FMO DATABASE

FMODB ID: Z6M2N

Calculation Name: 4DQX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DQX

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KL31

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	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	255
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3068779.545093
FMO2-HF: Nuclear repulsion	2973244.743247
FMO2-HF: Total energy	-95534.801846
FMO2-MP2: Total energy	-95809.716567

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:22:SER)

Summations of interaction energy for fragment #1(A:22: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.
-17.602	-15.273	9.891	-6.582	-5.639	-0.052

Interaction energy analysis for fragmet #1(A:22:SER)

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	24	ASP	-1	-0.816	-0.902	2.622	-7.298	-2.522	0.764	-2.706	-2.834	-0.012
4	A	25	LEU	0	-0.032	-0.014	4.713	1.628	1.734	-0.001	-0.011	-0.094	0.000
5	A	26	ASN	0	0.008	0.011	7.462	0.712	0.712	0.000	0.000	0.000	0.000
6	A	27	GLN	0	-0.040	-0.015	9.074	0.603	0.603	0.000	0.000	0.000	0.000
7	A	28	ARG	1	0.812	0.890	10.640	1.842	1.842	0.000	0.000	0.000	0.000
8	A	29	VAL	0	0.017	-0.002	12.718	-0.094	-0.094	0.000	0.000	0.000	0.000
9	A	30	CYS	0	-0.059	-0.016	12.029	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	31	ILE	0	0.034	0.025	14.598	0.040	0.040	0.000	0.000	0.000	0.000
11	A	32	VAL	0	0.017	0.005	13.919	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	33	THR	0	0.016	0.005	17.220	0.055	0.055	0.000	0.000	0.000	0.000
13	A	34	GLY	0	0.001	-0.002	19.859	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	35	GLY	0	-0.014	-0.013	18.141	0.002	0.002	0.000	0.000	0.000	0.000
15	A	36	GLY	0	0.026	0.010	18.416	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	37	SER	0	-0.072	-0.041	20.505	0.043	0.043	0.000	0.000	0.000	0.000
17	A	38	GLY	0	0.054	0.016	19.660	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	39	ILE	0	0.035	0.014	15.926	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	40	GLY	0	0.082	0.062	15.334	-0.074	-0.074	0.000	0.000	0.000	0.000
20	A	41	ARG	1	0.756	0.870	15.322	0.200	0.200	0.000	0.000	0.000	0.000
21	A	42	ALA	0	0.069	0.040	13.077	-0.089	-0.089	0.000	0.000	0.000	0.000
22	A	43	THR	0	-0.038	-0.044	11.164	-0.125	-0.125	0.000	0.000	0.000	0.000
23	A	44	ALA	0	-0.018	-0.007	10.657	-0.270	-0.270	0.000	0.000	0.000	0.000
24	A	45	GLU	-1	-0.787	-0.904	11.184	-0.628	-0.628	0.000	0.000	0.000	0.000
25	A	46	LEU	0	-0.032	-0.003	5.345	-0.379	-0.379	0.000	0.000	0.000	0.000
26	A	47	PHE	0	-0.009	-0.025	6.112	-1.143	-1.143	0.000	0.000	0.000	0.000
27	A	48	ALA	0	0.042	0.025	7.451	-0.654	-0.654	0.000	0.000	0.000	0.000
28	A	49	LYS	1	0.935	0.973	5.530	-0.306	-0.306	0.000	0.000	0.000	0.000
29	A	50	ASN	0	-0.029	0.005	1.800	-15.490	-18.341	9.131	-3.825	-2.456	-0.040
30	A	51	GLY	0	0.060	0.003	4.530	0.214	0.309	-0.001	-0.014	-0.080	0.000
31	A	52	ALA	0	-0.008	0.022	7.986	0.709	0.709	0.000	0.000	0.000	0.000
32	A	53	TYR	0	-0.063	-0.042	10.214	0.167	0.167	0.000	0.000	0.000	0.000
33	A	54	VAL	0	0.006	-0.005	11.814	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	55	VAL	0	-0.022	-0.008	14.702	0.102	0.102	0.000	0.000	0.000	0.000
35	A	56	VAL	0	-0.010	-0.006	16.563	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	57	ALA	0	0.042	0.016	18.869	0.056	0.056	0.000	0.000	0.000	0.000
37	A	58	ASP	-1	-0.828	-0.924	21.860	-0.296	-0.296	0.000	0.000	0.000	0.000
38	A	59	VAL	0	0.010	0.023	24.159	0.010	0.010	0.000	0.000	0.000	0.000
39	A	60	ASN	0	-0.042	-0.025	26.620	0.011	0.011	0.000	0.000	0.000	0.000
40	A	61	GLU	-1	-0.864	-0.954	26.164	-0.261	-0.261	0.000	0.000	0.000	0.000
41	A	62	ASP	-1	-0.875	-0.933	26.116	-0.205	-0.205	0.000	0.000	0.000	0.000
42	A	63	ALA	0	-0.070	-0.041	23.781	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	64	ALA	0	0.016	0.003	21.622	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	65	VAL	0	0.004	-0.001	21.204	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	66	ARG	1	0.937	0.988	22.204	0.190	0.190	0.000	0.000	0.000	0.000
46	A	67	VAL	0	0.012	0.013	16.654	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	68	ALA	0	-0.031	-0.024	17.564	-0.055	-0.055	0.000	0.000	0.000	0.000
48	A	69	ASN	0	-0.022	-0.022	18.419	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	70	GLU	-1	-0.881	-0.917	17.152	-0.232	-0.232	0.000	0.000	0.000	0.000
50	A	71	ILE	0	-0.060	-0.021	12.984	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	72	GLY	0	0.034	0.034	14.578	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	73	SER	0	-0.029	-0.030	17.057	-0.059	-0.059	0.000	0.000	0.000	0.000
53	A	74	LYS	1	0.808	0.906	11.058	1.734	1.734	0.000	0.000	0.000	0.000
54	A	75	ALA	0	0.035	0.020	15.052	-0.123	-0.123	0.000	0.000	0.000	0.000
55	A	76	PHE	0	-0.041	-0.014	16.870	0.081	0.081	0.000	0.000	0.000	0.000
56	A	77	GLY	0	0.035	0.033	19.935	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	78	VAL	0	-0.047	-0.038	22.079	0.030	0.030	0.000	0.000	0.000	0.000
58	A	79	ARG	1	0.915	0.932	24.522	0.216	0.216	0.000	0.000	0.000	0.000
59	A	80	VAL	0	-0.079	-0.060	24.979	0.001	0.001	0.000	0.000	0.000	0.000
60	A	81	ASP	-1	-0.751	-0.816	27.257	-0.200	-0.200	0.000	0.000	0.000	0.000
61	A	82	VAL	0	0.030	-0.002	24.983	0.002	0.002	0.000	0.000	0.000	0.000
62	A	83	SER	0	-0.075	-0.054	28.270	0.006	0.006	0.000	0.000	0.000	0.000
63	A	84	SER	0	0.007	0.000	31.332	0.016	0.016	0.000	0.000	0.000	0.000
64	A	85	ALA	0	0.039	-0.005	31.547	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	86	LYS	1	1.011	1.016	32.218	0.186	0.186	0.000	0.000	0.000	0.000
66	A	87	ASP	-1	-0.781	-0.873	29.438	-0.242	-0.242	0.000	0.000	0.000	0.000
67	A	88	ALA	0	0.007	0.011	27.488	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	89	GLU	-1	-0.862	-0.941	27.493	-0.269	-0.269	0.000	0.000	0.000	0.000
69	A	90	SER	0	0.019	0.018	29.030	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	91	MET	0	-0.035	-0.012	23.416	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	92	VAL	0	0.006	0.014	24.247	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	93	GLU	-1	-0.893	-0.940	25.429	-0.295	-0.295	0.000	0.000	0.000	0.000
73	A	94	LYS	1	0.914	0.952	25.716	0.293	0.293	0.000	0.000	0.000	0.000
74	A	95	THR	0	-0.013	-0.016	20.274	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	96	THR	0	-0.099	-0.056	22.527	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	97	ALA	0	0.005	0.016	24.511	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	98	LYS	1	0.883	0.966	20.389	0.541	0.541	0.000	0.000	0.000	0.000
78	A	99	TRP	0	0.029	-0.014	17.643	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	100	GLY	0	0.003	0.012	21.074	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	101	ARG	1	0.794	0.872	17.448	0.817	0.817	0.000	0.000	0.000	0.000
81	A	102	VAL	0	-0.021	-0.027	18.708	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	103	ASP	-1	-0.787	-0.844	14.760	-0.973	-0.973	0.000	0.000	0.000	0.000
83	A	104	VAL	0	0.014	-0.008	12.267	0.014	0.014	0.000	0.000	0.000	0.000
84	A	105	LEU	0	-0.035	0.004	15.649	0.023	0.023	0.000	0.000	0.000	0.000
85	A	106	VAL	0	0.011	-0.003	13.911	0.013	0.013	0.000	0.000	0.000	0.000
86	A	107	ASN	0	-0.015	-0.019	17.258	0.028	0.028	0.000	0.000	0.000	0.000
87	A	108	ASN	0	-0.018	-0.043	18.463	0.025	0.025	0.000	0.000	0.000	0.000
88	A	109	ALA	0	0.007	0.022	20.550	0.033	0.033	0.000	0.000	0.000	0.000
89	A	110	GLY	0	-0.018	-0.017	23.864	0.004	0.004	0.000	0.000	0.000	0.000
90	A	111	PHE	0	-0.046	-0.023	26.396	0.004	0.004	0.000	0.000	0.000	0.000
91	A	112	GLY	0	0.050	0.019	28.864	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	113	THR	0	-0.011	0.000	31.546	0.000	0.000	0.000	0.000	0.000	0.000
93	A	114	THR	0	-0.008	-0.004	35.012	0.001	0.001	0.000	0.000	0.000	0.000
94	A	115	GLY	0	0.044	0.030	37.405	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	116	ASN	0	-0.026	-0.034	39.609	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	117	VAL	0	0.038	-0.004	41.972	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	118	VAL	0	-0.017	0.013	43.727	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	119	THR	0	0.002	-0.005	43.787	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	120	ILE	0	-0.064	-0.016	38.644	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	121	PRO	0	0.051	0.029	41.745	0.000	0.000	0.000	0.000	0.000	0.000
101	A	122	GLU	-1	-0.872	-0.931	42.086	-0.086	-0.086	0.000	0.000	0.000	0.000
102	A	123	GLU	-1	-0.854	-0.940	41.835	-0.089	-0.089	0.000	0.000	0.000	0.000
103	A	124	THR	0	-0.045	-0.024	37.574	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	125	TRP	0	-0.011	-0.016	37.344	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	126	ASP	-1	-0.829	-0.914	37.251	-0.121	-0.121	0.000	0.000	0.000	0.000
106	A	127	ARG	1	0.801	0.897	33.012	0.153	0.153	0.000	0.000	0.000	0.000
107	A	128	ILE	0	0.017	0.002	32.294	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	129	MET	0	0.009	0.006	32.141	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	130	SER	0	-0.059	-0.045	32.798	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	131	VAL	0	-0.046	-0.033	28.293	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	132	ASN	0	-0.031	-0.025	27.698	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	133	VAL	0	0.000	0.009	27.586	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	134	LYS	1	0.888	0.941	29.394	0.168	0.168	0.000	0.000	0.000	0.000
114	A	135	GLY	0	0.059	0.036	27.767	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	136	ILE	0	0.028	0.022	24.090	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	137	PHE	0	0.032	0.026	26.124	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	138	LEU	0	-0.022	-0.019	29.116	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	139	CYS	0	0.019	0.014	23.949	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	140	SER	0	0.001	-0.021	24.660	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	141	LYS	1	0.826	0.933	25.597	0.226	0.226	0.000	0.000	0.000	0.000
121	A	142	TYR	0	-0.033	-0.016	27.652	0.007	0.007	0.000	0.000	0.000	0.000
122	A	143	VAL	0	0.054	0.021	21.213	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	144	ILE	0	-0.007	0.013	24.244	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	145	PRO	0	-0.063	-0.045	25.449	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	146	VAL	0	-0.004	0.011	23.137	0.011	0.011	0.000	0.000	0.000	0.000
126	A	147	MET	0	0.011	0.015	18.601	0.015	0.015	0.000	0.000	0.000	0.000
127	A	148	ARG	1	0.816	0.893	22.917	0.286	0.286	0.000	0.000	0.000	0.000
128	A	149	ARG	1	0.912	0.974	25.698	0.367	0.367	0.000	0.000	0.000	0.000
129	A	150	ASN	0	-0.018	-0.021	20.099	0.018	0.018	0.000	0.000	0.000	0.000
130	A	151	GLY	0	-0.004	-0.003	20.708	-0.057	-0.057	0.000	0.000	0.000	0.000
131	A	152	GLY	0	0.012	0.023	20.867	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	153	GLY	0	0.033	-0.009	17.470	-0.052	-0.052	0.000	0.000	0.000	0.000
133	A	154	SER	0	-0.080	-0.029	14.805	0.099	0.099	0.000	0.000	0.000	0.000
134	A	155	ILE	0	0.011	-0.001	16.774	-0.044	-0.044	0.000	0.000	0.000	0.000
135	A	156	ILE	0	0.001	0.001	14.150	0.032	0.032	0.000	0.000	0.000	0.000
136	A	157	ASN	0	-0.001	-0.008	17.821	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	158	THR	0	0.063	0.032	19.675	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	159	THR	0	-0.024	-0.026	21.147	0.026	0.026	0.000	0.000	0.000	0.000
139	A	160	SER	0	0.042	0.009	23.455	0.005	0.005	0.000	0.000	0.000	0.000
140	A	161	TYR	0	0.078	0.046	24.953	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	162	THR	0	-0.027	-0.029	26.267	0.003	0.003	0.000	0.000	0.000	0.000
142	A	163	ALA	0	-0.087	-0.043	27.878	0.003	0.003	0.000	0.000	0.000	0.000
143	A	164	THR	0	-0.037	-0.021	28.605	0.000	0.000	0.000	0.000	0.000	0.000
144	A	165	SER	0	0.042	0.035	30.186	0.011	0.011	0.000	0.000	0.000	0.000
145	A	166	ALA	0	-0.049	-0.012	31.471	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	167	ILE	0	0.033	0.011	31.283	0.008	0.008	0.000	0.000	0.000	0.000
147	A	168	ALA	0	0.021	0.013	34.767	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	169	ASP	-1	-0.848	-0.945	37.082	-0.049	-0.049	0.000	0.000	0.000	0.000
149	A	170	ARG	1	0.927	0.965	33.370	0.049	0.049	0.000	0.000	0.000	0.000
150	A	171	THR	0	0.012	0.006	34.779	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	172	ALA	0	0.066	0.052	36.215	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	173	TYR	0	0.004	0.006	26.339	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	174	VAL	0	0.009	0.009	31.394	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	175	ALA	0	0.024	0.017	32.319	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	176	SER	0	-0.044	-0.041	30.649	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	177	LYS	1	0.917	0.973	24.875	0.187	0.187	0.000	0.000	0.000	0.000
157	A	178	GLY	0	0.066	0.040	28.380	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	179	ALA	0	-0.036	-0.012	30.667	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	180	ILE	0	0.021	0.008	24.570	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	181	SER	0	-0.005	0.011	26.016	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	182	SER	0	-0.020	-0.027	27.089	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	183	LEU	0	0.007	0.021	27.508	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	184	THR	0	0.025	0.007	22.629	-0.024	-0.024	0.000	0.000	0.000	0.000
164	A	185	ARG	1	0.955	0.978	25.407	0.142	0.142	0.000	0.000	0.000	0.000
165	A	186	ALA	0	0.020	0.019	27.325	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	187	MET	0	-0.010	-0.003	24.345	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	188	ALA	0	0.007	0.016	24.092	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	189	MET	0	-0.045	-0.029	25.376	0.000	0.000	0.000	0.000	0.000	0.000
169	A	190	ASP	-1	-0.928	-0.953	28.813	-0.223	-0.223	0.000	0.000	0.000	0.000
170	A	191	HIS	1	0.779	0.856	25.366	0.301	0.301	0.000	0.000	0.000	0.000
171	A	192	ALA	0	0.098	0.063	24.503	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	193	LYS	1	0.857	0.924	25.149	0.222	0.222	0.000	0.000	0.000	0.000
173	A	194	GLU	-1	-0.796	-0.859	26.179	-0.284	-0.284	0.000	0.000	0.000	0.000
174	A	195	GLY	0	0.031	0.021	22.411	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	196	ILE	0	-0.076	-0.036	20.703	-0.056	-0.056	0.000	0.000	0.000	0.000
176	A	197	ARG	1	0.838	0.950	13.393	0.816	0.816	0.000	0.000	0.000	0.000
177	A	198	VAL	0	-0.004	-0.012	19.810	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	199	ASN	0	0.022	0.029	17.657	0.096	0.096	0.000	0.000	0.000	0.000
179	A	200	ALA	0	-0.004	0.001	19.681	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	201	VAL	0	0.051	0.037	15.410	0.015	0.015	0.000	0.000	0.000	0.000
181	A	202	ALA	0	-0.018	-0.020	18.749	0.001	0.001	0.000	0.000	0.000	0.000
182	A	203	PRO	0	0.001	0.004	19.168	0.028	0.028	0.000	0.000	0.000	0.000
183	A	204	GLY	0	0.086	0.033	20.980	0.003	0.003	0.000	0.000	0.000	0.000
184	A	205	THR	0	-0.034	-0.002	23.557	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	206	ILE	0	-0.030	-0.001	19.289	0.016	0.016	0.000	0.000	0.000	0.000
186	A	207	ASP	-1	-0.765	-0.863	22.013	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	208	SER	0	0.019	-0.003	21.411	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	209	PRO	0	0.055	0.012	22.569	0.018	0.018	0.000	0.000	0.000	0.000
189	A	210	TYR	0	-0.018	0.006	25.777	0.011	0.011	0.000	0.000	0.000	0.000
190	A	211	PHE	0	-0.016	-0.012	25.862	0.009	0.009	0.000	0.000	0.000	0.000
191	A	212	THR	0	-0.019	-0.008	25.989	0.009	0.009	0.000	0.000	0.000	0.000
192	A	213	LYS	1	0.851	0.903	28.356	0.071	0.071	0.000	0.000	0.000	0.000
193	A	214	ILE	0	-0.002	-0.004	31.345	0.007	0.007	0.000	0.000	0.000	0.000
194	A	215	PHE	0	-0.008	-0.026	27.441	0.007	0.007	0.000	0.000	0.000	0.000
195	A	216	ALA	0	-0.021	-0.002	32.077	0.007	0.007	0.000	0.000	0.000	0.000
196	A	217	GLU	-1	-0.866	-0.898	33.794	-0.050	-0.050	0.000	0.000	0.000	0.000
197	A	218	ALA	0	-0.041	0.001	35.898	0.001	0.001	0.000	0.000	0.000	0.000
198	A	219	LYS	1	0.959	0.962	37.662	0.009	0.009	0.000	0.000	0.000	0.000
199	A	220	ASP	-1	-0.901	-0.949	38.371	0.018	0.018	0.000	0.000	0.000	0.000
200	A	221	PRO	0	0.029	0.017	32.897	0.000	0.000	0.000	0.000	0.000	0.000
201	A	222	ALA	0	-0.001	-0.019	32.521	0.000	0.000	0.000	0.000	0.000	0.000
202	A	223	LYS	1	0.892	0.934	33.525	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	224	LEU	0	0.033	0.032	33.992	0.000	0.000	0.000	0.000	0.000	0.000
204	A	225	ARG	1	0.818	0.889	24.285	-0.052	-0.052	0.000	0.000	0.000	0.000
205	A	226	SER	0	-0.058	-0.032	30.715	0.003	0.003	0.000	0.000	0.000	0.000
206	A	227	ASP	-1	-0.797	-0.874	32.697	0.020	0.020	0.000	0.000	0.000	0.000
207	A	228	PHE	0	-0.060	-0.059	29.049	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	229	ASN	0	-0.015	-0.007	27.894	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	230	ALA	0	0.103	0.067	28.964	0.004	0.004	0.000	0.000	0.000	0.000
210	A	231	ARG	1	0.840	0.906	29.052	0.019	0.019	0.000	0.000	0.000	0.000
211	A	232	ALA	0	-0.015	0.013	25.920	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	233	VAL	0	0.036	0.024	27.081	0.009	0.009	0.000	0.000	0.000	0.000
213	A	234	MET	0	-0.108	-0.060	20.696	0.008	0.008	0.000	0.000	0.000	0.000
214	A	235	ASP	-1	-0.907	-0.951	25.835	0.101	0.101	0.000	0.000	0.000	0.000
215	A	236	ARG	1	0.738	0.834	18.374	-0.183	-0.183	0.000	0.000	0.000	0.000
216	A	237	MET	0	-0.030	0.000	24.030	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	238	GLY	0	0.030	0.015	20.168	0.028	0.028	0.000	0.000	0.000	0.000
218	A	239	THR	0	-0.021	-0.051	16.095	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	240	ALA	0	0.018	-0.004	16.433	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	241	GLU	-1	-0.843	-0.913	12.078	-0.100	-0.100	0.000	0.000	0.000	0.000
221	A	242	GLU	-1	-0.741	-0.823	11.795	0.186	0.186	0.000	0.000	0.000	0.000
222	A	243	ILE	0	-0.030	-0.019	13.219	-0.037	-0.037	0.000	0.000	0.000	0.000
223	A	244	ALA	0	-0.001	0.016	10.490	-0.083	-0.083	0.000	0.000	0.000	0.000
224	A	245	GLU	-1	-0.855	-0.950	6.991	0.156	0.156	0.000	0.000	0.000	0.000
225	A	246	ALA	0	-0.022	0.005	9.531	-0.127	-0.127	0.000	0.000	0.000	0.000
226	A	247	MET	0	-0.038	-0.023	11.732	-0.095	-0.095	0.000	0.000	0.000	0.000
227	A	248	LEU	0	0.033	0.022	3.828	-0.301	-0.186	-0.001	-0.018	-0.096	0.000
228	A	249	PHE	0	-0.007	-0.001	8.487	-0.245	-0.245	0.000	0.000	0.000	0.000
229	A	250	LEU	0	-0.024	-0.016	9.795	-0.030	-0.030	0.000	0.000	0.000	0.000
230	A	251	ALA	0	0.002	0.010	9.995	0.059	0.059	0.000	0.000	0.000	0.000
231	A	252	SER	0	-0.021	-0.004	7.460	0.027	0.027	0.000	0.000	0.000	0.000
232	A	253	ASP	-1	-0.841	-0.909	9.188	-1.043	-1.043	0.000	0.000	0.000	0.000
233	A	254	ARG	1	0.850	0.909	4.280	1.271	1.359	-0.001	-0.008	-0.079	0.000
234	A	255	SER	0	0.020	0.017	10.119	0.223	0.223	0.000	0.000	0.000	0.000
235	A	256	ARG	1	0.953	0.965	13.197	0.559	0.559	0.000	0.000	0.000	0.000
236	A	257	PHE	0	-0.019	-0.002	15.335	0.032	0.032	0.000	0.000	0.000	0.000
237	A	258	ALA	0	0.016	0.020	16.746	0.054	0.054	0.000	0.000	0.000	0.000
238	A	259	THR	0	0.023	-0.005	18.524	-0.073	-0.073	0.000	0.000	0.000	0.000
239	A	260	GLY	0	0.029	0.007	21.137	0.037	0.037	0.000	0.000	0.000	0.000
240	A	261	SER	0	-0.078	-0.041	19.774	0.033	0.033	0.000	0.000	0.000	0.000
241	A	262	ILE	0	-0.012	-0.019	21.222	-0.030	-0.030	0.000	0.000	0.000	0.000
242	A	263	LEU	0	0.014	0.010	14.737	0.024	0.024	0.000	0.000	0.000	0.000
243	A	264	THR	0	-0.012	-0.014	19.017	-0.028	-0.028	0.000	0.000	0.000	0.000
244	A	265	VAL	0	0.012	0.008	15.728	0.025	0.025	0.000	0.000	0.000	0.000
245	A	266	ASP	-1	-0.741	-0.884	19.150	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	267	GLY	0	0.007	0.023	21.565	0.002	0.002	0.000	0.000	0.000	0.000
247	A	268	GLY	0	0.052	0.020	23.286	0.012	0.012	0.000	0.000	0.000	0.000
248	A	269	SER	0	-0.032	-0.034	25.837	0.003	0.003	0.000	0.000	0.000	0.000
249	A	270	SER	0	-0.110	-0.079	26.240	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	271	ILE	0	-0.030	-0.012	26.665	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	272	GLY	0	0.035	0.021	29.747	0.003	0.003	0.000	0.000	0.000	0.000
252	A	273	ASN	0	-0.057	-0.023	32.734	0.006	0.006	0.000	0.000	0.000	0.000
253	A	274	HIS	0	0.026	0.009	31.323	0.001	0.001	0.000	0.000	0.000	0.000
254	A	275	LEU	0	-0.030	-0.011	34.328	0.005	0.005	0.000	0.000	0.000	0.000
255	A	276	VAL	0	-0.039	-0.003	37.171	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:SER)