FMO DATABASE

FMODB ID: LZKR9

Calculation Name: 3BRS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BRS

Chain ID: A

ChEMBL ID:

UniProt ID: A9KIC5

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:

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	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3831579.395847
FMO2-HF: Nuclear repulsion	3722730.030136
FMO2-HF: Total energy	-108849.365711
FMO2-MP2: Total energy	-109162.8178

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:5:GLN)

Summations of interaction energy for fragment #1(A:5: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.
-38.999	-31.513	10.288	-8.18	-9.594	-0.071

Interaction energy analysis for fragmet #1(A:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.022

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	7	TYR	0	-0.047	-0.048	3.321	-0.132	2.347	0.041	-1.283	-1.237	0.003
4	A	8	MET	0	-0.036	-0.015	5.917	-0.442	-0.442	0.000	0.000	0.000	0.000
5	A	9	ILE	0	0.011	0.012	8.813	0.407	0.407	0.000	0.000	0.000	0.000
6	A	10	CYS	0	-0.037	-0.003	12.090	-0.200	-0.200	0.000	0.000	0.000	0.000
7	A	11	ILE	0	0.007	-0.005	14.584	0.062	0.062	0.000	0.000	0.000	0.000
8	A	12	PRO	0	0.034	0.005	17.659	-0.058	-0.058	0.000	0.000	0.000	0.000
9	A	13	LYS	1	0.829	0.921	20.761	-0.065	-0.065	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.005	0.005	23.799	0.004	0.004	0.000	0.000	0.000	0.000
11	A	15	LEU	0	-0.038	-0.031	18.465	0.006	0.006	0.000	0.000	0.000	0.000
12	A	16	ASP	-1	-0.767	-0.840	22.486	0.159	0.159	0.000	0.000	0.000	0.000
13	A	17	ASP	-1	-0.925	-0.942	22.902	0.220	0.220	0.000	0.000	0.000	0.000
14	A	18	SER	0	-0.029	-0.033	24.761	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	19	SER	0	-0.045	-0.020	26.693	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.727	-0.861	25.869	0.041	0.041	0.000	0.000	0.000	0.000
17	A	21	PHE	0	-0.051	-0.027	24.042	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	22	TRP	0	0.016	-0.034	21.314	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	23	SER	0	0.047	0.027	21.037	0.032	0.032	0.000	0.000	0.000	0.000
20	A	24	VAL	0	0.058	0.032	20.276	0.010	0.010	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.066	-0.028	17.995	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	26	VAL	0	-0.029	-0.019	15.832	0.004	0.004	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.898	-0.947	15.576	0.090	0.090	0.000	0.000	0.000	0.000
24	A	28	GLY	0	-0.012	-0.005	15.352	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.031	-0.023	13.363	-0.081	-0.081	0.000	0.000	0.000	0.000
26	A	30	GLN	0	0.004	-0.009	11.291	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	31	MET	0	-0.037	-0.009	10.587	-0.075	-0.075	0.000	0.000	0.000	0.000
28	A	32	ALA	0	0.011	0.003	11.394	-0.193	-0.193	0.000	0.000	0.000	0.000
29	A	33	ALA	0	-0.029	-0.023	7.554	-0.300	-0.300	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.929	0.968	6.654	0.297	0.297	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.958	-0.974	7.374	-1.699	-1.699	0.000	0.000	0.000	0.000
32	A	36	TYR	0	-0.110	-0.078	7.391	-0.205	-0.205	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.940	-0.953	1.933	-27.974	-27.504	9.147	-4.698	-4.919	-0.054
34	A	38	ILE	0	-0.050	-0.023	2.725	-5.199	-1.939	1.046	-1.887	-2.419	-0.020
35	A	39	LYS	1	0.857	0.935	2.977	-2.598	-1.352	0.055	-0.302	-0.999	0.000
36	A	40	LEU	0	0.003	-0.009	4.676	-1.981	-1.950	-0.001	-0.010	-0.020	0.000
37	A	41	GLU	-1	-0.819	-0.861	8.193	1.894	1.894	0.000	0.000	0.000	0.000
38	A	42	PHE	0	0.024	-0.007	11.318	-0.243	-0.243	0.000	0.000	0.000	0.000
39	A	43	MET	0	-0.032	-0.009	14.934	0.062	0.062	0.000	0.000	0.000	0.000
40	A	44	ALA	0	0.016	0.003	17.965	-0.050	-0.050	0.000	0.000	0.000	0.000
41	A	45	PRO	0	0.016	0.007	21.465	0.018	0.018	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.933	-0.964	25.074	0.237	0.237	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.829	0.906	27.448	-0.177	-0.177	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.792	-0.861	27.619	0.102	0.102	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.841	-0.950	29.030	0.120	0.120	0.000	0.000	0.000	0.000
46	A	50	ASP	-1	-0.847	-0.897	28.851	0.160	0.160	0.000	0.000	0.000	0.000
47	A	51	TYR	0	0.031	-0.023	27.828	0.015	0.015	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.060	-0.008	27.939	0.002	0.002	0.000	0.000	0.000	0.000
49	A	53	VAL	0	0.107	0.054	25.435	0.010	0.010	0.000	0.000	0.000	0.000
50	A	54	GLN	0	-0.015	-0.024	23.058	0.005	0.005	0.000	0.000	0.000	0.000
51	A	55	ASN	0	-0.020	-0.031	23.231	0.014	0.014	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.915	-0.952	24.154	0.218	0.218	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.017	0.010	20.388	0.028	0.028	0.000	0.000	0.000	0.000
54	A	58	ILE	0	-0.012	-0.004	19.484	0.037	0.037	0.000	0.000	0.000	0.000
55	A	59	GLU	-1	-0.866	-0.926	19.685	0.183	0.183	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.868	-0.933	18.642	0.551	0.551	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.012	-0.004	15.689	0.050	0.050	0.000	0.000	0.000	0.000
58	A	62	ILE	0	0.012	-0.003	15.357	0.013	0.013	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.785	0.883	16.782	-0.230	-0.230	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.790	0.881	13.016	-0.858	-0.858	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.813	0.916	12.476	-0.257	-0.257	0.000	0.000	0.000	0.000
62	A	66	PRO	0	0.009	0.025	9.623	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.822	-0.922	6.759	-1.645	-1.645	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.066	-0.043	9.934	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	69	ILE	0	0.035	0.020	11.771	0.155	0.155	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.027	-0.013	11.607	-0.081	-0.081	0.000	0.000	0.000	0.000
67	A	71	LEU	0	0.007	0.004	15.801	0.056	0.056	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.023	0.023	19.399	-0.039	-0.039	0.000	0.000	0.000	0.000
69	A	73	ALA	0	-0.031	-0.015	22.428	0.019	0.019	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.048	0.037	25.265	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.791	-0.879	27.830	0.052	0.052	0.000	0.000	0.000	0.000
72	A	76	TYR	0	-0.013	-0.017	29.392	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.859	-0.911	31.131	0.021	0.021	0.000	0.000	0.000	0.000
74	A	78	LYS	1	0.890	0.931	31.154	-0.056	-0.056	0.000	0.000	0.000	0.000
75	A	79	THR	0	0.055	0.048	24.628	0.004	0.004	0.000	0.000	0.000	0.000
76	A	80	TYR	0	0.023	-0.005	25.970	0.003	0.003	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.901	-0.956	27.192	0.067	0.067	0.000	0.000	0.000	0.000
78	A	82	ALA	0	0.011	0.033	24.248	0.003	0.003	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.033	0.000	22.345	0.000	0.000	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.742	0.849	22.750	-0.092	-0.092	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.824	-0.906	22.829	0.056	0.056	0.000	0.000	0.000	0.000
82	A	86	ILE	0	-0.038	-0.009	17.416	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	87	LYS	1	0.824	0.901	18.765	0.010	0.010	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.863	-0.915	19.795	-0.053	-0.053	0.000	0.000	0.000	0.000
85	A	89	ALA	0	-0.026	-0.001	18.216	0.003	0.003	0.000	0.000	0.000	0.000
86	A	90	GLY	0	-0.026	-0.012	16.389	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	91	ILE	0	-0.046	-0.005	13.485	-0.067	-0.067	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.810	0.902	13.552	0.223	0.223	0.000	0.000	0.000	0.000
89	A	93	LEU	0	0.011	0.001	15.301	0.052	0.052	0.000	0.000	0.000	0.000
90	A	94	ILE	0	0.005	0.010	14.388	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.009	0.004	17.528	0.046	0.046	0.000	0.000	0.000	0.000
92	A	96	ILE	0	0.010	-0.003	17.277	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.802	-0.907	20.878	0.059	0.059	0.000	0.000	0.000	0.000
94	A	98	SER	0	-0.088	-0.064	24.166	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.050	0.017	24.701	0.007	0.007	0.000	0.000	0.000	0.000
96	A	100	MET	0	-0.051	-0.025	23.758	0.013	0.013	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.856	0.917	28.575	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	102	GLN	0	-0.045	-0.026	28.894	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.837	-0.906	27.331	-0.068	-0.068	0.000	0.000	0.000	0.000
100	A	104	ILE	0	-0.040	-0.041	23.684	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	105	ALA	0	0.002	0.024	21.514	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	106	ASP	-1	-0.831	-0.912	17.813	-0.189	-0.189	0.000	0.000	0.000	0.000
103	A	107	ILE	0	-0.040	-0.031	17.555	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	108	THR	0	-0.018	0.003	20.422	0.030	0.030	0.000	0.000	0.000	0.000
105	A	109	VAL	0	-0.020	-0.005	18.971	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	110	ALA	0	0.050	0.025	22.044	0.027	0.027	0.000	0.000	0.000	0.000
107	A	111	THR	0	0.025	0.026	24.936	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.820	-0.906	28.105	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	113	ASN	0	0.031	0.003	28.870	0.012	0.012	0.000	0.000	0.000	0.000
110	A	114	ILE	0	0.056	0.050	32.656	0.005	0.005	0.000	0.000	0.000	0.000
111	A	115	GLN	0	-0.008	-0.017	34.740	0.004	0.004	0.000	0.000	0.000	0.000
112	A	116	ALA	0	-0.035	-0.013	33.443	0.001	0.001	0.000	0.000	0.000	0.000
113	A	117	GLY	0	0.053	0.021	35.591	0.003	0.003	0.000	0.000	0.000	0.000
114	A	118	ILE	0	-0.018	-0.006	38.390	0.001	0.001	0.000	0.000	0.000	0.000
115	A	119	ARG	1	0.892	0.939	35.931	0.049	0.049	0.000	0.000	0.000	0.000
116	A	120	ILE	0	0.064	0.039	38.744	0.000	0.000	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.005	0.020	41.391	0.002	0.002	0.000	0.000	0.000	0.000
118	A	122	ALA	0	0.027	0.011	43.945	0.001	0.001	0.000	0.000	0.000	0.000
119	A	123	VAL	0	-0.028	-0.014	43.292	0.000	0.000	0.000	0.000	0.000	0.000
120	A	124	THR	0	0.017	-0.016	44.632	0.002	0.002	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.837	0.911	47.186	0.017	0.017	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.028	-0.016	49.106	0.001	0.001	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.025	0.001	47.511	0.000	0.000	0.000	0.000	0.000	0.000
124	A	128	VAL	0	0.019	0.019	51.086	0.001	0.001	0.000	0.000	0.000	0.000
125	A	129	ARG	1	0.846	0.929	53.481	0.017	0.017	0.000	0.000	0.000	0.000
126	A	130	LYS	1	0.866	0.923	55.676	0.006	0.006	0.000	0.000	0.000	0.000
127	A	131	SER	0	-0.001	-0.006	57.273	0.000	0.000	0.000	0.000	0.000	0.000
128	A	132	GLY	0	-0.008	0.012	55.482	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.774	0.874	53.479	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	134	ILE	0	0.022	0.002	47.119	0.000	0.000	0.000	0.000	0.000	0.000
131	A	135	GLY	0	0.038	0.022	47.832	0.001	0.001	0.000	0.000	0.000	0.000
132	A	136	VAL	0	-0.025	-0.025	41.780	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	137	ILE	0	0.022	0.023	39.539	0.003	0.003	0.000	0.000	0.000	0.000
134	A	138	SER	0	0.055	0.015	38.066	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	139	PHE	0	0.030	0.000	30.996	0.003	0.003	0.000	0.000	0.000	0.000
136	A	140	VAL	0	0.050	0.033	31.461	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.845	0.948	34.068	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	142	ASN	0	-0.017	-0.029	33.940	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	143	SER	0	0.035	0.028	29.934	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	144	LYS	1	0.870	0.902	29.946	0.006	0.006	0.000	0.000	0.000	0.000
141	A	145	THR	0	-0.002	0.017	28.188	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	146	ALA	0	-0.022	0.006	31.271	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	147	MET	0	-0.041	-0.019	34.577	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.764	-0.872	32.425	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	149	ARG	1	0.814	0.891	29.676	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.785	-0.868	36.615	0.018	0.018	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.972	-0.989	38.819	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	152	GLY	0	0.033	0.001	38.890	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.015	-0.004	39.952	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	154	LYS	1	0.866	0.924	42.152	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	155	ILE	0	0.012	0.009	41.117	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	156	GLY	0	-0.024	-0.012	43.480	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	157	LEU	0	-0.041	-0.010	44.665	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	158	SER	0	-0.035	-0.018	47.501	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	159	ASP	-1	-0.830	-0.898	49.397	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.808	-0.903	51.681	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	161	SER	0	-0.068	-0.036	48.465	0.003	0.003	0.000	0.000	0.000	0.000
158	A	162	ASN	0	-0.038	-0.030	49.927	0.002	0.002	0.000	0.000	0.000	0.000
159	A	163	LYS	1	0.823	0.907	52.101	0.007	0.007	0.000	0.000	0.000	0.000
160	A	164	ILE	0	-0.041	-0.017	45.957	0.001	0.001	0.000	0.000	0.000	0.000
161	A	165	GLU	-1	-0.826	-0.883	49.972	0.011	0.011	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.032	-0.025	48.860	0.002	0.002	0.000	0.000	0.000	0.000
163	A	167	ILE	0	-0.047	-0.023	42.508	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	168	TYR	0	0.024	0.025	41.736	0.003	0.003	0.000	0.000	0.000	0.000
165	A	169	TYR	0	-0.013	-0.034	38.954	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	170	CYS	0	-0.040	-0.002	37.166	0.005	0.005	0.000	0.000	0.000	0.000
167	A	171	ASP	-1	-0.856	-0.940	35.109	0.078	0.078	0.000	0.000	0.000	0.000
168	A	172	SER	0	0.003	-0.053	31.315	0.003	0.003	0.000	0.000	0.000	0.000
169	A	173	ASN	0	0.026	0.034	33.379	0.002	0.002	0.000	0.000	0.000	0.000
170	A	174	TYR	0	0.019	-0.025	31.302	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	175	ASP	-1	-0.877	-0.931	37.266	0.075	0.075	0.000	0.000	0.000	0.000
172	A	176	LYS	1	0.864	0.941	38.743	-0.076	-0.076	0.000	0.000	0.000	0.000
173	A	177	ALA	0	-0.022	-0.010	38.743	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	178	TYR	0	-0.112	-0.051	40.799	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.859	-0.938	43.473	0.054	0.054	0.000	0.000	0.000	0.000
176	A	180	GLY	0	-0.032	-0.024	44.294	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	181	THR	0	-0.021	-0.022	43.922	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	182	VAL	0	0.032	0.007	46.519	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	183	GLU	-1	-0.862	-0.900	48.868	0.032	0.032	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.008	-0.019	46.665	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	185	LEU	0	0.007	-0.013	48.843	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	186	THR	0	-0.080	-0.039	52.206	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	187	LYS	1	0.726	0.867	51.489	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	188	TYR	0	0.006	-0.003	51.423	0.000	0.000	0.000	0.000	0.000	0.000
185	A	189	PRO	0	0.014	0.010	54.701	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	190	ASP	-1	-0.861	-0.920	56.909	0.009	0.009	0.000	0.000	0.000	0.000
187	A	191	ILE	0	-0.039	-0.018	50.136	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	192	SER	0	0.003	0.001	52.950	0.001	0.001	0.000	0.000	0.000	0.000
189	A	193	VAL	0	-0.041	-0.017	46.771	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	194	MET	0	0.018	0.032	45.021	0.001	0.001	0.000	0.000	0.000	0.000
191	A	195	VAL	0	0.014	-0.003	40.911	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	196	GLY	0	0.033	0.016	39.298	0.004	0.004	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.040	-0.030	36.378	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	198	ASN	0	0.052	0.027	31.409	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	199	GLN	0	0.181	0.113	30.330	0.007	0.007	0.000	0.000	0.000	0.000
196	A	200	TYR	0	-0.060	-0.036	28.997	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.039	-0.044	34.732	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	202	ALA	0	-0.021	-0.011	36.821	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	203	THR	0	0.025	0.000	35.779	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	204	GLY	0	0.019	0.008	38.406	0.000	0.000	0.000	0.000	0.000	0.000
201	A	205	ALA	0	0.023	0.000	40.691	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	206	ALA	0	0.009	-0.001	41.188	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	207	ARG	1	0.897	0.949	37.835	-0.068	-0.068	0.000	0.000	0.000	0.000
204	A	208	ALA	0	0.043	0.027	43.902	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	209	ILE	0	-0.004	-0.005	45.820	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	210	LYS	1	0.854	0.917	46.516	-0.027	-0.027	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.835	-0.895	46.769	0.040	0.040	0.000	0.000	0.000	0.000
208	A	212	MET	0	-0.073	-0.025	49.658	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	213	SER	0	-0.061	-0.014	51.739	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	214	LEU	0	-0.009	-0.019	51.400	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.757	-0.871	49.279	0.016	0.016	0.000	0.000	0.000	0.000
212	A	216	ALA	0	-0.069	-0.032	50.778	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	217	LYS	1	0.778	0.879	53.277	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	218	VAL	0	-0.017	0.005	49.254	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.864	0.932	48.105	0.007	0.007	0.000	0.000	0.000	0.000
216	A	220	LEU	0	0.007	0.017	41.974	0.002	0.002	0.000	0.000	0.000	0.000
217	A	221	VAL	0	-0.009	0.007	42.174	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	222	CYS	0	-0.014	-0.009	37.410	0.003	0.003	0.000	0.000	0.000	0.000
219	A	223	ILE	0	-0.021	-0.006	33.064	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	224	ASP	-1	-0.787	-0.902	32.986	0.035	0.035	0.000	0.000	0.000	0.000
221	A	225	SER	0	-0.037	-0.043	28.271	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	226	SER	0	-0.030	-0.062	26.999	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	227	MET	0	-0.021	-0.023	28.717	0.003	0.003	0.000	0.000	0.000	0.000
224	A	228	GLU	-1	-0.798	-0.897	28.398	0.007	0.007	0.000	0.000	0.000	0.000
225	A	229	GLN	0	-0.023	-0.045	30.350	0.003	0.003	0.000	0.000	0.000	0.000
226	A	230	ILE	0	-0.065	-0.036	33.332	0.000	0.000	0.000	0.000	0.000	0.000
227	A	231	GLN	0	-0.105	-0.072	32.714	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	232	TYR	0	-0.088	-0.029	27.043	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	233	LEU	0	0.022	0.012	32.629	0.002	0.002	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-1.016	-0.970	35.025	-0.026	-0.026	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.862	-0.913	36.024	0.031	0.031	0.000	0.000	0.000	0.000
232	A	236	GLY	0	-0.014	-0.021	38.804	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	237	ILE	0	-0.083	-0.054	42.398	0.004	0.004	0.000	0.000	0.000	0.000
234	A	238	PHE	0	0.042	0.037	38.006	0.000	0.000	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.890	-0.955	42.950	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	240	ALA	0	0.009	0.003	42.061	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	241	MET	0	0.035	0.032	36.185	0.004	0.004	0.000	0.000	0.000	0.000
238	A	242	VAL	0	-0.043	-0.014	33.740	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	243	VAL	0	0.016	0.028	30.685	0.007	0.007	0.000	0.000	0.000	0.000
240	A	244	GLN	0	0.008	0.010	27.519	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.879	0.926	25.038	0.104	0.104	0.000	0.000	0.000	0.000
242	A	246	PRO	0	0.065	0.041	22.812	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	247	PHE	0	0.058	0.048	17.289	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	248	ASN	0	-0.011	-0.017	18.886	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	249	ILE	0	-0.006	-0.003	19.417	-0.025	-0.025	0.000	0.000	0.000	0.000
246	A	250	GLY	0	0.028	0.025	17.081	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	251	TYR	0	-0.038	-0.032	14.551	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	252	LEU	0	-0.045	-0.039	14.686	-0.073	-0.073	0.000	0.000	0.000	0.000
249	A	253	GLY	0	0.022	0.010	15.935	-0.045	-0.045	0.000	0.000	0.000	0.000
250	A	254	VAL	0	0.017	0.004	9.548	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.782	-0.848	11.237	-0.653	-0.653	0.000	0.000	0.000	0.000
252	A	256	LYS	1	0.790	0.874	12.603	0.298	0.298	0.000	0.000	0.000	0.000
253	A	257	ALA	0	0.052	0.030	11.228	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	258	LEU	0	0.018	0.013	7.167	-0.073	-0.073	0.000	0.000	0.000	0.000
255	A	259	LYS	1	0.808	0.906	10.452	0.473	0.473	0.000	0.000	0.000	0.000
256	A	260	LEU	0	0.051	0.031	13.785	0.004	0.004	0.000	0.000	0.000	0.000
257	A	261	LEU	0	-0.004	0.008	7.634	0.048	0.048	0.000	0.000	0.000	0.000
258	A	262	LYS	1	0.846	0.910	9.931	0.795	0.795	0.000	0.000	0.000	0.000
259	A	263	LYS	1	0.853	0.935	12.176	0.559	0.559	0.000	0.000	0.000	0.000
260	A	264	GLU	-1	-0.829	-0.881	14.928	-0.535	-0.535	0.000	0.000	0.000	0.000
261	A	265	TYR	0	0.002	-0.014	17.013	0.009	0.009	0.000	0.000	0.000	0.000
262	A	266	VAL	0	0.009	-0.008	17.568	-0.031	-0.031	0.000	0.000	0.000	0.000
263	A	267	PRO	0	-0.020	-0.001	20.174	0.017	0.017	0.000	0.000	0.000	0.000
264	A	268	LYS	1	0.870	0.929	21.964	0.087	0.087	0.000	0.000	0.000	0.000
265	A	269	GLN	0	-0.020	-0.012	23.631	0.013	0.013	0.000	0.000	0.000	0.000
266	A	270	LEU	0	-0.028	-0.013	20.503	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	271	ASP	-1	-0.793	-0.897	24.543	-0.071	-0.071	0.000	0.000	0.000	0.000
268	A	272	SER	0	0.012	0.001	23.780	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	273	GLY	0	-0.010	-0.003	25.385	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	274	CYS	0	-0.096	-0.052	28.599	0.008	0.008	0.000	0.000	0.000	0.000
271	A	275	ALA	0	-0.006	0.004	31.253	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	276	LEU	0	-0.044	-0.034	34.076	0.006	0.006	0.000	0.000	0.000	0.000
273	A	277	ILE	0	0.018	0.023	35.685	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	278	THR	0	0.023	-0.002	39.461	0.004	0.004	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.925	0.971	43.075	0.004	0.004	0.000	0.000	0.000	0.000
276	A	280	ASP	-1	-0.968	-0.976	45.317	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN)