FMO DATABASE

FMODB ID: MN1GZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4287635.080633
FMO2-HF: Nuclear repulsion	4171153.147219
FMO2-HF: Total energy	-116481.933414
FMO2-MP2: Total energy	-116825.422454

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.
-46.006	-48.196	37.221	-18.95	-16.083	-0.076

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 : -0.073 / q_NPA : -0.067

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	0.056	0.027	1.969	-10.279	-8.069	7.659	-4.643	-5.227	0.042
4	A	7	ASN	0	-0.042	-0.026	2.728	-3.085	-1.839	0.905	-0.413	-1.738	0.000
5	A	8	ASP	-1	-0.878	-0.938	4.574	-0.543	-0.485	-0.001	-0.013	-0.044	0.000
6	A	9	LEU	0	-0.001	0.004	7.109	0.109	0.109	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.865	0.934	6.393	-1.019	-1.019	0.000	0.000	0.000	0.000
8	A	11	ASN	0	0.072	0.023	11.957	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	12	ASN	0	0.006	0.003	14.653	0.020	0.020	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.868	-0.911	10.339	0.549	0.549	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.006	-0.018	12.341	-0.061	-0.061	0.000	0.000	0.000	0.000
12	A	15	PHE	0	-0.017	-0.021	7.943	0.084	0.084	0.000	0.000	0.000	0.000
13	A	16	PHE	0	0.039	0.013	10.609	-0.060	-0.060	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.004	0.004	11.565	0.019	0.019	0.000	0.000	0.000	0.000
15	A	18	SER	0	0.026	-0.007	12.962	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	19	PRO	0	-0.005	0.026	14.757	0.002	0.002	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.032	-0.041	14.475	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	21	ASN	0	-0.037	-0.016	15.375	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	22	ASN	0	0.021	0.001	16.666	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	23	THR	0	0.049	0.013	11.881	0.001	0.001	0.000	0.000	0.000	0.000
21	A	24	ASN	0	-0.012	0.009	13.862	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.832	0.912	16.535	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	26	VAL	0	-0.027	-0.008	14.638	0.005	0.005	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.008	0.006	17.224	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.842	-0.921	19.046	0.056	0.056	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.826	0.913	21.792	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	30	ILE	0	0.011	0.014	24.502	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	31	SER	0	0.024	0.011	27.325	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	32	GLN	0	0.017	-0.012	28.972	0.006	0.006	0.000	0.000	0.000	0.000
30	A	33	SER	0	-0.014	-0.001	30.535	0.001	0.001	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.904	-0.948	28.707	0.032	0.032	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.015	-0.016	23.686	0.003	0.003	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.949	0.977	24.256	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.017	-0.007	19.400	0.006	0.006	0.000	0.000	0.000	0.000
35	A	38	TRP	0	0.020	0.007	20.969	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	39	ASN	0	0.018	0.004	19.998	0.003	0.003	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.853	0.923	11.109	-0.053	-0.053	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.034	-0.028	17.800	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.022	-0.012	14.857	0.002	0.002	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.038	0.035	17.042	0.003	0.003	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.007	-0.013	18.978	0.011	0.011	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.013	-0.004	20.311	0.012	0.012	0.000	0.000	0.000	0.000
43	A	46	GLN	0	0.002	-0.008	17.684	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.838	0.930	14.670	-0.126	-0.126	0.000	0.000	0.000	0.000
45	A	48	TRP	0	0.008	-0.011	15.496	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.799	0.909	15.056	-0.141	-0.141	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.030	0.000	12.917	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	51	ILE	0	0.003	-0.004	16.582	0.008	0.008	0.000	0.000	0.000	0.000
49	A	52	TYR	0	-0.014	-0.013	17.985	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	53	ASP	-1	-0.847	-0.913	19.923	0.066	0.066	0.000	0.000	0.000	0.000
51	A	54	THR	0	0.013	-0.026	22.662	0.001	0.001	0.000	0.000	0.000	0.000
52	A	55	ASN	0	-0.080	-0.027	23.903	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.947	0.979	25.591	-0.060	-0.060	0.000	0.000	0.000	0.000
54	A	57	GLN	0	-0.042	-0.006	22.290	0.003	0.003	0.000	0.000	0.000	0.000
55	A	58	ALA	0	-0.020	-0.009	21.083	0.002	0.002	0.000	0.000	0.000	0.000
56	A	59	TYR	0	-0.025	-0.031	14.308	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.830	0.898	20.378	-0.080	-0.080	0.000	0.000	0.000	0.000
58	A	61	ILE	0	-0.008	-0.011	17.592	0.015	0.015	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.902	0.958	19.579	-0.117	-0.117	0.000	0.000	0.000	0.000
60	A	63	VAL	0	-0.007	0.013	19.748	0.015	0.015	0.000	0.000	0.000	0.000
61	A	64	MET	0	-0.063	-0.031	17.894	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.761	-0.865	21.018	0.059	0.059	0.000	0.000	0.000	0.000
63	A	66	ASN	0	0.018	0.003	23.879	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	67	THR	0	-0.075	-0.058	26.246	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.009	-0.004	25.247	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.027	0.009	26.271	0.001	0.001	0.000	0.000	0.000	0.000
67	A	70	ILE	0	0.030	0.006	23.798	0.009	0.009	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.000	0.012	20.744	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.026	-0.006	24.080	0.001	0.001	0.000	0.000	0.000	0.000
70	A	73	TRP	0	0.009	-0.007	27.247	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	74	ASN	0	-0.051	-0.027	28.906	0.001	0.001	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.035	0.037	32.457	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	76	PRO	0	-0.014	-0.022	34.195	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.004	-0.001	34.718	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	78	SER	0	0.056	0.034	31.978	0.002	0.002	0.000	0.000	0.000	0.000
76	A	79	SER	0	0.055	0.037	30.410	0.002	0.002	0.000	0.000	0.000	0.000
77	A	80	VAL	0	0.015	-0.004	25.394	0.001	0.001	0.000	0.000	0.000	0.000
78	A	81	SER	0	-0.060	-0.032	27.887	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.002	0.013	24.620	0.005	0.005	0.000	0.000	0.000	0.000
80	A	83	LYS	1	0.927	0.957	27.325	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	84	THR	0	0.049	0.014	28.681	0.005	0.005	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.803	-0.865	27.696	0.065	0.065	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.055	-0.032	29.686	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	87	ASN	0	0.000	0.011	29.664	0.002	0.002	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.057	0.047	30.749	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.828	-0.935	29.439	0.053	0.053	0.000	0.000	0.000	0.000
87	A	90	ASN	0	-0.068	-0.053	28.460	0.004	0.004	0.000	0.000	0.000	0.000
88	A	91	GLN	0	-0.043	-0.050	26.707	0.000	0.000	0.000	0.000	0.000	0.000
89	A	92	TYR	0	0.003	0.019	23.996	0.005	0.005	0.000	0.000	0.000	0.000
90	A	93	TRP	0	-0.018	-0.029	20.553	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	94	TYR	0	0.031	0.013	20.509	0.008	0.008	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.016	-0.001	14.894	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	96	LEU	0	0.012	0.010	16.233	0.006	0.006	0.000	0.000	0.000	0.000
94	A	97	GLN	0	-0.017	-0.020	8.457	0.006	0.006	0.000	0.000	0.000	0.000
95	A	98	ASN	0	-0.008	0.015	13.136	0.025	0.025	0.000	0.000	0.000	0.000
96	A	99	TYR	0	0.053	0.010	8.054	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	100	ILE	0	0.068	0.033	8.737	0.030	0.030	0.000	0.000	0.000	0.000
98	A	101	SER	0	-0.026	-0.014	9.371	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	102	ARG	1	0.894	0.946	5.861	0.110	0.110	0.000	0.000	0.000	0.000
100	A	103	ASN	0	0.001	0.003	9.369	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.005	0.004	11.618	0.010	0.010	0.000	0.000	0.000	0.000
102	A	105	ILE	0	0.001	0.005	14.329	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	106	ILE	0	0.007	0.009	16.453	0.007	0.007	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.869	0.932	19.405	-0.070	-0.070	0.000	0.000	0.000	0.000
105	A	108	ASN	0	0.008	-0.008	22.667	0.002	0.002	0.000	0.000	0.000	0.000
106	A	109	TYR	0	0.017	0.008	25.329	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	110	MET	0	0.015	0.026	26.664	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	111	ASN	0	0.018	0.000	29.317	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	112	PRO	0	0.057	0.041	26.898	0.001	0.001	0.000	0.000	0.000	0.000
110	A	113	ASN	0	-0.048	-0.029	27.153	0.002	0.002	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.062	-0.017	27.988	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.022	-0.016	22.676	0.005	0.005	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.008	-0.001	20.069	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	117	GLN	0	-0.004	-0.014	22.310	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	TYR	0	-0.053	-0.018	19.155	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	119	ASN	0	-0.011	-0.027	23.535	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	120	ILE	0	-0.002	-0.014	25.650	0.000	0.000	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.840	-0.889	27.108	0.021	0.021	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.849	-0.903	24.359	0.018	0.018	0.000	0.000	0.000	0.000
120	A	123	THR	0	-0.044	-0.034	25.196	0.005	0.005	0.000	0.000	0.000	0.000
121	A	124	LEU	0	0.000	-0.011	21.607	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.045	-0.003	25.796	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	126	VAL	0	-0.006	-0.006	25.894	0.003	0.003	0.000	0.000	0.000	0.000
124	A	127	SER	0	-0.015	-0.010	27.306	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	128	THR	0	0.034	0.024	27.775	0.003	0.003	0.000	0.000	0.000	0.000
126	A	129	GLN	0	0.025	0.028	22.978	0.000	0.000	0.000	0.000	0.000	0.000
127	A	130	THR	0	0.002	-0.022	26.025	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	131	SER	0	-0.012	-0.014	23.929	0.002	0.002	0.000	0.000	0.000	0.000
129	A	132	SER	0	0.021	0.032	23.234	0.000	0.000	0.000	0.000	0.000	0.000
130	A	133	SER	0	0.035	0.005	19.246	0.003	0.003	0.000	0.000	0.000	0.000
131	A	134	ASN	0	0.033	0.022	19.896	0.002	0.002	0.000	0.000	0.000	0.000
132	A	135	GLN	0	0.045	0.021	21.329	0.004	0.004	0.000	0.000	0.000	0.000
133	A	136	PHE	0	-0.101	-0.026	16.279	0.005	0.005	0.000	0.000	0.000	0.000
134	A	137	PHE	0	0.051	0.011	14.876	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	138	LYS	1	0.913	0.956	9.334	0.023	0.023	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.040	0.021	9.434	0.001	0.001	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.014	-0.005	6.710	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	141	ASN	0	0.017	0.010	6.251	-0.160	-0.160	0.000	0.000	0.000	0.000
139	A	142	CYS	0	-0.035	-0.008	7.618	0.008	0.008	0.000	0.000	0.000	0.000
140	A	143	ILE	0	0.023	0.018	10.175	-0.074	-0.074	0.000	0.000	0.000	0.000
141	A	144	TYR	0	0.014	0.008	2.765	-2.361	0.278	1.169	-1.125	-2.683	-0.008
142	A	145	GLU	-1	-0.895	-0.943	6.950	-0.160	-0.160	0.000	0.000	0.000	0.000
143	A	146	ALA	0	-0.051	-0.014	7.798	-0.138	-0.138	0.000	0.000	0.000	0.000
144	A	147	LEU	0	0.008	-0.018	10.243	-0.078	-0.078	0.000	0.000	0.000	0.000
145	A	148	ASN	0	0.054	0.037	6.045	0.024	0.024	0.000	0.000	0.000	0.000
146	A	149	ASN	0	-0.037	-0.019	8.010	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.913	0.975	11.056	0.235	0.235	0.000	0.000	0.000	0.000
148	A	151	ASN	0	0.019	0.006	14.025	0.009	0.009	0.000	0.000	0.000	0.000
149	A	152	CYS	0	-0.009	0.001	15.733	0.024	0.024	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.970	0.996	18.758	0.020	0.020	0.000	0.000	0.000	0.000
151	A	154	LEU	0	0.007	-0.005	18.038	0.010	0.010	0.000	0.000	0.000	0.000
152	A	155	GLN	0	-0.019	0.003	22.103	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	156	THR	0	0.047	0.037	24.838	0.008	0.008	0.000	0.000	0.000	0.000
154	A	157	GLN	0	0.048	0.011	26.625	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.051	-0.019	28.135	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	ASN	0	-0.005	-0.017	30.669	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	160	SER	0	0.042	0.022	30.167	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	ASP	-1	-0.875	-0.939	30.241	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.848	0.929	30.384	0.010	0.010	0.000	0.000	0.000	0.000
160	A	163	PHE	0	0.018	-0.003	25.209	0.004	0.004	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.043	0.039	21.188	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.018	-0.022	24.787	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.903	0.970	25.654	0.065	0.065	0.000	0.000	0.000	0.000
164	A	167	ASN	0	0.034	0.009	27.270	0.002	0.002	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.021	-0.020	30.872	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	169	ASN	0	-0.029	-0.018	33.274	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	170	SER	0	0.041	0.033	31.908	0.001	0.001	0.000	0.000	0.000	0.000
168	A	171	GLN	0	0.045	0.021	26.914	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	172	ILE	0	0.023	0.032	27.179	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	173	ILE	0	-0.037	-0.007	22.928	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.007	-0.002	27.220	0.005	0.005	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.014	0.000	27.925	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	176	TRP	0	-0.012	-0.023	29.818	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	177	GLN	0	0.037	0.043	30.469	0.001	0.001	0.000	0.000	0.000	0.000
175	A	178	TRP	0	-0.042	-0.005	25.202	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	179	ILE	0	-0.053	-0.041	30.814	0.001	0.001	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.853	-0.918	28.580	-0.056	-0.056	0.000	0.000	0.000	0.000
178	A	181	SER	0	0.018	0.023	29.196	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	182	SER	0	0.026	-0.002	25.526	0.001	0.001	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.961	0.969	24.695	0.043	0.043	0.000	0.000	0.000	0.000
181	A	184	GLN	0	-0.010	-0.015	25.150	0.000	0.000	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.808	0.923	21.959	0.074	0.074	0.000	0.000	0.000	0.000
183	A	186	TRP	0	0.010	-0.010	17.969	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	187	ILE	0	-0.015	-0.004	13.481	0.014	0.014	0.000	0.000	0.000	0.000
185	A	188	ILE	0	0.000	0.009	10.946	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	189	GLU	-1	-0.920	-0.968	9.255	-0.497	-0.497	0.000	0.000	0.000	0.000
187	A	190	TYR	0	-0.052	-0.039	2.972	0.411	1.250	0.118	-0.292	-0.666	-0.001
188	A	191	ASN	0	0.026	0.015	6.176	-0.588	-0.588	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.727	-0.858	1.563	-29.563	-38.741	27.372	-12.464	-5.730	-0.109
190	A	193	THR	0	-0.016	-0.006	5.257	0.541	0.537	-0.001	0.000	0.005	0.000
191	A	194	LYS	1	0.884	0.947	8.938	0.342	0.342	0.000	0.000	0.000	0.000
192	A	195	SER	0	-0.048	-0.010	6.340	0.178	0.178	0.000	0.000	0.000	0.000
193	A	196	ALA	0	0.040	0.029	7.416	0.252	0.252	0.000	0.000	0.000	0.000
194	A	197	TYR	0	-0.003	-0.008	7.858	-0.173	-0.173	0.000	0.000	0.000	0.000
195	A	198	THR	0	0.011	0.022	10.205	0.022	0.022	0.000	0.000	0.000	0.000
196	A	199	LEU	0	0.024	0.004	12.694	0.001	0.001	0.000	0.000	0.000	0.000
197	A	200	LYS	1	0.912	0.977	15.485	0.237	0.237	0.000	0.000	0.000	0.000
198	A	201	CYS	0	-0.032	0.012	17.531	0.010	0.010	0.000	0.000	0.000	0.000
199	A	202	GLN	0	0.015	-0.010	21.121	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.982	-1.004	22.169	-0.076	-0.076	0.000	0.000	0.000	0.000
201	A	204	ASN	0	0.043	0.007	23.966	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	205	ASN	0	-0.051	-0.023	20.642	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	206	ARG	1	0.866	0.951	20.497	0.080	0.080	0.000	0.000	0.000	0.000
204	A	207	TYR	0	0.021	-0.006	14.994	0.014	0.014	0.000	0.000	0.000	0.000
205	A	208	LEU	0	0.007	0.022	18.014	0.013	0.013	0.000	0.000	0.000	0.000
206	A	209	THR	0	-0.014	-0.014	18.465	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	210	TRP	0	-0.012	-0.016	20.845	0.008	0.008	0.000	0.000	0.000	0.000
208	A	211	ILE	0	-0.023	-0.005	23.045	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	212	GLN	0	-0.020	-0.011	25.115	0.002	0.002	0.000	0.000	0.000	0.000
210	A	213	ASN	0	0.050	0.010	27.831	0.001	0.001	0.000	0.000	0.000	0.000
211	A	214	SER	0	0.006	-0.005	31.301	0.001	0.001	0.000	0.000	0.000	0.000
212	A	215	ASN	0	-0.016	0.001	32.691	0.004	0.004	0.000	0.000	0.000	0.000
213	A	216	ASN	0	-0.014	0.015	28.075	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	217	TYR	0	0.065	0.030	27.712	0.001	0.001	0.000	0.000	0.000	0.000
215	A	218	VAL	0	0.019	0.014	22.768	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	219	GLU	-1	-0.900	-0.981	24.215	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	220	THR	0	-0.043	-0.022	22.510	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	221	TYR	0	0.001	-0.012	21.657	0.007	0.007	0.000	0.000	0.000	0.000
219	A	222	GLN	0	0.060	0.022	21.084	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	223	SER	0	0.020	0.019	16.500	0.004	0.004	0.000	0.000	0.000	0.000
221	A	224	THR	0	0.009	0.008	17.579	0.021	0.021	0.000	0.000	0.000	0.000
222	A	225	ASP	-1	-0.842	-0.899	15.714	-0.234	-0.234	0.000	0.000	0.000	0.000
223	A	226	SER	0	-0.068	-0.052	16.574	0.013	0.013	0.000	0.000	0.000	0.000
224	A	227	LEU	0	0.056	0.006	15.325	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	228	ILE	0	0.024	0.023	17.071	0.003	0.003	0.000	0.000	0.000	0.000
226	A	229	GLN	0	-0.060	-0.031	15.931	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	230	TYR	0	-0.057	-0.033	11.344	-0.052	-0.052	0.000	0.000	0.000	0.000
228	A	231	TRP	0	0.007	-0.011	13.018	0.044	0.044	0.000	0.000	0.000	0.000
229	A	232	ASN	0	0.060	0.026	12.174	0.046	0.046	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.035	-0.013	12.104	-0.038	-0.038	0.000	0.000	0.000	0.000
231	A	234	ASN	0	0.064	0.022	12.744	0.078	0.078	0.000	0.000	0.000	0.000
232	A	235	TYR	0	0.040	0.026	14.256	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.040	0.023	17.796	0.004	0.004	0.000	0.000	0.000	0.000
234	A	237	ASP	-1	-0.875	-0.944	20.751	0.112	0.112	0.000	0.000	0.000	0.000
235	A	238	ASN	0	-0.027	-0.040	21.465	0.017	0.017	0.000	0.000	0.000	0.000
236	A	239	ASP	-1	-0.722	-0.824	22.173	0.052	0.052	0.000	0.000	0.000	0.000
237	A	240	ALA	0	-0.011	-0.006	18.221	0.007	0.007	0.000	0.000	0.000	0.000
238	A	241	SER	0	-0.107	-0.070	19.040	0.000	0.000	0.000	0.000	0.000	0.000
239	A	242	LYS	1	0.833	0.919	21.217	-0.056	-0.056	0.000	0.000	0.000	0.000
240	A	243	TYR	0	0.001	-0.011	14.700	0.024	0.024	0.000	0.000	0.000	0.000
241	A	244	ILE	0	0.023	0.021	18.505	-0.021	-0.021	0.000	0.000	0.000	0.000
242	A	245	LEU	0	-0.027	-0.014	16.482	0.023	0.023	0.000	0.000	0.000	0.000
243	A	246	TYR	0	0.022	0.013	16.694	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	247	ASN	0	0.021	-0.005	16.497	0.001	0.001	0.000	0.000	0.000	0.000
245	A	248	LEU	0	-0.003	-0.023	12.255	0.007	0.007	0.000	0.000	0.000	0.000
246	A	249	GLN	0	-0.057	-0.010	16.707	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	250	ASP	-1	-0.848	-0.944	20.035	0.026	0.026	0.000	0.000	0.000	0.000
248	A	251	THR	0	-0.002	0.009	16.937	0.001	0.001	0.000	0.000	0.000	0.000
249	A	252	ASN	0	-0.031	-0.004	19.898	0.019	0.019	0.000	0.000	0.000	0.000
250	A	253	ARG	1	0.864	0.951	22.372	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	254	VAL	0	-0.007	-0.009	21.081	0.005	0.005	0.000	0.000	0.000	0.000
252	A	255	LEU	0	-0.033	-0.005	20.254	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	256	ASP	-1	-0.785	-0.899	22.715	0.021	0.021	0.000	0.000	0.000	0.000
254	A	257	VAL	0	-0.014	0.005	26.352	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	258	TYR	0	0.044	0.017	29.339	0.003	0.003	0.000	0.000	0.000	0.000
256	A	259	ASN	0	0.022	0.004	32.282	0.001	0.001	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.017	-0.013	32.690	0.001	0.001	0.000	0.000	0.000	0.000
258	A	261	GLN	0	-0.063	-0.016	33.733	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	262	ILE	0	0.078	0.021	33.578	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.010	0.012	34.932	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	264	ASN	0	0.016	0.002	34.398	0.000	0.000	0.000	0.000	0.000	0.000
262	A	265	GLY	0	0.005	-0.008	33.596	0.000	0.000	0.000	0.000	0.000	0.000
263	A	266	THR	0	-0.075	-0.037	32.310	0.000	0.000	0.000	0.000	0.000	0.000
264	A	267	HIS	0	0.032	0.012	31.088	0.000	0.000	0.000	0.000	0.000	0.000
265	A	268	VAL	0	-0.014	-0.002	24.761	0.004	0.004	0.000	0.000	0.000	0.000
266	A	269	ILE	0	-0.008	-0.014	27.196	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	270	VAL	0	-0.023	-0.005	22.571	0.003	0.003	0.000	0.000	0.000	0.000
268	A	271	ASP	-1	-0.856	-0.926	25.315	0.007	0.007	0.000	0.000	0.000	0.000
269	A	272	SER	0	-0.074	-0.047	25.871	0.005	0.005	0.000	0.000	0.000	0.000
270	A	273	TYR	0	-0.011	-0.001	23.315	0.002	0.002	0.000	0.000	0.000	0.000
271	A	274	HIS	0	-0.028	-0.022	26.172	0.000	0.000	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.009	0.011	25.874	0.002	0.002	0.000	0.000	0.000	0.000
273	A	276	ASN	0	0.018	0.018	26.881	0.003	0.003	0.000	0.000	0.000	0.000
274	A	277	THR	0	0.042	-0.003	27.918	0.002	0.002	0.000	0.000	0.000	0.000
275	A	278	ASN	0	-0.062	-0.026	28.212	0.002	0.002	0.000	0.000	0.000	0.000
276	A	279	GLN	0	0.041	0.016	24.788	0.004	0.004	0.000	0.000	0.000	0.000
277	A	280	GLN	0	-0.063	-0.031	23.572	0.006	0.006	0.000	0.000	0.000	0.000
278	A	281	TRP	0	-0.025	-0.027	20.913	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	282	ILE	0	0.006	-0.001	21.640	0.013	0.013	0.000	0.000	0.000	0.000
280	A	283	ILE	0	-0.020	-0.006	16.331	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	284	ASN	0	-0.019	-0.013	19.115	0.010	0.010	0.000	0.000	0.000	0.000
282	A	285	LEU	0	0.021	0.013	14.786	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	286	ILE	0	-0.039	-0.018	18.781	0.008	0.008	0.000	0.000	0.000	0.000

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