FMO DATABASE

FMODB ID: LZZ69

Calculation Name: 4WU0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WU0

Chain ID: A

ChEMBL ID:

UniProt ID: Q97M41

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	360
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6534962.914744
FMO2-HF: Nuclear repulsion	6390889.085368
FMO2-HF: Total energy	-144073.829376
FMO2-MP2: Total energy	-144500.383795

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:2:GLN)

Summations of interaction energy for fragment #1(A:2:GLN)

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.
-10.302	-3.608	1.526	-2.804	-5.416	-0.003

Interaction energy analysis for fragmet #1(A:2:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.012

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	4	TYR	0	0.115	0.037	2.643	-6.774	-1.846	0.982	-1.955	-3.956	-0.013
4	A	5	SER	0	-0.012	-0.024	4.283	1.228	1.401	0.000	-0.014	-0.158	0.000
5	A	6	LYS	1	0.947	0.976	6.373	-2.162	-2.162	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.010	0.027	2.846	-2.412	-0.819	0.544	-0.835	-1.302	0.010
7	A	8	MET	0	0.032	0.024	6.113	0.064	0.064	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.012	0.005	8.575	0.110	0.110	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.822	-0.906	9.078	1.891	1.891	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.024	-0.019	8.820	-0.055	-0.055	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.021	-0.014	11.356	-0.099	-0.099	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.042	-0.018	14.253	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.015	-0.006	13.373	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.829	0.922	12.165	-0.118	-0.118	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.059	-0.019	16.625	-0.063	-0.063	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.001	0.008	16.526	-0.052	-0.052	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.004	-0.003	19.635	0.033	0.033	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.020	-0.017	19.014	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.004	-0.014	23.464	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.775	-0.850	27.044	-0.085	-0.085	0.000	0.000	0.000	0.000
21	A	22	HIS	1	0.855	0.925	27.480	0.124	0.124	0.000	0.000	0.000	0.000
22	A	23	TRP	0	0.027	0.005	29.060	0.003	0.003	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.020	-0.012	27.417	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.075	0.032	24.805	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.861	-0.949	22.073	-0.226	-0.226	0.000	0.000	0.000	0.000
26	A	27	TYR	0	-0.094	-0.066	21.340	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.068	0.027	21.650	0.019	0.019	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.014	0.016	19.271	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.003	-0.015	16.249	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.031	-0.019	17.039	0.023	0.023	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.868	-0.942	18.747	-0.095	-0.095	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.016	-0.014	15.206	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.018	-0.017	14.340	0.036	0.036	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.012	0.002	15.407	0.103	0.103	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.876	0.957	14.306	0.159	0.159	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.002	0.003	10.845	0.063	0.063	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.083	-0.020	13.089	0.181	0.181	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.851	-0.912	16.171	0.131	0.131	0.000	0.000	0.000	0.000
39	A	40	TRP	0	-0.044	-0.040	7.500	0.329	0.329	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.082	-0.062	10.818	0.139	0.139	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.935	0.967	13.380	-0.482	-0.482	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.866	-0.929	14.727	0.999	0.999	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.928	0.958	16.696	-0.413	-0.413	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.957	0.996	12.510	-1.413	-1.413	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.067	-0.066	11.069	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.002	0.011	17.037	-0.076	-0.076	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.828	-0.936	20.511	0.347	0.347	0.000	0.000	0.000	0.000
48	A	49	PHE	0	-0.014	-0.005	18.455	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.001	0.002	18.698	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.008	-0.002	21.858	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.975	0.996	21.830	-0.270	-0.270	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.064	-0.033	22.151	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	54	MET	0	-0.014	-0.019	24.882	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.841	-0.914	27.327	0.125	0.125	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.079	-0.017	28.718	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.033	-0.019	26.806	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.015	0.005	30.666	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.039	0.025	33.321	0.024	0.024	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.905	-0.964	36.607	0.092	0.092	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.893	-0.932	38.026	0.032	0.032	0.000	0.000	0.000	0.000
61	A	62	GLY	0	-0.002	-0.014	36.980	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.074	-0.045	37.431	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.017	-0.011	33.170	0.007	0.007	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.032	-0.022	34.313	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.004	-0.009	33.956	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.054	-0.033	34.871	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.987	0.988	36.444	0.053	0.053	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.030	0.033	39.700	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.910	-0.974	40.685	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-1.014	-1.002	38.714	-0.079	-0.079	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.025	-0.009	39.982	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	73	ASN	0	0.036	0.017	34.234	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.055	0.024	32.970	0.006	0.006	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.872	-0.948	30.571	-0.198	-0.198	0.000	0.000	0.000	0.000
75	A	76	HIS	0	-0.050	-0.027	30.437	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.024	0.019	32.208	0.015	0.015	0.000	0.000	0.000	0.000
77	A	78	ASN	0	0.046	0.031	24.333	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.017	-0.016	26.239	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.038	0.012	27.716	0.021	0.021	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.811	0.910	25.117	0.230	0.230	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.057	0.035	21.632	0.021	0.021	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.027	-0.006	25.048	0.031	0.031	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.007	0.004	28.039	0.019	0.019	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.012	-0.005	22.327	0.016	0.016	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.026	0.011	24.622	0.028	0.028	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.010	0.004	26.963	0.020	0.020	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.829	0.909	27.605	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.887	-0.934	24.039	0.252	0.252	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.069	-0.052	26.937	0.015	0.015	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.010	0.011	29.371	0.004	0.004	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.891	0.943	31.709	-0.160	-0.160	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.831	-0.934	33.788	0.045	0.045	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.831	0.926	32.073	-0.106	-0.106	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.028	0.004	28.734	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.952	0.994	33.223	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.940	0.962	35.653	-0.059	-0.059	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.045	0.035	33.892	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.060	-0.033	31.242	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.022	-0.002	35.069	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.026	-0.017	37.947	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.010	0.005	32.441	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.834	0.908	36.673	0.041	0.041	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.913	0.973	38.225	0.029	0.029	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.003	0.004	36.888	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.017	-0.026	35.946	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.904	-0.942	40.341	-0.044	-0.044	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.045	-0.030	43.850	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	HIS	0	-0.025	-0.006	38.129	0.005	0.005	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.012	0.012	42.379	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.819	0.885	41.662	0.086	0.086	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.009	0.002	42.281	0.005	0.005	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.935	0.967	45.034	0.117	0.117	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.929	-0.965	44.273	-0.131	-0.131	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.024	-0.027	43.996	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.017	0.024	38.294	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.016	-0.008	36.502	0.005	0.005	0.000	0.000	0.000	0.000
117	A	118	TRP	0	0.022	0.018	38.832	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	119	HIS	0	0.058	0.038	32.239	0.008	0.008	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.899	0.936	34.015	0.161	0.161	0.000	0.000	0.000	0.000
120	A	121	ASN	0	0.066	0.036	38.983	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.083	-0.036	38.683	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	TYR	0	-0.069	-0.038	36.658	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.048	0.030	41.596	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	HIS	0	0.038	0.000	44.331	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.006	0.009	39.534	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.012	0.014	36.203	0.003	0.003	0.000	0.000	0.000	0.000
127	A	128	TRP	0	-0.007	-0.022	32.858	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.025	0.005	30.143	0.005	0.005	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.838	-0.943	28.607	-0.303	-0.303	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.029	0.003	29.364	0.004	0.004	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.030	-0.005	30.987	0.015	0.015	0.000	0.000	0.000	0.000
132	A	133	TYR	0	-0.011	-0.009	21.855	0.015	0.015	0.000	0.000	0.000	0.000
133	A	134	MET	0	-0.044	-0.013	26.145	0.019	0.019	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.035	0.020	29.442	0.020	0.020	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.029	0.019	32.726	0.012	0.012	0.000	0.000	0.000	0.000
136	A	137	THR	0	0.026	-0.001	26.570	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	PHE	0	-0.018	-0.007	29.498	0.011	0.011	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.068	-0.069	30.339	0.014	0.014	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.046	0.014	30.920	0.013	0.013	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.938	0.958	24.535	0.164	0.164	0.000	0.000	0.000	0.000
141	A	142	TYR	0	0.039	0.023	30.423	0.020	0.020	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.004	-0.005	33.330	0.013	0.013	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.898	0.964	30.621	0.040	0.040	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.900	-0.943	31.675	0.034	0.034	0.000	0.000	0.000	0.000
145	A	146	PHE	0	-0.070	-0.042	33.261	0.012	0.012	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.041	-0.001	37.262	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.906	-0.955	39.125	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.910	-0.976	38.078	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.874	0.942	40.253	0.055	0.055	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.752	-0.844	39.646	-0.057	-0.057	0.000	0.000	0.000	0.000
151	A	152	PHE	0	0.009	-0.012	33.767	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.862	-0.930	38.186	-0.091	-0.091	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.804	-0.871	40.290	-0.106	-0.106	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.031	0.015	33.960	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.063	-0.069	35.279	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	157	HIS	0	0.007	0.014	37.008	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	158	GLN	0	0.019	0.009	36.729	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.018	-0.009	30.146	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.005	-0.002	35.386	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.019	0.002	38.136	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.009	-0.014	34.322	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.947	-0.978	34.917	-0.227	-0.227	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.948	0.969	36.606	0.142	0.142	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.087	-0.052	39.981	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.004	-0.002	35.057	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.853	0.958	35.617	0.213	0.213	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.722	-0.854	36.217	-0.251	-0.251	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.074	-0.059	37.249	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.920	0.986	37.413	0.282	0.282	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.067	-0.055	33.596	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.039	-0.016	33.336	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.010	0.001	29.161	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.002	-0.014	31.616	0.024	0.024	0.000	0.000	0.000	0.000
174	A	175	TYR	0	-0.006	-0.002	32.158	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	176	HIS	0	0.024	0.048	31.211	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.005	-0.004	33.069	0.006	0.006	0.000	0.000	0.000	0.000
177	A	178	TYR	0	0.019	0.016	36.312	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.733	-0.862	39.833	-0.136	-0.136	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.832	-0.918	42.989	-0.120	-0.120	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.142	-0.077	45.463	0.007	0.007	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.854	0.917	46.336	0.142	0.142	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.044	-0.022	47.130	0.003	0.003	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.863	-0.935	42.681	-0.148	-0.148	0.000	0.000	0.000	0.000
184	A	185	PRO	0	-0.025	-0.012	44.662	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	TRP	0	-0.027	0.000	39.881	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.056	-0.028	41.583	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	188	ASN	0	0.019	0.010	43.044	0.013	0.013	0.000	0.000	0.000	0.000
188	A	189	SER	0	0.033	0.007	44.823	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.946	-0.964	47.235	-0.152	-0.152	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.006	-0.015	43.016	0.006	0.006	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.041	0.018	43.960	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.070	-0.021	38.495	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	194	SER	0	0.007	0.012	36.360	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	PRO	0	-0.019	-0.009	37.569	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	196	HIS	0	-0.011	-0.005	32.951	0.003	0.003	0.000	0.000	0.000	0.000
196	A	197	PHE	0	0.010	0.007	30.711	0.005	0.005	0.000	0.000	0.000	0.000
197	A	198	TRP	0	-0.025	-0.010	26.366	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.062	0.015	24.637	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.845	0.896	22.463	0.455	0.455	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.004	0.018	24.411	0.012	0.012	0.000	0.000	0.000	0.000
201	A	202	MET	0	0.044	0.027	26.427	0.029	0.029	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.020	0.006	22.871	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	TRP	0	0.029	-0.002	22.895	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	205	TYR	0	0.011	0.010	25.391	0.020	0.020	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.014	-0.005	22.978	0.021	0.021	0.000	0.000	0.000	0.000
206	A	207	MET	0	-0.027	0.007	19.356	0.024	0.024	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.031	-0.005	23.446	0.032	0.032	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.001	0.004	26.845	0.030	0.030	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.003	0.005	22.970	0.028	0.028	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.803	-0.909	22.593	-0.295	-0.295	0.000	0.000	0.000	0.000
211	A	212	THR	0	-0.001	-0.008	25.316	0.041	0.041	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.046	-0.025	27.785	0.025	0.025	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.928	-0.940	23.012	-0.160	-0.160	0.000	0.000	0.000	0.000
214	A	215	VAL	0	-0.078	-0.041	27.134	0.026	0.026	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.006	0.015	29.905	0.015	0.015	0.000	0.000	0.000	0.000
216	A	217	PRO	0	0.025	0.021	32.475	0.002	0.002	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.959	0.956	29.210	0.065	0.065	0.000	0.000	0.000	0.000
218	A	219	ASN	0	-0.025	-0.006	34.324	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	220	HIS	0	0.013	0.008	36.323	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.946	0.974	37.893	0.082	0.082	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.814	-0.884	37.780	-0.124	-0.124	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.944	0.978	29.424	0.124	0.124	0.000	0.000	0.000	0.000
223	A	224	ASN	0	0.012	-0.009	33.343	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	225	ALA	0	-0.001	0.012	34.360	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.049	0.019	31.706	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	227	ILE	0	0.022	0.020	29.050	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.943	0.981	30.178	0.168	0.168	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.015	0.019	31.532	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.041	0.023	24.691	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	231	ASN	0	-0.041	-0.050	27.628	-0.046	-0.046	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.032	-0.020	28.727	-0.024	-0.024	0.000	0.000	0.000	0.000
232	A	233	CYS	0	-0.001	0.007	28.057	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.023	0.017	23.759	-0.031	-0.031	0.000	0.000	0.000	0.000
234	A	235	THR	0	-0.037	-0.024	25.991	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.037	-0.012	28.342	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	237	LEU	0	0.035	0.002	24.206	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.023	-0.008	21.618	-0.042	-0.042	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.883	0.948	25.151	0.333	0.333	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.012	0.000	26.444	0.014	0.014	0.000	0.000	0.000	0.000
240	A	241	GLN	0	-0.084	-0.016	19.119	0.041	0.041	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.788	-0.880	21.158	-0.795	-0.795	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.012	-0.014	21.320	-0.091	-0.091	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.012	-0.005	20.857	-0.040	-0.040	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.007	-0.017	17.172	-0.095	-0.095	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.816	0.922	16.315	0.760	0.760	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.001	0.007	15.220	-0.022	-0.022	0.000	0.000	0.000	0.000
247	A	248	TRP	0	0.011	-0.019	18.370	0.071	0.071	0.000	0.000	0.000	0.000
248	A	249	TYR	0	-0.011	-0.001	21.178	-0.041	-0.041	0.000	0.000	0.000	0.000
249	A	250	GLN	0	0.014	-0.009	23.902	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.018	-0.008	25.447	0.034	0.034	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.010	-0.009	24.936	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.871	-0.941	27.746	-0.397	-0.397	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.880	-0.945	29.935	-0.317	-0.317	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.004	0.000	27.507	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.947	-0.967	28.012	-0.414	-0.414	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.859	0.963	30.556	0.335	0.335	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.966	0.953	30.369	0.357	0.357	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.020	0.009	29.690	0.023	0.023	0.000	0.000	0.000	0.000
259	A	260	ASN	0	-0.009	-0.025	27.104	-0.029	-0.029	0.000	0.000	0.000	0.000
260	A	261	TYR	0	-0.020	-0.019	21.892	-0.021	-0.021	0.000	0.000	0.000	0.000
261	A	262	LEU	0	0.023	0.026	18.671	0.032	0.032	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.709	-0.827	19.955	-0.730	-0.730	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.041	0.021	15.552	-0.032	-0.032	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.081	-0.050	16.782	-0.041	-0.041	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.036	0.004	18.733	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.004	0.000	17.254	0.007	0.007	0.000	0.000	0.000	0.000
267	A	268	SER	0	0.005	-0.009	14.373	-0.135	-0.135	0.000	0.000	0.000	0.000
268	A	269	MET	0	-0.072	-0.007	15.896	0.024	0.024	0.000	0.000	0.000	0.000
269	A	270	ILE	0	0.000	0.013	18.875	0.051	0.051	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.028	0.010	13.584	0.032	0.032	0.000	0.000	0.000	0.000
271	A	272	TYR	0	-0.054	-0.055	15.992	0.034	0.034	0.000	0.000	0.000	0.000
272	A	273	ALA	0	0.005	0.006	16.904	0.072	0.072	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.028	-0.011	17.899	0.063	0.063	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.002	-0.007	12.628	0.051	0.051	0.000	0.000	0.000	0.000
275	A	276	LYS	1	0.810	0.906	16.635	0.373	0.373	0.000	0.000	0.000	0.000
276	A	277	GLY	0	0.002	-0.014	18.865	0.070	0.070	0.000	0.000	0.000	0.000
277	A	278	VAL	0	-0.044	-0.019	18.471	0.048	0.048	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.783	0.871	16.648	0.325	0.325	0.000	0.000	0.000	0.000
279	A	280	LEU	0	-0.067	-0.041	19.475	0.057	0.057	0.000	0.000	0.000	0.000
280	A	281	GLY	0	-0.001	0.013	22.767	0.030	0.030	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.065	-0.035	24.442	0.021	0.021	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.017	0.013	21.735	0.000	0.000	0.000	0.000	0.000	0.000
283	A	284	PRO	0	0.036	0.022	23.825	0.013	0.013	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.872	-0.956	21.262	-0.270	-0.270	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.046	-0.022	20.627	-0.036	-0.036	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.037	0.015	20.474	-0.034	-0.034	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.952	0.981	16.242	0.240	0.240	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.828	-0.908	14.851	-0.916	-0.916	0.000	0.000	0.000	0.000
289	A	290	THR	0	0.035	0.026	15.615	-0.109	-0.109	0.000	0.000	0.000	0.000
290	A	291	ALA	0	0.012	0.009	15.670	-0.108	-0.108	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.831	0.892	10.868	0.679	0.679	0.000	0.000	0.000	0.000
292	A	293	GLU	-1	-0.956	-0.978	11.525	-1.462	-1.462	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.055	0.028	13.701	-0.191	-0.191	0.000	0.000	0.000	0.000
294	A	295	TYR	0	-0.028	-0.032	6.798	-0.487	-0.487	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.932	0.950	8.127	1.843	1.843	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.061	0.042	10.275	-0.300	-0.300	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.031	-0.015	11.125	0.080	0.080	0.000	0.000	0.000	0.000
298	A	299	ILE	0	-0.063	-0.028	5.432	0.047	0.047	0.000	0.000	0.000	0.000
299	A	300	ASN	0	-0.026	-0.021	8.598	-0.373	-0.373	0.000	0.000	0.000	0.000
300	A	301	GLU	-1	-0.911	-0.945	10.563	-1.244	-1.244	0.000	0.000	0.000	0.000
301	A	302	PHE	0	-0.040	-0.021	11.867	0.252	0.252	0.000	0.000	0.000	0.000
302	A	303	ILE	0	-0.038	0.000	6.306	0.283	0.283	0.000	0.000	0.000	0.000
303	A	304	LEU	0	-0.029	-0.012	9.122	-0.092	-0.092	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.899	-0.942	5.908	-0.109	-0.109	0.000	0.000	0.000	0.000
305	A	306	THR	0	-0.065	-0.052	7.821	0.053	0.053	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.940	0.949	9.768	0.389	0.389	0.000	0.000	0.000	0.000
307	A	308	ASP	-1	-0.849	-0.912	11.439	0.783	0.783	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.005	0.016	7.539	0.366	0.366	0.000	0.000	0.000	0.000
309	A	310	LEU	0	-0.074	-0.018	6.269	1.145	1.145	0.000	0.000	0.000	0.000
310	A	311	ILE	0	0.000	-0.009	5.479	-0.688	-0.688	0.000	0.000	0.000	0.000
311	A	312	ASN	0	-0.012	-0.008	8.551	0.401	0.401	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.022	0.020	10.890	-0.370	-0.370	0.000	0.000	0.000	0.000
313	A	314	ASN	0	-0.050	-0.046	12.856	0.478	0.478	0.000	0.000	0.000	0.000
314	A	315	LYS	1	0.976	0.974	15.525	0.785	0.785	0.000	0.000	0.000	0.000
315	A	316	ILE	0	0.026	0.030	16.217	-0.023	-0.023	0.000	0.000	0.000	0.000
316	A	317	CYS	0	-0.017	0.042	19.953	0.072	0.072	0.000	0.000	0.000	0.000
317	A	318	TYR	0	0.026	0.009	23.658	0.011	0.011	0.000	0.000	0.000	0.000
318	A	319	VAL	0	-0.050	-0.037	24.882	0.019	0.019	0.000	0.000	0.000	0.000
319	A	320	ALA	0	0.074	0.026	27.844	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	321	GLY	0	-0.067	-0.039	30.255	0.005	0.005	0.000	0.000	0.000	0.000
321	A	322	LEU	0	0.036	0.036	33.325	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	323	GLY	0	0.074	0.037	36.925	0.011	0.011	0.000	0.000	0.000	0.000
323	A	324	GLY	0	-0.006	-0.008	39.137	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	325	LYS	1	0.932	0.959	38.427	0.134	0.134	0.000	0.000	0.000	0.000
325	A	326	ASP	-1	-0.897	-0.957	38.029	-0.155	-0.155	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.854	0.940	40.635	0.125	0.125	0.000	0.000	0.000	0.000
327	A	328	ARG	1	0.887	0.966	33.798	0.205	0.205	0.000	0.000	0.000	0.000
328	A	329	ASP	-1	-0.747	-0.869	38.660	-0.217	-0.217	0.000	0.000	0.000	0.000
329	A	330	GLY	0	0.028	0.010	35.818	0.001	0.001	0.000	0.000	0.000	0.000
330	A	331	SER	0	-0.013	-0.027	36.344	-0.017	-0.017	0.000	0.000	0.000	0.000
331	A	332	PHE	0	0.024	-0.001	31.051	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	333	ALA	0	-0.014	-0.016	33.333	-0.016	-0.016	0.000	0.000	0.000	0.000
333	A	334	TYR	0	-0.026	-0.024	32.875	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	335	TYR	0	-0.023	-0.046	30.099	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	336	ILE	0	-0.057	-0.024	28.654	-0.029	-0.029	0.000	0.000	0.000	0.000
336	A	337	SER	0	-0.104	-0.046	29.889	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	338	GLU	-1	-0.809	-0.876	28.976	-0.256	-0.256	0.000	0.000	0.000	0.000
338	A	339	PRO	0	-0.030	-0.012	26.518	-0.029	-0.029	0.000	0.000	0.000	0.000
339	A	340	ILE	0	-0.010	0.016	21.229	-0.033	-0.033	0.000	0.000	0.000	0.000
340	A	341	VAL	0	-0.023	-0.024	21.112	0.021	0.021	0.000	0.000	0.000	0.000
341	A	342	SER	0	-0.016	-0.016	16.276	-0.060	-0.060	0.000	0.000	0.000	0.000
342	A	343	ASN	0	-0.028	-0.026	14.398	-0.043	-0.043	0.000	0.000	0.000	0.000
343	A	344	GLU	-1	-0.723	-0.852	16.765	-0.242	-0.242	0.000	0.000	0.000	0.000
344	A	345	PRO	0	0.042	0.010	18.143	-0.093	-0.093	0.000	0.000	0.000	0.000
345	A	346	LYS	1	0.817	0.900	18.768	0.279	0.279	0.000	0.000	0.000	0.000
346	A	347	GLY	0	-0.014	-0.012	17.178	-0.034	-0.034	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.017	-0.011	13.347	-0.126	-0.126	0.000	0.000	0.000	0.000
348	A	349	GLY	0	0.034	0.025	13.818	-0.066	-0.066	0.000	0.000	0.000	0.000
349	A	350	PRO	0	0.018	0.001	15.163	-0.042	-0.042	0.000	0.000	0.000	0.000
350	A	351	PHE	0	0.050	0.035	7.143	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	352	LEU	0	-0.041	-0.006	10.171	-0.255	-0.255	0.000	0.000	0.000	0.000
352	A	353	LEU	0	0.010	0.006	11.575	-0.022	-0.022	0.000	0.000	0.000	0.000
353	A	354	ALA	0	0.009	0.001	12.361	0.039	0.039	0.000	0.000	0.000	0.000
354	A	355	SER	0	-0.016	-0.011	7.663	-0.377	-0.377	0.000	0.000	0.000	0.000
355	A	356	TYR	0	-0.040	-0.015	9.364	0.015	0.015	0.000	0.000	0.000	0.000
356	A	357	GLU	-1	-0.782	-0.867	11.533	-0.267	-0.267	0.000	0.000	0.000	0.000
357	A	358	TYR	0	-0.020	-0.003	5.512	0.173	0.173	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.845	-0.922	6.078	-1.481	-1.481	0.000	0.000	0.000	0.000
359	A	360	THR	0	-0.080	-0.031	8.383	0.397	0.397	0.000	0.000	0.000	0.000
360	A	361	LEU	0	-0.065	-0.020	10.391	0.131	0.131	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLN)