FMO DATABASE

FMODB ID: N978Q

Calculation Name: 4V16-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4V16

Chain ID: A

ChEMBL ID:

UniProt ID: Q6CN23

Base Structure: X-ray

Registration Date: 2023-06-26

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	305
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4749801.52569
FMO2-HF: Nuclear repulsion	4626850.535668
FMO2-HF: Total energy	-122950.990021
FMO2-MP2: Total energy	-123310.137981

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:14:SER)

Summations of interaction energy for fragment #1(A:14: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.
-2.196	-0.518	-0.018	-0.765	-0.895	0.003

Interaction energy analysis for fragmet #1(A:14:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.003

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	16	PRO	0	0.017	0.035	3.817	0.429	2.107	-0.018	-0.765	-0.895	0.003
4	A	17	ILE	0	-0.046	-0.037	6.308	-0.040	-0.040	0.000	0.000	0.000	0.000
5	A	18	VAL	0	-0.045	-0.013	9.720	-0.176	-0.176	0.000	0.000	0.000	0.000
6	A	19	ASP	-1	-0.771	-0.884	12.361	0.346	0.346	0.000	0.000	0.000	0.000
7	A	20	TYR	0	-0.089	-0.087	14.251	0.164	0.164	0.000	0.000	0.000	0.000
8	A	21	GLU	-1	-0.778	-0.863	16.203	0.317	0.317	0.000	0.000	0.000	0.000
9	A	22	PHE	0	-0.018	-0.015	19.599	0.043	0.043	0.000	0.000	0.000	0.000
10	A	23	ASN	0	-0.023	-0.018	21.827	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	24	GLN	0	0.035	0.010	24.664	0.012	0.012	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.813	-0.871	27.674	0.272	0.272	0.000	0.000	0.000	0.000
13	A	26	GLN	0	-0.014	-0.014	24.449	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	27	SER	0	-0.015	-0.016	24.254	0.027	0.027	0.000	0.000	0.000	0.000
15	A	28	CYS	0	-0.068	-0.040	21.116	0.018	0.018	0.000	0.000	0.000	0.000
16	A	29	LEU	0	0.005	0.000	14.800	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	30	ILE	0	-0.018	-0.001	16.764	0.053	0.053	0.000	0.000	0.000	0.000
18	A	31	VAL	0	-0.006	-0.014	11.330	0.027	0.027	0.000	0.000	0.000	0.000
19	A	32	SER	0	0.028	0.007	13.297	0.015	0.015	0.000	0.000	0.000	0.000
20	A	33	THR	0	-0.038	-0.029	7.875	0.154	0.154	0.000	0.000	0.000	0.000
21	A	34	PRO	0	0.024	0.003	7.715	-0.132	-0.132	0.000	0.000	0.000	0.000
22	A	35	LYS	1	0.798	0.878	7.733	-0.113	-0.113	0.000	0.000	0.000	0.000
23	A	36	SER	0	-0.007	0.002	10.099	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	37	PHE	0	0.040	0.026	12.009	0.065	0.065	0.000	0.000	0.000	0.000
25	A	38	ASP	-1	-0.833	-0.888	11.359	1.109	1.109	0.000	0.000	0.000	0.000
26	A	39	ILE	0	0.054	0.021	14.030	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	40	TYR	0	0.001	-0.010	10.712	0.116	0.116	0.000	0.000	0.000	0.000
28	A	41	ASN	0	0.032	0.019	17.101	-0.071	-0.071	0.000	0.000	0.000	0.000
29	A	42	VAL	0	0.001	0.006	18.626	0.064	0.064	0.000	0.000	0.000	0.000
30	A	43	HIS	0	0.015	0.018	20.333	0.046	0.046	0.000	0.000	0.000	0.000
31	A	44	PRO	0	-0.002	-0.005	21.604	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	45	LEU	0	0.004	-0.002	14.438	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	46	LYS	1	0.934	0.960	16.737	-0.438	-0.438	0.000	0.000	0.000	0.000
34	A	47	ARG	1	0.894	0.968	8.939	-1.414	-1.414	0.000	0.000	0.000	0.000
35	A	48	ILE	0	-0.081	-0.035	15.917	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	49	MET	0	-0.029	0.000	17.301	-0.052	-0.052	0.000	0.000	0.000	0.000
37	A	50	SER	0	-0.041	-0.046	12.375	0.065	0.065	0.000	0.000	0.000	0.000
38	A	51	GLN	0	0.030	0.007	14.990	-0.084	-0.084	0.000	0.000	0.000	0.000
39	A	52	GLU	-1	-0.806	-0.881	11.362	0.165	0.165	0.000	0.000	0.000	0.000
40	A	53	MET	0	-0.014	-0.009	13.688	-0.063	-0.063	0.000	0.000	0.000	0.000
41	A	54	PRO	0	0.026	0.037	13.685	0.047	0.047	0.000	0.000	0.000	0.000
42	A	55	ASP	-1	-0.845	-0.923	14.354	-0.053	-0.053	0.000	0.000	0.000	0.000
43	A	56	ALA	0	0.007	0.007	15.369	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	57	GLY	0	0.022	-0.002	15.506	0.039	0.039	0.000	0.000	0.000	0.000
45	A	58	THR	0	0.013	0.011	17.110	0.054	0.054	0.000	0.000	0.000	0.000
46	A	59	ILE	0	-0.030	-0.021	16.701	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	60	ARG	1	0.820	0.911	19.977	-0.296	-0.296	0.000	0.000	0.000	0.000
48	A	61	MET	0	0.034	0.009	21.805	0.013	0.013	0.000	0.000	0.000	0.000
49	A	62	LEU	0	-0.001	0.020	23.792	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	63	HIS	0	0.016	-0.005	27.388	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	64	ARG	1	0.872	0.915	23.525	-0.311	-0.311	0.000	0.000	0.000	0.000
52	A	65	THR	0	-0.048	-0.021	27.015	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	66	ASN	0	-0.008	-0.005	25.790	0.021	0.021	0.000	0.000	0.000	0.000
54	A	67	TYR	0	-0.004	0.001	26.064	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	68	ILE	0	0.004	0.006	20.542	0.017	0.017	0.000	0.000	0.000	0.000
56	A	69	ALA	0	0.018	0.023	23.653	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	70	PHE	0	0.009	0.007	19.800	0.036	0.036	0.000	0.000	0.000	0.000
58	A	71	VAL	0	0.068	0.037	21.160	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	72	SER	0	-0.066	-0.017	20.248	0.003	0.003	0.000	0.000	0.000	0.000
60	A	73	THR	0	0.048	0.010	17.039	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	74	LYS	1	0.818	0.904	17.583	0.079	0.079	0.000	0.000	0.000	0.000
62	A	75	LYS	1	0.841	0.905	21.080	-0.063	-0.063	0.000	0.000	0.000	0.000
63	A	76	GLU	-1	-0.872	-0.921	23.770	0.076	0.076	0.000	0.000	0.000	0.000
64	A	77	LEU	0	-0.019	-0.007	24.662	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	78	LEU	0	0.042	0.033	24.686	0.017	0.017	0.000	0.000	0.000	0.000
66	A	79	HIS	0	-0.013	-0.026	23.876	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	80	ILE	0	0.021	0.009	25.797	0.021	0.021	0.000	0.000	0.000	0.000
68	A	81	TRP	0	0.012	0.002	21.318	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	82	ASP	-1	-0.749	-0.878	25.168	0.165	0.165	0.000	0.000	0.000	0.000
70	A	83	ASP	-1	-0.815	-0.924	21.628	0.304	0.304	0.000	0.000	0.000	0.000
71	A	84	VAL	0	-0.042	-0.026	24.133	0.008	0.008	0.000	0.000	0.000	0.000
72	A	85	LYS	1	0.853	0.917	26.832	-0.128	-0.128	0.000	0.000	0.000	0.000
73	A	86	LYS	1	0.774	0.901	20.456	-0.281	-0.281	0.000	0.000	0.000	0.000
74	A	87	GLN	0	0.008	0.002	24.506	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	88	ASP	-1	-0.799	-0.870	25.229	0.121	0.121	0.000	0.000	0.000	0.000
76	A	89	ILE	0	-0.052	-0.019	27.282	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	90	THR	0	-0.012	-0.018	29.896	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	91	ARG	1	0.823	0.897	27.322	-0.051	-0.051	0.000	0.000	0.000	0.000
79	A	92	VAL	0	0.023	0.021	29.435	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	93	LYS	1	0.825	0.904	28.632	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	94	LEU	0	-0.002	0.015	26.629	0.005	0.005	0.000	0.000	0.000	0.000
82	A	95	ASP	-1	-0.874	-0.946	30.500	0.044	0.044	0.000	0.000	0.000	0.000
83	A	96	ALA	0	-0.057	-0.029	29.839	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	97	ALA	0	0.037	0.026	24.874	0.006	0.006	0.000	0.000	0.000	0.000
85	A	98	VAL	0	-0.014	-0.017	24.104	0.002	0.002	0.000	0.000	0.000	0.000
86	A	99	LYS	1	0.816	0.917	24.194	-0.100	-0.100	0.000	0.000	0.000	0.000
87	A	100	ASP	-1	-0.829	-0.930	24.808	0.255	0.255	0.000	0.000	0.000	0.000
88	A	101	LEU	0	-0.079	-0.029	23.974	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	102	PHE	0	0.030	0.018	26.405	0.020	0.020	0.000	0.000	0.000	0.000
90	A	103	LEU	0	0.001	0.000	25.962	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	104	SER	0	-0.003	-0.008	29.858	0.004	0.004	0.000	0.000	0.000	0.000
92	A	105	ARG	1	0.962	0.959	32.880	-0.154	-0.154	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.907	-0.927	34.861	0.109	0.109	0.000	0.000	0.000	0.000
94	A	107	PHE	0	0.029	0.012	35.575	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	108	ILE	0	-0.048	-0.030	29.984	0.014	0.014	0.000	0.000	0.000	0.000
96	A	109	VAL	0	0.011	0.021	31.727	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	110	VAL	0	0.018	-0.008	28.174	0.016	0.016	0.000	0.000	0.000	0.000
98	A	111	SER	0	0.019	0.023	28.858	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	112	GLN	0	0.071	0.039	28.487	0.010	0.010	0.000	0.000	0.000	0.000
100	A	113	GLY	0	0.039	0.018	29.180	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	114	ASP	-1	-0.881	-0.934	30.937	0.072	0.072	0.000	0.000	0.000	0.000
102	A	115	VAL	0	-0.001	-0.006	33.478	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	116	ILE	0	-0.021	-0.006	33.162	0.009	0.009	0.000	0.000	0.000	0.000
104	A	117	SER	0	-0.029	-0.039	33.474	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	118	ILE	0	0.009	-0.002	34.115	0.011	0.011	0.000	0.000	0.000	0.000
106	A	119	PHE	0	0.014	-0.004	32.735	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	120	LYS	1	0.926	0.957	36.097	-0.075	-0.075	0.000	0.000	0.000	0.000
108	A	121	PHE	0	-0.036	-0.026	30.048	0.003	0.003	0.000	0.000	0.000	0.000
109	A	122	GLY	0	0.048	0.010	35.136	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	123	ASN	0	0.005	0.020	36.640	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	124	PRO	0	-0.035	-0.025	38.741	0.001	0.001	0.000	0.000	0.000	0.000
112	A	125	TRP	0	0.014	0.016	32.287	0.000	0.000	0.000	0.000	0.000	0.000
113	A	126	ASN	0	0.010	0.013	36.347	0.002	0.002	0.000	0.000	0.000	0.000
114	A	127	LYS	1	0.897	0.921	36.930	-0.062	-0.062	0.000	0.000	0.000	0.000
115	A	128	ILE	0	-0.035	-0.021	38.847	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	129	THR	0	-0.004	0.008	40.212	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	130	GLU	-1	-0.916	-0.941	41.168	0.054	0.054	0.000	0.000	0.000	0.000
118	A	131	ASP	-1	-0.804	-0.880	37.514	0.078	0.078	0.000	0.000	0.000	0.000
119	A	132	ILE	0	-0.024	-0.008	38.469	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	133	LYS	1	0.862	0.937	37.658	-0.049	-0.049	0.000	0.000	0.000	0.000
121	A	134	PHE	0	-0.039	-0.026	31.454	0.002	0.002	0.000	0.000	0.000	0.000
122	A	135	GLY	0	0.019	0.013	36.500	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	136	GLY	0	-0.072	-0.032	32.360	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	137	VAL	0	-0.038	-0.017	30.705	0.011	0.011	0.000	0.000	0.000	0.000
125	A	138	CYS	0	-0.035	-0.031	30.776	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	139	GLU	-1	-0.796	-0.884	29.959	0.219	0.219	0.000	0.000	0.000	0.000
127	A	140	PHE	0	-0.016	0.005	31.541	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	141	ALA	0	0.007	-0.001	31.778	0.015	0.015	0.000	0.000	0.000	0.000
129	A	142	ASN	0	-0.057	-0.030	33.776	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	143	GLY	0	0.064	0.030	36.322	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	144	LEU	0	-0.059	-0.026	37.399	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	145	LEU	0	-0.002	0.002	35.369	0.010	0.010	0.000	0.000	0.000	0.000
133	A	146	VAL	0	0.011	-0.004	35.869	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	147	TYR	0	0.035	0.020	35.359	0.007	0.007	0.000	0.000	0.000	0.000
135	A	148	SER	0	0.035	0.026	35.696	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	149	ASN	0	0.025	0.000	37.952	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	150	GLU	-1	-0.850	-0.946	38.911	0.060	0.060	0.000	0.000	0.000	0.000
138	A	151	PHE	0	-0.007	0.011	39.919	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	152	ASN	0	-0.064	-0.027	42.273	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	153	LEU	0	0.066	0.029	36.671	0.004	0.004	0.000	0.000	0.000	0.000
141	A	154	GLY	0	-0.039	-0.007	38.552	0.006	0.006	0.000	0.000	0.000	0.000
142	A	155	GLN	0	-0.043	-0.045	40.861	0.002	0.002	0.000	0.000	0.000	0.000
143	A	156	ILE	0	0.012	0.001	37.855	0.003	0.003	0.000	0.000	0.000	0.000
144	A	157	HIS	0	0.009	0.018	40.467	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	158	VAL	0	0.018	0.001	40.241	0.007	0.007	0.000	0.000	0.000	0.000
146	A	159	THR	0	0.008	0.006	40.821	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	160	ARG	1	0.965	0.976	41.046	-0.099	-0.099	0.000	0.000	0.000	0.000
148	A	161	LEU	0	-0.010	0.005	37.652	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	162	GLN	0	-0.061	-0.037	42.024	0.003	0.003	0.000	0.000	0.000	0.000
150	A	163	THR	0	-0.037	-0.025	44.348	0.001	0.001	0.000	0.000	0.000	0.000
151	A	164	ASP	-1	-0.856	-0.911	47.036	0.071	0.071	0.000	0.000	0.000	0.000
152	A	165	ALA	0	0.011	0.013	48.344	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	166	GLU	-1	-0.811	-0.901	48.247	0.061	0.061	0.000	0.000	0.000	0.000
154	A	167	GLN	0	-0.065	-0.055	46.637	0.002	0.002	0.000	0.000	0.000	0.000
155	A	168	VAL	0	-0.026	-0.027	42.888	0.003	0.003	0.000	0.000	0.000	0.000
156	A	169	VAL	0	-0.027	-0.016	41.404	0.006	0.006	0.000	0.000	0.000	0.000
157	A	170	GLY	0	0.021	0.032	43.911	0.000	0.000	0.000	0.000	0.000	0.000
158	A	171	LYS	1	0.873	0.931	45.658	-0.062	-0.062	0.000	0.000	0.000	0.000
159	A	172	GLY	0	0.045	0.011	45.970	0.001	0.001	0.000	0.000	0.000	0.000
160	A	173	VAL	0	-0.011	0.012	45.457	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	174	LEU	0	-0.027	0.004	44.757	0.004	0.004	0.000	0.000	0.000	0.000
162	A	175	VAL	0	0.041	0.021	43.154	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	176	LYS	1	0.875	0.929	43.590	-0.069	-0.069	0.000	0.000	0.000	0.000
164	A	177	ALA	0	0.028	0.038	40.339	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	178	HIS	0	0.031	0.000	38.853	0.004	0.004	0.000	0.000	0.000	0.000
166	A	179	ALA	0	-0.021	-0.007	41.854	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	180	ASN	0	-0.018	-0.031	38.328	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	181	PRO	0	0.011	-0.003	35.947	0.003	0.003	0.000	0.000	0.000	0.000
169	A	182	VAL	0	-0.007	-0.007	34.644	0.005	0.005	0.000	0.000	0.000	0.000
170	A	183	LYS	1	0.846	0.929	27.870	-0.153	-0.153	0.000	0.000	0.000	0.000
171	A	184	MET	0	-0.018	-0.010	27.520	0.008	0.008	0.000	0.000	0.000	0.000
172	A	185	VAL	0	0.024	0.001	31.121	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	186	ARG	1	0.821	0.899	25.773	-0.232	-0.232	0.000	0.000	0.000	0.000
174	A	187	LEU	0	0.011	0.029	32.461	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	188	ASN	0	-0.032	-0.027	33.184	0.014	0.014	0.000	0.000	0.000	0.000
176	A	189	ARG	1	0.926	0.956	28.831	-0.237	-0.237	0.000	0.000	0.000	0.000
177	A	190	LYS	1	0.934	0.978	34.906	-0.127	-0.127	0.000	0.000	0.000	0.000
178	A	191	GLY	0	0.052	0.025	37.816	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	192	ASP	-1	-0.834	-0.897	38.681	0.119	0.119	0.000	0.000	0.000	0.000
180	A	193	MET	0	-0.023	-0.009	39.329	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	194	VAL	0	0.011	0.008	36.380	0.009	0.009	0.000	0.000	0.000	0.000
182	A	195	ALA	0	-0.019	0.003	34.221	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	196	THR	0	-0.011	-0.014	35.113	0.003	0.003	0.000	0.000	0.000	0.000
184	A	197	CYS	0	0.020	0.018	32.417	0.002	0.002	0.000	0.000	0.000	0.000
185	A	198	SER	0	0.059	0.027	35.055	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	199	GLN	0	0.016	-0.002	31.639	0.014	0.014	0.000	0.000	0.000	0.000
187	A	200	ASP	-1	-0.831	-0.895	33.138	0.092	0.092	0.000	0.000	0.000	0.000
188	A	201	GLY	0	0.055	0.036	33.095	0.003	0.003	0.000	0.000	0.000	0.000
189	A	202	THR	0	-0.043	-0.030	34.074	0.005	0.005	0.000	0.000	0.000	0.000
190	A	203	LEU	0	-0.032	-0.016	37.157	0.000	0.000	0.000	0.000	0.000	0.000
191	A	204	ILE	0	-0.014	-0.005	33.745	0.004	0.004	0.000	0.000	0.000	0.000
192	A	205	ARG	1	0.792	0.888	37.400	-0.093	-0.093	0.000	0.000	0.000	0.000
193	A	206	VAL	0	0.012	0.001	38.286	0.008	0.008	0.000	0.000	0.000	0.000
194	A	207	PHE	0	-0.002	0.002	40.453	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	208	GLN	0	0.002	-0.007	41.746	0.005	0.005	0.000	0.000	0.000	0.000
196	A	209	THR	0	-0.076	-0.049	40.047	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	210	ASP	-1	-0.881	-0.920	43.246	0.092	0.092	0.000	0.000	0.000	0.000
198	A	211	ASN	0	0.008	-0.022	46.825	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	212	GLY	0	0.012	0.008	45.079	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	213	VAL	0	-0.044	-0.014	46.160	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	214	LEU	0	-0.024	-0.020	43.723	0.005	0.005	0.000	0.000	0.000	0.000
202	A	215	VAL	0	0.009	0.013	43.498	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	216	ARG	1	0.848	0.900	41.921	-0.104	-0.104	0.000	0.000	0.000	0.000
204	A	217	GLU	-1	-0.780	-0.866	41.826	0.092	0.092	0.000	0.000	0.000	0.000
205	A	218	PHE	0	0.016	0.023	38.010	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	219	ARG	1	0.932	0.969	39.366	-0.096	-0.096	0.000	0.000	0.000	0.000
207	A	220	ARG	1	0.856	0.946	31.694	-0.140	-0.140	0.000	0.000	0.000	0.000
208	A	221	GLY	0	0.009	-0.010	35.781	0.004	0.004	0.000	0.000	0.000	0.000
209	A	222	LEU	0	-0.040	-0.019	37.177	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	223	ASP	-1	-0.802	-0.882	34.641	0.112	0.112	0.000	0.000	0.000	0.000
211	A	224	ARG	1	0.889	0.937	34.942	-0.074	-0.074	0.000	0.000	0.000	0.000
212	A	225	THR	0	-0.057	-0.017	29.906	0.001	0.001	0.000	0.000	0.000	0.000
213	A	226	SER	0	-0.050	-0.054	26.857	0.001	0.001	0.000	0.000	0.000	0.000
214	A	227	ILE	0	-0.030	-0.038	27.653	0.010	0.010	0.000	0.000	0.000	0.000
215	A	228	ILE	0	-0.036	-0.009	21.657	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	229	ASP	-1	-0.680	-0.827	23.584	0.330	0.330	0.000	0.000	0.000	0.000
217	A	230	MET	0	-0.060	-0.031	25.709	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	231	ARG	1	0.863	0.912	23.416	-0.309	-0.309	0.000	0.000	0.000	0.000
219	A	232	TRP	0	-0.001	0.012	29.155	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	233	SER	0	-0.019	-0.021	31.113	0.013	0.013	0.000	0.000	0.000	0.000
221	A	234	PRO	0	-0.045	-0.035	31.135	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	235	ASP	-1	-0.757	-0.835	33.557	0.157	0.157	0.000	0.000	0.000	0.000
223	A	236	GLY	0	-0.053	-0.020	35.861	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	237	SER	0	-0.010	-0.021	37.221	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	238	LYS	1	0.842	0.899	34.632	-0.157	-0.157	0.000	0.000	0.000	0.000
226	A	239	LEU	0	-0.022	0.000	32.298	0.008	0.008	0.000	0.000	0.000	0.000
227	A	240	ALA	0	0.000	0.008	28.435	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	241	VAL	0	-0.010	-0.019	28.891	0.000	0.000	0.000	0.000	0.000	0.000
229	A	242	VAL	0	0.035	0.034	23.327	0.000	0.000	0.000	0.000	0.000	0.000
230	A	243	SER	0	0.009	0.012	26.669	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	244	ASP	-1	-0.733	-0.840	24.443	0.185	0.185	0.000	0.000	0.000	0.000
232	A	245	LYS	1	0.835	0.896	25.171	-0.131	-0.131	0.000	0.000	0.000	0.000
233	A	246	TRP	0	-0.018	-0.008	20.700	0.018	0.018	0.000	0.000	0.000	0.000
234	A	247	THR	0	-0.070	-0.032	24.858	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	248	LEU	0	0.003	0.000	25.413	0.001	0.001	0.000	0.000	0.000	0.000
236	A	249	HIS	0	-0.040	-0.039	27.758	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	250	VAL	0	0.051	0.008	30.702	0.014	0.014	0.000	0.000	0.000	0.000
238	A	251	PHE	0	0.007	0.005	33.196	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	252	GLU	-1	-0.776	-0.880	36.511	0.144	0.144	0.000	0.000	0.000	0.000
240	A	253	VAL	0	0.009	0.029	38.211	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	254	PHE	0	-0.005	0.000	40.924	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	255	ASN	0	0.036	0.016	41.353	0.005	0.005	0.000	0.000	0.000	0.000
243	A	276	GLU	-1	-0.951	-0.978	42.145	0.108	0.108	0.000	0.000	0.000	0.000
244	A	277	TRP	0	0.009	-0.018	39.266	0.004	0.004	0.000	0.000	0.000	0.000
245	A	278	SER	0	-0.038	-0.023	34.950	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	279	ILE	0	0.017	0.022	36.263	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	280	CYS	0	-0.027	0.001	32.756	0.004	0.004	0.000	0.000	0.000	0.000
248	A	281	ASN	0	-0.019	-0.010	31.879	0.004	0.004	0.000	0.000	0.000	0.000
249	A	282	PHE	0	0.029	0.015	24.721	0.003	0.003	0.000	0.000	0.000	0.000
250	A	283	LYS	1	0.963	0.989	26.917	-0.145	-0.145	0.000	0.000	0.000	0.000
251	A	284	LEU	0	0.027	0.025	21.916	0.010	0.010	0.000	0.000	0.000	0.000
252	A	285	LYS	1	0.963	0.986	19.896	-0.306	-0.306	0.000	0.000	0.000	0.000
253	A	286	VAL	0	0.001	0.022	18.055	0.069	0.069	0.000	0.000	0.000	0.000
254	A	287	SER	0	0.000	-0.006	13.831	-0.033	-0.033	0.000	0.000	0.000	0.000
255	A	288	LYS	1	1.015	0.985	16.636	-0.099	-0.099	0.000	0.000	0.000	0.000
256	A	289	GLY	0	0.012	0.017	13.313	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	290	SER	0	-0.047	-0.015	14.362	0.082	0.082	0.000	0.000	0.000	0.000
258	A	291	ASN	0	0.021	-0.001	15.768	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	292	ASP	-1	-0.754	-0.860	16.938	0.423	0.423	0.000	0.000	0.000	0.000
260	A	293	CYS	0	-0.102	-0.035	17.201	0.054	0.054	0.000	0.000	0.000	0.000
261	A	294	LYS	1	0.861	0.921	18.791	-0.482	-0.482	0.000	0.000	0.000	0.000
262	A	295	ILE	0	-0.027	-0.013	20.539	0.038	0.038	0.000	0.000	0.000	0.000
263	A	296	ALA	0	0.022	0.014	22.407	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	297	TRP	0	-0.024	-0.008	24.278	0.008	0.008	0.000	0.000	0.000	0.000
265	A	298	ILE	0	-0.034	-0.016	23.902	0.002	0.002	0.000	0.000	0.000	0.000
266	A	299	SER	0	-0.014	-0.018	27.061	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	300	ASP	-1	-0.817	-0.918	30.780	0.190	0.190	0.000	0.000	0.000	0.000
268	A	301	THR	0	-0.027	-0.018	32.282	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	302	GLY	0	0.014	0.019	28.524	0.001	0.001	0.000	0.000	0.000	0.000
270	A	303	LEU	0	-0.026	-0.002	25.706	0.002	0.002	0.000	0.000	0.000	0.000
271	A	304	VAL	0	0.011	-0.008	19.631	0.014	0.014	0.000	0.000	0.000	0.000
272	A	305	ILE	0	-0.021	0.001	19.185	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	306	VAL	0	0.021	0.013	14.671	0.058	0.058	0.000	0.000	0.000	0.000
274	A	307	TRP	0	-0.049	-0.052	13.836	-0.079	-0.079	0.000	0.000	0.000	0.000
275	A	308	PRO	0	0.049	0.033	12.106	0.243	0.243	0.000	0.000	0.000	0.000
276	A	309	ASN	0	-0.015	-0.029	9.894	0.380	0.380	0.000	0.000	0.000	0.000
277	A	310	ARG	1	0.817	0.896	8.657	-0.388	-0.388	0.000	0.000	0.000	0.000
278	A	311	ARG	1	0.884	0.955	5.488	-3.418	-3.418	0.000	0.000	0.000	0.000
279	A	312	LEU	0	0.001	-0.011	9.493	-0.030	-0.030	0.000	0.000	0.000	0.000
280	A	313	ALA	0	0.010	0.020	12.721	-0.078	-0.078	0.000	0.000	0.000	0.000
281	A	314	ASP	-1	-0.806	-0.883	16.181	0.527	0.527	0.000	0.000	0.000	0.000
282	A	315	THR	0	0.002	0.001	19.381	-0.021	-0.021	0.000	0.000	0.000	0.000
283	A	316	PHE	0	-0.005	-0.027	22.301	-0.019	-0.019	0.000	0.000	0.000	0.000
284	A	317	LYS	1	0.865	0.936	25.789	-0.194	-0.194	0.000	0.000	0.000	0.000
285	A	318	LEU	0	-0.017	-0.021	29.349	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	319	ASN	0	-0.035	-0.012	32.255	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	320	TYR	0	0.033	0.003	35.137	0.001	0.001	0.000	0.000	0.000	0.000
288	A	321	ASN	0	0.006	0.009	38.842	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	322	ASP	-1	-0.911	-0.962	41.769	0.105	0.105	0.000	0.000	0.000	0.000
290	A	323	ASP	-1	-0.941	-0.964	44.900	0.083	0.083	0.000	0.000	0.000	0.000
291	A	324	GLU	-1	-0.972	-0.994	44.259	0.086	0.086	0.000	0.000	0.000	0.000
292	A	325	HIS	0	-0.047	-0.006	44.408	0.002	0.002	0.000	0.000	0.000	0.000
293	A	326	VAL	0	-0.012	0.003	40.619	0.002	0.002	0.000	0.000	0.000	0.000
294	A	327	TRP	0	0.002	-0.015	36.382	0.010	0.010	0.000	0.000	0.000	0.000
295	A	328	TRP	0	-0.008	-0.026	33.202	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	329	LEU	0	-0.002	-0.001	28.780	0.008	0.008	0.000	0.000	0.000	0.000
297	A	330	GLN	0	-0.001	0.002	28.485	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	331	LEU	0	-0.044	-0.018	21.138	0.013	0.013	0.000	0.000	0.000	0.000
299	A	332	ASN	0	-0.013	-0.005	24.986	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	333	GLN	0	0.032	0.014	20.402	0.022	0.022	0.000	0.000	0.000	0.000
301	A	334	ARG	1	0.795	0.888	15.766	-0.579	-0.579	0.000	0.000	0.000	0.000
302	A	335	ASN	0	-0.009	0.004	15.365	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	336	GLU	-1	-0.874	-0.936	9.306	1.401	1.401	0.000	0.000	0.000	0.000
304	A	337	ILE	0	-0.065	-0.033	9.658	-0.081	-0.081	0.000	0.000	0.000	0.000
305	A	338	PRO	0	0.031	0.025	7.626	-0.187	-0.187	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:SER)