FMO DATABASE

FMODB ID: 2NRGR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3677597.840549
FMO2-HF: Nuclear repulsion	3572935.747403
FMO2-HF: Total energy	-104662.093146
FMO2-MP2: Total energy	-104965.481705

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.
-25.98	-21.748	13.728	-8.325	-9.635	0.036

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 : 0.000 / q_NPA : -0.015

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	0.031	0.015	3.802	-0.955	0.959	-0.033	-0.955	-0.926	-0.001
4	A	4	PHE	0	-0.025	-0.012	6.751	0.474	0.474	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.859	-0.919	10.219	-0.754	-0.754	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.018	-0.001	13.105	0.142	0.142	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.870	-0.945	15.371	-0.334	-0.334	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.078	-0.055	17.241	0.135	0.135	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.032	0.004	16.205	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.054	0.024	17.944	0.025	0.025	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.086	0.021	18.693	0.024	0.024	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.865	-0.944	18.914	0.072	0.072	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.020	-0.006	15.097	0.019	0.019	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.037	-0.027	14.138	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.026	0.000	14.160	0.090	0.090	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.027	-0.005	12.397	0.244	0.244	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.001	-0.002	7.594	0.159	0.159	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.002	0.000	9.647	0.340	0.340	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.047	-0.022	11.276	0.312	0.312	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.011	0.007	7.271	0.556	0.556	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.015	0.002	5.965	0.880	0.880	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.778	0.854	7.643	-0.330	-0.330	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.902	-0.960	9.415	1.659	1.659	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.032	-0.005	4.843	0.221	0.221	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.044	-0.023	6.914	0.744	0.744	0.000	0.000	0.000	0.000
26	A	26	MLY	1	0.839	0.965	9.228	-1.955	-1.955	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.781	-0.894	12.483	1.495	1.495	0.000	0.000	0.000	0.000
28	A	28	MLY	1	0.899	0.924	9.192	-3.006	-3.006	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.916	0.956	15.531	-0.887	-0.887	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.024	-0.012	19.344	-0.114	-0.114	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.011	0.003	19.410	0.070	0.070	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.062	-0.027	21.770	-0.110	-0.110	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.895	0.943	24.320	-0.467	-0.467	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.026	-0.015	24.405	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.038	0.004	21.151	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.036	0.021	14.370	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.028	0.013	17.255	-0.056	-0.056	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.034	0.020	13.924	0.144	0.144	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.016	0.012	11.500	-0.395	-0.395	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.014	0.002	14.656	-0.074	-0.074	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.031	-0.033	13.845	0.283	0.283	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.022	-0.024	14.484	0.093	0.093	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.858	-0.887	12.383	2.200	2.200	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.017	0.015	10.368	0.368	0.368	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.020	0.002	5.667	-0.398	-0.398	0.000	0.000	0.000	0.000
46	A	46	MLY	1	0.847	0.939	8.101	-1.092	-1.092	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.048	-0.054	5.924	-0.407	-0.407	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.011	0.003	2.710	0.101	2.047	0.604	-0.921	-1.630	0.005
49	A	49	LEU	0	-0.024	-0.015	1.849	-14.318	-16.278	12.624	-5.096	-5.568	0.046
50	A	50	VAL	0	-0.006	-0.015	2.805	-5.739	-3.407	0.533	-1.353	-1.511	-0.014
51	A	51	ASP	-1	-0.835	-0.909	4.975	-3.364	-3.364	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.035	-0.024	6.573	0.009	0.009	0.000	0.000	0.000	0.000
53	A	53	MLY	1	0.951	0.966	9.857	1.776	1.776	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.017	-0.017	12.315	0.171	0.171	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.048	0.026	16.110	-0.096	-0.096	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.069	-0.038	18.830	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.003	0.012	15.361	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.034	-0.018	8.726	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.029	0.002	11.053	0.039	0.039	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.017	0.012	5.630	-0.051	-0.051	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.032	-0.027	7.323	0.274	0.274	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.034	0.021	6.622	1.216	1.216	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.026	-0.009	6.792	-1.055	-1.055	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.965	0.984	7.410	-0.372	-0.372	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.805	0.858	6.186	-5.481	-5.481	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.020	0.014	9.651	-0.430	-0.430	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.004	-0.011	13.241	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.008	-0.007	10.900	-0.342	-0.342	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.036	-0.003	12.526	-0.276	-0.276	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.016	0.018	11.333	0.449	0.449	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.777	-0.923	11.589	1.169	1.169	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.045	0.030	12.378	-0.265	-0.265	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.079	-0.072	10.863	0.341	0.341	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.036	0.006	10.675	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.728	-0.839	11.839	-0.275	-0.275	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.021	-0.001	13.941	-0.065	-0.065	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.012	-0.001	16.654	0.067	0.067	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.012	-0.013	20.158	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	-0.001	20.420	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.939	0.973	18.112	0.320	0.320	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.019	0.031	9.735	-0.442	-0.442	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.746	0.856	15.445	0.192	0.192	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.006	-0.011	14.564	0.065	0.065	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.769	0.865	15.023	-0.217	-0.217	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.014	-0.003	15.149	0.152	0.152	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.021	0.009	15.683	-0.109	-0.109	0.000	0.000	0.000	0.000
87	A	87	MLY	1	0.916	0.964	19.733	-0.366	-0.366	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.851	-0.934	21.018	0.690	0.690	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.002	-0.016	15.919	0.034	0.034	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.899	-0.942	14.124	1.174	1.174	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.017	-0.007	15.849	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.777	-0.876	12.641	1.452	1.452	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.003	0.014	11.511	0.105	0.105	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.026	-0.034	11.636	0.098	0.098	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.955	-0.985	11.363	0.165	0.165	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.067	-0.037	6.682	-0.072	-0.072	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.025	-0.015	7.512	-0.180	-0.180	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.037	0.011	7.679	0.156	0.156	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.008	-0.001	10.247	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.817	-0.861	13.462	-0.123	-0.123	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.934	0.958	15.573	0.126	0.126	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.073	-0.038	18.538	0.038	0.038	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.973	0.979	20.543	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.028	0.025	20.197	-0.033	-0.033	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.039	0.015	22.425	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.025	-0.026	24.098	0.022	0.022	0.000	0.000	0.000	0.000
107	A	108	GLN	0	0.022	-0.008	22.308	0.015	0.015	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.030	-0.017	18.824	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.001	0.002	19.969	0.081	0.081	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.007	0.023	17.571	-0.052	-0.052	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.064	-0.031	22.083	0.028	0.028	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.037	-0.033	21.403	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.876	-0.948	22.647	0.462	0.462	0.000	0.000	0.000	0.000
114	A	115	MLY	1	0.830	0.944	16.785	-1.107	-1.107	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.001	0.008	19.527	0.043	0.043	0.000	0.000	0.000	0.000
116	A	117	TYR	0	0.037	-0.034	19.799	-0.060	-0.060	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.943	0.972	23.783	-0.444	-0.444	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.065	0.052	24.563	-0.042	-0.042	0.000	0.000	0.000	0.000
119	A	120	MET	0	0.029	0.033	17.854	-0.067	-0.067	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.848	-0.924	23.742	0.348	0.348	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.108	-0.054	26.905	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.896	0.942	26.145	-0.248	-0.248	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.047	0.012	25.659	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.036	-0.002	26.648	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.021	-0.027	27.780	0.024	0.024	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.895	0.933	23.447	-0.542	-0.542	0.000	0.000	0.000	0.000
127	A	128	THR	0	-0.036	-0.013	26.677	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.909	0.951	29.087	-0.210	-0.210	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.006	0.017	23.964	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.024	0.026	25.855	0.027	0.027	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.046	-0.011	20.392	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.082	0.027	21.039	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	134	MLY	1	0.888	0.977	18.888	0.153	0.153	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.005	0.004	20.413	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.053	-0.046	22.638	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.061	0.028	14.763	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	138	LYS	1	1.008	1.000	18.641	0.178	0.178	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.092	-0.039	19.614	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.840	0.890	20.034	-0.141	-0.141	0.000	0.000	0.000	0.000
140	A	141	MET	0	0.009	0.022	13.808	0.020	0.020	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.019	0.006	18.494	-0.040	-0.040	0.000	0.000	0.000	0.000
142	A	143	MLY	1	0.850	0.933	21.206	-0.041	-0.041	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.016	-0.002	17.680	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	TYR	0	0.047	0.018	14.697	-0.034	-0.034	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.001	0.004	18.635	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.853	0.940	20.293	0.177	0.177	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.770	-0.855	22.765	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.026	-0.002	22.253	0.020	0.020	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.118	-0.077	24.290	0.038	0.038	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.802	-0.899	27.506	0.028	0.028	0.000	0.000	0.000	0.000
151	A	152	GLN	0	-0.045	-0.040	27.891	0.026	0.026	0.000	0.000	0.000	0.000
152	A	153	LYN	0	-0.010	-0.009	29.483	0.022	0.022	0.000	0.000	0.000	0.000
153	A	154	GLN	0	0.017	0.022	27.733	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	TYR	0	-0.007	0.010	20.006	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	GLN	0	0.020	0.009	24.265	0.045	0.045	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.871	0.962	24.751	-0.133	-0.133	0.000	0.000	0.000	0.000
157	A	158	ASN	0	0.048	0.000	23.706	0.041	0.041	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.737	-0.829	19.144	0.264	0.264	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.003	0.013	20.180	0.058	0.058	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.868	-0.917	21.738	0.200	0.200	0.000	0.000	0.000	0.000
161	A	162	PHE	0	-0.011	-0.013	13.519	0.027	0.027	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.020	-0.011	15.807	0.068	0.068	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.012	-0.009	17.728	0.104	0.104	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.021	0.004	18.545	0.044	0.044	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.015	0.004	13.837	0.040	0.040	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.008	0.003	14.675	0.141	0.141	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.011	-0.038	15.611	0.086	0.086	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.032	0.001	15.994	0.009	0.009	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.030	0.025	9.907	0.010	0.010	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.047	-0.029	11.764	0.128	0.128	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.757	-0.865	13.446	0.984	0.984	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.005	0.017	15.429	-0.035	-0.035	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.004	0.003	11.767	0.010	0.010	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.855	0.939	14.087	-1.368	-1.368	0.000	0.000	0.000	0.000
175	A	176	PHE	0	-0.001	-0.010	16.718	-0.074	-0.074	0.000	0.000	0.000	0.000
176	A	177	MLY	1	0.932	0.975	17.859	-0.593	-0.593	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.024	-0.030	20.647	-0.061	-0.061	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.003	-0.008	19.907	-0.056	-0.056	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.734	-0.841	17.807	0.535	0.535	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.016	-0.019	19.577	-0.069	-0.069	0.000	0.000	0.000	0.000
181	A	182	MLY	1	0.911	0.979	22.939	-0.326	-0.326	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.008	0.003	19.362	-0.041	-0.041	0.000	0.000	0.000	0.000
183	A	184	MLY	1	0.841	0.916	19.667	-0.296	-0.296	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.036	-0.011	22.595	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.910	0.965	25.220	-0.147	-0.147	0.000	0.000	0.000	0.000
186	A	187	PHE	0	-0.043	0.001	18.087	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.828	-0.945	23.293	-0.055	-0.055	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.906	-0.945	25.443	0.061	0.061	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.021	-0.030	26.794	0.012	0.012	0.000	0.000	0.000	0.000
190	A	191	ASN	0	-0.041	-0.022	27.720	0.008	0.008	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.028	0.031	25.565	0.021	0.021	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.034	-0.059	23.725	0.008	0.008	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.029	0.001	25.236	0.012	0.012	0.000	0.000	0.000	0.000
194	A	195	PRO	0	-0.011	0.004	24.626	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.728	-0.834	26.598	0.326	0.326	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.010	-0.020	28.570	0.033	0.033	0.000	0.000	0.000	0.000
197	A	198	MLY	1	0.908	1.007	27.685	-0.318	-0.318	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.003	-0.001	24.379	0.041	0.041	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.024	-0.008	24.659	0.052	0.052	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.022	-0.022	26.247	0.030	0.030	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.008	0.007	23.391	0.020	0.020	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.754	-0.844	21.117	0.658	0.658	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.856	0.936	22.621	-0.387	-0.387	0.000	0.000	0.000	0.000
204	A	205	ASN	0	-0.043	-0.029	24.811	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	206	TRP	0	0.035	0.018	15.531	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.765	-0.884	22.295	0.825	0.825	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.016	-0.009	23.401	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.075	0.023	24.987	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.007	0.002	22.008	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	211	MLY	1	0.864	0.910	24.209	-0.767	-0.767	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.064	-0.017	27.186	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.033	0.017	25.267	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.024	-0.036	26.062	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.894	0.950	27.889	-0.476	-0.476	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.023	0.020	31.151	-0.034	-0.034	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.002	-0.014	32.081	0.018	0.018	0.000	0.000	0.000	0.000
217	A	218	THR	0	0.003	0.005	34.600	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.014	-0.012	32.974	0.031	0.031	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.024	0.012	32.706	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.814	-0.915	32.996	0.331	0.331	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.047	-0.026	34.113	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	223	THR	0	0.036	0.017	34.711	0.010	0.010	0.000	0.000	0.000	0.000
223	A	224	VAL	0	-0.020	-0.009	30.702	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.016	-0.007	34.010	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.015	-0.020	29.870	0.028	0.028	0.000	0.000	0.000	0.000
226	A	227	PRO	0	-0.028	-0.016	29.120	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.003	-0.001	32.428	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.942	-0.987	33.169	0.349	0.349	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.045	0.014	29.198	0.016	0.016	0.000	0.000	0.000	0.000
230	A	231	MLY	1	0.905	0.947	31.766	-0.300	-0.300	0.000	0.000	0.000	0.000
231	A	232	ASP	-1	-0.762	-0.904	31.694	0.282	0.282	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.848	-0.931	31.246	0.286	0.286	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.104	-0.058	32.649	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	235	ASN	0	0.010	-0.010	34.937	0.005	0.005	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.900	0.962	36.199	-0.231	-0.231	0.000	0.000	0.000	0.000
236	A	237	PRO	0	-0.020	-0.010	36.277	0.017	0.017	0.000	0.000	0.000	0.000
237	A	238	TRP	0	0.033	0.021	27.956	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	239	THR	0	0.032	-0.010	34.163	0.017	0.017	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.013	0.006	34.911	0.006	0.006	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.023	0.010	31.367	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	242	THR	0	0.068	0.048	33.311	0.014	0.014	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.015	-0.006	27.249	0.029	0.029	0.000	0.000	0.000	0.000
243	A	244	ASN	0	0.018	-0.005	28.930	0.053	0.053	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.860	-0.909	28.815	0.330	0.330	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.055	-0.044	26.758	0.032	0.032	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.925	0.958	23.751	-0.468	-0.468	0.000	0.000	0.000	0.000
247	A	248	ASN	0	-0.071	-0.037	23.947	0.048	0.048	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.868	-0.927	25.021	0.350	0.350	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.099	-0.048	24.431	0.015	0.015	0.000	0.000	0.000	0.000
250	A	251	MET	0	-0.047	-0.032	20.992	0.033	0.033	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.038	-0.013	17.049	-0.045	-0.045	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.053	-0.021	12.949	0.079	0.079	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.007	0.017	17.059	-0.024	-0.024	0.000	0.000	0.000	0.000
254	A	255	THR	0	0.031	0.003	17.598	0.156	0.156	0.000	0.000	0.000	0.000
255	A	256	HIS	0	-0.053	-0.019	17.620	-0.124	-0.124	0.000	0.000	0.000	0.000
256	A	257	VAL	0	-0.015	-0.019	19.503	-0.100	-0.100	0.000	0.000	0.000	0.000
257	A	258	THR	0	0.013	0.011	23.148	0.009	0.009	0.000	0.000	0.000	0.000
258	A	260	LYS	1	0.950	0.991	27.141	-0.401	-0.401	0.000	0.000	0.000	0.000
259	A	261	VAL	0	0.031	0.022	29.356	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	262	LYS	1	1.043	1.032	25.291	-0.435	-0.435	0.000	0.000	0.000	0.000

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