FMO DATABASE

FMODB ID: 6Y75Z

Calculation Name: 1LLN-A-Xray372

Preferred Name:

Target Type:

Ligand Name: n-dimethyl-lysine

ligand 3-letter code: MLY

PDB ID: 1LLN

Chain ID: A

ChEMBL ID:

UniProt ID: Q40772

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	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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge	MLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3679966.303754
FMO2-HF: Nuclear repulsion	3575302.348298
FMO2-HF: Total energy	-104663.955456
FMO2-MP2: Total energy	-104967.322237

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:ASN)

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

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.
-23.57	-20.062	16.227	-9.302	-10.433	0.042

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.023

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	0.017	0.012	3.802	-1.636	1.449	-0.037	-1.678	-1.370	0.005
4	A	4	PHE	0	-0.004	-0.003	6.624	0.358	0.358	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.841	-0.921	10.124	-0.927	-0.927	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.024	0.006	12.980	0.120	0.120	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.796	-0.897	15.284	-0.361	-0.361	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.079	-0.056	17.077	0.120	0.120	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.023	0.016	16.229	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.036	-0.016	17.841	0.041	0.041	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.092	0.027	18.714	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.841	-0.911	18.935	-0.267	-0.267	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.028	-0.008	15.130	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.029	-0.027	14.159	-0.094	-0.094	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.027	-0.011	14.181	0.034	0.034	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.037	-0.005	12.095	0.146	0.146	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.009	0.002	7.848	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.010	0.007	9.667	0.068	0.068	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.057	-0.036	11.293	0.243	0.243	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.032	0.015	6.399	-0.084	-0.084	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.029	-0.010	6.084	0.205	0.205	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.789	0.854	7.660	0.322	0.322	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.874	-0.951	8.792	0.736	0.736	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.042	-0.006	4.606	0.206	0.233	-0.001	-0.005	-0.021	0.000
25	A	25	VAL	0	-0.040	-0.031	6.422	1.197	1.197	0.000	0.000	0.000	0.000
26	A	26	MLY	1	0.823	0.941	9.231	-0.871	-0.871	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.771	-0.890	11.931	1.112	1.112	0.000	0.000	0.000	0.000
28	A	28	MLY	1	0.873	0.943	8.709	-2.053	-2.053	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.917	0.950	14.673	-0.725	-0.725	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.034	-0.011	18.486	-0.095	-0.095	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.007	-0.009	18.845	0.030	0.030	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.063	-0.022	21.233	-0.062	-0.062	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.893	0.943	24.086	-0.292	-0.292	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.004	-0.006	23.788	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.040	0.008	21.000	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.030	0.016	14.195	0.026	0.026	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.036	0.009	17.009	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.035	0.018	13.928	0.073	0.073	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.007	-0.012	11.570	-0.290	-0.290	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.009	0.004	14.653	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.010	-0.026	13.916	0.254	0.254	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.011	-0.011	14.559	0.061	0.061	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.858	-0.880	12.047	1.979	1.979	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.007	0.020	10.593	0.348	0.348	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.031	0.008	5.768	-0.546	-0.546	0.000	0.000	0.000	0.000
46	A	46	MLY	1	0.861	0.926	8.199	-1.421	-1.421	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.065	-0.066	5.934	-0.560	-0.560	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.006	0.001	2.631	0.345	2.113	0.681	-0.926	-1.523	0.004
49	A	49	LEU	0	-0.025	-0.015	1.804	-12.444	-15.953	15.164	-5.586	-6.069	0.044
50	A	50	VAL	0	-0.013	-0.020	2.907	-5.541	-3.404	0.420	-1.107	-1.450	-0.011
51	A	51	ASP	-1	-0.814	-0.887	4.923	-2.625	-2.625	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.043	-0.024	6.506	-0.103	-0.103	0.000	0.000	0.000	0.000
53	A	53	MLY	1	0.922	0.958	9.676	1.784	1.784	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.016	-0.020	12.203	0.124	0.124	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.022	0.008	15.997	-0.069	-0.069	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.040	-0.022	18.710	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.001	0.009	15.239	0.021	0.021	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.032	-0.017	8.666	0.040	0.040	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.033	0.004	11.003	0.088	0.088	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.014	-0.006	5.584	-0.085	-0.085	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.037	-0.027	7.370	0.298	0.298	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.032	0.020	6.750	1.103	1.103	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.028	-0.015	6.765	-0.987	-0.987	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.818	0.895	7.422	-0.229	-0.229	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.803	0.866	6.237	-4.773	-4.773	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.018	0.019	9.694	-0.444	-0.444	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.007	-0.020	13.291	-0.053	-0.053	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.003	0.001	10.914	-0.294	-0.294	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.031	-0.006	12.528	-0.231	-0.231	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.024	0.021	11.331	0.401	0.401	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.748	-0.913	11.599	1.140	1.140	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.041	0.035	12.355	-0.211	-0.211	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.073	-0.073	10.953	0.286	0.286	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.044	0.010	10.666	-0.048	-0.048	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.745	-0.842	11.841	-0.231	-0.231	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.011	0.003	13.684	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.006	-0.005	16.609	0.034	0.034	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.016	-0.016	20.129	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.006	0.004	20.196	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.942	0.978	17.633	0.167	0.167	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.024	0.027	9.149	-0.433	-0.433	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.762	0.862	15.090	0.122	0.122	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.003	-0.017	14.019	0.043	0.043	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.771	0.859	15.102	-0.233	-0.233	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.011	-0.007	15.075	0.136	0.136	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.025	0.013	15.627	-0.108	-0.108	0.000	0.000	0.000	0.000
87	A	87	MLY	1	0.861	0.942	19.704	-0.320	-0.320	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.832	-0.921	20.999	0.633	0.633	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.000	-0.021	15.777	0.029	0.029	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.819	-0.874	14.205	1.180	1.180	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.031	0.002	15.856	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.795	-0.875	12.196	1.640	1.640	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.010	0.013	11.453	0.148	0.148	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.019	-0.031	11.261	0.088	0.088	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.842	-0.910	11.179	0.470	0.470	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.064	-0.028	6.310	0.056	0.056	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.025	-0.016	6.953	-0.085	-0.085	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.035	0.009	7.106	0.118	0.118	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.003	0.003	9.817	-0.077	-0.077	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.823	-0.857	13.019	0.068	0.068	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.826	0.883	14.769	-0.291	-0.291	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.078	-0.043	18.093	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.975	0.984	20.037	-0.119	-0.119	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.029	0.021	19.651	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.040	0.022	21.868	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.021	-0.025	23.770	0.021	0.021	0.000	0.000	0.000	0.000
107	A	108	GLN	0	0.026	-0.002	22.344	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.033	-0.016	18.408	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.002	0.000	19.999	0.079	0.079	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.012	0.026	17.581	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.047	-0.023	22.160	0.026	0.026	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.023	-0.036	21.567	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.828	-0.928	22.636	0.404	0.404	0.000	0.000	0.000	0.000
114	A	115	MLY	1	0.819	0.933	16.548	-1.024	-1.024	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.007	0.005	19.498	0.020	0.020	0.000	0.000	0.000	0.000
116	A	117	TYR	0	0.036	-0.033	19.383	-0.049	-0.049	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.954	0.978	23.747	-0.337	-0.337	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.057	0.048	24.528	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	120	MET	0	0.010	0.018	17.911	-0.062	-0.062	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.847	-0.926	23.855	0.246	0.246	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.102	-0.042	27.010	-0.040	-0.040	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.900	0.951	26.200	-0.204	-0.204	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.020	0.011	25.735	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.058	-0.016	26.723	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.006	-0.021	27.867	0.017	0.017	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.886	0.917	23.235	-0.369	-0.369	0.000	0.000	0.000	0.000
127	A	128	THR	0	-0.016	0.003	26.720	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.908	0.949	29.100	-0.127	-0.127	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.009	0.012	24.313	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.035	0.025	25.880	0.017	0.017	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.051	-0.006	20.388	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.088	0.027	21.025	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	134	MLY	1	0.828	0.943	18.756	0.332	0.332	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.001	0.006	20.368	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.054	-0.046	22.640	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.059	0.025	14.779	0.010	0.010	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.915	0.947	18.499	0.335	0.335	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.069	-0.026	19.561	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.809	0.880	20.089	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	141	MET	0	0.004	0.022	13.649	0.025	0.025	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.031	0.015	18.462	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	143	MLY	1	0.859	0.932	21.150	0.036	0.036	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.013	-0.003	17.855	0.012	0.012	0.000	0.000	0.000	0.000
144	A	145	TYR	0	0.022	0.015	14.755	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.019	0.009	18.600	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.790	0.911	20.256	0.189	0.189	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.774	-0.854	22.765	0.008	0.008	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.031	0.000	22.235	0.010	0.010	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.124	-0.081	24.323	0.029	0.029	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.813	-0.892	27.522	0.022	0.022	0.000	0.000	0.000	0.000
151	A	152	GLN	0	-0.001	-0.028	27.929	0.024	0.024	0.000	0.000	0.000	0.000
152	A	153	LYN	0	-0.010	-0.001	29.535	0.014	0.014	0.000	0.000	0.000	0.000
153	A	154	GLN	0	0.032	0.019	28.028	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	TYR	0	-0.010	-0.005	19.924	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	156	GLN	0	0.046	0.020	24.301	0.027	0.027	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.865	0.953	24.814	-0.087	-0.087	0.000	0.000	0.000	0.000
157	A	158	ASN	0	0.024	-0.031	23.727	0.006	0.006	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.728	-0.793	19.268	0.209	0.209	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.004	0.015	20.240	0.041	0.041	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.851	-0.914	21.811	0.096	0.096	0.000	0.000	0.000	0.000
161	A	162	PHE	0	-0.003	-0.010	13.522	0.007	0.007	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.024	-0.012	15.790	0.035	0.035	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.009	-0.009	17.813	0.070	0.070	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.012	-0.004	18.660	0.022	0.022	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.021	0.008	13.924	0.004	0.004	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.006	0.000	14.684	0.076	0.076	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.009	-0.030	15.622	0.049	0.049	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.026	0.006	16.027	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.022	0.024	9.868	-0.060	-0.060	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.038	-0.020	11.757	0.061	0.061	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.748	-0.844	13.457	0.671	0.671	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.002	0.014	15.446	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.007	-0.002	11.848	-0.069	-0.069	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.821	0.910	14.101	-0.988	-0.988	0.000	0.000	0.000	0.000
175	A	176	PHE	0	0.004	-0.009	16.730	-0.047	-0.047	0.000	0.000	0.000	0.000
176	A	177	MLY	1	0.907	0.952	18.162	-0.129	-0.129	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.015	-0.026	20.663	-0.047	-0.047	0.000	0.000	0.000	0.000
178	A	179	ILE	0	0.000	-0.004	19.870	-0.038	-0.038	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.720	-0.798	17.783	0.034	0.034	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.008	-0.020	19.595	-0.069	-0.069	0.000	0.000	0.000	0.000
181	A	182	MLY	1	0.839	0.940	22.957	-0.139	-0.139	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.011	0.004	19.303	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	184	MLY	1	0.869	0.927	19.449	0.097	0.097	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.029	-0.004	22.615	-0.025	-0.025	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.789	0.881	25.240	0.035	0.035	0.000	0.000	0.000	0.000
186	A	187	PHE	0	-0.043	0.003	17.993	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.780	-0.928	23.251	-0.247	-0.247	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.836	-0.885	25.386	-0.065	-0.065	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.008	-0.024	26.764	0.006	0.006	0.000	0.000	0.000	0.000
190	A	191	ASN	0	-0.068	-0.029	27.700	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.020	0.022	25.563	0.018	0.018	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.019	-0.065	23.614	0.015	0.015	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.017	0.006	25.252	0.003	0.003	0.000	0.000	0.000	0.000
194	A	195	PRO	0	-0.004	0.007	24.630	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.721	-0.833	26.613	0.158	0.158	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.022	-0.014	28.583	0.024	0.024	0.000	0.000	0.000	0.000
197	A	198	MLY	1	0.861	0.977	27.723	-0.149	-0.149	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.015	0.008	24.399	0.029	0.029	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.026	-0.010	24.671	0.041	0.041	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.031	-0.036	26.256	0.030	0.030	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.013	0.002	23.430	0.021	0.021	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.748	-0.839	21.023	0.417	0.417	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.799	0.920	22.629	-0.243	-0.243	0.000	0.000	0.000	0.000
204	A	205	ASN	0	-0.047	-0.031	24.811	0.003	0.003	0.000	0.000	0.000	0.000
205	A	206	TRP	0	0.037	0.026	15.594	0.016	0.016	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.749	-0.851	22.302	0.626	0.626	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.013	-0.009	23.405	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.064	0.016	25.052	-0.030	-0.030	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.005	-0.004	22.081	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	211	MLY	1	0.863	0.899	23.793	-0.611	-0.611	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.068	-0.026	27.190	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.033	0.018	25.290	-0.025	-0.025	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.014	-0.033	26.038	-0.021	-0.021	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.890	0.953	27.894	-0.337	-0.337	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.036	0.012	31.158	-0.021	-0.021	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.003	-0.012	31.972	0.010	0.010	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.011	-0.001	34.419	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.002	-0.008	32.578	0.017	0.017	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.027	0.016	32.244	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.789	-0.897	32.753	0.165	0.165	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.040	-0.024	34.193	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	THR	0	0.033	0.014	34.723	0.004	0.004	0.000	0.000	0.000	0.000
223	A	224	VAL	0	-0.011	-0.003	30.747	0.006	0.006	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.017	0.004	34.020	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.057	-0.031	29.831	0.021	0.021	0.000	0.000	0.000	0.000
226	A	227	PRO	0	-0.017	-0.012	29.085	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.009	0.003	32.435	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.915	-0.978	33.176	0.254	0.254	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.007	0.028	29.259	0.010	0.010	0.000	0.000	0.000	0.000
230	A	231	MLY	1	0.910	0.951	31.777	-0.194	-0.194	0.000	0.000	0.000	0.000
231	A	232	ASP	-1	-0.747	-0.882	31.706	0.145	0.145	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.780	-0.883	31.167	0.136	0.136	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.058	-0.028	32.664	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	235	ASN	0	-0.018	-0.015	34.944	0.006	0.006	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.860	0.922	36.212	-0.114	-0.114	0.000	0.000	0.000	0.000
236	A	237	PRO	0	-0.006	-0.003	36.289	0.011	0.011	0.000	0.000	0.000	0.000
237	A	238	TRP	0	0.030	0.014	28.032	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	239	THR	0	0.035	-0.005	34.174	0.013	0.013	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.016	0.000	34.914	0.006	0.006	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.020	0.011	31.391	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	242	THR	0	0.030	0.026	33.171	0.013	0.013	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.002	-0.007	27.517	0.018	0.018	0.000	0.000	0.000	0.000
243	A	244	ASN	0	-0.010	-0.026	28.942	0.019	0.019	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.848	-0.895	28.830	0.144	0.144	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.049	-0.042	26.803	0.013	0.013	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.908	0.947	24.304	-0.156	-0.156	0.000	0.000	0.000	0.000
247	A	248	ASN	0	-0.048	-0.027	23.962	0.006	0.006	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.873	-0.932	25.038	0.105	0.105	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.096	-0.046	24.420	0.007	0.007	0.000	0.000	0.000	0.000
250	A	251	MET	0	-0.041	-0.027	21.175	0.017	0.017	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.039	-0.014	17.141	-0.042	-0.042	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.051	-0.019	12.892	0.027	0.027	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.009	0.018	17.069	0.010	0.010	0.000	0.000	0.000	0.000
254	A	255	THR	0	0.028	-0.006	17.604	0.105	0.105	0.000	0.000	0.000	0.000
255	A	256	HIS	0	-0.042	-0.020	17.884	-0.067	-0.067	0.000	0.000	0.000	0.000
256	A	257	VAL	0	-0.017	-0.026	19.504	-0.063	-0.063	0.000	0.000	0.000	0.000
257	A	258	THR	0	0.016	0.012	23.136	0.003	0.003	0.000	0.000	0.000	0.000
258	A	260	LYS	1	0.958	0.996	26.952	-0.281	-0.281	0.000	0.000	0.000	0.000
259	A	261	VAL	0	0.043	0.021	29.250	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	262	LYS	1	1.033	1.037	24.338	-0.243	-0.243	0.000	0.000	0.000	0.000

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