FMO DATABASE

FMODB ID: 986G2

Calculation Name: 5NLA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NLA

Chain ID: A

ChEMBL ID:

UniProt ID: Q92WA5

Base Structure: X-ray

Registration Date: 2023-09-24

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	274
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3793181.466001
FMO2-HF: Nuclear repulsion	3684916.099906
FMO2-HF: Total energy	-108265.366095
FMO2-MP2: Total energy	-108580.160671

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:47:SER)

Summations of interaction energy for fragment #1(A:47:SER)

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.
-3.139	-0.475	-0.024	-1.095	-1.543	-0.001

Interaction energy analysis for fragmet #1(A:47:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.000

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	49	PHE	0	0.056	0.030	3.853	-0.910	1.011	-0.026	-0.959	-0.936	-0.001
4	A	50	SER	0	-0.003	-0.007	7.119	-0.306	-0.306	0.000	0.000	0.000	0.000
5	A	51	THR	0	-0.060	-0.039	10.544	0.054	0.054	0.000	0.000	0.000	0.000
6	A	52	ARG	1	0.848	0.908	13.363	-0.507	-0.507	0.000	0.000	0.000	0.000
7	A	53	ASP	-1	-0.864	-0.947	17.425	0.212	0.212	0.000	0.000	0.000	0.000
8	A	54	LEU	0	0.026	0.012	20.284	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	55	PRO	0	-0.034	-0.011	20.080	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	56	PRO	0	-0.029	-0.012	22.390	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	57	GLN	0	0.079	0.058	25.411	0.002	0.002	0.000	0.000	0.000	0.000
12	A	58	GLU	-1	-0.798	-0.883	28.701	0.110	0.110	0.000	0.000	0.000	0.000
13	A	59	GLN	0	-0.025	-0.013	24.462	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	60	PHE	0	0.039	0.025	24.579	0.005	0.005	0.000	0.000	0.000	0.000
15	A	61	ARG	1	0.788	0.869	25.763	-0.117	-0.117	0.000	0.000	0.000	0.000
16	A	62	SER	0	-0.011	0.001	21.115	0.011	0.011	0.000	0.000	0.000	0.000
17	A	63	TRP	0	0.030	0.014	18.569	0.006	0.006	0.000	0.000	0.000	0.000
18	A	64	ARG	1	0.912	0.952	21.360	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	65	ALA	0	-0.021	-0.003	22.199	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	66	HIS	1	0.834	0.903	17.106	-0.237	-0.237	0.000	0.000	0.000	0.000
21	A	67	MET	0	0.098	0.051	18.018	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	68	ALA	0	0.023	0.027	20.330	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	69	PRO	0	-0.068	-0.036	18.759	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	70	LEU	0	-0.010	0.006	18.145	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	71	VAL	0	-0.021	-0.026	21.367	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	72	ASP	-1	-0.827	-0.894	24.309	0.035	0.035	0.000	0.000	0.000	0.000
27	A	73	VAL	0	-0.029	-0.038	24.806	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	74	ARG	1	0.785	0.855	27.924	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	75	LEU	0	0.068	0.039	29.675	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	76	PRO	0	-0.020	-0.009	31.176	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	77	ASP	-1	-0.828	-0.884	34.218	0.017	0.017	0.000	0.000	0.000	0.000
32	A	78	GLY	0	-0.005	-0.004	37.742	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	79	VAL	0	-0.046	-0.008	32.567	0.002	0.002	0.000	0.000	0.000	0.000
34	A	80	SER	0	0.015	0.015	35.642	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	81	GLU	-1	-0.878	-0.969	31.347	0.086	0.086	0.000	0.000	0.000	0.000
36	A	82	GLU	-1	-0.989	-0.992	31.774	0.084	0.084	0.000	0.000	0.000	0.000
37	A	83	ASP	-1	-0.864	-0.929	32.926	0.066	0.066	0.000	0.000	0.000	0.000
38	A	84	GLY	0	-0.040	-0.001	29.212	0.006	0.006	0.000	0.000	0.000	0.000
39	A	85	PHE	0	-0.070	-0.073	23.924	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	86	PRO	0	0.010	0.017	23.723	0.010	0.010	0.000	0.000	0.000	0.000
41	A	87	ALA	0	0.005	0.003	20.919	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	88	GLU	-1	-0.805	-0.870	14.096	0.365	0.365	0.000	0.000	0.000	0.000
43	A	89	LEU	0	-0.025	-0.008	13.843	-0.067	-0.067	0.000	0.000	0.000	0.000
44	A	90	THR	0	-0.016	-0.045	9.445	0.205	0.205	0.000	0.000	0.000	0.000
45	A	91	GLY	0	0.015	0.030	8.448	-0.107	-0.107	0.000	0.000	0.000	0.000
46	A	92	TRP	0	-0.032	-0.034	3.839	-0.100	0.213	0.004	-0.094	-0.222	0.000
47	A	93	HIS	0	-0.021	-0.009	4.259	-0.069	0.128	-0.001	-0.022	-0.173	0.000
48	A	94	LEU	0	-0.005	0.012	4.457	-1.372	-1.139	-0.001	-0.020	-0.212	0.000
49	A	95	GLY	0	0.006	-0.007	6.309	0.494	0.494	0.000	0.000	0.000	0.000
50	A	96	ASP	-1	-0.906	-0.976	8.228	-0.853	-0.853	0.000	0.000	0.000	0.000
51	A	97	LEU	0	-0.012	0.003	10.544	0.129	0.129	0.000	0.000	0.000	0.000
52	A	98	LEU	0	-0.046	-0.009	8.243	-0.270	-0.270	0.000	0.000	0.000	0.000
53	A	99	ILE	0	0.057	0.027	8.457	0.200	0.200	0.000	0.000	0.000	0.000
54	A	100	VAL	0	-0.054	-0.047	9.201	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	101	GLN	0	0.022	0.016	10.613	0.055	0.055	0.000	0.000	0.000	0.000
56	A	102	GLN	0	-0.030	-0.030	13.280	0.078	0.078	0.000	0.000	0.000	0.000
57	A	103	VAL	0	0.010	0.007	16.489	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	104	THR	0	0.002	-0.002	19.481	0.028	0.028	0.000	0.000	0.000	0.000
59	A	105	PRO	0	0.072	0.041	22.428	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	106	ALA	0	0.003	0.021	26.249	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	107	HIS	0	-0.048	-0.042	23.737	0.004	0.004	0.000	0.000	0.000	0.000
62	A	108	SER	0	-0.047	-0.018	29.112	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	109	TYR	0	0.013	-0.004	26.356	0.008	0.008	0.000	0.000	0.000	0.000
64	A	110	GLU	-1	-0.859	-0.929	28.206	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	111	ARG	1	0.757	0.878	22.842	0.115	0.115	0.000	0.000	0.000	0.000
66	A	112	SER	0	0.083	0.028	27.570	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	113	GLN	0	0.043	-0.002	30.097	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	114	THR	0	-0.023	-0.014	31.587	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	115	MET	0	0.020	0.051	25.212	0.002	0.002	0.000	0.000	0.000	0.000
70	A	116	LEU	0	0.054	0.035	26.483	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	117	ARG	1	0.903	0.950	28.652	0.023	0.023	0.000	0.000	0.000	0.000
72	A	118	SER	0	-0.043	-0.033	27.746	0.005	0.005	0.000	0.000	0.000	0.000
73	A	119	SER	0	0.004	0.026	22.750	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	120	PRO	0	-0.009	-0.002	20.356	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	121	ILE	0	-0.033	-0.017	18.403	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	122	ASP	-1	-0.785	-0.892	20.776	-0.196	-0.196	0.000	0.000	0.000	0.000
77	A	123	HIS	0	0.016	0.007	15.035	0.038	0.038	0.000	0.000	0.000	0.000
78	A	124	TRP	0	0.029	0.008	19.138	0.049	0.049	0.000	0.000	0.000	0.000
79	A	125	ASN	0	-0.030	-0.017	18.147	-0.066	-0.066	0.000	0.000	0.000	0.000
80	A	126	VAL	0	0.036	0.019	18.181	0.036	0.036	0.000	0.000	0.000	0.000
81	A	127	GLY	0	0.006	-0.006	17.834	-0.045	-0.045	0.000	0.000	0.000	0.000
82	A	128	LEU	0	-0.014	0.024	18.724	0.028	0.028	0.000	0.000	0.000	0.000
83	A	129	PHE	0	0.004	-0.008	19.766	0.002	0.002	0.000	0.000	0.000	0.000
84	A	130	ARG	1	0.828	0.892	16.608	0.256	0.256	0.000	0.000	0.000	0.000
85	A	131	SER	0	0.005	-0.011	22.125	0.009	0.009	0.000	0.000	0.000	0.000
86	A	132	GLY	0	0.097	0.050	24.449	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	133	ARG	1	0.766	0.862	27.192	0.072	0.072	0.000	0.000	0.000	0.000
88	A	134	SER	0	-0.024	0.004	26.532	0.007	0.007	0.000	0.000	0.000	0.000
89	A	135	TRP	0	-0.021	-0.021	28.620	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	136	THR	0	-0.032	-0.021	27.969	0.003	0.003	0.000	0.000	0.000	0.000
91	A	137	GLU	-1	-0.813	-0.859	30.703	-0.065	-0.065	0.000	0.000	0.000	0.000
92	A	138	ALA	0	0.025	-0.013	30.464	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	139	ASP	-1	-0.842	-0.916	32.594	-0.081	-0.081	0.000	0.000	0.000	0.000
94	A	140	ARG	1	0.933	0.961	35.498	0.048	0.048	0.000	0.000	0.000	0.000
95	A	141	ARG	0	0.029	0.029	35.429	0.000	0.000	0.000	0.000	0.000	0.000
96	A	142	VAL	0	-0.040	-0.034	34.448	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	143	THR	0	-0.013	-0.001	29.350	0.001	0.001	0.000	0.000	0.000	0.000
98	A	144	GLU	-1	-0.808	-0.897	31.168	-0.060	-0.060	0.000	0.000	0.000	0.000
99	A	145	THR	0	-0.028	-0.014	25.244	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	146	GLY	0	0.031	-0.002	27.860	0.010	0.010	0.000	0.000	0.000	0.000
101	A	147	PRO	0	-0.035	-0.015	25.695	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	148	GLY	0	-0.009	0.004	24.584	0.004	0.004	0.000	0.000	0.000	0.000
103	A	149	GLU	-1	-0.834	-0.904	25.380	-0.128	-0.128	0.000	0.000	0.000	0.000
104	A	150	PHE	0	0.016	-0.012	19.289	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	151	PHE	0	-0.016	0.004	20.416	0.018	0.018	0.000	0.000	0.000	0.000
106	A	152	PHE	0	0.009	-0.004	22.553	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	153	ARG	1	0.880	0.944	23.023	0.161	0.161	0.000	0.000	0.000	0.000
108	A	154	SER	0	0.034	0.011	22.657	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	155	LEU	0	-0.049	-0.019	18.883	0.024	0.024	0.000	0.000	0.000	0.000
110	A	156	GLY	0	0.047	0.020	23.144	0.019	0.019	0.000	0.000	0.000	0.000
111	A	157	TYR	0	-0.065	-0.044	26.099	0.022	0.022	0.000	0.000	0.000	0.000
112	A	158	PRO	0	-0.060	-0.026	27.731	0.000	0.000	0.000	0.000	0.000	0.000
113	A	159	TYR	0	0.009	-0.008	23.389	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	160	ARG	1	0.764	0.848	29.557	0.063	0.063	0.000	0.000	0.000	0.000
115	A	161	GLY	0	0.030	0.004	29.814	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	162	ARG	1	0.919	0.964	29.858	0.038	0.038	0.000	0.000	0.000	0.000
117	A	163	MET	0	-0.013	0.012	22.950	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	164	THR	0	-0.010	-0.009	28.353	0.011	0.011	0.000	0.000	0.000	0.000
119	A	165	ASP	-1	-0.914	-0.946	26.651	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	166	ALA	0	0.008	-0.007	23.541	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	167	ALA	0	0.019	0.019	20.094	0.020	0.020	0.000	0.000	0.000	0.000
122	A	168	SER	0	-0.037	-0.012	18.699	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	169	ILE	0	0.014	0.016	12.336	0.006	0.006	0.000	0.000	0.000	0.000
124	A	170	LEU	0	-0.027	-0.004	14.456	0.012	0.012	0.000	0.000	0.000	0.000
125	A	171	LEU	0	0.023	0.010	13.332	-0.110	-0.110	0.000	0.000	0.000	0.000
126	A	172	PHE	0	0.012	-0.004	13.293	0.099	0.099	0.000	0.000	0.000	0.000
127	A	173	MET	0	0.028	0.020	13.637	-0.087	-0.087	0.000	0.000	0.000	0.000
128	A	174	PRO	0	0.020	-0.003	13.990	0.090	0.090	0.000	0.000	0.000	0.000
129	A	175	TYR	0	-0.006	-0.007	17.056	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	176	GLU	-1	-0.761	-0.881	19.695	-0.252	-0.252	0.000	0.000	0.000	0.000
131	A	177	LEU	0	-0.043	-0.001	15.510	0.014	0.014	0.000	0.000	0.000	0.000
132	A	178	LEU	0	0.032	-0.006	18.987	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	179	ALA	0	-0.035	-0.002	21.988	0.027	0.027	0.000	0.000	0.000	0.000
134	A	180	ASP	-1	-0.848	-0.912	24.733	-0.277	-0.277	0.000	0.000	0.000	0.000
135	A	181	ASP	-1	-0.792	-0.879	26.186	-0.190	-0.190	0.000	0.000	0.000	0.000
136	A	182	ALA	0	0.001	0.004	26.901	0.007	0.007	0.000	0.000	0.000	0.000
137	A	183	GLY	0	-0.018	-0.005	27.931	0.010	0.010	0.000	0.000	0.000	0.000
138	A	184	LYS	1	0.813	0.881	29.507	0.203	0.203	0.000	0.000	0.000	0.000
139	A	185	LEU	0	-0.001	0.008	23.581	0.007	0.007	0.000	0.000	0.000	0.000
140	A	186	GLU	-1	-0.770	-0.870	27.876	-0.136	-0.136	0.000	0.000	0.000	0.000
141	A	187	GLY	0	-0.008	0.008	29.892	0.009	0.009	0.000	0.000	0.000	0.000
142	A	188	ALA	0	0.041	0.026	29.031	0.009	0.009	0.000	0.000	0.000	0.000
143	A	189	ASN	0	0.045	0.035	27.334	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	190	ASN	0	-0.039	-0.034	27.528	0.007	0.007	0.000	0.000	0.000	0.000
145	A	191	SER	0	-0.003	0.010	28.496	0.008	0.008	0.000	0.000	0.000	0.000
146	A	192	VAL	0	0.011	-0.004	27.645	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	193	LEU	0	-0.042	-0.016	23.328	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	194	SER	0	0.020	-0.014	26.491	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	195	GLY	0	0.043	0.037	28.814	0.006	0.006	0.000	0.000	0.000	0.000
150	A	196	ASN	0	0.032	0.002	28.540	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	197	LEU	0	-0.013	0.001	26.417	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	198	ALA	0	0.048	0.026	24.662	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	199	ASP	-1	-0.859	-0.939	23.796	-0.193	-0.193	0.000	0.000	0.000	0.000
154	A	200	LEU	0	-0.051	-0.011	23.320	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	201	LEU	0	0.030	0.014	18.466	-0.033	-0.033	0.000	0.000	0.000	0.000
156	A	202	ALA	0	0.008	-0.002	19.350	-0.042	-0.042	0.000	0.000	0.000	0.000
157	A	203	ASN	0	-0.043	-0.034	19.392	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	204	TYR	0	-0.012	0.004	14.792	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	205	ILE	0	0.007	-0.006	14.741	-0.072	-0.072	0.000	0.000	0.000	0.000
160	A	206	ASN	0	-0.046	-0.021	14.674	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	207	GLY	0	0.059	0.042	14.994	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	208	MET	0	-0.029	-0.006	10.384	-0.101	-0.101	0.000	0.000	0.000	0.000
163	A	209	GLU	-1	-0.800	-0.903	10.574	-0.410	-0.410	0.000	0.000	0.000	0.000
164	A	210	GLU	-1	-0.907	-0.951	11.238	-0.232	-0.232	0.000	0.000	0.000	0.000
165	A	211	ASN	0	-0.029	-0.008	10.327	0.103	0.103	0.000	0.000	0.000	0.000
166	A	212	LEU	0	-0.022	-0.007	6.599	-0.423	-0.423	0.000	0.000	0.000	0.000
167	A	213	GLY	0	-0.013	-0.009	5.055	0.547	0.547	0.000	0.000	0.000	0.000
168	A	214	ASN	0	-0.107	-0.067	5.867	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	215	ILE	0	-0.004	0.019	5.815	-0.201	-0.201	0.000	0.000	0.000	0.000
170	A	216	THR	0	0.007	0.003	6.061	0.383	0.383	0.000	0.000	0.000	0.000
171	A	217	VAL	0	0.021	-0.018	6.198	-0.224	-0.224	0.000	0.000	0.000	0.000
172	A	218	GLU	-1	-0.861	-0.918	8.340	-0.542	-0.542	0.000	0.000	0.000	0.000
173	A	219	GLU	-1	-0.765	-0.852	9.880	-0.740	-0.740	0.000	0.000	0.000	0.000
174	A	220	VAL	0	-0.028	0.001	6.787	0.070	0.070	0.000	0.000	0.000	0.000
175	A	221	PRO	0	-0.005	-0.001	10.026	0.155	0.155	0.000	0.000	0.000	0.000
176	A	222	ARG	1	0.744	0.832	13.230	0.865	0.865	0.000	0.000	0.000	0.000
177	A	223	ILE	0	0.010	0.010	10.153	0.089	0.089	0.000	0.000	0.000	0.000
178	A	224	VAL	0	0.011	0.006	11.010	0.097	0.097	0.000	0.000	0.000	0.000
179	A	225	ARG	1	0.918	0.968	13.616	0.528	0.528	0.000	0.000	0.000	0.000
180	A	226	THR	0	0.015	-0.002	16.697	0.046	0.046	0.000	0.000	0.000	0.000
181	A	227	ILE	0	0.037	0.018	12.904	0.062	0.062	0.000	0.000	0.000	0.000
182	A	228	ARG	1	0.781	0.884	17.003	0.447	0.447	0.000	0.000	0.000	0.000
183	A	229	ASP	-1	-0.824	-0.918	18.850	-0.351	-0.351	0.000	0.000	0.000	0.000
184	A	230	MET	0	-0.030	-0.014	20.199	0.034	0.034	0.000	0.000	0.000	0.000
185	A	231	VAL	0	0.016	0.011	18.660	0.038	0.038	0.000	0.000	0.000	0.000
186	A	232	VAL	0	-0.010	-0.009	21.730	0.032	0.032	0.000	0.000	0.000	0.000
187	A	233	ALA	0	-0.015	-0.002	24.533	0.026	0.026	0.000	0.000	0.000	0.000
188	A	234	CYS	0	-0.053	-0.031	24.039	0.021	0.021	0.000	0.000	0.000	0.000
189	A	235	VAL	0	-0.011	0.003	25.159	0.019	0.019	0.000	0.000	0.000	0.000
190	A	236	ALA	0	-0.059	-0.012	27.771	0.017	0.017	0.000	0.000	0.000	0.000
191	A	237	ALA	0	-0.005	0.000	30.608	0.006	0.006	0.000	0.000	0.000	0.000
192	A	238	VAL	0	-0.030	-0.031	32.507	0.005	0.005	0.000	0.000	0.000	0.000
193	A	239	ARG	1	0.873	0.931	34.005	0.120	0.120	0.000	0.000	0.000	0.000
194	A	240	PRO	0	0.016	0.029	34.556	0.006	0.006	0.000	0.000	0.000	0.000
195	A	241	ASP	-1	-0.854	-0.935	37.587	-0.078	-0.078	0.000	0.000	0.000	0.000
196	A	242	ALA	0	0.014	-0.006	39.299	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	243	GLY	0	-0.046	-0.031	41.187	0.002	0.002	0.000	0.000	0.000	0.000
198	A	244	GLY	0	-0.003	0.007	37.201	0.003	0.003	0.000	0.000	0.000	0.000
199	A	245	SER	0	-0.054	-0.014	36.273	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	246	GLN	0	-0.083	-0.045	37.643	0.006	0.006	0.000	0.000	0.000	0.000
201	A	247	ALA	0	0.031	0.019	34.394	0.002	0.002	0.000	0.000	0.000	0.000
202	A	248	LYS	1	0.873	0.940	34.617	0.059	0.059	0.000	0.000	0.000	0.000
203	A	249	MET	0	-0.023	0.007	29.582	0.004	0.004	0.000	0.000	0.000	0.000
204	A	250	GLY	0	0.001	-0.005	29.023	0.009	0.009	0.000	0.000	0.000	0.000
205	A	251	VAL	0	-0.062	-0.041	28.248	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	252	MET	0	-0.007	0.024	21.759	0.001	0.001	0.000	0.000	0.000	0.000
207	A	253	GLU	-1	-0.727	-0.845	25.174	-0.176	-0.176	0.000	0.000	0.000	0.000
208	A	254	ARG	1	0.844	0.924	26.606	0.079	0.079	0.000	0.000	0.000	0.000
209	A	255	ALA	0	-0.011	-0.001	27.256	0.000	0.000	0.000	0.000	0.000	0.000
210	A	256	HIS	1	0.839	0.888	21.505	0.203	0.203	0.000	0.000	0.000	0.000
211	A	257	ARG	1	0.898	0.942	26.073	0.129	0.129	0.000	0.000	0.000	0.000
212	A	258	TYR	0	-0.050	-0.048	28.496	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	259	ILE	0	-0.035	-0.039	26.767	0.002	0.002	0.000	0.000	0.000	0.000
214	A	260	HIS	0	-0.032	-0.028	25.281	0.009	0.009	0.000	0.000	0.000	0.000
215	A	261	LEU	0	0.012	0.006	28.059	0.001	0.001	0.000	0.000	0.000	0.000
216	A	262	ASN	0	-0.015	0.003	31.638	0.007	0.007	0.000	0.000	0.000	0.000
217	A	263	LEU	0	-0.016	0.010	27.429	0.009	0.009	0.000	0.000	0.000	0.000
218	A	264	ASN	0	0.017	-0.009	30.771	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	265	SER	0	0.001	-0.004	33.588	0.006	0.006	0.000	0.000	0.000	0.000
220	A	266	GLY	0	-0.008	-0.010	35.327	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	267	ASP	-1	-0.872	-0.909	36.436	-0.086	-0.086	0.000	0.000	0.000	0.000
222	A	268	LEU	0	-0.022	-0.001	30.431	0.005	0.005	0.000	0.000	0.000	0.000
223	A	269	THR	0	-0.015	-0.012	33.424	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	270	PRO	0	-0.002	-0.024	31.592	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	271	GLU	-1	-0.750	-0.856	33.448	-0.055	-0.055	0.000	0.000	0.000	0.000
226	A	272	THR	0	0.015	0.019	35.680	0.004	0.004	0.000	0.000	0.000	0.000
227	A	273	ILE	0	0.024	0.019	30.349	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	274	CYS	0	-0.093	-0.048	34.172	0.002	0.002	0.000	0.000	0.000	0.000
229	A	275	ARG	1	0.851	0.909	35.519	0.068	0.068	0.000	0.000	0.000	0.000
230	A	276	GLU	-1	-0.740	-0.830	36.743	-0.073	-0.073	0.000	0.000	0.000	0.000
231	A	277	LEU	0	-0.046	-0.011	30.953	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	278	GLY	0	0.001	0.023	35.280	0.002	0.002	0.000	0.000	0.000	0.000
233	A	279	ILE	0	-0.071	-0.031	32.747	0.005	0.005	0.000	0.000	0.000	0.000
234	A	280	SER	0	0.038	0.008	35.186	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	281	ARG	1	0.908	0.909	32.650	0.044	0.044	0.000	0.000	0.000	0.000
236	A	282	THR	0	0.019	0.005	32.282	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	283	ARG	1	0.853	0.927	29.831	0.033	0.033	0.000	0.000	0.000	0.000
238	A	284	LEU	0	0.039	0.011	28.746	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	285	TYR	0	-0.101	-0.074	26.515	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	286	GLN	0	0.021	0.002	26.252	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	287	LEU	0	-0.019	-0.004	24.642	0.001	0.001	0.000	0.000	0.000	0.000
242	A	288	PHE	0	0.061	0.016	22.805	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	289	GLU	-1	-0.827	-0.856	22.295	-0.027	-0.027	0.000	0.000	0.000	0.000
244	A	290	PRO	0	-0.063	-0.033	18.218	0.005	0.005	0.000	0.000	0.000	0.000
245	A	291	SER	0	-0.051	-0.031	17.426	-0.025	-0.025	0.000	0.000	0.000	0.000
246	A	292	GLY	0	0.037	0.026	19.232	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	293	GLY	0	0.030	0.011	21.748	0.005	0.005	0.000	0.000	0.000	0.000
248	A	294	VAL	0	0.009	-0.011	24.425	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	295	LEU	0	0.016	-0.002	26.522	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	296	ASN	0	-0.037	-0.013	20.232	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	297	TYR	0	-0.019	-0.019	20.486	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	298	ILE	0	0.041	0.014	23.291	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	299	ARG	1	0.925	0.966	25.675	0.098	0.098	0.000	0.000	0.000	0.000
254	A	300	ARG	1	0.981	0.993	15.478	0.373	0.373	0.000	0.000	0.000	0.000
255	A	301	ARG	1	0.853	0.924	21.425	0.267	0.267	0.000	0.000	0.000	0.000
256	A	302	ARG	1	0.856	0.922	24.095	0.128	0.128	0.000	0.000	0.000	0.000
257	A	303	LEU	0	0.012	0.014	21.710	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	304	LEU	0	-0.064	-0.048	18.688	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	305	GLN	0	-0.001	0.003	23.058	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	306	ALA	0	0.040	0.023	26.367	0.006	0.006	0.000	0.000	0.000	0.000
261	A	307	TYR	0	-0.060	-0.036	19.947	0.005	0.005	0.000	0.000	0.000	0.000
262	A	308	ALA	0	-0.056	-0.032	23.341	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	309	GLU	-1	-0.960	-0.948	25.386	-0.191	-0.191	0.000	0.000	0.000	0.000
264	A	370	GLY	0	0.030	0.014	17.521	0.005	0.005	0.000	0.000	0.000	0.000
265	A	371	ALA	0	-0.040	-0.016	13.425	-0.039	-0.039	0.000	0.000	0.000	0.000
266	A	372	THR	0	-0.022	-0.026	15.165	-0.028	-0.028	0.000	0.000	0.000	0.000
267	A	373	ILE	0	0.059	0.023	13.838	0.001	0.001	0.000	0.000	0.000	0.000
268	A	374	GLY	0	0.019	-0.002	14.303	-0.067	-0.067	0.000	0.000	0.000	0.000
269	A	375	ASP	-1	-0.840	-0.899	12.915	0.119	0.119	0.000	0.000	0.000	0.000
270	A	376	TRP	0	-0.004	0.003	9.978	-0.105	-0.105	0.000	0.000	0.000	0.000
271	A	377	LEU	0	0.025	0.017	10.685	-0.149	-0.149	0.000	0.000	0.000	0.000
272	A	378	LYS	1	0.852	0.929	12.739	-0.067	-0.067	0.000	0.000	0.000	0.000
273	A	379	SER	0	-0.072	-0.017	9.831	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	380	VAL	0	-0.015	0.002	9.579	-0.088	-0.088	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:47:SER)