0.808	0.876	5.821	-0.916	-0.916	0.000	0.000	0.000	0.000
100	A	103	ASN	0	0.025	0.027	9.385	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	104	VAL	0	-0.015	-0.006	11.481	0.027	0.027	0.000	0.000	0.000	0.000
102	A	105	ILE	0	0.009	0.013	14.223	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	106	ILE	0	0.012	0.002	16.162	0.013	0.013	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.878	0.943	19.349	-0.156	-0.156	0.000	0.000	0.000	0.000
105	A	108	ASN	0	0.005	-0.011	22.638	0.001	0.001	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.001	-0.003	25.225	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	110	MET	0	0.003	0.010	26.723	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	111	ASN	0	0.013	0.004	29.088	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	112	PRO	0	0.072	0.050	26.834	0.002	0.002	0.000	0.000	0.000	0.000
110	A	113	ASN	0	-0.048	-0.029	27.035	0.007	0.007	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.050	-0.016	27.819	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.022	-0.022	22.502	0.009	0.009	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.009	-0.001	19.876	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	117	GLN	0	-0.006	-0.014	22.255	0.009	0.009	0.000	0.000	0.000	0.000
115	A	118	TYR	0	-0.042	-0.018	19.146	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	119	ASN	0	-0.007	-0.023	23.545	0.003	0.003	0.000	0.000	0.000	0.000
117	A	120	ILE	0	0.014	-0.008	25.567	0.000	0.000	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.787	-0.853	27.238	0.043	0.043	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.795	-0.875	23.770	0.038	0.038	0.000	0.000	0.000	0.000
120	A	123	THR	0	-0.078	-0.059	25.254	0.006	0.006	0.000	0.000	0.000	0.000
121	A	124	LEU	0	0.004	-0.007	21.504	0.006	0.006	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.058	-0.009	25.597	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	126	VAL	0	0.007	-0.001	25.548	0.008	0.008	0.000	0.000	0.000	0.000
124	A	127	SER	0	-0.045	-0.022	27.083	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	128	THR	0	0.061	0.030	27.681	0.005	0.005	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.017	0.004	23.924	0.005	0.005	0.000	0.000	0.000	0.000
127	A	130	THR	0	0.011	0.006	25.980	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	131	SER	0	0.000	-0.006	23.845	0.007	0.007	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.018	-0.017	23.255	0.001	0.001	0.000	0.000	0.000	0.000
130	A	133	SER	0	0.051	0.010	19.320	0.003	0.003	0.000	0.000	0.000	0.000
131	A	134	ASN	0	0.050	0.055	19.871	0.009	0.009	0.000	0.000	0.000	0.000
132	A	135	GLN	0	0.033	0.014	21.544	0.004	0.004	0.000	0.000	0.000	0.000
133	A	136	PHE	0	-0.067	-0.016	16.559	0.016	0.016	0.000	0.000	0.000	0.000
134	A	137	PHE	0	0.062	0.028	14.819	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	138	LYS	1	0.870	0.926	9.437	-0.174	-0.174	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.039	0.016	9.100	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	140	SER	0	0.001	0.001	6.268	0.055	0.055	0.000	0.000	0.000	0.000
138	A	141	ASN	0	0.015	0.010	5.935	-0.233	-0.233	0.000	0.000	0.000	0.000
139	A	142	CYS	0	-0.020	-0.010	7.310	-0.044	-0.044	0.000	0.000	0.000	0.000
140	A	143	ILE	0	0.002	0.019	9.633	-0.115	-0.115	0.000	0.000	0.000	0.000
141	A	144	TYR	0	0.015	0.005	2.258	-0.966	1.972	3.805	-2.153	-4.590	-0.010
142	A	145	GLU	-1	-0.842	-0.911	6.611	-0.305	-0.305	0.000	0.000	0.000	0.000
143	A	146	ALA	0	-0.024	-0.006	7.374	-0.159	-0.159	0.000	0.000	0.000	0.000
144	A	147	LEU	0	0.006	-0.013	9.843	-0.066	-0.066	0.000	0.000	0.000	0.000
145	A	148	ASN	0	0.037	0.026	5.280	0.189	0.189	0.000	0.000	0.000	0.000
146	A	149	ASN	0	-0.019	-0.003	7.581	0.012	0.012	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.846	0.937	9.052	0.441	0.441	0.000	0.000	0.000	0.000
148	A	151	ASN	0	-0.007	-0.006	13.652	0.019	0.019	0.000	0.000	0.000	0.000
149	A	152	CYS	0	-0.018	-0.005	15.393	0.028	0.028	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.933	0.983	18.386	0.084	0.084	0.000	0.000	0.000	0.000
151	A	154	LEU	0	0.019	0.006	17.601	0.008	0.008	0.000	0.000	0.000	0.000
152	A	155	GLN	0	-0.018	0.002	21.679	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	156	THR	0	0.071	0.042	24.192	0.007	0.007	0.000	0.000	0.000	0.000
154	A	157	GLN	0	-0.017	-0.023	26.265	0.002	0.002	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.027	0.000	27.817	0.002	0.002	0.000	0.000	0.000	0.000
156	A	159	ASN	0	0.004	-0.015	30.297	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	160	SER	0	0.040	0.020	29.689	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	161	ASP	-1	-0.849	-0.917	29.954	-0.053	-0.053	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.812	0.909	30.034	0.039	0.039	0.000	0.000	0.000	0.000
160	A	163	PHE	0	0.059	0.017	24.766	0.002	0.002	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.044	0.040	20.831	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.023	-0.019	24.588	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.846	0.917	25.433	0.115	0.115	0.000	0.000	0.000	0.000
164	A	167	ASN	0	0.026	0.013	27.170	0.003	0.003	0.000	0.000	0.000	0.000
165	A	168	LEU	0	0.001	-0.016	30.745	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	169	ASN	0	-0.040	-0.026	33.421	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	SER	0	0.042	0.031	31.990	0.003	0.003	0.000	0.000	0.000	0.000
168	A	171	GLN	0	0.033	0.014	26.948	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	172	ILE	0	0.046	0.042	26.983	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	173	ILE	0	-0.041	-0.009	22.918	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.008	-0.001	27.191	0.008	0.008	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.012	0.009	27.593	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	176	TRP	0	-0.025	-0.028	29.647	0.002	0.002	0.000	0.000	0.000	0.000
174	A	177	GLN	0	0.051	0.046	30.423	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	TRP	0	-0.081	-0.044	24.760	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	179	ILE	0	-0.040	-0.027	30.746	0.003	0.003	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.797	-0.884	28.089	-0.109	-0.109	0.000	0.000	0.000	0.000
178	A	181	SER	0	0.030	0.028	28.631	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	182	SER	0	0.033	0.006	25.459	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.936	0.960	24.619	0.078	0.078	0.000	0.000	0.000	0.000
181	A	184	GLN	0	-0.031	-0.029	25.058	0.001	0.001	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.783	0.898	21.854	0.132	0.132	0.000	0.000	0.000	0.000
183	A	186	TRP	0	0.002	-0.019	17.932	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	187	ILE	0	-0.009	-0.004	13.575	0.005	0.005	0.000	0.000	0.000	0.000
185	A	188	ILE	0	0.009	0.012	10.706	0.000	0.000	0.000	0.000	0.000	0.000
186	A	189	GLU	-1	-0.766	-0.864	9.379	-0.638	-0.638	0.000	0.000	0.000	0.000
187	A	190	TYR	0	-0.021	-0.022	3.152	0.204	0.877	0.048	-0.258	-0.463	-0.002
188	A	191	ASN	0	0.019	0.007	5.934	-0.806	-0.806	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.699	-0.849	1.640	-28.512	-34.614	22.196	-10.376	-5.717	-0.103
190	A	193	THR	0	-0.014	0.003	5.288	0.651	0.649	-0.001	0.000	0.004	0.000
191	A	194	LYS	1	0.768	0.866	8.531	0.434	0.434	0.000	0.000	0.000	0.000
192	A	195	SER	0	-0.050	-0.030	6.288	0.167	0.167	0.000	0.000	0.000	0.000
193	A	196	ALA	0	0.037	0.035	7.364	0.269	0.269	0.000	0.000	0.000	0.000
194	A	197	TYR	0	-0.013	-0.008	7.886	-0.230	-0.230	0.000	0.000	0.000	0.000
195	A	198	THR	0	0.010	0.017	10.014	0.062	0.062	0.000	0.000	0.000	0.000
196	A	199	LEU	0	0.031	0.003	12.618	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	200	LYS	1	0.814	0.911	15.381	0.453	0.453	0.000	0.000	0.000	0.000
198	A	201	CYS	0	-0.028	0.020	17.498	0.006	0.006	0.000	0.000	0.000	0.000
199	A	202	GLN	0	0.040	0.008	21.115	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.886	-0.941	22.221	-0.113	-0.113	0.000	0.000	0.000	0.000
201	A	204	ASN	0	0.022	-0.010	23.853	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	205	ASN	0	-0.039	-0.016	20.272	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	206	ARG	1	0.841	0.930	20.137	0.127	0.127	0.000	0.000	0.000	0.000
204	A	207	TYR	0	-0.032	-0.042	14.162	0.034	0.034	0.000	0.000	0.000	0.000
205	A	208	LEU	0	0.003	0.018	17.835	0.023	0.023	0.000	0.000	0.000	0.000
206	A	209	THR	0	-0.017	-0.013	18.403	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	210	TRP	0	-0.002	-0.010	20.810	0.010	0.010	0.000	0.000	0.000	0.000
208	A	211	ILE	0	-0.044	-0.021	23.099	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	212	GLN	0	-0.018	-0.010	24.861	0.005	0.005	0.000	0.000	0.000	0.000
210	A	213	ASN	0	0.033	0.008	27.771	0.002	0.002	0.000	0.000	0.000	0.000
211	A	214	SER	0	-0.002	-0.015	31.574	0.002	0.002	0.000	0.000	0.000	0.000
212	A	215	ASN	0	-0.038	-0.011	32.753	0.005	0.005	0.000	0.000	0.000	0.000
213	A	216	ASN	0	0.021	0.028	27.779	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	217	TYR	0	0.071	0.036	27.366	0.000	0.000	0.000	0.000	0.000	0.000
215	A	218	VAL	0	0.008	0.016	22.175	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	219	GLU	-1	-0.906	-0.982	24.141	-0.075	-0.075	0.000	0.000	0.000	0.000
217	A	220	THR	0	-0.032	-0.014	22.448	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	221	TYR	0	-0.003	-0.011	21.546	0.014	0.014	0.000	0.000	0.000	0.000
219	A	222	GLN	0	0.074	0.040	21.055	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	223	SER	0	0.008	0.014	16.118	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	224	THR	0	0.018	0.015	17.564	0.031	0.031	0.000	0.000	0.000	0.000
222	A	225	ASP	-1	-0.772	-0.852	15.439	-0.272	-0.272	0.000	0.000	0.000	0.000
223	A	226	SER	0	-0.028	-0.020	16.739	0.018	0.018	0.000	0.000	0.000	0.000
224	A	227	LEU	0	0.047	0.009	15.644	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	228	ILE	0	0.035	0.028	17.239	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	229	GLN	0	-0.064	-0.030	15.896	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	230	TYR	0	-0.064	-0.041	11.593	-0.075	-0.075	0.000	0.000	0.000	0.000
228	A	231	TRP	0	0.002	-0.009	12.968	0.064	0.064	0.000	0.000	0.000	0.000
229	A	232	ASN	0	0.054	0.017	11.922	0.001	0.001	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.049	-0.020	11.913	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	234	ASN	0	-0.008	-0.023	12.376	0.044	0.044	0.000	0.000	0.000	0.000
232	A	235	TYR	0	0.023	0.017	13.777	-0.030	-0.030	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.078	0.042	17.391	0.009	0.009	0.000	0.000	0.000	0.000
234	A	237	ASP	-1	-0.796	-0.931	20.652	0.116	0.116	0.000	0.000	0.000	0.000
235	A	238	ASN	0	0.008	-0.003	21.310	0.021	0.021	0.000	0.000	0.000	0.000
236	A	239	ASP	-1	-0.743	-0.823	21.915	0.029	0.029	0.000	0.000	0.000	0.000
237	A	240	ALA	0	0.015	0.013	18.352	0.005	0.005	0.000	0.000	0.000	0.000
238	A	241	SER	0	-0.115	-0.080	18.791	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	242	LYS	1	0.820	0.901	20.793	-0.035	-0.035	0.000	0.000	0.000	0.000
240	A	243	TYR	0	0.012	-0.006	14.443	0.022	0.022	0.000	0.000	0.000	0.000
241	A	244	ILE	0	0.022	0.018	18.125	-0.018	-0.018	0.000	0.000	0.000	0.000
242	A	245	LEU	0	-0.010	-0.011	16.237	0.014	0.014	0.000	0.000	0.000	0.000
243	A	246	TYR	0	0.039	0.023	16.819	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	247	ASN	0	0.001	-0.008	16.353	0.000	0.000	0.000	0.000	0.000	0.000
245	A	248	LEU	0	0.007	-0.018	12.443	0.013	0.013	0.000	0.000	0.000	0.000
246	A	249	GLN	0	-0.067	-0.022	16.845	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	250	ASP	-1	-0.764	-0.885	20.296	0.022	0.022	0.000	0.000	0.000	0.000
248	A	251	THR	0	0.017	0.019	17.260	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	252	ASN	0	-0.089	-0.039	20.004	0.018	0.018	0.000	0.000	0.000	0.000
250	A	253	ARG	1	0.805	0.916	22.336	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	254	VAL	0	-0.023	-0.016	20.575	0.004	0.004	0.000	0.000	0.000	0.000
252	A	255	LEU	0	-0.014	0.005	19.998	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	256	ASP	-1	-0.762	-0.842	22.319	0.000	0.000	0.000	0.000	0.000	0.000
254	A	257	VAL	0	-0.014	-0.015	26.006	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	258	TYR	0	0.024	0.014	29.193	0.005	0.005	0.000	0.000	0.000	0.000
256	A	259	ASN	0	-0.005	-0.011	32.275	0.000	0.000	0.000	0.000	0.000	0.000
257	A	260	SER	0	0.018	0.012	32.318	0.001	0.001	0.000	0.000	0.000	0.000
258	A	261	GLN	0	-0.051	-0.015	33.388	0.000	0.000	0.000	0.000	0.000	0.000
259	A	262	ILE	0	0.068	0.015	33.004	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.006	0.014	34.705	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	264	ASN	0	-0.004	-0.009	34.283	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	265	GLY	0	0.018	0.000	33.415	0.002	0.002	0.000	0.000	0.000	0.000
263	A	266	THR	0	-0.070	-0.034	32.200	0.001	0.001	0.000	0.000	0.000	0.000
264	A	267	HIS	0	0.022	0.008	30.759	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	268	VAL	0	-0.006	0.005	24.431	0.005	0.005	0.000	0.000	0.000	0.000
266	A	269	ILE	0	-0.014	-0.023	26.763	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	270	VAL	0	-0.010	-0.004	22.315	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	271	ASP	-1	-0.819	-0.890	25.168	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	272	SER	0	-0.047	-0.059	25.722	0.005	0.005	0.000	0.000	0.000	0.000
270	A	273	TYR	0	-0.024	-0.003	23.364	0.000	0.000	0.000	0.000	0.000	0.000
271	A	274	HIS	0	-0.004	-0.010	25.956	0.005	0.005	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.009	0.010	25.590	0.003	0.003	0.000	0.000	0.000	0.000
273	A	276	ASN	0	0.012	0.014	26.640	0.002	0.002	0.000	0.000	0.000	0.000
274	A	277	THR	0	0.035	-0.002	27.635	0.000	0.000	0.000	0.000	0.000	0.000
275	A	278	ASN	0	-0.035	-0.041	28.073	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	279	GLN	0	0.006	-0.011	24.535	0.002	0.002	0.000	0.000	0.000	0.000
277	A	280	GLN	0	-0.074	-0.030	23.277	0.002	0.002	0.000	0.000	0.000	0.000
278	A	281	TRP	0	-0.019	-0.026	20.758	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	282	ILE	0	-0.007	-0.007	21.280	0.012	0.012	0.000	0.000	0.000	0.000
280	A	283	ILE	0	-0.028	-0.006	15.838	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	284	ASN	0	-0.042	-0.018	18.607	0.013	0.013	0.000	0.000	0.000	0.000
282	A	285	LEU	0	0.041	0.016	14.482	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	286	ILE	0	-0.052	-0.013	18.450	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)