FMO DATABASE

FMODB ID: 1N81Z

Calculation Name: 3TEV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TEV

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RUP9

Base Structure: X-ray

Registration Date: 2023-09-23

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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4477058.711656
FMO2-HF: Nuclear repulsion	4358992.069755
FMO2-HF: Total energy	-118066.641901
FMO2-MP2: Total energy	-118410.825126

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:8:SER)

Summations of interaction energy for fragment #1(A:8: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.
-7.173	-2.264	0.126	-2.004	-3.031	0.008

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : -0.004

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	10	LEU	0	-0.024	-0.010	3.050	-5.061	-1.817	0.067	-1.589	-1.722	0.009
4	A	11	ASP	-1	-0.837	-0.891	3.015	-4.263	-3.280	0.062	-0.302	-0.743	-0.001
5	A	12	PRO	0	0.016	0.023	3.884	-2.345	-1.926	0.000	-0.089	-0.330	0.000
6	A	13	VAL	0	-0.015	-0.002	4.855	0.183	0.278	-0.001	-0.005	-0.089	0.000
7	A	14	ARG	1	0.908	0.932	6.867	1.127	1.127	0.000	0.000	0.000	0.000
8	A	15	PRO	0	0.061	0.022	10.465	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	16	GLY	0	0.043	0.018	13.485	0.019	0.019	0.000	0.000	0.000	0.000
10	A	17	GLN	0	0.014	0.010	9.033	-0.218	-0.218	0.000	0.000	0.000	0.000
11	A	18	LEU	0	0.009	0.007	10.879	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	19	LEU	0	-0.022	-0.004	14.414	0.092	0.092	0.000	0.000	0.000	0.000
13	A	20	MET	0	0.018	0.020	17.982	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	21	ILE	0	-0.036	-0.005	20.810	0.038	0.038	0.000	0.000	0.000	0.000
15	A	22	ASP	-1	-0.739	-0.865	23.515	-0.221	-0.221	0.000	0.000	0.000	0.000
16	A	23	LEU	0	0.029	0.007	24.924	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	24	PRO	0	-0.010	-0.012	28.682	0.010	0.010	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.028	0.014	32.009	0.011	0.011	0.000	0.000	0.000	0.000
19	A	26	PRO	0	0.039	0.038	32.294	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	27	GLU	-1	-0.936	-0.959	32.625	-0.152	-0.152	0.000	0.000	0.000	0.000
21	A	28	LEU	0	-0.011	-0.004	25.013	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	29	ASP	-1	-0.796	-0.858	29.650	-0.190	-0.190	0.000	0.000	0.000	0.000
23	A	30	LYS	1	0.998	0.967	28.753	0.122	0.122	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.895	-0.938	27.542	-0.172	-0.172	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.067	-0.072	25.935	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	33	ALA	0	0.007	0.014	24.262	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	34	ALA	0	-0.027	-0.019	22.811	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	35	TYR	0	0.025	0.005	22.272	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	36	LEU	0	0.005	-0.008	20.322	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	37	ARG	1	0.956	0.982	18.263	0.318	0.318	0.000	0.000	0.000	0.000
31	A	38	GLU	-1	-0.967	-0.969	17.373	-0.292	-0.292	0.000	0.000	0.000	0.000
32	A	39	HIS	0	-0.031	-0.013	16.851	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	40	GLY	0	-0.044	-0.018	14.113	-0.072	-0.072	0.000	0.000	0.000	0.000
34	A	41	ILE	0	-0.045	-0.020	14.507	-0.094	-0.094	0.000	0.000	0.000	0.000
35	A	42	GLY	0	0.029	0.019	15.106	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	43	ALA	0	-0.014	-0.013	16.030	0.007	0.007	0.000	0.000	0.000	0.000
37	A	44	VAL	0	0.028	0.007	19.232	0.026	0.026	0.000	0.000	0.000	0.000
38	A	45	CYS	0	-0.052	-0.010	22.960	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	46	LEU	0	-0.048	-0.022	26.116	0.014	0.014	0.000	0.000	0.000	0.000
40	A	47	PHE	0	0.030	-0.017	28.748	0.006	0.006	0.000	0.000	0.000	0.000
41	A	48	GLY	0	0.062	0.029	32.836	0.001	0.001	0.000	0.000	0.000	0.000
42	A	49	LYS	1	0.836	0.912	31.132	0.191	0.191	0.000	0.000	0.000	0.000
43	A	50	ASN	0	-0.063	-0.037	31.240	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	51	VAL	0	-0.019	-0.007	33.615	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.903	-0.947	35.772	-0.128	-0.128	0.000	0.000	0.000	0.000
46	A	53	SER	0	0.001	-0.014	37.796	0.006	0.006	0.000	0.000	0.000	0.000
47	A	54	ALA	0	0.046	0.014	36.306	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.974	-0.976	35.382	-0.143	-0.143	0.000	0.000	0.000	0.000
49	A	56	GLN	0	-0.008	-0.024	33.728	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	57	LEU	0	0.021	0.019	31.140	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	58	ARG	1	0.925	0.958	30.972	0.170	0.170	0.000	0.000	0.000	0.000
52	A	59	ARG	1	0.946	0.982	30.262	0.150	0.150	0.000	0.000	0.000	0.000
53	A	60	LEU	0	0.019	0.020	28.672	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	61	CYS	0	-0.033	-0.017	26.529	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	62	ALA	0	-0.022	0.001	25.247	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	63	ASP	-1	-0.870	-0.940	25.147	-0.253	-0.253	0.000	0.000	0.000	0.000
57	A	64	LEU	0	-0.035	-0.027	23.142	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	65	ARG	1	0.914	0.962	18.605	0.456	0.456	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.972	-0.970	20.242	-0.387	-0.387	0.000	0.000	0.000	0.000
60	A	67	VAL	0	-0.104	-0.054	20.494	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	68	MET	0	-0.062	-0.026	17.670	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	69	GLY	0	-0.002	0.013	15.750	-0.091	-0.091	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.992	-1.022	12.440	-0.980	-0.980	0.000	0.000	0.000	0.000
64	A	71	HIS	0	-0.001	-0.009	9.708	0.062	0.062	0.000	0.000	0.000	0.000
65	A	72	ALA	0	-0.026	0.009	14.371	0.017	0.017	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.020	0.000	16.582	0.029	0.029	0.000	0.000	0.000	0.000
67	A	74	ILE	0	0.002	-0.010	19.502	0.018	0.018	0.000	0.000	0.000	0.000
68	A	75	ALA	0	0.014	0.001	23.111	0.015	0.015	0.000	0.000	0.000	0.000
69	A	76	ILE	0	-0.011	0.000	25.347	0.010	0.010	0.000	0.000	0.000	0.000
70	A	77	ASP	-1	-0.929	-0.971	29.084	-0.195	-0.195	0.000	0.000	0.000	0.000
71	A	78	HIS	0	-0.018	-0.001	31.436	0.012	0.012	0.000	0.000	0.000	0.000
72	A	92	ALA	0	0.032	0.017	40.229	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	93	PRO	0	-0.034	-0.017	42.025	0.003	0.003	0.000	0.000	0.000	0.000
74	A	94	SER	0	0.036	0.012	42.132	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	95	ALA	0	0.073	0.029	39.737	0.001	0.001	0.000	0.000	0.000	0.000
76	A	96	MET	0	0.038	0.024	41.758	0.004	0.004	0.000	0.000	0.000	0.000
77	A	97	SER	0	-0.049	-0.023	45.010	0.005	0.005	0.000	0.000	0.000	0.000
78	A	98	LEU	0	-0.016	-0.004	41.066	0.003	0.003	0.000	0.000	0.000	0.000
79	A	99	GLY	0	0.053	0.023	43.950	0.002	0.002	0.000	0.000	0.000	0.000
80	A	100	ALA	0	-0.071	-0.031	44.630	0.004	0.004	0.000	0.000	0.000	0.000
81	A	101	ALA	0	-0.038	-0.021	47.576	0.003	0.003	0.000	0.000	0.000	0.000
82	A	102	ASP	-1	-0.859	-0.898	45.554	-0.085	-0.085	0.000	0.000	0.000	0.000
83	A	103	ASP	-1	-0.833	-0.910	45.688	-0.092	-0.092	0.000	0.000	0.000	0.000
84	A	104	GLN	0	-0.032	-0.038	39.267	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	105	GLN	0	0.015	-0.002	40.007	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	106	LEU	0	0.022	0.026	41.721	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	107	THR	0	-0.026	-0.052	38.507	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	108	GLU	-1	-0.860	-0.909	36.080	-0.153	-0.153	0.000	0.000	0.000	0.000
89	A	109	ASP	-1	-0.874	-0.937	37.333	-0.133	-0.133	0.000	0.000	0.000	0.000
90	A	110	VAL	0	-0.049	-0.025	39.259	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	111	ASN	0	-0.034	-0.032	34.604	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	112	ALA	0	0.009	0.023	34.458	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	113	ALA	0	-0.060	-0.040	35.027	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	114	LEU	0	-0.016	0.003	33.885	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	115	ALA	0	0.042	0.019	30.766	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	116	ARG	1	0.906	0.952	31.410	0.146	0.146	0.000	0.000	0.000	0.000
97	A	117	GLN	0	-0.046	-0.016	33.367	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	118	LEU	0	0.007	-0.002	29.710	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	119	ARG	1	0.865	0.914	25.262	0.304	0.304	0.000	0.000	0.000	0.000
100	A	120	SER	0	-0.088	-0.039	29.308	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	121	VAL	0	-0.042	-0.026	30.423	0.005	0.005	0.000	0.000	0.000	0.000
102	A	122	GLY	0	0.035	0.021	26.954	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	123	ILE	0	-0.002	0.001	25.518	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	124	ASN	0	-0.028	-0.022	19.960	0.033	0.033	0.000	0.000	0.000	0.000
105	A	125	TRP	0	0.015	0.012	19.802	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	126	ASN	0	0.027	-0.001	24.984	0.012	0.012	0.000	0.000	0.000	0.000
107	A	127	PHE	0	0.012	-0.003	24.646	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	128	THR	0	-0.018	0.014	29.312	0.021	0.021	0.000	0.000	0.000	0.000
109	A	129	PRO	0	0.049	0.012	29.992	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	130	VAL	0	-0.012	-0.019	32.128	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	131	LEU	0	-0.026	-0.021	31.208	0.005	0.005	0.000	0.000	0.000	0.000
112	A	132	ASP	-1	-0.763	-0.861	34.762	-0.130	-0.130	0.000	0.000	0.000	0.000
113	A	133	ILE	0	-0.013	-0.004	36.799	0.002	0.002	0.000	0.000	0.000	0.000
114	A	134	ASN	0	0.020	0.013	40.221	0.001	0.001	0.000	0.000	0.000	0.000
115	A	135	VAL	0	-0.023	-0.023	43.182	0.003	0.003	0.000	0.000	0.000	0.000
116	A	136	ASN	0	-0.003	0.001	45.022	0.006	0.006	0.000	0.000	0.000	0.000
117	A	137	PRO	0	0.002	0.005	47.343	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	138	ALA	0	-0.037	-0.025	50.064	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	139	ASN	0	-0.067	-0.037	43.951	0.001	0.001	0.000	0.000	0.000	0.000
120	A	140	PRO	0	0.039	0.037	45.430	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	141	VAL	0	-0.019	0.002	39.902	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	142	ILE	0	-0.047	-0.023	37.605	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	143	GLY	0	0.030	0.005	41.145	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	144	ASP	-1	-0.886	-0.951	43.800	-0.093	-0.093	0.000	0.000	0.000	0.000
125	A	145	ARG	1	0.895	0.939	35.382	0.131	0.131	0.000	0.000	0.000	0.000
126	A	146	ALA	0	0.020	0.025	39.021	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	147	TYR	0	0.016	-0.006	36.422	0.003	0.003	0.000	0.000	0.000	0.000
128	A	148	GLY	0	0.001	-0.007	41.606	0.004	0.004	0.000	0.000	0.000	0.000
129	A	149	SER	0	-0.001	0.006	43.205	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	150	ASP	-1	-0.863	-0.930	43.808	-0.076	-0.076	0.000	0.000	0.000	0.000
131	A	151	ALA	0	0.089	0.031	39.196	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	152	ALA	0	-0.011	0.018	39.675	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	153	ARG	1	0.903	0.948	41.361	0.076	0.076	0.000	0.000	0.000	0.000
134	A	154	VAL	0	0.006	0.005	36.897	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	155	THR	0	0.006	-0.009	35.978	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	156	ARG	1	0.817	0.881	36.865	0.085	0.085	0.000	0.000	0.000	0.000
137	A	157	HIS	0	0.002	0.021	38.704	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	158	GLY	0	0.031	0.015	35.176	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	159	ARG	1	0.977	0.983	33.649	0.118	0.118	0.000	0.000	0.000	0.000
140	A	160	ALA	0	0.017	0.014	34.064	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	161	ALA	0	0.014	0.004	34.424	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	162	LEU	0	-0.009	-0.001	28.483	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	163	ALA	0	0.026	0.012	30.432	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	164	GLY	0	0.051	0.022	32.170	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	165	HIS	0	-0.025	-0.014	28.909	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	166	THR	0	0.005	0.001	26.665	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	167	ARG	1	0.794	0.886	27.874	0.146	0.146	0.000	0.000	0.000	0.000
148	A	168	GLU	-1	-0.868	-0.924	30.311	-0.179	-0.179	0.000	0.000	0.000	0.000
149	A	169	GLY	0	-0.036	-0.018	25.988	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	170	VAL	0	-0.077	-0.030	25.503	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	171	ALA	0	0.016	0.002	22.548	0.013	0.013	0.000	0.000	0.000	0.000
152	A	172	PRO	0	-0.026	0.009	24.676	0.006	0.006	0.000	0.000	0.000	0.000
153	A	173	CYS	0	-0.037	-0.013	25.223	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	174	ALA	0	0.008	0.021	26.621	0.017	0.017	0.000	0.000	0.000	0.000
155	A	175	LYS	1	0.854	0.943	27.950	0.178	0.178	0.000	0.000	0.000	0.000
156	A	176	HIS	0	-0.048	-0.051	30.202	0.003	0.003	0.000	0.000	0.000	0.000
157	A	177	PHE	0	0.031	0.041	27.243	0.011	0.011	0.000	0.000	0.000	0.000
158	A	178	PRO	0	-0.025	-0.034	29.414	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	179	GLY	0	0.087	0.024	31.481	0.007	0.007	0.000	0.000	0.000	0.000
160	A	180	HIS	0	-0.039	-0.020	34.071	0.003	0.003	0.000	0.000	0.000	0.000
161	A	181	GLY	0	-0.053	-0.025	36.506	0.004	0.004	0.000	0.000	0.000	0.000
162	A	182	ASP	-1	-0.828	-0.924	39.772	-0.067	-0.067	0.000	0.000	0.000	0.000
163	A	183	THR	0	-0.017	0.010	37.534	0.001	0.001	0.000	0.000	0.000	0.000
164	A	184	HIS	0	0.031	0.005	40.732	0.003	0.003	0.000	0.000	0.000	0.000
165	A	185	GLN	0	-0.047	-0.032	39.854	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	186	ASP	-1	-0.935	-0.955	42.566	-0.051	-0.051	0.000	0.000	0.000	0.000
167	A	187	SER	0	0.052	0.020	43.169	0.002	0.002	0.000	0.000	0.000	0.000
168	A	188	HIS	0	0.008	-0.005	41.986	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	189	LEU	0	-0.021	-0.011	39.533	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	190	ALA	0	0.002	0.028	38.690	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	191	LEU	0	-0.007	-0.022	32.957	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	192	PRO	0	-0.002	0.005	35.892	0.005	0.005	0.000	0.000	0.000	0.000
173	A	193	ARG	1	0.869	0.934	36.852	0.056	0.056	0.000	0.000	0.000	0.000
174	A	194	VAL	0	0.008	0.000	37.662	0.000	0.000	0.000	0.000	0.000	0.000
175	A	195	SER	0	0.018	-0.004	39.080	0.000	0.000	0.000	0.000	0.000	0.000
176	A	196	LYS	1	0.801	0.912	40.590	0.077	0.077	0.000	0.000	0.000	0.000
177	A	197	SER	0	-0.011	-0.015	40.275	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	198	ARG	1	0.901	0.932	32.230	0.065	0.065	0.000	0.000	0.000	0.000
179	A	199	ALA	0	0.023	0.013	38.536	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	200	GLU	-1	-0.852	-0.926	40.953	-0.055	-0.055	0.000	0.000	0.000	0.000
181	A	201	LEU	0	-0.018	-0.009	35.630	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	202	ASP	-1	-0.887	-0.942	35.756	-0.076	-0.076	0.000	0.000	0.000	0.000
183	A	203	ALA	0	-0.039	-0.014	37.564	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	204	GLY	0	-0.015	-0.003	39.669	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	205	GLU	-1	-0.859	-0.918	35.770	-0.088	-0.088	0.000	0.000	0.000	0.000
186	A	206	LEU	0	0.000	-0.008	31.642	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	207	ALA	0	-0.004	0.009	33.391	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	208	PRO	0	-0.004	-0.002	34.601	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	209	PHE	0	0.042	0.005	29.151	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	210	ARG	1	0.949	0.985	29.872	0.079	0.079	0.000	0.000	0.000	0.000
191	A	211	ALA	0	-0.049	-0.031	30.888	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	212	LEU	0	-0.031	-0.012	30.972	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	213	LEU	0	0.018	0.041	25.401	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	214	PRO	0	-0.013	0.001	25.641	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	215	GLU	-1	-0.946	-0.969	26.097	-0.183	-0.183	0.000	0.000	0.000	0.000
196	A	216	THR	0	-0.061	-0.048	25.357	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	217	PRO	0	-0.023	-0.012	22.108	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	218	ALA	0	-0.001	-0.003	20.776	-0.044	-0.044	0.000	0.000	0.000	0.000
199	A	219	ILE	0	0.013	0.010	22.632	0.034	0.034	0.000	0.000	0.000	0.000
200	A	220	MET	0	-0.021	-0.007	23.568	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	221	THR	0	-0.055	-0.032	24.301	0.019	0.019	0.000	0.000	0.000	0.000
202	A	222	ALA	0	0.091	0.033	27.003	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	223	HIS	1	0.747	0.862	27.180	0.167	0.167	0.000	0.000	0.000	0.000
204	A	224	ILE	0	0.042	0.021	31.100	0.007	0.007	0.000	0.000	0.000	0.000
205	A	225	VAL	0	0.005	0.015	32.573	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	226	TYR	0	0.018	-0.014	32.754	0.000	0.000	0.000	0.000	0.000	0.000
207	A	227	ASP	-1	-0.763	-0.887	35.158	-0.054	-0.054	0.000	0.000	0.000	0.000
208	A	228	ALA	0	-0.061	-0.023	37.365	0.004	0.004	0.000	0.000	0.000	0.000
209	A	229	LEU	0	-0.077	-0.039	31.426	0.002	0.002	0.000	0.000	0.000	0.000
210	A	230	ASP	-1	-0.833	-0.928	29.758	-0.063	-0.063	0.000	0.000	0.000	0.000
211	A	231	ALA	0	0.000	0.010	32.870	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	232	GLU	-1	-0.958	-0.975	32.630	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	233	HIS	0	-0.031	-0.011	29.013	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	234	PRO	0	0.033	0.018	29.242	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	235	ALA	0	0.055	0.015	28.627	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	236	THR	0	-0.033	-0.009	25.418	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	237	LEU	0	-0.077	-0.035	24.172	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	238	SER	0	-0.015	-0.015	25.669	0.014	0.014	0.000	0.000	0.000	0.000
219	A	239	PRO	0	0.047	0.015	22.872	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	240	ARG	1	0.942	0.975	24.102	0.042	0.042	0.000	0.000	0.000	0.000
221	A	241	ILE	0	0.022	0.020	26.834	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	242	LEU	0	-0.016	-0.015	21.895	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	243	THR	0	-0.018	-0.021	20.009	-0.024	-0.024	0.000	0.000	0.000	0.000
224	A	244	GLY	0	0.027	0.013	21.950	0.003	0.003	0.000	0.000	0.000	0.000
225	A	245	LEU	0	-0.018	-0.004	25.133	0.002	0.002	0.000	0.000	0.000	0.000
226	A	246	LEU	0	-0.006	-0.015	22.927	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	247	ARG	1	0.768	0.881	17.157	0.320	0.320	0.000	0.000	0.000	0.000
228	A	248	GLU	-1	-0.963	-0.979	21.471	-0.039	-0.039	0.000	0.000	0.000	0.000
229	A	249	GLU	-1	-0.948	-0.974	23.288	-0.064	-0.064	0.000	0.000	0.000	0.000
230	A	250	TRP	0	-0.073	-0.057	25.777	0.000	0.000	0.000	0.000	0.000	0.000
231	A	251	GLY	0	0.030	0.037	22.326	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	252	TYR	0	-0.066	-0.024	21.342	-0.030	-0.030	0.000	0.000	0.000	0.000
233	A	253	ASP	-1	-0.827	-0.927	15.950	-0.408	-0.408	0.000	0.000	0.000	0.000
234	A	254	GLY	0	-0.004	0.008	17.171	-0.060	-0.060	0.000	0.000	0.000	0.000
235	A	255	VAL	0	-0.009	-0.004	16.566	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	256	ILE	0	-0.004	0.004	18.348	0.049	0.049	0.000	0.000	0.000	0.000
237	A	257	VAL	0	-0.012	-0.004	19.316	-0.034	-0.034	0.000	0.000	0.000	0.000
238	A	258	THR	0	-0.001	-0.010	21.496	0.025	0.025	0.000	0.000	0.000	0.000
239	A	259	ASP	-1	-0.798	-0.908	23.853	-0.192	-0.192	0.000	0.000	0.000	0.000
240	A	260	SER	0	0.014	-0.011	26.344	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	261	MET	0	-0.026	-0.015	23.419	0.021	0.021	0.000	0.000	0.000	0.000
242	A	262	GLY	0	-0.009	-0.006	27.407	0.008	0.008	0.000	0.000	0.000	0.000
243	A	263	MET	0	-0.040	0.005	30.580	0.007	0.007	0.000	0.000	0.000	0.000
244	A	264	GLN	0	0.051	0.013	33.084	0.002	0.002	0.000	0.000	0.000	0.000
245	A	265	ALA	0	0.070	0.040	35.370	0.003	0.003	0.000	0.000	0.000	0.000
246	A	266	ILE	0	-0.020	0.004	28.890	0.004	0.004	0.000	0.000	0.000	0.000
247	A	267	ASP	-1	-0.924	-0.974	31.847	-0.117	-0.117	0.000	0.000	0.000	0.000
248	A	268	ALA	0	-0.046	-0.013	32.858	0.005	0.005	0.000	0.000	0.000	0.000
249	A	269	ASN	0	-0.109	-0.077	33.786	0.012	0.012	0.000	0.000	0.000	0.000
250	A	270	TYR	0	-0.016	0.001	28.839	0.002	0.002	0.000	0.000	0.000	0.000
251	A	271	GLY	0	0.033	0.031	28.989	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	272	ARG	1	0.864	0.908	26.295	0.165	0.165	0.000	0.000	0.000	0.000
253	A	273	GLY	0	0.035	0.004	23.042	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	274	GLU	-1	-0.847	-0.932	22.452	-0.093	-0.093	0.000	0.000	0.000	0.000
255	A	275	ALA	0	0.039	0.023	23.610	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	276	ALA	0	0.001	-0.004	20.468	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	277	VAL	0	0.005	0.006	18.324	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	278	ARG	1	0.881	0.948	19.324	0.078	0.078	0.000	0.000	0.000	0.000
259	A	279	ALA	0	0.038	0.019	21.132	0.005	0.005	0.000	0.000	0.000	0.000
260	A	280	LEU	0	-0.020	0.000	15.004	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	281	ARG	1	0.901	0.939	17.103	0.050	0.050	0.000	0.000	0.000	0.000
262	A	282	ALA	0	-0.021	-0.002	18.305	0.017	0.017	0.000	0.000	0.000	0.000
263	A	283	GLY	0	0.055	0.027	18.017	0.018	0.018	0.000	0.000	0.000	0.000
264	A	284	ALA	0	-0.014	0.010	18.212	-0.028	-0.028	0.000	0.000	0.000	0.000
265	A	285	ASP	-1	-0.782	-0.896	14.784	-0.514	-0.514	0.000	0.000	0.000	0.000
266	A	286	LEU	0	-0.007	-0.001	14.949	-0.076	-0.076	0.000	0.000	0.000	0.000
267	A	287	VAL	0	0.009	-0.001	17.622	0.058	0.058	0.000	0.000	0.000	0.000
268	A	288	MET	0	0.029	0.016	20.197	-0.021	-0.021	0.000	0.000	0.000	0.000
269	A	289	ALA	0	-0.032	-0.007	22.013	0.034	0.034	0.000	0.000	0.000	0.000
270	A	290	LEU	0	-0.004	-0.002	23.849	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	291	GLY	0	0.003	0.001	27.172	0.016	0.016	0.000	0.000	0.000	0.000
272	A	292	ARG	1	0.949	0.983	28.829	0.114	0.114	0.000	0.000	0.000	0.000
273	A	293	ARG	1	1.003	0.995	26.200	0.208	0.208	0.000	0.000	0.000	0.000
274	A	294	GLU	-1	-0.833	-0.923	26.619	-0.149	-0.149	0.000	0.000	0.000	0.000
275	A	295	VAL	0	-0.038	-0.022	27.398	0.002	0.002	0.000	0.000	0.000	0.000
276	A	296	GLN	0	-0.005	0.011	23.502	-0.019	-0.019	0.000	0.000	0.000	0.000
277	A	297	GLN	0	0.011	-0.003	22.636	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	298	ALA	0	0.006	0.010	22.787	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	299	THR	0	-0.044	-0.025	20.479	0.009	0.009	0.000	0.000	0.000	0.000
280	A	300	LEU	0	0.005	-0.003	17.462	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	301	ALA	0	0.000	0.012	18.184	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	302	ALA	0	0.018	0.021	19.575	0.014	0.014	0.000	0.000	0.000	0.000
283	A	303	VAL	0	-0.019	-0.020	14.549	0.009	0.009	0.000	0.000	0.000	0.000
284	A	304	ALA	0	-0.045	-0.039	14.801	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	305	GLU	-1	-0.907	-0.942	15.071	-0.059	-0.059	0.000	0.000	0.000	0.000
286	A	306	TYR	0	-0.053	-0.022	13.922	0.019	0.019	0.000	0.000	0.000	0.000
287	A	307	VAL	0	0.015	-0.001	9.540	0.039	0.039	0.000	0.000	0.000	0.000
288	A	308	PRO	0	-0.045	-0.018	10.307	0.019	0.019	0.000	0.000	0.000	0.000
289	A	309	GLU	-1	-0.903	-0.940	11.065	0.404	0.404	0.000	0.000	0.000	0.000
290	A	310	ASN	0	-0.093	-0.056	11.271	0.078	0.078	0.000	0.000	0.000	0.000
291	A	311	GLN	0	0.027	0.009	5.409	-0.557	-0.557	0.000	0.000	0.000	0.000
292	A	312	ALA	0	0.033	0.019	6.394	-0.265	-0.265	0.000	0.000	0.000	0.000
293	A	313	ALA	0	0.034	0.018	7.463	-0.351	-0.351	0.000	0.000	0.000	0.000
294	A	314	VAL	0	0.018	-0.010	7.520	-0.154	-0.154	0.000	0.000	0.000	0.000
295	A	315	ALA	0	-0.017	0.001	4.380	-0.421	-0.352	-0.001	-0.009	-0.059	0.000
296	A	316	THR	0	-0.022	-0.007	6.353	-0.246	-0.246	0.000	0.000	0.000	0.000
297	A	317	LYS	1	0.833	0.936	8.951	0.356	0.356	0.000	0.000	0.000	0.000
298	A	318	ARG	1	0.844	0.912	4.084	3.961	4.060	-0.001	-0.010	-0.088	0.000
299	A	319	GLU	-1	-0.853	-0.928	7.694	-1.751	-1.751	0.000	0.000	0.000	0.000
300	A	320	ARG	1	0.846	0.937	9.569	0.599	0.599	0.000	0.000	0.000	0.000
301	A	321	LEU	0	-0.039	-0.014	12.807	0.084	0.084	0.000	0.000	0.000	0.000
302	A	322	ARG	1	0.864	0.918	6.276	2.581	2.581	0.000	0.000	0.000	0.000
303	A	323	ALA	0	-0.033	-0.011	12.336	0.084	0.084	0.000	0.000	0.000	0.000
304	A	324	LEU	0	-0.024	-0.005	14.155	0.091	0.091	0.000	0.000	0.000	0.000
305	A	325	ALA	0	0.042	0.014	15.125	0.064	0.064	0.000	0.000	0.000	0.000
306	A	326	ARG	1	0.871	0.925	10.066	1.329	1.329	0.000	0.000	0.000	0.000
307	A	327	ARG	1	0.900	0.974	16.435	0.426	0.426	0.000	0.000	0.000	0.000
308	A	328	PHE	0	-0.043	-0.012	19.536	0.055	0.055	0.000	0.000	0.000	0.000
309	A	329	PRO	0	0.080	0.051	19.500	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	330	ALA	0	0.029	0.008	20.319	0.043	0.043	0.000	0.000	0.000	0.000
311	A	331	GLN	0	-0.009	0.005	21.736	0.010	0.010	0.000	0.000	0.000	0.000
312	A	332	ALA	0	0.006	0.021	23.651	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)