FMO DATABASE

FMODB ID: ZVL9N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3684244.111011
FMO2-HF: Nuclear repulsion	3579579.892212
FMO2-HF: Total energy	-104664.218799
FMO2-MP2: Total energy	-104967.557464

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.
-24.481	-21.732	17.681	-9.751	-10.679	0.041

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 : 0.045 / q_NPA : 0.024

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	0.010	0.002	3.874	-0.796	1.525	-0.018	-1.292	-1.011	0.005
4	A	4	PHE	0	-0.016	-0.011	6.895	0.291	0.291	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.794	-0.899	10.535	-0.812	-0.812	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.025	0.003	13.365	0.098	0.098	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.794	-0.881	15.720	-0.274	-0.274	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.053	-0.046	17.273	0.099	0.099	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.031	0.012	16.051	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.039	-0.007	17.828	0.045	0.045	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.085	0.035	18.546	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.829	-0.906	19.100	-0.239	-0.239	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.030	-0.021	15.238	-0.046	-0.046	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.028	-0.028	14.167	-0.104	-0.104	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.008	-0.017	14.308	0.033	0.033	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.029	0.003	12.132	0.123	0.123	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.014	0.006	7.711	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.016	0.009	9.759	0.042	0.042	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.047	-0.040	11.467	0.233	0.233	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.013	0.003	6.421	-0.093	-0.093	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.040	-0.014	6.238	0.062	0.062	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.774	0.855	7.937	0.262	0.262	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.857	-0.947	8.933	0.559	0.559	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.018	0.005	4.261	0.174	0.205	-0.001	-0.007	-0.022	0.000
25	A	25	VAL	0	-0.041	-0.029	6.135	1.103	1.103	0.000	0.000	0.000	0.000
26	A	26	MLY	1	0.822	0.932	8.890	-0.664	-0.664	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.752	-0.874	11.617	0.970	0.970	0.000	0.000	0.000	0.000
28	A	28	MLY	1	0.871	0.949	8.325	-1.793	-1.793	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.899	0.942	14.509	-0.643	-0.643	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.039	-0.015	18.280	-0.085	-0.085	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.018	-0.025	18.498	0.027	0.027	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.072	-0.012	20.922	-0.059	-0.059	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.891	0.934	23.880	-0.261	-0.261	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.022	0.017	23.548	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.037	0.007	20.537	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.043	0.023	13.865	0.025	0.025	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.032	0.017	16.556	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.036	0.018	13.567	0.055	0.055	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.018	-0.026	10.978	-0.273	-0.273	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.045	0.014	14.046	0.033	0.033	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.041	-0.032	14.157	0.251	0.251	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.023	-0.013	15.062	0.048	0.048	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.797	-0.845	11.288	1.887	1.887	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.004	0.018	10.677	0.398	0.398	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.031	0.013	5.608	-0.570	-0.570	0.000	0.000	0.000	0.000
46	A	46	MLY	1	0.853	0.919	8.162	-1.589	-1.589	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.061	-0.067	5.609	-0.712	-0.712	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.010	-0.002	2.311	-0.355	1.348	2.299	-1.848	-2.154	0.004
49	A	49	LEU	0	0.000	-0.001	1.805	-13.026	-16.307	14.961	-5.519	-6.162	0.042
50	A	50	VAL	0	-0.020	-0.025	2.878	-5.914	-3.939	0.440	-1.085	-1.330	-0.010
51	A	51	ASP	-1	-0.807	-0.887	5.148	-2.114	-2.114	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.020	-0.010	6.864	-0.195	-0.195	0.000	0.000	0.000	0.000
53	A	53	MLY	1	0.903	0.952	9.677	1.590	1.590	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.004	-0.024	12.254	0.111	0.111	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.048	0.018	16.056	-0.062	-0.062	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.074	-0.032	17.869	0.046	0.046	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.017	0.003	14.945	0.020	0.020	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.019	-0.011	8.641	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.019	0.008	11.340	0.082	0.082	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.004	-0.014	5.601	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.023	-0.017	8.090	0.315	0.315	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.019	0.012	6.506	1.125	1.125	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.031	-0.015	6.602	-1.174	-1.174	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.806	0.876	7.453	-0.309	-0.309	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.777	0.853	6.224	-4.834	-4.834	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.041	0.021	9.852	-0.459	-0.459	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.045	-0.033	13.194	-0.092	-0.092	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.004	0.010	10.895	-0.266	-0.266	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.036	-0.013	12.406	-0.230	-0.230	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.027	0.015	11.097	0.450	0.450	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.723	-0.877	11.351	1.220	1.220	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.022	0.024	11.932	-0.253	-0.253	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.081	-0.073	10.899	0.327	0.327	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.053	0.014	10.431	-0.086	-0.086	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.762	-0.852	12.113	-0.060	-0.060	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.008	0.005	13.349	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.009	-0.037	16.617	0.020	0.020	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.028	-0.015	20.220	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.011	0.013	20.656	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.926	0.964	17.683	0.104	0.104	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.023	0.011	8.774	-0.445	-0.445	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.739	0.845	15.092	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.021	-0.011	13.398	0.071	0.071	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.762	0.858	14.698	-0.385	-0.385	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.012	-0.004	14.565	0.172	0.172	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.033	0.019	15.335	-0.126	-0.126	0.000	0.000	0.000	0.000
87	A	87	MLY	1	0.844	0.938	19.380	-0.374	-0.374	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.821	-0.922	20.645	0.710	0.710	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.009	-0.026	15.583	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.813	-0.871	13.885	1.258	1.258	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.018	0.000	15.326	0.038	0.038	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.774	-0.863	11.797	1.818	1.818	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.005	0.008	11.058	0.155	0.155	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.032	-0.038	11.077	0.100	0.100	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.836	-0.904	10.708	0.572	0.572	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.064	-0.033	6.114	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.021	-0.006	6.474	0.088	0.088	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.026	0.003	6.496	0.084	0.084	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.021	0.024	9.098	-0.103	-0.103	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.835	-0.869	12.244	0.175	0.175	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.822	0.880	14.450	-0.359	-0.359	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.059	-0.035	17.744	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.964	0.969	19.874	-0.156	-0.156	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.033	0.026	19.114	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.067	0.045	21.384	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.022	-0.025	23.302	0.030	0.030	0.000	0.000	0.000	0.000
107	A	108	GLN	0	0.048	0.006	21.808	0.019	0.019	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.045	-0.018	17.950	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.004	-0.004	19.509	0.106	0.106	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.030	0.024	17.303	-0.064	-0.064	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.050	-0.018	21.738	0.027	0.027	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.032	-0.044	21.409	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.806	-0.904	22.235	0.477	0.477	0.000	0.000	0.000	0.000
114	A	115	MLY	1	0.826	0.948	16.356	-1.103	-1.103	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.029	-0.031	19.380	0.016	0.016	0.000	0.000	0.000	0.000
116	A	117	TYR	0	0.019	-0.039	19.277	-0.046	-0.046	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.942	0.971	23.448	-0.367	-0.367	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.065	0.051	24.334	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	120	MET	0	0.005	0.019	17.860	-0.061	-0.061	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.865	-0.934	23.805	0.285	0.285	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.107	-0.052	26.903	-0.040	-0.040	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.908	0.962	26.057	-0.262	-0.262	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.024	0.029	26.060	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.005	-0.013	27.007	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.025	-0.019	27.521	0.019	0.019	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.858	0.904	23.040	-0.416	-0.416	0.000	0.000	0.000	0.000
127	A	128	THR	0	-0.002	0.007	26.484	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.911	0.958	29.046	-0.162	-0.162	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.007	0.007	24.326	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.053	0.033	25.573	0.011	0.011	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.059	-0.010	20.262	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.081	0.020	21.153	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	134	MLY	1	0.825	0.934	18.810	0.305	0.305	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.010	0.010	20.569	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.066	-0.047	22.981	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.052	0.023	15.248	0.019	0.019	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.884	0.917	18.403	0.284	0.284	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.048	-0.012	19.802	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.791	0.877	20.398	-0.088	-0.088	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.012	0.017	14.022	0.021	0.021	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.038	0.018	18.736	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	143	MLY	1	0.859	0.943	21.373	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.005	0.001	18.176	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	145	TYR	0	0.016	0.013	14.927	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.039	0.026	18.945	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.763	0.881	20.547	0.100	0.100	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.765	-0.832	22.880	0.070	0.070	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.032	0.008	22.303	0.008	0.008	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.104	-0.076	24.394	0.025	0.025	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.812	-0.887	27.788	0.077	0.077	0.000	0.000	0.000	0.000
151	A	152	GLN	0	0.006	-0.024	27.974	0.034	0.034	0.000	0.000	0.000	0.000
152	A	153	LYN	0	-0.009	0.010	30.018	0.015	0.015	0.000	0.000	0.000	0.000
153	A	154	GLN	0	0.003	-0.009	28.095	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	155	TYR	0	-0.004	0.000	19.990	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	156	GLN	0	0.043	0.011	24.342	0.035	0.035	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.825	0.930	25.050	-0.134	-0.134	0.000	0.000	0.000	0.000
157	A	158	ASN	0	0.040	-0.020	23.643	0.009	0.009	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.711	-0.784	19.435	0.339	0.339	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.019	0.021	20.397	0.052	0.052	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.853	-0.923	22.016	0.154	0.154	0.000	0.000	0.000	0.000
161	A	162	PHE	0	-0.006	-0.008	13.796	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.020	-0.003	15.899	0.039	0.039	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.007	-0.005	17.628	0.071	0.071	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.016	0.002	18.985	0.026	0.026	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.027	0.009	14.158	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.002	-0.005	14.505	0.076	0.076	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.005	-0.025	15.575	0.040	0.040	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.030	0.003	16.130	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.028	0.033	9.856	-0.081	-0.081	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.050	-0.029	11.708	0.060	0.060	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.752	-0.844	13.508	0.700	0.700	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.006	0.006	15.440	-0.040	-0.040	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.008	-0.006	11.877	-0.079	-0.079	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.818	0.907	14.162	-1.058	-1.058	0.000	0.000	0.000	0.000
175	A	176	PHE	0	0.006	-0.009	16.950	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	177	MLY	1	0.909	0.959	18.147	-0.104	-0.104	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.005	-0.025	20.841	-0.043	-0.043	0.000	0.000	0.000	0.000
178	A	179	ILE	0	0.001	-0.001	19.580	-0.035	-0.035	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.717	-0.805	17.823	0.013	0.013	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.013	-0.012	19.650	-0.064	-0.064	0.000	0.000	0.000	0.000
181	A	182	MLY	1	0.813	0.916	23.204	-0.154	-0.154	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.004	-0.005	19.084	-0.020	-0.020	0.000	0.000	0.000	0.000
183	A	184	MLY	1	0.845	0.922	19.700	0.098	0.098	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.022	0.000	22.749	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.774	0.866	25.193	0.014	0.014	0.000	0.000	0.000	0.000
186	A	187	PHE	0	-0.006	0.020	18.065	0.005	0.005	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.778	-0.922	23.031	-0.210	-0.210	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.836	-0.884	25.487	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.003	-0.016	26.871	0.008	0.008	0.000	0.000	0.000	0.000
190	A	191	ASN	0	-0.070	-0.033	28.272	0.008	0.008	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.015	0.013	25.374	0.020	0.020	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.015	-0.050	23.449	0.012	0.012	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.021	-0.005	25.135	0.007	0.007	0.000	0.000	0.000	0.000
194	A	195	PRO	0	-0.015	0.008	24.286	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.699	-0.822	26.305	0.181	0.181	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.022	-0.012	28.417	0.024	0.024	0.000	0.000	0.000	0.000
197	A	198	MLY	1	0.849	0.967	27.875	-0.156	-0.156	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.026	0.015	24.224	0.028	0.028	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.015	-0.007	24.864	0.041	0.041	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.050	-0.041	26.701	0.025	0.025	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.004	0.006	23.587	0.015	0.015	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.750	-0.848	21.130	0.454	0.454	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.755	0.879	22.970	-0.255	-0.255	0.000	0.000	0.000	0.000
204	A	205	ASN	0	-0.023	-0.013	24.849	0.007	0.007	0.000	0.000	0.000	0.000
205	A	206	TRP	0	0.013	0.017	15.680	0.022	0.022	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.743	-0.833	22.363	0.629	0.629	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.013	-0.009	23.472	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.057	0.006	25.060	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.009	-0.005	22.267	-0.022	-0.022	0.000	0.000	0.000	0.000
210	A	211	MLY	1	0.858	0.903	23.416	-0.621	-0.621	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.075	-0.031	27.317	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.045	0.019	25.353	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.020	-0.031	25.962	-0.021	-0.021	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.907	0.959	27.772	-0.327	-0.327	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.020	0.013	31.192	-0.020	-0.020	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.002	-0.016	31.640	0.006	0.006	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.004	0.000	33.740	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	219	SER	0	0.004	0.000	32.042	0.014	0.014	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.015	0.014	31.942	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.786	-0.893	32.058	0.156	0.156	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.042	-0.035	34.048	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	THR	0	0.016	0.003	34.361	0.006	0.006	0.000	0.000	0.000	0.000
223	A	224	VAL	0	-0.001	0.011	30.411	0.006	0.006	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.009	-0.001	33.722	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.048	-0.020	29.938	0.023	0.023	0.000	0.000	0.000	0.000
226	A	227	PRO	0	-0.021	-0.019	28.940	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.028	0.016	32.284	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.840	-0.929	32.915	0.257	0.257	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.018	0.028	29.023	0.015	0.015	0.000	0.000	0.000	0.000
230	A	231	MLY	1	0.868	0.939	31.699	-0.219	-0.219	0.000	0.000	0.000	0.000
231	A	232	ASP	-1	-0.740	-0.879	31.654	0.152	0.152	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.766	-0.862	31.105	0.147	0.147	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.057	-0.031	32.709	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	235	ASN	0	-0.016	-0.016	34.898	0.007	0.007	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.840	0.924	36.088	-0.119	-0.119	0.000	0.000	0.000	0.000
236	A	237	PRO	0	-0.003	-0.006	36.267	0.011	0.011	0.000	0.000	0.000	0.000
237	A	238	TRP	0	0.009	-0.008	28.383	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	239	THR	0	0.042	0.008	34.087	0.014	0.014	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.017	-0.008	35.033	0.004	0.004	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.005	0.011	31.540	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.001	-0.014	32.985	0.008	0.008	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.008	-0.005	27.340	0.021	0.021	0.000	0.000	0.000	0.000
243	A	244	ASN	0	-0.003	-0.024	28.720	0.012	0.012	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.789	-0.861	28.447	0.147	0.147	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.033	-0.032	26.736	0.013	0.013	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.872	0.925	23.910	-0.133	-0.133	0.000	0.000	0.000	0.000
247	A	248	ASN	0	-0.048	-0.008	23.979	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.875	-0.937	24.789	0.094	0.094	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.085	-0.041	24.606	0.008	0.008	0.000	0.000	0.000	0.000
250	A	251	MET	0	-0.027	-0.016	21.254	0.023	0.023	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.059	-0.032	17.212	-0.054	-0.054	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.036	-0.003	13.011	0.023	0.023	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.023	0.021	16.974	0.012	0.012	0.000	0.000	0.000	0.000
254	A	255	THR	0	0.010	-0.025	17.633	0.102	0.102	0.000	0.000	0.000	0.000
255	A	256	HIS	0	-0.048	-0.027	17.569	-0.075	-0.075	0.000	0.000	0.000	0.000
256	A	257	VAL	0	-0.019	-0.030	19.356	-0.051	-0.051	0.000	0.000	0.000	0.000
257	A	258	THR	0	0.012	0.006	22.964	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	260	LYS	1	0.926	0.977	26.749	-0.261	-0.261	0.000	0.000	0.000	0.000
259	A	261	VAL	0	0.055	0.023	28.664	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	262	LYS	1	1.016	1.036	23.709	-0.209	-0.209	0.000	0.000	0.000	0.000

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