FMO DATABASE

FMODB ID: VQ5Y1

Calculation Name: 2QV2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QV2

Chain ID: A

ChEMBL ID:

UniProt ID: Q01968

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4355492.637993
FMO2-HF: Nuclear repulsion	4230141.709526
FMO2-HF: Total energy	-125350.928467
FMO2-MP2: Total energy	-125712.850156

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:9:SER)

Summations of interaction energy for fragment #1(A:9: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.
-14.126	-9.205	3.478	-3.997	-4.402	-0.035

Interaction energy analysis for fragmet #1(A:9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.016

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	11	ARG	1	0.932	0.959	3.798	0.232	2.031	-0.018	-0.950	-0.832	0.003
4	A	12	GLU	-1	-0.877	-0.911	6.285	0.262	0.262	0.000	0.000	0.000	0.000
5	A	13	PHE	0	-0.047	-0.030	5.870	0.014	0.014	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.010	-0.001	11.258	-0.015	-0.015	0.000	0.000	0.000	0.000
7	A	15	PHE	0	0.012	0.017	12.961	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	16	GLU	-1	-0.935	-0.980	16.818	0.087	0.087	0.000	0.000	0.000	0.000
9	A	17	ASN	0	-0.075	-0.043	19.699	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	18	VAL	0	0.051	0.068	21.073	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	19	LYS	1	0.870	0.901	22.754	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	20	PHE	0	0.011	-0.019	25.520	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	21	ARG	1	0.887	0.957	26.864	0.012	0.012	0.000	0.000	0.000	0.000
14	A	22	GLN	0	0.037	0.036	22.809	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.060	-0.025	19.092	0.005	0.005	0.000	0.000	0.000	0.000
16	A	24	GLN	0	0.008	0.005	17.026	0.000	0.000	0.000	0.000	0.000	0.000
17	A	25	LYS	1	0.885	0.943	13.769	0.182	0.182	0.000	0.000	0.000	0.000
18	A	26	GLU	-1	-0.849	-0.920	10.053	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	27	LYS	1	0.874	0.944	8.387	0.710	0.710	0.000	0.000	0.000	0.000
20	A	28	PHE	0	-0.032	-0.028	3.589	-0.276	-0.028	0.004	-0.047	-0.205	0.000
21	A	29	GLN	0	0.038	0.037	2.054	-12.287	-10.604	3.371	-2.444	-2.609	-0.033
22	A	30	ILE	0	-0.003	0.000	3.124	-0.590	0.601	0.121	-0.556	-0.756	-0.005
23	A	31	SER	0	0.038	0.028	5.301	-0.377	-0.377	0.000	0.000	0.000	0.000
24	A	32	ASN	0	-0.067	-0.029	6.460	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	43	ILE	0	0.028	0.008	13.388	0.003	0.003	0.000	0.000	0.000	0.000
26	A	44	PRO	0	-0.106	-0.054	14.059	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	45	LYS	1	0.968	0.966	16.530	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	46	LEU	0	-0.030	0.011	17.563	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	47	ASN	0	0.029	0.013	20.475	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	48	ASP	-1	-0.825	-0.937	23.567	0.054	0.054	0.000	0.000	0.000	0.000
31	A	49	SER	0	-0.052	-0.032	24.624	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	50	GLN	0	-0.113	-0.079	23.263	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	51	TYR	0	-0.022	0.015	17.480	0.018	0.018	0.000	0.000	0.000	0.000
34	A	52	CYS	0	0.051	0.058	18.472	0.009	0.009	0.000	0.000	0.000	0.000
35	A	53	LYS	1	0.827	0.925	20.040	-0.088	-0.088	0.000	0.000	0.000	0.000
36	A	54	PRO	0	0.064	0.019	21.298	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	55	TRP	0	-0.088	-0.041	19.008	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	56	LEU	0	-0.004	-0.018	15.276	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	57	ARG	1	0.863	0.935	16.203	0.063	0.063	0.000	0.000	0.000	0.000
40	A	58	ALA	0	-0.003	-0.006	13.238	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	59	GLU	-1	-0.961	-0.956	13.826	-0.094	-0.094	0.000	0.000	0.000	0.000
42	A	60	PRO	0	-0.013	-0.013	12.184	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	61	PHE	0	0.009	-0.019	12.668	0.015	0.015	0.000	0.000	0.000	0.000
44	A	62	GLU	-1	-0.966	-1.007	14.588	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	63	GLY	0	0.039	0.035	15.224	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	64	TYR	0	-0.091	-0.041	15.474	0.027	0.027	0.000	0.000	0.000	0.000
47	A	65	LEU	0	0.038	0.019	10.256	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	66	GLU	-1	-0.971	-0.962	14.117	-0.143	-0.143	0.000	0.000	0.000	0.000
49	A	67	PRO	0	-0.055	0.010	13.898	0.000	0.000	0.000	0.000	0.000	0.000
50	A	68	ASN	0	-0.015	-0.030	10.818	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	69	GLU	-1	-0.850	-0.939	9.480	-0.426	-0.426	0.000	0.000	0.000	0.000
52	A	70	THR	0	0.033	-0.010	6.352	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	71	VAL	0	0.011	0.000	7.874	0.061	0.061	0.000	0.000	0.000	0.000
54	A	72	ASP	-1	-0.965	-0.999	7.450	-1.543	-1.543	0.000	0.000	0.000	0.000
55	A	73	ILE	0	0.003	0.010	7.098	0.187	0.187	0.000	0.000	0.000	0.000
56	A	74	SER	0	-0.070	-0.043	8.370	-0.112	-0.112	0.000	0.000	0.000	0.000
57	A	75	LEU	0	-0.017	-0.001	9.473	0.079	0.079	0.000	0.000	0.000	0.000
58	A	76	ASP	-1	-0.776	-0.894	12.335	-0.155	-0.155	0.000	0.000	0.000	0.000
59	A	77	VAL	0	0.027	0.024	15.891	0.022	0.022	0.000	0.000	0.000	0.000
60	A	78	TYR	0	-0.004	-0.029	18.788	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	79	VAL	0	0.051	0.049	22.421	0.004	0.004	0.000	0.000	0.000	0.000
62	A	80	SER	0	0.014	0.001	25.479	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	81	LYS	1	0.930	0.948	28.475	0.010	0.010	0.000	0.000	0.000	0.000
64	A	82	ASP	-1	-0.888	-0.935	29.792	0.008	0.008	0.000	0.000	0.000	0.000
65	A	83	SER	0	-0.063	-0.037	27.032	0.003	0.003	0.000	0.000	0.000	0.000
66	A	84	VAL	0	-0.009	-0.003	29.011	0.003	0.003	0.000	0.000	0.000	0.000
67	A	85	THR	0	0.005	0.002	30.455	0.003	0.003	0.000	0.000	0.000	0.000
68	A	86	ILE	0	0.025	0.019	28.320	0.000	0.000	0.000	0.000	0.000	0.000
69	A	87	LEU	0	0.026	0.016	25.376	0.001	0.001	0.000	0.000	0.000	0.000
70	A	88	ASN	0	-0.071	-0.015	29.278	0.002	0.002	0.000	0.000	0.000	0.000
71	A	89	SER	0	-0.057	-0.021	32.090	0.002	0.002	0.000	0.000	0.000	0.000
72	A	90	GLY	0	0.032	0.011	30.460	0.001	0.001	0.000	0.000	0.000	0.000
73	A	91	GLU	-1	-0.969	-0.962	30.004	0.039	0.039	0.000	0.000	0.000	0.000
74	A	92	ASP	-1	-0.858	-0.919	25.555	0.065	0.065	0.000	0.000	0.000	0.000
75	A	93	LYS	1	0.886	0.924	24.359	-0.059	-0.059	0.000	0.000	0.000	0.000
76	A	94	ILE	0	-0.038	0.019	20.359	0.001	0.001	0.000	0.000	0.000	0.000
77	A	95	GLU	-1	-0.967	-0.998	19.570	0.115	0.115	0.000	0.000	0.000	0.000
78	A	96	ASP	-1	-0.810	-0.934	17.855	0.114	0.114	0.000	0.000	0.000	0.000
79	A	97	ILE	0	-0.041	-0.010	16.145	0.027	0.027	0.000	0.000	0.000	0.000
80	A	98	LEU	0	0.056	0.031	13.019	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	99	VAL	0	-0.013	-0.027	14.237	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	100	LEU	0	-0.009	0.014	9.303	0.032	0.032	0.000	0.000	0.000	0.000
83	A	109	PHE	0	-0.043	-0.037	12.145	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	110	LEU	0	-0.012	0.006	8.633	0.061	0.061	0.000	0.000	0.000	0.000
85	A	111	THR	0	-0.001	-0.018	11.281	-0.051	-0.051	0.000	0.000	0.000	0.000
86	A	112	ILE	0	-0.014	0.005	12.206	0.041	0.041	0.000	0.000	0.000	0.000
87	A	113	SER	0	0.015	0.003	14.656	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	114	GLY	0	0.098	0.052	17.020	0.001	0.001	0.000	0.000	0.000	0.000
89	A	115	ASN	0	-0.033	-0.032	19.558	0.002	0.002	0.000	0.000	0.000	0.000
90	A	116	TYR	0	0.034	-0.016	23.103	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	117	LEU	0	-0.086	-0.030	25.398	0.000	0.000	0.000	0.000	0.000	0.000
92	A	118	PRO	0	0.036	0.012	28.197	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	119	SER	0	0.022	0.017	31.386	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	120	CYS	0	-0.076	-0.038	33.286	0.001	0.001	0.000	0.000	0.000	0.000
95	A	121	PHE	0	0.006	-0.004	33.977	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	122	GLY	0	0.082	0.037	34.261	0.001	0.001	0.000	0.000	0.000	0.000
97	A	123	THR	0	-0.037	-0.016	35.889	0.003	0.003	0.000	0.000	0.000	0.000
98	A	124	SER	0	0.011	0.003	38.321	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	125	LEU	0	0.078	0.018	41.876	0.000	0.000	0.000	0.000	0.000	0.000
100	A	126	GLU	-1	-0.872	-0.947	44.791	0.010	0.010	0.000	0.000	0.000	0.000
101	A	127	ALA	0	0.002	0.006	41.766	0.000	0.000	0.000	0.000	0.000	0.000
102	A	128	LEU	0	0.060	0.029	39.717	0.000	0.000	0.000	0.000	0.000	0.000
103	A	129	CYS	0	-0.111	-0.040	43.489	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	130	ARG	1	0.868	0.923	45.918	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	131	MET	0	0.015	0.093	38.998	0.001	0.001	0.000	0.000	0.000	0.000
106	A	132	LYS	1	0.898	0.943	44.654	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	133	ARG	1	0.873	0.933	42.031	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	134	PRO	0	0.011	0.035	38.435	0.000	0.000	0.000	0.000	0.000	0.000
109	A	135	ILE	0	0.030	-0.040	34.986	0.001	0.001	0.000	0.000	0.000	0.000
110	A	136	ARG	1	0.823	0.916	30.313	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	137	GLU	-1	-0.860	-0.912	34.907	0.012	0.012	0.000	0.000	0.000	0.000
112	A	138	VAL	0	0.008	0.006	34.167	0.002	0.002	0.000	0.000	0.000	0.000
113	A	139	PRO	0	-0.008	0.011	35.982	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	140	VAL	0	0.050	0.001	38.564	0.001	0.001	0.000	0.000	0.000	0.000
115	A	141	THR	0	0.054	0.008	40.094	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	142	LYS	1	0.910	0.955	35.685	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	143	LEU	0	-0.027	-0.011	39.375	0.000	0.000	0.000	0.000	0.000	0.000
118	A	144	ILE	0	-0.053	-0.016	42.895	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	145	ASP	-1	-0.945	-0.964	46.056	0.018	0.018	0.000	0.000	0.000	0.000
120	A	146	LEU	0	-0.078	-0.036	48.237	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	147	GLU	-1	-0.911	-0.960	48.503	0.024	0.024	0.000	0.000	0.000	0.000
122	A	148	GLU	-1	-0.955	-0.967	47.050	0.022	0.022	0.000	0.000	0.000	0.000
123	A	149	ASP	-1	-0.880	-0.952	50.941	0.018	0.018	0.000	0.000	0.000	0.000
124	A	150	SER	0	0.094	0.033	51.676	0.000	0.000	0.000	0.000	0.000	0.000
125	A	151	PHE	0	-0.134	-0.071	52.745	0.001	0.001	0.000	0.000	0.000	0.000
126	A	152	LEU	0	0.005	0.020	52.206	0.000	0.000	0.000	0.000	0.000	0.000
127	A	153	GLU	-1	-0.960	-0.988	47.475	0.026	0.026	0.000	0.000	0.000	0.000
128	A	154	LYS	1	0.804	0.896	50.392	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	155	GLU	-1	-0.836	-0.918	51.719	0.021	0.021	0.000	0.000	0.000	0.000
130	A	156	LYS	1	0.902	0.987	43.869	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	157	SER	0	0.030	-0.009	44.651	0.001	0.001	0.000	0.000	0.000	0.000
132	A	158	LEU	0	-0.021	-0.012	39.667	0.000	0.000	0.000	0.000	0.000	0.000
133	A	159	LEU	0	-0.017	-0.010	39.017	0.002	0.002	0.000	0.000	0.000	0.000
134	A	160	GLN	0	-0.068	-0.026	41.279	0.000	0.000	0.000	0.000	0.000	0.000
135	A	161	MET	0	0.032	0.029	38.160	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	170	GLU	-1	-0.913	-0.961	51.679	0.013	0.013	0.000	0.000	0.000	0.000
137	A	171	ARG	1	0.920	0.955	52.748	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	172	PRO	0	-0.012	0.001	50.776	0.000	0.000	0.000	0.000	0.000	0.000
139	A	173	LEU	0	-0.010	-0.018	47.561	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	174	GLN	0	-0.055	-0.044	51.395	0.000	0.000	0.000	0.000	0.000	0.000
141	A	175	VAL	0	-0.001	-0.008	48.445	0.000	0.000	0.000	0.000	0.000	0.000
142	A	176	PRO	0	0.002	0.017	44.275	0.000	0.000	0.000	0.000	0.000	0.000
143	A	177	LYS	1	0.872	0.915	42.173	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	178	GLU	-1	-0.739	-0.883	39.955	0.007	0.007	0.000	0.000	0.000	0.000
145	A	179	ILE	0	0.011	-0.002	42.827	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	180	TRP	0	-0.053	-0.025	44.710	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	181	LEU	0	0.020	0.008	42.740	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	182	LEU	0	0.008	0.014	40.141	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	183	VAL	0	-0.022	-0.017	44.325	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	184	ASP	-1	-0.884	-0.940	47.731	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	185	HIS	0	0.071	0.043	44.075	0.001	0.001	0.000	0.000	0.000	0.000
152	A	186	LEU	0	-0.013	-0.015	44.715	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	187	PHE	0	-0.052	-0.029	48.146	0.000	0.000	0.000	0.000	0.000	0.000
154	A	188	LYS	1	0.839	0.916	50.237	0.003	0.003	0.000	0.000	0.000	0.000
155	A	189	TYR	0	-0.003	0.004	47.507	0.000	0.000	0.000	0.000	0.000	0.000
156	A	190	ALA	0	-0.001	0.001	47.357	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	191	CYS	0	-0.030	-0.004	49.391	0.000	0.000	0.000	0.000	0.000	0.000
158	A	192	HIS	0	-0.023	-0.006	52.395	0.000	0.000	0.000	0.000	0.000	0.000
159	A	193	GLN	0	-0.052	-0.005	46.303	0.000	0.000	0.000	0.000	0.000	0.000
160	A	194	GLU	-1	-0.881	-0.944	49.027	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	195	ASP	-1	-0.873	-0.935	46.544	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	196	LEU	0	0.030	0.008	45.832	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	197	PHE	0	-0.076	-0.057	44.456	0.001	0.001	0.000	0.000	0.000	0.000
164	A	198	GLN	0	-0.058	-0.024	44.973	0.001	0.001	0.000	0.000	0.000	0.000
165	A	199	THR	0	-0.012	-0.005	41.099	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	200	PRO	0	-0.061	-0.011	36.915	0.001	0.001	0.000	0.000	0.000	0.000
167	A	201	GLY	0	0.046	0.010	37.649	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	202	MET	0	-0.010	-0.003	32.988	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	203	GLN	0	0.064	0.003	28.696	0.003	0.003	0.000	0.000	0.000	0.000
170	A	204	GLU	-1	-0.911	-0.955	27.030	-0.044	-0.044	0.000	0.000	0.000	0.000
171	A	205	GLU	-1	-0.819	-0.888	30.181	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	206	LEU	0	-0.046	-0.016	32.330	0.004	0.004	0.000	0.000	0.000	0.000
173	A	207	GLN	0	0.045	0.038	27.544	0.003	0.003	0.000	0.000	0.000	0.000
174	A	208	GLN	0	-0.027	-0.015	30.709	0.003	0.003	0.000	0.000	0.000	0.000
175	A	209	ILE	0	0.015	0.010	32.532	0.004	0.004	0.000	0.000	0.000	0.000
176	A	210	ILE	0	-0.003	0.004	31.612	0.003	0.003	0.000	0.000	0.000	0.000
177	A	211	ASP	-1	-0.748	-0.884	29.189	0.003	0.003	0.000	0.000	0.000	0.000
178	A	212	CYS	0	-0.114	-0.026	32.545	0.003	0.003	0.000	0.000	0.000	0.000
179	A	213	LEU	0	0.017	-0.018	35.901	0.002	0.002	0.000	0.000	0.000	0.000
180	A	214	ASP	-1	-0.769	-0.866	32.872	0.009	0.009	0.000	0.000	0.000	0.000
181	A	215	THR	0	-0.078	-0.056	32.731	0.003	0.003	0.000	0.000	0.000	0.000
182	A	216	SER	0	-0.029	-0.021	36.025	0.000	0.000	0.000	0.000	0.000	0.000
183	A	217	ILE	0	-0.032	-0.024	39.317	0.000	0.000	0.000	0.000	0.000	0.000
184	A	218	PRO	0	-0.050	-0.025	40.234	0.000	0.000	0.000	0.000	0.000	0.000
185	A	219	GLU	-1	-0.911	-0.947	42.289	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	220	THR	0	-0.031	-0.033	42.691	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	221	ILE	0	-0.040	0.000	39.574	0.000	0.000	0.000	0.000	0.000	0.000
188	A	222	PRO	0	-0.004	0.003	36.364	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	223	GLY	0	0.055	0.017	38.047	0.000	0.000	0.000	0.000	0.000	0.000
190	A	224	SER	0	-0.007	0.002	38.698	0.002	0.002	0.000	0.000	0.000	0.000
191	A	225	ASN	0	0.024	-0.022	41.110	0.001	0.001	0.000	0.000	0.000	0.000
192	A	226	HIS	0	0.032	0.026	40.887	0.002	0.002	0.000	0.000	0.000	0.000
193	A	227	SER	0	-0.003	-0.040	37.070	0.000	0.000	0.000	0.000	0.000	0.000
194	A	228	VAL	0	-0.003	0.004	38.721	0.001	0.001	0.000	0.000	0.000	0.000
195	A	229	ALA	0	-0.023	-0.012	40.934	0.002	0.002	0.000	0.000	0.000	0.000
196	A	230	GLU	-1	-0.857	-0.940	36.001	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	231	ALA	0	0.016	0.017	37.255	0.002	0.002	0.000	0.000	0.000	0.000
198	A	232	LEU	0	-0.003	0.003	38.216	0.002	0.002	0.000	0.000	0.000	0.000
199	A	233	LEU	0	-0.026	-0.016	40.102	0.002	0.002	0.000	0.000	0.000	0.000
200	A	234	ILE	0	0.025	-0.001	33.982	0.002	0.002	0.000	0.000	0.000	0.000
201	A	235	PHE	0	-0.026	-0.015	37.383	0.002	0.002	0.000	0.000	0.000	0.000
202	A	236	LEU	0	-0.079	-0.050	39.005	0.002	0.002	0.000	0.000	0.000	0.000
203	A	237	GLU	-1	-0.936	-0.981	36.141	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	238	ALA	0	-0.003	0.003	35.232	0.001	0.001	0.000	0.000	0.000	0.000
205	A	239	LEU	0	-0.057	-0.015	36.917	0.002	0.002	0.000	0.000	0.000	0.000
206	A	240	PRO	0	-0.020	-0.004	38.022	0.000	0.000	0.000	0.000	0.000	0.000
207	A	241	GLU	-1	-0.868	-0.937	39.748	0.010	0.010	0.000	0.000	0.000	0.000
208	A	242	PRO	0	0.000	0.007	43.495	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	243	VAL	0	0.048	0.018	45.018	0.001	0.001	0.000	0.000	0.000	0.000
210	A	244	ILE	0	-0.068	-0.024	47.698	0.000	0.000	0.000	0.000	0.000	0.000
211	A	245	CYS	0	-0.009	-0.005	48.337	0.000	0.000	0.000	0.000	0.000	0.000
212	A	246	TYR	0	0.122	0.057	41.645	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	247	GLU	-1	-0.893	-0.943	48.617	0.008	0.008	0.000	0.000	0.000	0.000
214	A	248	LEU	0	-0.083	-0.058	51.774	0.000	0.000	0.000	0.000	0.000	0.000
215	A	249	TYR	0	0.032	0.013	49.275	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	250	GLN	0	0.001	-0.025	52.014	0.000	0.000	0.000	0.000	0.000	0.000
217	A	251	ARG	1	0.936	0.976	54.656	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	252	CYS	0	-0.034	0.012	54.462	0.000	0.000	0.000	0.000	0.000	0.000
219	A	253	LEU	0	0.066	0.036	52.540	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	254	ASP	-1	-0.845	-0.901	56.437	0.001	0.001	0.000	0.000	0.000	0.000
221	A	255	SER	0	-0.067	-0.059	59.633	0.000	0.000	0.000	0.000	0.000	0.000
222	A	256	ALA	0	-0.028	-0.002	57.795	0.000	0.000	0.000	0.000	0.000	0.000
223	A	257	TYR	0	0.008	-0.008	59.732	0.000	0.000	0.000	0.000	0.000	0.000
224	A	258	ASP	-1	-0.854	-0.925	63.049	0.000	0.000	0.000	0.000	0.000	0.000
225	A	259	PRO	0	0.082	0.016	62.723	0.000	0.000	0.000	0.000	0.000	0.000
226	A	260	ARG	1	0.917	0.951	63.591	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	261	ILE	0	-0.012	-0.003	62.801	0.000	0.000	0.000	0.000	0.000	0.000
228	A	262	CYS	0	0.015	0.029	59.617	0.000	0.000	0.000	0.000	0.000	0.000
229	A	263	ARG	1	0.946	0.981	59.836	0.001	0.001	0.000	0.000	0.000	0.000
230	A	264	GLN	0	-0.002	0.010	61.197	0.000	0.000	0.000	0.000	0.000	0.000
231	A	265	VAL	0	0.048	0.043	56.893	0.001	0.001	0.000	0.000	0.000	0.000
232	A	266	ILE	0	0.033	0.033	55.273	0.001	0.001	0.000	0.000	0.000	0.000
233	A	267	SER	0	-0.176	-0.122	57.288	0.000	0.000	0.000	0.000	0.000	0.000
234	A	268	GLN	0	-0.057	-0.036	57.841	0.000	0.000	0.000	0.000	0.000	0.000
235	A	269	LEU	0	-0.009	0.024	52.021	0.001	0.001	0.000	0.000	0.000	0.000
236	A	270	PRO	0	0.081	0.041	51.269	0.000	0.000	0.000	0.000	0.000	0.000
237	A	271	ARG	1	0.889	0.915	53.695	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	272	CYS	0	0.068	0.032	49.499	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	273	HIS	1	0.877	0.943	46.677	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	274	ARG	1	0.940	0.978	50.890	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	275	ASN	0	-0.045	-0.014	52.911	0.000	0.000	0.000	0.000	0.000	0.000
242	A	276	VAL	0	0.088	0.049	47.414	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	277	PHE	0	0.032	0.013	50.766	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	278	ARG	1	0.913	0.939	52.289	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	279	TYR	0	0.016	0.021	49.204	0.000	0.000	0.000	0.000	0.000	0.000
246	A	280	LEU	0	0.074	0.033	47.519	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	281	MET	0	-0.024	0.001	51.575	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	282	ALA	0	-0.081	-0.071	54.706	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	283	PHE	0	0.074	0.034	48.584	0.000	0.000	0.000	0.000	0.000	0.000
250	A	284	LEU	0	0.021	0.004	49.694	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	285	ARG	1	0.875	0.964	53.535	0.002	0.002	0.000	0.000	0.000	0.000
252	A	286	GLU	-1	-0.884	-0.940	55.518	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	287	LEU	0	0.057	0.026	50.155	0.000	0.000	0.000	0.000	0.000	0.000
254	A	288	LEU	0	-0.016	-0.002	54.836	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	289	LYS	1	0.779	0.905	57.360	0.004	0.004	0.000	0.000	0.000	0.000
256	A	290	PHE	0	0.019	0.008	56.208	0.000	0.000	0.000	0.000	0.000	0.000
257	A	291	SER	0	-0.020	0.007	56.069	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	292	GLU	-1	-0.998	-0.994	56.461	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	293	TYR	0	0.024	0.004	55.336	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	294	ASN	0	0.021	-0.001	51.543	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	295	SER	0	-0.004	0.003	51.487	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	296	VAL	0	-0.029	-0.011	50.586	0.000	0.000	0.000	0.000	0.000	0.000
263	A	297	ASN	0	0.043	0.007	52.999	0.001	0.001	0.000	0.000	0.000	0.000
264	A	298	ALA	0	0.053	0.009	54.018	0.000	0.000	0.000	0.000	0.000	0.000
265	A	299	ASN	0	0.020	0.010	53.897	0.001	0.001	0.000	0.000	0.000	0.000
266	A	300	MET	0	-0.036	0.037	49.375	0.001	0.001	0.000	0.000	0.000	0.000
267	A	301	ILE	0	0.077	0.032	49.491	0.000	0.000	0.000	0.000	0.000	0.000
268	A	302	ALA	0	-0.012	-0.019	49.923	0.000	0.000	0.000	0.000	0.000	0.000
269	A	303	THR	0	-0.074	-0.062	48.316	0.001	0.001	0.000	0.000	0.000	0.000
270	A	304	LEU	0	-0.021	-0.007	43.483	0.001	0.001	0.000	0.000	0.000	0.000
271	A	305	PHE	0	0.071	0.016	45.656	0.001	0.001	0.000	0.000	0.000	0.000
272	A	306	THR	0	-0.031	-0.020	47.127	0.001	0.001	0.000	0.000	0.000	0.000
273	A	307	SER	0	-0.070	-0.026	44.224	0.001	0.001	0.000	0.000	0.000	0.000
274	A	308	LEU	0	0.026	0.022	41.058	0.001	0.001	0.000	0.000	0.000	0.000
275	A	309	LEU	0	-0.045	-0.032	44.077	0.001	0.001	0.000	0.000	0.000	0.000
276	A	310	LEU	0	-0.062	-0.025	47.076	0.001	0.001	0.000	0.000	0.000	0.000
277	A	311	ARG	1	0.909	0.965	40.923	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	312	PRO	0	0.000	0.001	44.891	0.001	0.001	0.000	0.000	0.000	0.000
279	A	313	PRO	0	0.035	0.006	44.850	0.000	0.000	0.000	0.000	0.000	0.000
280	A	314	PRO	0	0.059	0.034	40.577	0.000	0.000	0.000	0.000	0.000	0.000
281	A	315	ASN	0	0.003	-0.004	42.420	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	316	LEU	0	-0.039	-0.016	43.355	0.000	0.000	0.000	0.000	0.000	0.000
283	A	317	MET	0	-0.027	-0.008	41.804	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	318	ALA	0	0.010	0.019	44.451	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	319	ARG	1	0.946	0.970	46.633	0.000	0.000	0.000	0.000	0.000	0.000
286	A	320	GLN	0	0.076	0.036	47.073	0.001	0.001	0.000	0.000	0.000	0.000
287	A	321	THR	0	-0.038	-0.017	48.905	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	322	PRO	0	0.070	0.023	52.174	0.000	0.000	0.000	0.000	0.000	0.000
289	A	323	SER	0	0.034	0.003	53.170	0.000	0.000	0.000	0.000	0.000	0.000
290	A	324	ASP	-1	-0.853	-0.925	52.711	0.000	0.000	0.000	0.000	0.000	0.000
291	A	325	ARG	1	0.887	0.946	46.878	0.006	0.006	0.000	0.000	0.000	0.000
292	A	326	GLN	0	0.021	0.006	52.233	0.000	0.000	0.000	0.000	0.000	0.000
293	A	327	ARG	1	0.863	0.948	55.485	0.001	0.001	0.000	0.000	0.000	0.000
294	A	328	ALA	0	0.050	0.014	51.251	0.000	0.000	0.000	0.000	0.000	0.000
295	A	329	ILE	0	-0.015	0.009	51.747	0.000	0.000	0.000	0.000	0.000	0.000
296	A	330	GLN	0	-0.006	-0.001	53.940	0.000	0.000	0.000	0.000	0.000	0.000
297	A	331	PHE	0	0.012	-0.011	54.093	0.000	0.000	0.000	0.000	0.000	0.000
298	A	332	LEU	0	-0.001	-0.003	50.762	0.000	0.000	0.000	0.000	0.000	0.000
299	A	333	LEU	0	0.015	0.009	55.274	0.000	0.000	0.000	0.000	0.000	0.000
300	A	334	GLY	0	-0.010	0.002	57.814	0.000	0.000	0.000	0.000	0.000	0.000
301	A	335	PHE	0	-0.075	-0.053	57.028	0.000	0.000	0.000	0.000	0.000	0.000
302	A	336	LEU	0	-0.028	-0.016	54.111	0.000	0.000	0.000	0.000	0.000	0.000
303	A	337	LEU	0	-0.006	0.001	58.541	0.000	0.000	0.000	0.000	0.000	0.000
304	A	338	GLY	0	-0.034	0.012	61.920	0.000	0.000	0.000	0.000	0.000	0.000
305	A	339	SER	0	-0.043	-0.023	63.901	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:SER)