FMO DATABASE

FMODB ID: N9RNQ

Calculation Name: 4LZH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LZH

Chain ID: A

ChEMBL ID:

UniProt ID: A6T6R4

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	284
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3804952.32717
FMO2-HF: Nuclear repulsion	3697002.704721
FMO2-HF: Total energy	-107949.62245
FMO2-MP2: Total energy	-108266.782991

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:21:ASN)

Summations of interaction energy for fragment #1(A:21: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.
-30.107	-25.885	15.757	-8.418	-11.561	-0.005

Interaction energy analysis for fragmet #1(A:21:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.006

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	23	VAL	0	0.016	0.028	2.180	-4.857	-2.635	5.345	-3.097	-4.469	0.022
4	A	24	THR	0	-0.031	-0.014	2.151	-8.459	-6.737	5.155	-2.496	-4.381	0.014
5	A	25	TYR	0	-0.030	-0.026	3.965	-2.986	-2.900	0.009	-0.110	0.015	0.001
6	A	26	PRO	0	-0.022	-0.028	6.695	0.096	0.096	0.000	0.000	0.000	0.000
7	A	27	LEU	0	0.005	0.011	9.417	0.041	0.041	0.000	0.000	0.000	0.000
8	A	28	PRO	0	-0.013	0.002	12.817	-0.082	-0.082	0.000	0.000	0.000	0.000
9	A	29	THR	0	-0.006	-0.016	15.571	0.023	0.023	0.000	0.000	0.000	0.000
10	A	30	ASP	-1	-0.892	-0.929	18.573	0.197	0.197	0.000	0.000	0.000	0.000
11	A	31	GLY	0	-0.003	-0.002	20.291	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	32	SER	0	-0.053	-0.041	17.664	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	33	ARG	1	0.814	0.884	16.632	-0.284	-0.284	0.000	0.000	0.000	0.000
14	A	34	LEU	0	-0.038	0.010	15.660	0.075	0.075	0.000	0.000	0.000	0.000
15	A	35	VAL	0	-0.006	-0.011	10.773	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	36	GLY	0	0.041	0.004	9.768	0.070	0.070	0.000	0.000	0.000	0.000
17	A	37	GLN	0	-0.027	-0.018	10.328	-0.078	-0.078	0.000	0.000	0.000	0.000
18	A	38	ASN	0	0.019	0.018	10.981	0.041	0.041	0.000	0.000	0.000	0.000
19	A	39	GLN	0	-0.023	-0.017	7.881	-0.104	-0.104	0.000	0.000	0.000	0.000
20	A	40	VAL	0	0.021	0.009	13.125	0.051	0.051	0.000	0.000	0.000	0.000
21	A	41	ILE	0	-0.047	-0.007	13.386	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	42	THR	0	0.023	0.003	16.471	0.040	0.040	0.000	0.000	0.000	0.000
23	A	43	ILE	0	-0.057	-0.010	18.198	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	44	PRO	0	0.029	0.011	19.339	0.027	0.027	0.000	0.000	0.000	0.000
25	A	45	ASP	-1	-0.860	-0.939	22.583	-0.184	-0.184	0.000	0.000	0.000	0.000
26	A	46	ASP	-1	-0.924	-0.970	24.597	-0.238	-0.238	0.000	0.000	0.000	0.000
27	A	47	ASN	0	-0.019	-0.004	20.957	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	48	LYS	1	0.845	0.907	22.802	0.245	0.245	0.000	0.000	0.000	0.000
29	A	49	GLN	0	-0.020	0.002	18.379	0.017	0.017	0.000	0.000	0.000	0.000
30	A	50	PRO	0	0.107	0.056	19.018	0.012	0.012	0.000	0.000	0.000	0.000
31	A	51	LEU	0	0.033	-0.006	16.873	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	52	GLU	-1	-0.829	-0.905	14.387	-0.393	-0.393	0.000	0.000	0.000	0.000
33	A	53	TYR	0	-0.031	0.004	14.033	-0.100	-0.100	0.000	0.000	0.000	0.000
34	A	54	PHE	0	-0.002	-0.008	12.925	-0.144	-0.144	0.000	0.000	0.000	0.000
35	A	55	ALA	0	0.019	0.011	11.282	-0.126	-0.126	0.000	0.000	0.000	0.000
36	A	56	ALA	0	-0.008	-0.007	9.714	-0.110	-0.110	0.000	0.000	0.000	0.000
37	A	57	LYS	1	0.902	0.972	8.125	0.699	0.699	0.000	0.000	0.000	0.000
38	A	58	TYR	0	-0.033	-0.031	6.972	-0.556	-0.556	0.000	0.000	0.000	0.000
39	A	59	GLN	0	-0.010	0.002	1.967	-11.828	-11.849	5.249	-2.685	-2.543	-0.042
40	A	60	MET	0	0.001	0.012	6.513	0.664	0.664	0.000	0.000	0.000	0.000
41	A	61	GLY	0	0.081	0.028	9.810	-0.125	-0.125	0.000	0.000	0.000	0.000
42	A	62	LEU	0	-0.008	-0.014	12.985	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	63	SER	0	0.008	-0.011	16.032	0.011	0.011	0.000	0.000	0.000	0.000
44	A	64	ASN	0	-0.006	-0.015	13.550	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	65	MET	0	-0.003	0.002	13.112	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	66	LEU	0	-0.011	-0.002	16.119	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	67	GLU	-1	-0.759	-0.842	18.749	0.131	0.131	0.000	0.000	0.000	0.000
48	A	68	ALA	0	-0.001	0.002	17.051	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	69	ASN	0	-0.100	-0.045	16.883	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	70	PRO	0	0.078	0.031	20.909	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	71	GLY	0	0.015	0.011	24.594	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	72	VAL	0	-0.061	-0.016	20.183	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	73	ASP	-1	-0.870	-0.937	23.472	-0.120	-0.120	0.000	0.000	0.000	0.000
54	A	74	THR	0	0.000	-0.024	21.168	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	75	TYR	0	-0.031	-0.006	21.794	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	76	LEU	0	-0.034	-0.018	23.148	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	77	PRO	0	-0.013	0.013	19.367	0.015	0.015	0.000	0.000	0.000	0.000
58	A	78	LYS	1	0.985	0.997	22.540	0.106	0.106	0.000	0.000	0.000	0.000
59	A	79	GLY	0	0.072	0.046	24.226	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	80	GLY	0	0.012	0.006	24.352	0.018	0.018	0.000	0.000	0.000	0.000
61	A	81	SER	0	-0.105	-0.052	23.241	0.011	0.011	0.000	0.000	0.000	0.000
62	A	82	VAL	0	-0.030	-0.027	20.742	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	83	LEU	0	-0.017	-0.007	15.416	0.014	0.014	0.000	0.000	0.000	0.000
64	A	84	ASN	0	-0.005	-0.021	16.752	-0.055	-0.055	0.000	0.000	0.000	0.000
65	A	85	ILE	0	-0.003	-0.005	10.047	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	86	PRO	0	0.014	0.008	12.615	0.003	0.003	0.000	0.000	0.000	0.000
67	A	87	GLN	0	0.027	-0.001	6.545	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	88	GLN	0	-0.065	-0.014	9.739	0.240	0.240	0.000	0.000	0.000	0.000
69	A	89	LEU	0	-0.034	-0.026	9.537	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	90	ILE	0	0.024	0.013	13.564	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	91	LEU	0	-0.029	-0.012	11.682	0.064	0.064	0.000	0.000	0.000	0.000
72	A	92	PRO	0	0.044	0.007	14.778	-0.096	-0.096	0.000	0.000	0.000	0.000
73	A	93	ASP	-1	-0.890	-0.919	17.822	0.303	0.303	0.000	0.000	0.000	0.000
74	A	94	THR	0	-0.027	-0.014	18.336	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	95	VAL	0	-0.003	-0.005	19.875	0.012	0.012	0.000	0.000	0.000	0.000
76	A	96	HIS	0	-0.010	-0.010	16.153	0.057	0.057	0.000	0.000	0.000	0.000
77	A	97	GLU	-1	-0.863	-0.930	17.106	0.371	0.371	0.000	0.000	0.000	0.000
78	A	98	GLY	0	-0.051	-0.018	16.393	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	99	ILE	0	0.010	-0.011	13.713	0.107	0.107	0.000	0.000	0.000	0.000
80	A	100	ILE	0	0.016	0.014	14.576	-0.104	-0.104	0.000	0.000	0.000	0.000
81	A	101	ILE	0	-0.011	-0.012	14.634	0.118	0.118	0.000	0.000	0.000	0.000
82	A	102	ASN	0	0.032	0.003	16.077	-0.103	-0.103	0.000	0.000	0.000	0.000
83	A	103	SER	0	0.033	0.008	17.267	0.017	0.017	0.000	0.000	0.000	0.000
84	A	104	ALA	0	0.011	0.022	19.538	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	105	GLU	-1	-0.730	-0.810	15.364	0.526	0.526	0.000	0.000	0.000	0.000
86	A	106	MET	0	-0.063	-0.005	15.354	0.023	0.023	0.000	0.000	0.000	0.000
87	A	107	ARG	1	0.869	0.933	11.177	-0.580	-0.580	0.000	0.000	0.000	0.000
88	A	108	LEU	0	-0.010	0.002	10.768	-0.110	-0.110	0.000	0.000	0.000	0.000
89	A	109	TYR	0	-0.043	-0.048	10.171	0.361	0.361	0.000	0.000	0.000	0.000
90	A	110	TYR	0	-0.041	-0.050	9.646	-0.367	-0.367	0.000	0.000	0.000	0.000
91	A	111	TYR	0	0.061	0.035	10.038	0.386	0.386	0.000	0.000	0.000	0.000
92	A	112	PRO	0	-0.016	-0.006	9.756	-0.212	-0.212	0.000	0.000	0.000	0.000
93	A	113	LYS	1	0.877	0.909	13.018	-0.458	-0.458	0.000	0.000	0.000	0.000
94	A	114	GLY	0	-0.010	0.011	14.153	-0.044	-0.044	0.000	0.000	0.000	0.000
95	A	115	THR	0	-0.021	0.002	9.302	0.058	0.058	0.000	0.000	0.000	0.000
96	A	116	ASN	0	0.032	0.019	11.916	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	117	THR	0	-0.042	-0.032	7.547	0.062	0.062	0.000	0.000	0.000	0.000
98	A	118	VAL	0	0.016	0.007	8.720	-0.133	-0.133	0.000	0.000	0.000	0.000
99	A	119	ILE	0	-0.031	-0.012	4.111	0.141	0.354	-0.001	-0.030	-0.183	0.000
100	A	120	VAL	0	-0.002	0.002	5.472	-1.289	-1.289	0.000	0.000	0.000	0.000
101	A	121	LEU	0	-0.033	-0.016	5.490	0.468	0.468	0.000	0.000	0.000	0.000
102	A	122	PRO	0	0.015	0.031	7.515	-0.150	-0.150	0.000	0.000	0.000	0.000
103	A	123	ILE	0	-0.005	-0.025	10.534	-0.084	-0.084	0.000	0.000	0.000	0.000
104	A	124	GLY	0	0.004	0.020	13.723	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	125	ILE	0	-0.036	-0.011	17.087	0.029	0.029	0.000	0.000	0.000	0.000
106	A	126	GLY	0	0.100	0.072	20.281	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	127	GLN	0	-0.160	-0.123	23.931	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	128	LEU	0	0.040	0.012	25.651	0.001	0.001	0.000	0.000	0.000	0.000
109	A	129	GLY	0	-0.028	-0.030	22.553	0.004	0.004	0.000	0.000	0.000	0.000
110	A	130	LYN	0	-0.051	-0.015	22.839	0.015	0.015	0.000	0.000	0.000	0.000
111	A	131	ASP	-1	-0.798	-0.861	25.220	0.068	0.068	0.000	0.000	0.000	0.000
112	A	132	THR	0	-0.136	-0.083	27.491	0.003	0.003	0.000	0.000	0.000	0.000
113	A	133	PRO	0	-0.041	0.004	23.617	0.003	0.003	0.000	0.000	0.000	0.000
114	A	134	ILE	0	0.042	0.028	23.664	0.019	0.019	0.000	0.000	0.000	0.000
115	A	135	ASN	0	0.045	0.002	24.297	0.035	0.035	0.000	0.000	0.000	0.000
116	A	136	TRP	0	-0.054	-0.023	24.545	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	137	THR	0	-0.004	0.002	23.525	0.034	0.034	0.000	0.000	0.000	0.000
118	A	138	THR	0	-0.040	-0.026	22.977	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	139	LYS	1	0.887	0.930	22.162	-0.160	-0.160	0.000	0.000	0.000	0.000
120	A	140	VAL	0	0.007	0.012	18.360	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	141	GLU	-1	-0.883	-0.941	21.779	0.149	0.149	0.000	0.000	0.000	0.000
122	A	142	ARG	1	0.924	0.964	23.689	-0.112	-0.112	0.000	0.000	0.000	0.000
123	A	143	LYS	1	0.851	0.914	17.287	-0.272	-0.272	0.000	0.000	0.000	0.000
124	A	144	LYS	1	0.815	0.903	21.069	-0.042	-0.042	0.000	0.000	0.000	0.000
125	A	145	ALA	0	0.057	0.042	20.038	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	146	GLY	0	0.018	-0.003	20.803	0.001	0.001	0.000	0.000	0.000	0.000
127	A	147	PRO	0	-0.068	-0.026	21.067	0.009	0.009	0.000	0.000	0.000	0.000
128	A	148	THR	0	0.043	0.027	24.022	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	149	TRP	0	0.001	-0.008	25.977	0.007	0.007	0.000	0.000	0.000	0.000
130	A	150	THR	0	-0.011	-0.006	27.743	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	151	PRO	0	0.025	0.031	30.835	0.007	0.007	0.000	0.000	0.000	0.000
132	A	152	THR	0	0.025	0.010	31.518	0.001	0.001	0.000	0.000	0.000	0.000
133	A	153	ALA	0	0.061	0.017	33.939	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	154	LYS	1	0.897	0.952	35.729	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	155	MET	0	0.030	0.022	29.308	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	156	HIS	0	-0.006	-0.010	34.928	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	157	ALA	0	-0.010	0.001	37.169	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	158	GLU	-1	-0.912	-0.953	35.506	0.002	0.002	0.000	0.000	0.000	0.000
139	A	159	TYR	0	-0.004	-0.021	31.049	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	160	ALA	0	0.014	0.014	37.671	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	161	ALA	0	-0.031	-0.014	40.959	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	162	ALA	0	-0.046	-0.018	38.784	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	163	GLY	0	0.005	0.019	40.878	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	164	ASN	0	-0.053	-0.025	35.935	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	165	PRO	0	0.001	-0.012	37.052	0.004	0.004	0.000	0.000	0.000	0.000
146	A	166	LEU	0	-0.019	-0.002	32.094	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	167	PRO	0	-0.009	-0.008	33.657	0.004	0.004	0.000	0.000	0.000	0.000
148	A	168	ALA	0	0.040	0.019	34.730	0.002	0.002	0.000	0.000	0.000	0.000
149	A	169	VAL	0	-0.021	-0.021	31.703	0.005	0.005	0.000	0.000	0.000	0.000
150	A	170	VAL	0	-0.001	0.010	28.316	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	171	PRO	0	0.042	0.008	28.974	0.006	0.006	0.000	0.000	0.000	0.000
152	A	172	ALA	0	0.009	0.023	24.969	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	173	GLY	0	0.015	-0.005	24.198	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	174	PRO	0	-0.003	-0.009	22.374	0.001	0.001	0.000	0.000	0.000	0.000
155	A	175	ASP	-1	-0.878	-0.935	23.172	-0.109	-0.109	0.000	0.000	0.000	0.000
156	A	176	ASN	0	-0.051	-0.037	23.529	0.017	0.017	0.000	0.000	0.000	0.000
157	A	177	PRO	0	0.033	0.019	22.484	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	178	MET	0	-0.055	-0.023	21.093	0.005	0.005	0.000	0.000	0.000	0.000
159	A	179	GLY	0	0.014	0.020	18.312	0.006	0.006	0.000	0.000	0.000	0.000
160	A	180	LEU	0	0.009	-0.010	17.244	0.022	0.022	0.000	0.000	0.000	0.000
161	A	181	TYR	0	0.000	-0.007	15.219	0.003	0.003	0.000	0.000	0.000	0.000
162	A	182	ALA	0	0.026	0.019	18.020	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	183	LEU	0	0.002	0.008	15.569	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	184	TYR	0	-0.018	-0.018	19.659	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	185	ILE	0	0.047	0.016	20.335	0.015	0.015	0.000	0.000	0.000	0.000
166	A	186	GLY	0	0.081	0.065	23.610	0.002	0.002	0.000	0.000	0.000	0.000
167	A	187	ARG	1	0.914	0.939	27.019	-0.134	-0.134	0.000	0.000	0.000	0.000
168	A	188	LEU	0	-0.023	-0.020	28.820	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	189	TYR	0	0.002	0.023	23.903	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	190	ALA	0	-0.028	-0.030	21.557	0.003	0.003	0.000	0.000	0.000	0.000
171	A	191	ILE	0	0.055	0.050	15.233	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	192	HIS	0	-0.046	-0.053	17.446	0.011	0.011	0.000	0.000	0.000	0.000
173	A	193	GLY	0	0.079	0.044	15.433	0.008	0.008	0.000	0.000	0.000	0.000
174	A	194	THR	0	-0.012	-0.008	15.788	0.037	0.037	0.000	0.000	0.000	0.000
175	A	195	ASN	0	0.026	0.015	17.567	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	196	ALA	0	-0.019	0.007	19.553	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	197	ASN	0	-0.019	-0.020	17.880	-0.055	-0.055	0.000	0.000	0.000	0.000
178	A	198	PHE	0	0.023	0.006	17.228	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	199	GLY	0	0.019	0.004	17.655	0.018	0.018	0.000	0.000	0.000	0.000
180	A	200	ILE	0	-0.033	-0.003	11.561	0.043	0.043	0.000	0.000	0.000	0.000
181	A	201	GLY	0	0.034	-0.001	15.030	-0.038	-0.038	0.000	0.000	0.000	0.000
182	A	202	LEU	0	-0.036	-0.001	15.955	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	203	ARG	0	0.095	0.052	19.625	0.027	0.027	0.000	0.000	0.000	0.000
184	A	204	VAL	0	-0.035	-0.028	21.410	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	205	SER	0	0.031	0.020	23.925	0.012	0.012	0.000	0.000	0.000	0.000
186	A	206	HIS	0	0.020	-0.011	25.424	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	207	GLY	0	-0.003	0.007	22.878	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	208	CYM	-1	-0.873	-0.909	22.156	0.166	0.166	0.000	0.000	0.000	0.000
189	A	209	VAL	0	0.042	0.019	16.003	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	210	ARG	1	0.831	0.912	16.603	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	211	LEU	0	0.042	0.004	10.091	0.032	0.032	0.000	0.000	0.000	0.000
192	A	212	ARG	1	0.846	0.889	9.627	0.456	0.456	0.000	0.000	0.000	0.000
193	A	213	ASN	0	0.010	-0.003	11.140	0.092	0.092	0.000	0.000	0.000	0.000
194	A	214	ASP	-1	-0.881	-0.945	7.695	-0.982	-0.982	0.000	0.000	0.000	0.000
195	A	215	ASP	-1	-0.815	-0.904	6.125	-0.946	-0.946	0.000	0.000	0.000	0.000
196	A	216	ILE	0	-0.037	-0.020	8.355	0.321	0.321	0.000	0.000	0.000	0.000
197	A	217	LYS	1	0.837	0.906	11.114	0.299	0.299	0.000	0.000	0.000	0.000
198	A	218	PHE	0	0.068	0.039	7.367	0.174	0.174	0.000	0.000	0.000	0.000
199	A	219	LEU	0	0.036	0.016	9.776	0.165	0.165	0.000	0.000	0.000	0.000
200	A	220	PHE	0	-0.014	-0.018	11.845	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	221	GLU	-1	-0.896	-0.929	12.285	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	222	ASN	0	-0.038	-0.014	10.331	0.053	0.053	0.000	0.000	0.000	0.000
203	A	223	VAL	0	0.013	0.039	12.920	0.064	0.064	0.000	0.000	0.000	0.000
204	A	224	PRO	0	-0.034	0.006	15.237	-0.088	-0.088	0.000	0.000	0.000	0.000
205	A	225	VAL	0	0.014	0.000	18.875	0.015	0.015	0.000	0.000	0.000	0.000
206	A	226	GLY	0	-0.019	-0.010	21.786	0.000	0.000	0.000	0.000	0.000	0.000
207	A	227	THR	0	-0.058	-0.027	16.417	0.015	0.015	0.000	0.000	0.000	0.000
208	A	228	ARG	1	0.931	0.961	19.901	-0.382	-0.382	0.000	0.000	0.000	0.000
209	A	229	VAL	0	0.028	0.010	18.350	0.055	0.055	0.000	0.000	0.000	0.000
210	A	230	GLN	0	0.013	0.025	19.092	-0.034	-0.034	0.000	0.000	0.000	0.000
211	A	231	PHE	0	-0.008	0.001	19.361	0.052	0.052	0.000	0.000	0.000	0.000
212	A	232	ILE	0	-0.017	-0.017	18.636	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	233	ASP	-1	-0.865	-0.949	21.413	0.189	0.189	0.000	0.000	0.000	0.000
214	A	234	GLU	-1	-0.957	-0.978	20.995	0.200	0.200	0.000	0.000	0.000	0.000
215	A	235	PRO	0	0.037	0.020	20.775	0.031	0.031	0.000	0.000	0.000	0.000
216	A	236	VAL	0	-0.018	-0.010	21.884	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	237	LYS	1	0.780	0.888	15.469	-0.485	-0.485	0.000	0.000	0.000	0.000
218	A	238	ALA	0	0.019	-0.015	21.479	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	239	THR	0	-0.060	-0.051	19.690	0.017	0.017	0.000	0.000	0.000	0.000
220	A	240	THR	0	0.032	0.016	22.833	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	241	GLU	-1	-0.743	-0.846	19.239	0.282	0.282	0.000	0.000	0.000	0.000
222	A	242	PRO	0	0.013	0.008	21.771	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	243	ASP	-1	-0.868	-0.898	23.840	0.082	0.082	0.000	0.000	0.000	0.000
224	A	244	GLY	0	-0.005	0.003	25.599	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	245	SER	0	-0.111	-0.075	23.569	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	246	ARG	1	0.822	0.877	24.913	-0.080	-0.080	0.000	0.000	0.000	0.000
227	A	247	TYR	0	0.011	0.007	20.951	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	248	ILE	0	0.021	0.011	22.904	0.017	0.017	0.000	0.000	0.000	0.000
229	A	249	GLU	-1	-0.710	-0.843	16.064	0.423	0.423	0.000	0.000	0.000	0.000
230	A	250	VAL	0	0.011	0.008	20.573	0.015	0.015	0.000	0.000	0.000	0.000
231	A	251	HIS	1	0.772	0.867	16.239	-0.269	-0.269	0.000	0.000	0.000	0.000
232	A	252	ASN	0	0.004	-0.019	21.464	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	253	PRO	0	0.021	0.011	23.033	0.019	0.019	0.000	0.000	0.000	0.000
234	A	254	LEU	0	0.031	0.039	22.580	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	255	SER	0	-0.038	-0.021	24.703	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	256	THR	0	-0.068	-0.046	25.519	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	257	THR	0	0.024	0.019	26.776	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	258	GLU	-1	-0.877	-0.959	27.786	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	259	ALA	0	0.010	0.004	28.791	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	260	GLN	0	-0.059	-0.039	29.910	0.006	0.006	0.000	0.000	0.000	0.000
241	A	261	PHE	0	-0.062	-0.027	21.609	0.002	0.002	0.000	0.000	0.000	0.000
242	A	262	GLN	0	-0.058	-0.036	26.027	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	263	GLY	0	0.020	0.034	29.684	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	264	GLY	0	-0.066	-0.024	32.602	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	265	GLU	-1	-0.913	-0.955	33.870	0.018	0.018	0.000	0.000	0.000	0.000
246	A	266	ILE	0	0.023	0.002	33.520	0.000	0.000	0.000	0.000	0.000	0.000
247	A	267	VAL	0	0.042	0.020	28.697	0.001	0.001	0.000	0.000	0.000	0.000
248	A	268	PRO	0	-0.021	-0.010	30.793	0.005	0.005	0.000	0.000	0.000	0.000
249	A	269	ILE	0	0.021	0.020	26.444	0.007	0.007	0.000	0.000	0.000	0.000
250	A	270	THR	0	-0.011	0.001	30.178	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	271	LEU	0	0.008	0.004	28.425	0.012	0.012	0.000	0.000	0.000	0.000
252	A	272	THR	0	0.066	0.036	27.040	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	273	GLN	0	0.016	-0.014	30.055	0.001	0.001	0.000	0.000	0.000	0.000
254	A	274	PRO	0	0.031	0.008	26.693	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	275	VAL	0	0.034	0.033	24.954	0.004	0.004	0.000	0.000	0.000	0.000
256	A	276	GLN	0	-0.021	-0.017	27.416	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	277	ALA	0	-0.008	0.011	29.133	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	278	VAL	0	-0.058	-0.014	25.436	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	279	THR	0	0.067	0.002	27.690	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	280	SER	0	-0.035	-0.012	30.003	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	281	GLN	0	-0.043	-0.010	30.769	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	282	SER	0	0.005	-0.007	33.680	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	283	ASP	-1	-0.849	-0.887	31.624	0.072	0.072	0.000	0.000	0.000	0.000
264	A	284	VAL	0	-0.051	-0.014	29.954	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	285	ASP	-1	-0.784	-0.894	31.416	0.028	0.028	0.000	0.000	0.000	0.000
266	A	286	GLN	0	-0.007	-0.038	31.632	0.005	0.005	0.000	0.000	0.000	0.000
267	A	287	ASN	0	-0.053	-0.025	33.166	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	288	VAL	0	-0.012	0.005	27.197	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	289	VAL	0	-0.017	-0.009	28.488	0.006	0.006	0.000	0.000	0.000	0.000
270	A	290	GLU	-1	-0.930	-0.962	29.363	0.059	0.059	0.000	0.000	0.000	0.000
271	A	291	GLN	0	0.020	0.005	29.114	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	292	ALA	0	-0.023	0.006	25.162	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	293	ILE	0	0.000	-0.008	26.035	0.007	0.007	0.000	0.000	0.000	0.000
274	A	294	GLN	0	-0.035	-0.023	28.305	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	295	ASN	0	-0.070	-0.048	25.621	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	296	ARG	1	0.771	0.902	23.829	-0.064	-0.064	0.000	0.000	0.000	0.000
277	A	297	SER	0	0.036	0.007	21.155	0.006	0.006	0.000	0.000	0.000	0.000
278	A	298	GLY	0	-0.002	-0.012	18.140	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	299	MET	0	-0.064	-0.025	16.152	0.038	0.038	0.000	0.000	0.000	0.000
280	A	300	PRO	0	-0.039	-0.016	16.024	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	301	VAL	0	-0.001	0.014	18.996	-0.033	-0.033	0.000	0.000	0.000	0.000
282	A	302	ARG	1	0.908	0.951	22.409	-0.043	-0.043	0.000	0.000	0.000	0.000
283	A	303	LEU	0	-0.007	-0.018	24.340	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	304	ASN	0	-0.014	0.003	27.610	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:ASN)