FMO DATABASE

FMODB ID: 6NJ3Z

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	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	255
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3066331.365054
FMO2-HF: Nuclear repulsion	2970797.79979
FMO2-HF: Total energy	-95533.565264
FMO2-MP2: Total energy	-95808.56361

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.
-13.119	-17.698	18.182	-8.415	-5.187	-0.046

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 : -0.015 / q_NPA : -0.028

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	-0.856	-0.932	2.763	-4.324	-0.150	0.079	-2.131	-2.122	-0.002
4	A	25	LEU	0	-0.051	-0.038	4.669	1.746	1.869	-0.001	-0.010	-0.112	0.000
5	A	26	ASN	0	-0.012	0.000	7.257	0.610	0.610	0.000	0.000	0.000	0.000
6	A	27	GLN	0	-0.035	-0.011	8.748	0.559	0.559	0.000	0.000	0.000	0.000
7	A	28	ARG	1	0.849	0.943	9.912	1.782	1.782	0.000	0.000	0.000	0.000
8	A	29	VAL	0	0.006	0.000	12.438	-0.083	-0.083	0.000	0.000	0.000	0.000
9	A	30	CYS	0	-0.045	-0.007	11.727	0.002	0.002	0.000	0.000	0.000	0.000
10	A	31	ILE	0	0.034	0.021	14.372	0.040	0.040	0.000	0.000	0.000	0.000
11	A	32	VAL	0	0.014	0.006	13.999	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	33	THR	0	0.018	0.006	17.147	0.044	0.044	0.000	0.000	0.000	0.000
13	A	34	GLY	0	0.013	0.001	19.850	0.000	0.000	0.000	0.000	0.000	0.000
14	A	35	GLY	0	-0.014	-0.012	18.221	0.005	0.005	0.000	0.000	0.000	0.000
15	A	36	GLY	0	0.032	0.016	18.557	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	37	SER	0	-0.084	-0.051	20.677	0.036	0.036	0.000	0.000	0.000	0.000
17	A	38	GLY	0	0.052	0.015	19.840	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	39	ILE	0	0.045	0.019	15.971	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	40	GLY	0	0.077	0.055	15.472	-0.052	-0.052	0.000	0.000	0.000	0.000
20	A	41	ARG	1	0.907	0.977	15.432	0.135	0.135	0.000	0.000	0.000	0.000
21	A	42	ALA	0	0.074	0.038	13.281	-0.074	-0.074	0.000	0.000	0.000	0.000
22	A	43	THR	0	-0.033	-0.035	11.270	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	44	ALA	0	-0.025	-0.011	10.732	-0.217	-0.217	0.000	0.000	0.000	0.000
24	A	45	GLU	-1	-0.835	-0.940	11.289	-0.540	-0.540	0.000	0.000	0.000	0.000
25	A	46	LEU	0	-0.024	-0.001	5.492	-0.322	-0.322	0.000	0.000	0.000	0.000
26	A	47	PHE	0	-0.013	-0.036	6.254	-0.830	-0.830	0.000	0.000	0.000	0.000
27	A	48	ALA	0	0.047	0.025	7.398	-0.643	-0.643	0.000	0.000	0.000	0.000
28	A	49	LYS	1	0.933	0.973	5.695	-0.147	-0.147	0.000	0.000	0.000	0.000
29	A	50	ASN	0	-0.012	0.032	1.656	-14.223	-23.331	18.105	-6.228	-2.768	-0.044
30	A	51	GLY	0	0.035	-0.013	4.483	-0.028	0.062	-0.001	-0.018	-0.071	0.000
31	A	52	ALA	0	-0.010	0.013	7.854	0.634	0.634	0.000	0.000	0.000	0.000
32	A	53	TYR	0	-0.066	-0.038	10.033	0.154	0.154	0.000	0.000	0.000	0.000
33	A	54	VAL	0	0.006	-0.009	11.780	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	55	VAL	0	-0.023	-0.010	14.625	0.089	0.089	0.000	0.000	0.000	0.000
35	A	56	VAL	0	-0.010	-0.007	16.565	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	57	ALA	0	0.046	0.022	18.890	0.047	0.047	0.000	0.000	0.000	0.000
37	A	58	ASP	-1	-0.838	-0.932	21.876	-0.241	-0.241	0.000	0.000	0.000	0.000
38	A	59	VAL	0	0.022	0.030	24.207	0.007	0.007	0.000	0.000	0.000	0.000
39	A	60	ASN	0	-0.052	-0.031	26.721	0.008	0.008	0.000	0.000	0.000	0.000
40	A	61	GLU	-1	-0.897	-0.971	26.288	-0.217	-0.217	0.000	0.000	0.000	0.000
41	A	62	ASP	-1	-0.846	-0.909	26.244	-0.177	-0.177	0.000	0.000	0.000	0.000
42	A	63	ALA	0	-0.104	-0.054	24.034	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	64	ALA	0	0.020	0.002	21.748	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	65	VAL	0	0.011	0.003	21.340	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	66	ARG	1	0.937	0.982	22.389	0.158	0.158	0.000	0.000	0.000	0.000
46	A	67	VAL	0	-0.005	0.005	16.797	0.000	0.000	0.000	0.000	0.000	0.000
47	A	68	ALA	0	-0.032	-0.024	17.778	-0.047	-0.047	0.000	0.000	0.000	0.000
48	A	69	ASN	0	-0.026	-0.025	18.554	-0.047	-0.047	0.000	0.000	0.000	0.000
49	A	70	GLU	-1	-0.988	-0.985	16.461	-0.270	-0.270	0.000	0.000	0.000	0.000
50	A	71	ILE	0	-0.010	0.009	13.135	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	72	GLY	0	0.027	0.026	14.384	-0.057	-0.057	0.000	0.000	0.000	0.000
52	A	73	SER	0	-0.039	-0.034	16.874	-0.055	-0.055	0.000	0.000	0.000	0.000
53	A	74	LYS	1	0.844	0.931	10.458	1.644	1.644	0.000	0.000	0.000	0.000
54	A	75	ALA	0	0.046	0.030	15.020	-0.110	-0.110	0.000	0.000	0.000	0.000
55	A	76	PHE	0	-0.048	-0.017	16.895	0.072	0.072	0.000	0.000	0.000	0.000
56	A	77	GLY	0	0.032	0.035	19.943	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	78	VAL	0	-0.051	-0.038	22.129	0.027	0.027	0.000	0.000	0.000	0.000
58	A	79	ARG	1	0.930	0.949	24.531	0.187	0.187	0.000	0.000	0.000	0.000
59	A	80	VAL	0	-0.065	-0.056	24.993	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	81	ASP	-1	-0.783	-0.839	27.245	-0.170	-0.170	0.000	0.000	0.000	0.000
61	A	82	VAL	0	0.023	-0.003	24.822	0.001	0.001	0.000	0.000	0.000	0.000
62	A	83	SER	0	-0.092	-0.062	28.181	0.005	0.005	0.000	0.000	0.000	0.000
63	A	84	SER	0	-0.020	-0.004	31.243	0.012	0.012	0.000	0.000	0.000	0.000
64	A	85	ALA	0	0.038	-0.003	31.414	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	86	LYS	1	1.011	1.010	32.037	0.159	0.159	0.000	0.000	0.000	0.000
66	A	87	ASP	-1	-0.782	-0.888	29.298	-0.209	-0.209	0.000	0.000	0.000	0.000
67	A	88	ALA	0	0.000	0.001	27.330	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	89	GLU	-1	-0.932	-0.973	27.303	-0.242	-0.242	0.000	0.000	0.000	0.000
69	A	90	SER	0	-0.004	0.008	28.820	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	91	MET	0	-0.022	-0.011	23.333	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	92	VAL	0	-0.006	0.010	23.937	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	93	GLU	-1	-0.902	-0.950	25.193	-0.263	-0.263	0.000	0.000	0.000	0.000
73	A	94	LYS	1	0.943	0.968	25.563	0.263	0.263	0.000	0.000	0.000	0.000
74	A	95	THR	0	-0.010	-0.008	20.126	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	96	THR	0	-0.096	-0.050	22.300	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	97	ALA	0	0.015	0.015	24.246	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	98	LYS	1	0.885	0.964	20.298	0.481	0.481	0.000	0.000	0.000	0.000
78	A	99	TRP	0	0.026	-0.015	17.683	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	100	GLY	0	0.002	0.010	20.773	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	101	ARG	1	0.811	0.893	17.068	0.741	0.741	0.000	0.000	0.000	0.000
81	A	102	VAL	0	-0.026	-0.029	18.384	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	103	ASP	-1	-0.777	-0.851	14.417	-0.879	-0.879	0.000	0.000	0.000	0.000
83	A	104	VAL	0	0.017	-0.002	11.935	0.017	0.017	0.000	0.000	0.000	0.000
84	A	105	LEU	0	-0.046	-0.006	15.320	0.020	0.020	0.000	0.000	0.000	0.000
85	A	106	VAL	0	0.014	-0.003	13.839	0.012	0.012	0.000	0.000	0.000	0.000
86	A	107	ASN	0	-0.011	-0.015	17.094	0.026	0.026	0.000	0.000	0.000	0.000
87	A	108	ASN	0	-0.016	-0.033	18.416	0.024	0.024	0.000	0.000	0.000	0.000
88	A	109	ALA	0	0.001	0.015	20.517	0.029	0.029	0.000	0.000	0.000	0.000
89	A	110	GLY	0	-0.022	-0.022	23.856	0.004	0.004	0.000	0.000	0.000	0.000
90	A	111	PHE	0	-0.047	-0.024	26.410	0.004	0.004	0.000	0.000	0.000	0.000
91	A	112	GLY	0	0.046	0.014	28.929	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	113	THR	0	-0.010	0.003	31.620	0.000	0.000	0.000	0.000	0.000	0.000
93	A	114	THR	0	0.004	-0.006	35.112	0.001	0.001	0.000	0.000	0.000	0.000
94	A	115	GLY	0	0.039	0.033	37.519	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	116	ASN	0	-0.005	-0.015	39.675	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	117	VAL	0	0.038	-0.007	42.019	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	118	VAL	0	-0.021	0.010	43.732	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	119	THR	0	-0.004	-0.013	43.722	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	120	ILE	0	-0.062	-0.016	38.753	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	121	PRO	0	0.048	0.022	41.729	0.000	0.000	0.000	0.000	0.000	0.000
101	A	122	GLU	-1	-0.853	-0.924	42.101	-0.073	-0.073	0.000	0.000	0.000	0.000
102	A	123	GLU	-1	-0.842	-0.929	41.812	-0.076	-0.076	0.000	0.000	0.000	0.000
103	A	124	THR	0	-0.055	-0.030	37.532	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	125	TRP	0	-0.022	-0.019	37.348	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	126	ASP	-1	-0.821	-0.905	37.211	-0.100	-0.100	0.000	0.000	0.000	0.000
106	A	127	ARG	1	0.812	0.916	32.922	0.128	0.128	0.000	0.000	0.000	0.000
107	A	128	ILE	0	0.017	0.005	32.243	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	129	MET	0	0.003	0.002	32.094	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	130	SER	0	-0.061	-0.057	32.753	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	131	VAL	0	-0.031	-0.028	28.332	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	132	ASN	0	-0.035	-0.024	27.639	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	133	VAL	0	0.009	0.015	27.480	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	134	LYS	1	0.940	0.972	29.227	0.138	0.138	0.000	0.000	0.000	0.000
114	A	135	GLY	0	0.057	0.030	27.651	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	136	ILE	0	0.016	0.015	23.927	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	137	PHE	0	-0.017	-0.003	25.935	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	138	LEU	0	-0.004	-0.014	28.863	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	139	CYS	0	0.025	0.017	23.710	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	140	SER	0	0.015	-0.001	24.233	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	141	LYS	1	0.859	0.950	25.318	0.194	0.194	0.000	0.000	0.000	0.000
121	A	142	TYR	0	0.033	0.011	27.469	0.007	0.007	0.000	0.000	0.000	0.000
122	A	143	VAL	0	0.064	0.024	20.924	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	144	ILE	0	-0.005	0.012	23.891	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	145	PRO	0	-0.077	-0.051	25.083	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	146	VAL	0	0.003	0.013	22.625	0.009	0.009	0.000	0.000	0.000	0.000
126	A	147	MET	0	-0.002	0.013	18.186	0.013	0.013	0.000	0.000	0.000	0.000
127	A	148	ARG	1	0.815	0.904	22.499	0.253	0.253	0.000	0.000	0.000	0.000
128	A	149	ARG	1	0.912	0.969	25.253	0.326	0.326	0.000	0.000	0.000	0.000
129	A	150	ASN	0	-0.016	-0.020	19.768	0.023	0.023	0.000	0.000	0.000	0.000
130	A	151	GLY	0	-0.011	-0.008	20.464	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	152	GLY	0	0.006	0.021	20.778	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	153	GLY	0	0.038	-0.006	17.027	-0.049	-0.049	0.000	0.000	0.000	0.000
133	A	154	SER	0	-0.100	-0.043	14.111	0.085	0.085	0.000	0.000	0.000	0.000
134	A	155	ILE	0	0.024	0.007	16.429	-0.037	-0.037	0.000	0.000	0.000	0.000
135	A	156	ILE	0	0.001	0.001	13.642	0.032	0.032	0.000	0.000	0.000	0.000
136	A	157	ASN	0	-0.007	-0.012	17.584	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	158	THR	0	0.060	0.018	19.535	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	159	THR	0	-0.020	-0.021	21.067	0.020	0.020	0.000	0.000	0.000	0.000
139	A	160	SER	0	0.011	-0.004	23.431	0.005	0.005	0.000	0.000	0.000	0.000
140	A	161	TYR	0	0.084	0.046	24.945	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	162	THR	0	-0.031	-0.023	26.269	0.001	0.001	0.000	0.000	0.000	0.000
142	A	163	ALA	0	-0.082	-0.041	27.810	0.001	0.001	0.000	0.000	0.000	0.000
143	A	164	THR	0	-0.042	-0.030	28.560	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	165	SER	0	0.042	0.038	30.151	0.009	0.009	0.000	0.000	0.000	0.000
145	A	166	ALA	0	-0.045	-0.010	31.495	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	167	ILE	0	0.035	0.009	31.611	0.007	0.007	0.000	0.000	0.000	0.000
147	A	168	ALA	0	0.017	0.017	34.835	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	169	ASP	-1	-0.894	-0.967	37.182	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	170	ARG	1	0.957	0.979	33.263	0.037	0.037	0.000	0.000	0.000	0.000
150	A	171	THR	0	0.011	0.003	34.814	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	172	ALA	0	0.069	0.055	36.192	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	173	TYR	0	-0.010	0.004	26.866	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	174	VAL	0	0.014	0.018	31.373	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	175	ALA	0	0.017	0.014	32.266	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	176	SER	0	-0.054	-0.053	30.561	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	177	LYS	1	0.929	0.972	24.658	0.146	0.146	0.000	0.000	0.000	0.000
157	A	178	GLY	0	0.056	0.034	28.266	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	179	ALA	0	-0.044	-0.007	30.504	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	180	ILE	0	0.011	-0.004	24.343	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	181	SER	0	0.029	0.019	25.834	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	182	SER	0	-0.020	-0.019	26.906	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	183	LEU	0	-0.005	0.010	27.093	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	184	THR	0	0.026	0.015	22.382	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	185	ARG	1	0.972	0.987	25.093	0.115	0.115	0.000	0.000	0.000	0.000
165	A	186	ALA	0	0.014	0.017	27.018	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	187	MET	0	-0.006	-0.003	24.002	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	188	ALA	0	-0.001	0.015	23.735	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	189	MET	0	-0.053	-0.033	24.998	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	190	ASP	-1	-0.945	-0.964	28.472	-0.188	-0.188	0.000	0.000	0.000	0.000
170	A	191	HIS	1	0.785	0.865	24.954	0.264	0.264	0.000	0.000	0.000	0.000
171	A	192	ALA	0	0.089	0.061	24.318	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	193	LYS	1	0.920	0.962	25.085	0.182	0.182	0.000	0.000	0.000	0.000
173	A	194	GLU	-1	-0.811	-0.889	25.786	-0.257	-0.257	0.000	0.000	0.000	0.000
174	A	195	GLY	0	0.022	0.017	22.389	-0.023	-0.023	0.000	0.000	0.000	0.000
175	A	196	ILE	0	-0.059	-0.028	20.494	-0.051	-0.051	0.000	0.000	0.000	0.000
176	A	197	ARG	1	0.825	0.944	13.351	0.674	0.674	0.000	0.000	0.000	0.000
177	A	198	VAL	0	0.000	-0.011	19.425	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	199	ASN	0	0.021	0.034	17.316	0.084	0.084	0.000	0.000	0.000	0.000
179	A	200	ALA	0	-0.003	0.003	19.497	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	201	VAL	0	0.054	0.037	15.313	0.015	0.015	0.000	0.000	0.000	0.000
181	A	202	ALA	0	-0.018	-0.021	18.648	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	203	PRO	0	0.006	0.007	19.225	0.026	0.026	0.000	0.000	0.000	0.000
183	A	204	GLY	0	0.079	0.024	21.037	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	205	THR	0	-0.027	-0.007	23.683	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	206	ILE	0	-0.047	-0.005	19.471	0.015	0.015	0.000	0.000	0.000	0.000
186	A	207	ASP	-1	-0.802	-0.882	22.265	0.001	0.001	0.000	0.000	0.000	0.000
187	A	208	SER	0	0.032	0.008	21.692	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	209	PRO	0	0.065	0.019	22.819	0.015	0.015	0.000	0.000	0.000	0.000
189	A	210	TYR	0	-0.015	0.005	26.044	0.009	0.009	0.000	0.000	0.000	0.000
190	A	211	PHE	0	-0.016	-0.015	26.112	0.007	0.007	0.000	0.000	0.000	0.000
191	A	212	THR	0	-0.015	-0.006	26.368	0.007	0.007	0.000	0.000	0.000	0.000
192	A	213	LYS	1	0.913	0.963	28.677	0.060	0.060	0.000	0.000	0.000	0.000
193	A	214	ILE	0	-0.011	-0.005	31.730	0.005	0.005	0.000	0.000	0.000	0.000
194	A	215	PHE	0	-0.015	-0.030	27.910	0.006	0.006	0.000	0.000	0.000	0.000
195	A	216	ALA	0	-0.031	-0.003	32.466	0.006	0.006	0.000	0.000	0.000	0.000
196	A	217	GLU	-1	-0.914	-0.954	34.151	-0.038	-0.038	0.000	0.000	0.000	0.000
197	A	218	ALA	0	-0.042	0.000	36.268	0.000	0.000	0.000	0.000	0.000	0.000
198	A	219	LYS	1	0.956	0.957	37.991	0.004	0.004	0.000	0.000	0.000	0.000
199	A	220	ASP	-1	-0.915	-0.954	38.602	0.017	0.017	0.000	0.000	0.000	0.000
200	A	221	PRO	0	0.044	0.028	33.213	0.000	0.000	0.000	0.000	0.000	0.000
201	A	222	ALA	0	0.002	-0.021	32.722	0.000	0.000	0.000	0.000	0.000	0.000
202	A	223	LYS	1	0.923	0.955	33.697	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	224	LEU	0	0.014	0.005	33.945	0.000	0.000	0.000	0.000	0.000	0.000
204	A	225	ARG	1	0.844	0.901	24.618	-0.050	-0.050	0.000	0.000	0.000	0.000
205	A	226	SER	0	-0.042	-0.010	30.855	0.004	0.004	0.000	0.000	0.000	0.000
206	A	227	ASP	-1	-0.800	-0.882	32.806	0.023	0.023	0.000	0.000	0.000	0.000
207	A	228	PHE	0	-0.074	-0.062	29.218	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	229	ASN	0	-0.011	-0.005	28.016	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	230	ALA	0	0.101	0.071	29.030	0.004	0.004	0.000	0.000	0.000	0.000
210	A	231	ARG	1	0.853	0.918	29.279	0.008	0.008	0.000	0.000	0.000	0.000
211	A	232	ALA	0	-0.011	0.017	25.953	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	233	VAL	0	0.032	0.020	26.903	0.007	0.007	0.000	0.000	0.000	0.000
213	A	234	MET	0	-0.113	-0.065	20.800	0.007	0.007	0.000	0.000	0.000	0.000
214	A	235	ASP	-1	-0.901	-0.945	25.950	0.091	0.091	0.000	0.000	0.000	0.000
215	A	236	ARG	1	0.759	0.863	18.433	-0.178	-0.178	0.000	0.000	0.000	0.000
216	A	237	MET	0	-0.038	-0.009	24.269	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	238	GLY	0	0.026	0.010	20.317	0.023	0.023	0.000	0.000	0.000	0.000
218	A	239	THR	0	0.022	0.001	16.577	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	240	ALA	0	0.019	-0.006	16.632	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	241	GLU	-1	-0.873	-0.956	12.291	-0.059	-0.059	0.000	0.000	0.000	0.000
221	A	242	GLU	-1	-0.776	-0.853	12.047	0.212	0.212	0.000	0.000	0.000	0.000
222	A	243	ILE	0	-0.035	-0.024	13.369	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	244	ALA	0	0.002	0.018	10.557	-0.061	-0.061	0.000	0.000	0.000	0.000
224	A	245	GLU	-1	-0.880	-0.955	7.205	0.780	0.780	0.000	0.000	0.000	0.000
225	A	246	ALA	0	-0.027	0.004	9.495	-0.091	-0.091	0.000	0.000	0.000	0.000
226	A	247	MET	0	-0.035	-0.027	11.719	-0.095	-0.095	0.000	0.000	0.000	0.000
227	A	248	LEU	0	0.030	0.024	3.757	-0.344	-0.202	0.000	-0.028	-0.114	0.000
228	A	249	PHE	0	-0.010	-0.010	8.321	-0.266	-0.266	0.000	0.000	0.000	0.000
229	A	250	LEU	0	-0.029	-0.028	9.544	-0.069	-0.069	0.000	0.000	0.000	0.000
230	A	251	ALA	0	-0.004	0.012	9.726	0.026	0.026	0.000	0.000	0.000	0.000
231	A	252	SER	0	-0.015	0.009	7.164	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	253	ASP	-1	-0.852	-0.943	9.142	-0.877	-0.877	0.000	0.000	0.000	0.000
233	A	254	ARG	1	0.896	0.951	4.806	0.829	0.829	0.000	0.000	0.000	0.000
234	A	255	SER	0	0.009	0.013	10.116	0.192	0.192	0.000	0.000	0.000	0.000
235	A	256	ARG	1	0.963	0.967	13.482	0.517	0.517	0.000	0.000	0.000	0.000
236	A	257	PHE	0	-0.025	-0.002	15.371	0.025	0.025	0.000	0.000	0.000	0.000
237	A	258	ALA	0	0.022	0.024	16.665	0.047	0.047	0.000	0.000	0.000	0.000
238	A	259	THR	0	0.026	-0.009	18.361	-0.066	-0.066	0.000	0.000	0.000	0.000
239	A	260	GLY	0	0.035	0.011	20.900	0.032	0.032	0.000	0.000	0.000	0.000
240	A	261	SER	0	-0.086	-0.042	19.372	0.031	0.031	0.000	0.000	0.000	0.000
241	A	262	ILE	0	-0.001	-0.013	20.973	-0.025	-0.025	0.000	0.000	0.000	0.000
242	A	263	LEU	0	0.016	0.010	14.611	0.020	0.020	0.000	0.000	0.000	0.000
243	A	264	THR	0	-0.005	-0.009	18.896	-0.021	-0.021	0.000	0.000	0.000	0.000
244	A	265	VAL	0	0.007	0.008	15.809	0.023	0.023	0.000	0.000	0.000	0.000
245	A	266	ASP	-1	-0.750	-0.879	19.201	0.002	0.002	0.000	0.000	0.000	0.000
246	A	267	GLY	0	0.006	0.027	21.561	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	268	GLY	0	0.059	0.025	23.277	0.009	0.009	0.000	0.000	0.000	0.000
248	A	269	SER	0	-0.027	-0.036	25.848	0.002	0.002	0.000	0.000	0.000	0.000
249	A	270	SER	0	-0.122	-0.092	26.243	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	271	ILE	0	-0.021	-0.012	26.611	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	272	GLY	0	0.030	0.017	29.707	0.002	0.002	0.000	0.000	0.000	0.000
252	A	273	ASN	0	-0.063	-0.025	32.702	0.006	0.006	0.000	0.000	0.000	0.000
253	A	274	HIS	0	0.023	0.007	31.451	0.000	0.000	0.000	0.000	0.000	0.000
254	A	275	LEU	0	-0.025	-0.011	34.435	0.004	0.004	0.000	0.000	0.000	0.000
255	A	276	VAL	0	-0.045	-0.006	37.176	-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)