FMO DATABASE

FMODB ID: G56V1

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	OptAll
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	-4365842.016053
FMO2-HF: Nuclear repulsion	4240487.501588
FMO2-HF: Total energy	-125354.514465
FMO2-MP2: Total energy	-125716.116293

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.
-17.816	-16.382	11.518	-6.715	-6.237	-0.056

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 : -0.047 / q_NPA : -0.032

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	0.927	0.961	3.869	-0.828	0.966	-0.019	-1.027	-0.748	0.002
4	A	12	GLU	-1	-0.821	-0.876	6.974	0.469	0.469	0.000	0.000	0.000	0.000
5	A	13	PHE	0	-0.040	-0.026	5.729	0.122	0.122	0.000	0.000	0.000	0.000
6	A	14	VAL	0	-0.013	-0.010	11.103	-0.065	-0.065	0.000	0.000	0.000	0.000
7	A	15	PHE	0	0.022	0.012	13.365	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	16	GLU	-1	-0.913	-0.965	17.001	0.173	0.173	0.000	0.000	0.000	0.000
9	A	17	ASN	0	-0.047	-0.028	19.432	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	18	VAL	0	0.026	0.044	20.482	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	19	LYS	1	0.857	0.903	22.420	-0.056	-0.056	0.000	0.000	0.000	0.000
12	A	20	PHE	0	0.006	-0.014	25.411	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	21	ARG	1	0.809	0.885	27.085	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	22	GLN	0	0.046	0.041	22.406	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.047	-0.018	18.805	0.008	0.008	0.000	0.000	0.000	0.000
16	A	24	GLN	0	-0.016	-0.022	16.898	0.013	0.013	0.000	0.000	0.000	0.000
17	A	25	LYS	1	0.795	0.871	13.292	0.112	0.112	0.000	0.000	0.000	0.000
18	A	26	GLU	-1	-0.744	-0.846	9.899	0.501	0.501	0.000	0.000	0.000	0.000
19	A	27	LYS	1	0.844	0.923	7.512	0.910	0.910	0.000	0.000	0.000	0.000
20	A	28	PHE	0	-0.006	-0.013	2.722	-0.485	0.277	0.127	-0.231	-0.657	0.000
21	A	29	GLN	0	-0.015	0.004	1.770	-14.123	-16.868	10.001	-4.164	-3.092	-0.043
22	A	30	ILE	0	0.004	0.008	2.523	-1.381	0.199	1.410	-1.287	-1.704	-0.015
23	A	31	SER	0	0.039	0.020	5.217	-0.738	-0.695	-0.001	-0.006	-0.036	0.000
24	A	32	ASN	0	-0.067	-0.036	6.591	0.162	0.162	0.000	0.000	0.000	0.000
25	A	43	ILE	0	0.014	-0.002	13.796	0.006	0.006	0.000	0.000	0.000	0.000
26	A	44	PRO	0	-0.099	-0.048	14.419	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	45	LYS	1	0.856	0.911	16.585	-0.087	-0.087	0.000	0.000	0.000	0.000
28	A	46	LEU	0	-0.003	0.010	18.251	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	47	ASN	0	0.019	-0.006	21.383	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	48	ASP	-1	-0.756	-0.871	23.758	0.113	0.113	0.000	0.000	0.000	0.000
31	A	49	SER	0	-0.082	-0.030	25.085	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	50	GLN	0	-0.031	-0.030	23.630	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	51	TYR	0	-0.046	-0.014	16.480	0.002	0.002	0.000	0.000	0.000	0.000
34	A	52	CYS	0	0.050	0.034	18.551	0.021	0.021	0.000	0.000	0.000	0.000
35	A	53	LYS	1	0.846	0.919	20.153	-0.194	-0.194	0.000	0.000	0.000	0.000
36	A	54	PRO	0	0.005	-0.007	21.260	0.000	0.000	0.000	0.000	0.000	0.000
37	A	55	TRP	0	-0.054	-0.021	18.753	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	56	LEU	0	0.006	-0.003	14.700	0.000	0.000	0.000	0.000	0.000	0.000
39	A	57	ARG	1	0.792	0.884	16.595	0.010	0.010	0.000	0.000	0.000	0.000
40	A	58	ALA	0	-0.008	0.000	12.398	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	59	GLU	-1	-0.890	-0.923	13.115	-0.074	-0.074	0.000	0.000	0.000	0.000
42	A	60	PRO	0	0.016	-0.010	12.044	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	61	PHE	0	-0.026	-0.022	12.482	0.029	0.029	0.000	0.000	0.000	0.000
44	A	62	GLU	-1	-0.890	-0.945	14.134	0.028	0.028	0.000	0.000	0.000	0.000
45	A	63	GLY	0	0.003	-0.006	14.588	-0.048	-0.048	0.000	0.000	0.000	0.000
46	A	64	TYR	0	-0.067	-0.030	15.697	0.043	0.043	0.000	0.000	0.000	0.000
47	A	65	LEU	0	0.013	0.004	9.897	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	66	GLU	-1	-0.897	-0.935	14.234	-0.135	-0.135	0.000	0.000	0.000	0.000
49	A	67	PRO	0	-0.016	0.021	14.026	0.000	0.000	0.000	0.000	0.000	0.000
50	A	68	ASN	0	-0.043	-0.043	10.770	0.015	0.015	0.000	0.000	0.000	0.000
51	A	69	GLU	-1	-0.935	-0.959	9.638	-0.594	-0.594	0.000	0.000	0.000	0.000
52	A	70	THR	0	-0.004	-0.021	6.114	0.040	0.040	0.000	0.000	0.000	0.000
53	A	71	VAL	0	0.046	0.029	8.108	0.107	0.107	0.000	0.000	0.000	0.000
54	A	72	ASP	-1	-0.872	-0.937	6.687	-2.380	-2.380	0.000	0.000	0.000	0.000
55	A	73	ILE	0	-0.002	0.005	6.485	0.227	0.227	0.000	0.000	0.000	0.000
56	A	74	SER	0	-0.026	-0.030	8.222	-0.126	-0.126	0.000	0.000	0.000	0.000
57	A	75	LEU	0	0.011	0.015	9.384	0.067	0.067	0.000	0.000	0.000	0.000
58	A	76	ASP	-1	-0.759	-0.846	12.035	-0.086	-0.086	0.000	0.000	0.000	0.000
59	A	77	VAL	0	0.007	0.010	15.591	0.019	0.019	0.000	0.000	0.000	0.000
60	A	78	TYR	0	-0.016	-0.023	18.614	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	79	VAL	0	0.033	0.033	22.306	0.002	0.002	0.000	0.000	0.000	0.000
62	A	80	SER	0	-0.006	-0.024	25.273	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	81	LYS	1	0.849	0.896	28.123	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	82	ASP	-1	-0.846	-0.906	29.252	0.039	0.039	0.000	0.000	0.000	0.000
65	A	83	SER	0	-0.019	-0.021	27.043	0.007	0.007	0.000	0.000	0.000	0.000
66	A	84	VAL	0	-0.028	0.011	29.046	0.004	0.004	0.000	0.000	0.000	0.000
67	A	85	THR	0	-0.014	-0.008	30.319	0.003	0.003	0.000	0.000	0.000	0.000
68	A	86	ILE	0	0.022	0.020	28.680	0.000	0.000	0.000	0.000	0.000	0.000
69	A	87	LEU	0	0.031	0.036	25.137	0.003	0.003	0.000	0.000	0.000	0.000
70	A	88	ASN	0	-0.070	-0.048	29.065	0.005	0.005	0.000	0.000	0.000	0.000
71	A	89	SER	0	-0.060	-0.048	32.015	0.001	0.001	0.000	0.000	0.000	0.000
72	A	90	GLY	0	0.014	0.026	30.067	0.000	0.000	0.000	0.000	0.000	0.000
73	A	91	GLU	-1	-0.942	-0.967	30.955	0.079	0.079	0.000	0.000	0.000	0.000
74	A	92	ASP	-1	-0.864	-0.924	25.903	0.127	0.127	0.000	0.000	0.000	0.000
75	A	93	LYS	1	0.816	0.891	24.372	-0.116	-0.116	0.000	0.000	0.000	0.000
76	A	94	ILE	0	-0.018	0.009	20.612	0.001	0.001	0.000	0.000	0.000	0.000
77	A	95	GLU	-1	-0.948	-0.988	19.394	0.205	0.205	0.000	0.000	0.000	0.000
78	A	96	ASP	-1	-0.793	-0.892	17.295	0.194	0.194	0.000	0.000	0.000	0.000
79	A	97	ILE	0	-0.056	-0.021	16.600	0.041	0.041	0.000	0.000	0.000	0.000
80	A	98	LEU	0	0.052	0.040	12.715	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	99	VAL	0	-0.019	-0.034	14.738	0.015	0.015	0.000	0.000	0.000	0.000
82	A	100	LEU	0	-0.003	0.003	9.142	0.028	0.028	0.000	0.000	0.000	0.000
83	A	109	PHE	0	-0.045	-0.031	13.010	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	110	LEU	0	-0.012	0.003	8.645	0.108	0.108	0.000	0.000	0.000	0.000
85	A	111	THR	0	-0.009	-0.032	11.834	-0.089	-0.089	0.000	0.000	0.000	0.000
86	A	112	ILE	0	-0.039	-0.001	12.268	0.063	0.063	0.000	0.000	0.000	0.000
87	A	113	SER	0	0.007	0.004	14.605	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	114	GLY	0	0.073	0.027	16.991	0.013	0.013	0.000	0.000	0.000	0.000
89	A	115	ASN	0	-0.034	-0.023	19.439	0.000	0.000	0.000	0.000	0.000	0.000
90	A	116	TYR	0	0.038	0.016	23.047	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	117	LEU	0	-0.061	-0.022	25.240	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	118	PRO	0	0.003	-0.001	28.100	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	119	SER	0	0.001	-0.018	31.252	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	120	CYS	0	-0.084	-0.036	33.419	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	121	PHE	0	0.040	0.014	33.829	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	122	GLY	0	0.106	0.050	34.183	0.004	0.004	0.000	0.000	0.000	0.000
97	A	123	THR	0	-0.063	-0.032	35.362	0.004	0.004	0.000	0.000	0.000	0.000
98	A	124	SER	0	0.011	0.007	38.150	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	125	LEU	0	0.066	0.014	41.832	0.000	0.000	0.000	0.000	0.000	0.000
100	A	126	GLU	-1	-0.778	-0.884	44.785	0.027	0.027	0.000	0.000	0.000	0.000
101	A	127	ALA	0	0.040	0.034	41.782	0.000	0.000	0.000	0.000	0.000	0.000
102	A	128	LEU	0	0.055	0.021	39.466	0.000	0.000	0.000	0.000	0.000	0.000
103	A	129	CYS	0	-0.102	-0.038	43.434	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	130	ARG	1	0.817	0.874	46.129	-0.032	-0.032	0.000	0.000	0.000	0.000
105	A	131	MET	0	0.045	0.051	38.751	0.000	0.000	0.000	0.000	0.000	0.000
106	A	132	LYS	1	0.836	0.907	44.368	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	133	ARG	1	0.856	0.914	41.655	-0.033	-0.033	0.000	0.000	0.000	0.000
108	A	134	PRO	0	0.007	0.020	38.023	0.001	0.001	0.000	0.000	0.000	0.000
109	A	135	ILE	0	-0.035	-0.012	34.581	0.001	0.001	0.000	0.000	0.000	0.000
110	A	136	ARG	1	0.822	0.908	30.220	-0.051	-0.051	0.000	0.000	0.000	0.000
111	A	137	GLU	-1	-0.829	-0.900	34.426	0.034	0.034	0.000	0.000	0.000	0.000
112	A	138	VAL	0	0.012	0.006	33.990	0.003	0.003	0.000	0.000	0.000	0.000
113	A	139	PRO	0	-0.010	0.006	35.485	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	140	VAL	0	0.019	-0.006	38.350	0.002	0.002	0.000	0.000	0.000	0.000
115	A	141	THR	0	0.052	0.009	40.185	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	142	LYS	1	0.920	0.956	35.339	-0.059	-0.059	0.000	0.000	0.000	0.000
117	A	143	LEU	0	-0.026	-0.007	38.968	0.000	0.000	0.000	0.000	0.000	0.000
118	A	144	ILE	0	-0.055	-0.015	42.633	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	145	ASP	-1	-0.929	-0.956	45.867	0.031	0.031	0.000	0.000	0.000	0.000
120	A	146	LEU	0	-0.093	-0.045	47.511	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	147	GLU	-1	-0.909	-0.951	48.455	0.038	0.038	0.000	0.000	0.000	0.000
122	A	148	GLU	-1	-0.943	-0.976	47.375	0.038	0.038	0.000	0.000	0.000	0.000
123	A	149	ASP	-1	-0.852	-0.931	50.501	0.031	0.031	0.000	0.000	0.000	0.000
124	A	150	SER	0	0.050	0.019	51.920	0.001	0.001	0.000	0.000	0.000	0.000
125	A	151	PHE	0	-0.096	-0.060	52.962	0.000	0.000	0.000	0.000	0.000	0.000
126	A	152	LEU	0	-0.019	0.005	52.161	0.000	0.000	0.000	0.000	0.000	0.000
127	A	153	GLU	-1	-0.831	-0.907	47.301	0.046	0.046	0.000	0.000	0.000	0.000
128	A	154	LYS	1	0.769	0.872	50.152	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	155	GLU	-1	-0.858	-0.905	51.779	0.034	0.034	0.000	0.000	0.000	0.000
130	A	156	LYS	1	0.806	0.901	44.722	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	157	SER	0	0.024	0.003	44.934	0.001	0.001	0.000	0.000	0.000	0.000
132	A	158	LEU	0	0.001	-0.010	39.496	0.001	0.001	0.000	0.000	0.000	0.000
133	A	159	LEU	0	-0.031	-0.010	39.299	0.004	0.004	0.000	0.000	0.000	0.000
134	A	160	GLN	0	-0.060	-0.031	41.662	0.000	0.000	0.000	0.000	0.000	0.000
135	A	161	MET	0	0.023	0.027	38.431	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	170	GLU	-1	-0.886	-0.942	51.599	0.029	0.029	0.000	0.000	0.000	0.000
137	A	171	ARG	1	0.930	0.957	52.497	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	172	PRO	0	0.016	0.019	50.856	0.000	0.000	0.000	0.000	0.000	0.000
139	A	173	LEU	0	-0.035	-0.016	47.257	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	174	GLN	0	0.010	-0.002	51.248	0.000	0.000	0.000	0.000	0.000	0.000
141	A	175	VAL	0	-0.004	-0.008	48.241	0.000	0.000	0.000	0.000	0.000	0.000
142	A	176	PRO	0	0.000	0.008	44.129	0.000	0.000	0.000	0.000	0.000	0.000
143	A	177	LYS	1	0.864	0.924	41.991	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	178	GLU	-1	-0.713	-0.862	39.644	0.029	0.029	0.000	0.000	0.000	0.000
145	A	179	ILE	0	0.006	-0.002	42.407	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	180	TRP	0	-0.055	-0.028	44.233	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	181	LEU	0	0.066	0.030	42.381	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	182	LEU	0	0.008	0.016	39.516	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	183	VAL	0	-0.021	-0.014	43.693	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	184	ASP	-1	-0.854	-0.906	47.192	0.009	0.009	0.000	0.000	0.000	0.000
151	A	185	HIS	0	0.077	0.040	43.248	0.000	0.000	0.000	0.000	0.000	0.000
152	A	186	LEU	0	-0.017	-0.015	44.046	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	187	PHE	0	-0.034	-0.034	47.442	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	188	LYS	1	0.815	0.903	49.405	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	189	TYR	0	-0.007	0.001	46.404	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	190	ALA	0	0.011	0.012	46.538	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	191	CYS	0	-0.062	-0.027	48.513	0.000	0.000	0.000	0.000	0.000	0.000
158	A	192	HIS	0	-0.030	-0.015	51.810	0.000	0.000	0.000	0.000	0.000	0.000
159	A	193	GLN	0	-0.042	0.001	45.603	0.000	0.000	0.000	0.000	0.000	0.000
160	A	194	GLU	-1	-0.875	-0.936	48.303	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	195	ASP	-1	-0.776	-0.883	46.087	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	196	LEU	0	0.021	0.016	44.578	0.000	0.000	0.000	0.000	0.000	0.000
163	A	197	PHE	0	-0.084	-0.065	43.814	0.001	0.001	0.000	0.000	0.000	0.000
164	A	198	GLN	0	-0.085	-0.043	44.584	0.001	0.001	0.000	0.000	0.000	0.000
165	A	199	THR	0	-0.012	0.000	40.247	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	200	PRO	0	-0.045	-0.014	36.178	0.002	0.002	0.000	0.000	0.000	0.000
167	A	201	GLY	0	0.038	0.009	36.350	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	202	MET	0	-0.018	-0.010	32.356	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	203	GLN	0	0.055	0.018	27.903	0.008	0.008	0.000	0.000	0.000	0.000
170	A	204	GLU	-1	-0.882	-0.935	26.583	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	205	GLU	-1	-0.774	-0.832	29.541	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	206	LEU	0	-0.054	-0.018	31.783	0.004	0.004	0.000	0.000	0.000	0.000
173	A	207	GLN	0	0.012	0.011	26.674	0.004	0.004	0.000	0.000	0.000	0.000
174	A	208	GLN	0	0.003	-0.007	30.001	0.005	0.005	0.000	0.000	0.000	0.000
175	A	209	ILE	0	-0.010	-0.007	32.043	0.003	0.003	0.000	0.000	0.000	0.000
176	A	210	ILE	0	-0.021	-0.005	30.744	0.002	0.002	0.000	0.000	0.000	0.000
177	A	211	ASP	-1	-0.748	-0.865	28.349	0.047	0.047	0.000	0.000	0.000	0.000
178	A	212	CYS	0	-0.050	0.008	31.839	0.002	0.002	0.000	0.000	0.000	0.000
179	A	213	LEU	0	0.001	0.003	35.252	0.001	0.001	0.000	0.000	0.000	0.000
180	A	214	ASP	-1	-0.732	-0.831	32.598	0.045	0.045	0.000	0.000	0.000	0.000
181	A	215	THR	0	-0.069	-0.059	32.243	0.003	0.003	0.000	0.000	0.000	0.000
182	A	216	SER	0	-0.024	-0.030	35.597	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	217	ILE	0	-0.025	-0.027	38.930	0.000	0.000	0.000	0.000	0.000	0.000
184	A	218	PRO	0	-0.044	-0.012	39.854	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	219	GLU	-1	-0.911	-0.958	42.083	0.011	0.011	0.000	0.000	0.000	0.000
186	A	220	THR	0	-0.055	-0.038	42.412	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	221	ILE	0	-0.021	0.003	39.131	0.001	0.001	0.000	0.000	0.000	0.000
188	A	222	PRO	0	-0.007	0.002	35.975	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	223	GLY	0	0.042	0.011	37.390	0.001	0.001	0.000	0.000	0.000	0.000
190	A	224	SER	0	-0.035	-0.048	38.033	0.001	0.001	0.000	0.000	0.000	0.000
191	A	225	ASN	0	0.006	-0.028	40.233	0.003	0.003	0.000	0.000	0.000	0.000
192	A	226	HIS	0	0.035	0.019	40.166	0.003	0.003	0.000	0.000	0.000	0.000
193	A	227	SER	0	0.014	-0.025	36.331	0.001	0.001	0.000	0.000	0.000	0.000
194	A	228	VAL	0	-0.001	0.005	38.004	0.003	0.003	0.000	0.000	0.000	0.000
195	A	229	ALA	0	-0.007	0.002	40.426	0.002	0.002	0.000	0.000	0.000	0.000
196	A	230	GLU	-1	-0.779	-0.903	34.751	0.003	0.003	0.000	0.000	0.000	0.000
197	A	231	ALA	0	0.023	0.013	37.009	0.003	0.003	0.000	0.000	0.000	0.000
198	A	232	LEU	0	-0.016	-0.008	37.955	0.003	0.003	0.000	0.000	0.000	0.000
199	A	233	LEU	0	-0.026	-0.016	39.825	0.002	0.002	0.000	0.000	0.000	0.000
200	A	234	ILE	0	0.011	0.004	34.022	0.002	0.002	0.000	0.000	0.000	0.000
201	A	235	PHE	0	-0.008	-0.004	37.168	0.003	0.003	0.000	0.000	0.000	0.000
202	A	236	LEU	0	-0.057	-0.035	38.973	0.002	0.002	0.000	0.000	0.000	0.000
203	A	237	GLU	-1	-0.880	-0.931	35.152	0.021	0.021	0.000	0.000	0.000	0.000
204	A	238	ALA	0	-0.001	-0.005	34.918	0.002	0.002	0.000	0.000	0.000	0.000
205	A	239	LEU	0	-0.028	0.002	36.539	0.003	0.003	0.000	0.000	0.000	0.000
206	A	240	PRO	0	-0.006	0.008	37.459	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	241	GLU	-1	-0.849	-0.925	39.512	0.030	0.030	0.000	0.000	0.000	0.000
208	A	242	PRO	0	0.000	0.011	43.288	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	243	VAL	0	0.017	-0.002	44.869	0.000	0.000	0.000	0.000	0.000	0.000
210	A	244	ILE	0	-0.062	-0.045	47.655	0.000	0.000	0.000	0.000	0.000	0.000
211	A	245	CYS	0	0.000	0.002	47.807	0.000	0.000	0.000	0.000	0.000	0.000
212	A	246	TYR	0	0.073	0.026	41.378	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	247	GLU	-1	-0.908	-0.959	48.136	0.024	0.024	0.000	0.000	0.000	0.000
214	A	248	LEU	0	-0.066	-0.050	51.448	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	249	TYR	0	0.034	0.028	49.029	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	250	GLN	0	-0.003	-0.016	51.710	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	251	ARG	1	0.950	0.969	54.320	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	252	CYS	0	-0.048	0.007	54.076	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	253	LEU	0	0.047	0.026	52.131	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	254	ASP	-1	-0.863	-0.915	56.114	0.013	0.013	0.000	0.000	0.000	0.000
221	A	255	SER	0	-0.060	-0.068	59.301	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	256	ALA	0	-0.016	-0.003	57.609	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	257	TYR	0	0.018	0.006	59.547	0.000	0.000	0.000	0.000	0.000	0.000
224	A	258	ASP	-1	-0.758	-0.838	62.993	0.008	0.008	0.000	0.000	0.000	0.000
225	A	259	PRO	0	0.114	0.044	62.495	0.001	0.001	0.000	0.000	0.000	0.000
226	A	260	ARG	1	0.815	0.901	63.486	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	261	ILE	0	0.006	-0.005	62.491	0.001	0.001	0.000	0.000	0.000	0.000
228	A	262	CYS	0	-0.022	0.014	59.287	0.001	0.001	0.000	0.000	0.000	0.000
229	A	263	ARG	1	0.920	0.930	59.519	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	264	GLN	0	-0.015	0.004	61.063	0.000	0.000	0.000	0.000	0.000	0.000
231	A	265	VAL	0	0.014	0.013	56.666	0.001	0.001	0.000	0.000	0.000	0.000
232	A	266	ILE	0	0.039	0.022	54.602	0.001	0.001	0.000	0.000	0.000	0.000
233	A	267	SER	0	-0.155	-0.097	57.152	0.001	0.001	0.000	0.000	0.000	0.000
234	A	268	GLN	0	-0.011	0.007	57.306	0.001	0.001	0.000	0.000	0.000	0.000
235	A	269	LEU	0	0.017	0.044	51.482	0.001	0.001	0.000	0.000	0.000	0.000
236	A	270	PRO	0	0.070	0.041	50.622	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	271	ARG	1	0.844	0.901	53.270	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	272	CYS	0	0.017	0.017	48.924	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	273	HIS	1	0.889	0.948	46.471	-0.027	-0.027	0.000	0.000	0.000	0.000
240	A	274	ARG	1	0.872	0.934	50.742	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	275	ASN	0	-0.019	-0.004	53.186	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	276	VAL	0	0.060	0.029	47.170	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	277	PHE	0	0.051	0.018	50.581	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	278	ARG	1	0.916	0.949	52.130	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	279	TYR	0	-0.017	0.000	48.617	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	280	LEU	0	0.052	0.028	47.013	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	281	MET	0	-0.036	-0.014	51.147	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	282	ALA	0	-0.059	-0.024	54.383	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	283	PHE	0	0.060	0.026	48.205	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	284	LEU	0	-0.002	0.000	49.195	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	285	ARG	1	0.855	0.911	53.137	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	286	GLU	-1	-0.832	-0.893	55.154	0.004	0.004	0.000	0.000	0.000	0.000
253	A	287	LEU	0	0.019	0.013	49.836	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	288	LEU	0	-0.014	-0.010	54.173	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	289	LYS	1	0.750	0.873	56.615	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	290	PHE	0	0.014	0.009	55.277	0.000	0.000	0.000	0.000	0.000	0.000
257	A	291	SER	0	0.011	0.011	55.091	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	292	GLU	-1	-0.959	-0.960	55.550	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	293	TYR	0	-0.060	-0.050	54.405	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	294	ASN	0	0.000	-0.010	50.699	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	295	SER	0	-0.001	-0.007	50.433	0.000	0.000	0.000	0.000	0.000	0.000
262	A	296	VAL	0	-0.056	-0.012	49.684	0.000	0.000	0.000	0.000	0.000	0.000
263	A	297	ASN	0	0.022	-0.003	52.205	0.001	0.001	0.000	0.000	0.000	0.000
264	A	298	ALA	0	0.039	0.010	53.543	0.001	0.001	0.000	0.000	0.000	0.000
265	A	299	ASN	0	0.039	0.010	54.304	0.002	0.002	0.000	0.000	0.000	0.000
266	A	300	MET	0	-0.007	0.033	48.560	0.001	0.001	0.000	0.000	0.000	0.000
267	A	301	ILE	0	0.065	0.027	49.099	0.001	0.001	0.000	0.000	0.000	0.000
268	A	302	ALA	0	-0.003	-0.010	49.706	0.001	0.001	0.000	0.000	0.000	0.000
269	A	303	THR	0	-0.047	-0.044	47.896	0.001	0.001	0.000	0.000	0.000	0.000
270	A	304	LEU	0	-0.009	0.004	43.135	0.001	0.001	0.000	0.000	0.000	0.000
271	A	305	PHE	0	0.060	0.015	45.583	0.002	0.002	0.000	0.000	0.000	0.000
272	A	306	THR	0	-0.041	-0.036	46.874	0.002	0.002	0.000	0.000	0.000	0.000
273	A	307	SER	0	-0.004	-0.004	44.098	0.001	0.001	0.000	0.000	0.000	0.000
274	A	308	LEU	0	-0.017	0.011	40.698	0.001	0.001	0.000	0.000	0.000	0.000
275	A	309	LEU	0	-0.024	-0.021	43.844	0.002	0.002	0.000	0.000	0.000	0.000
276	A	310	LEU	0	-0.043	-0.006	46.938	0.001	0.001	0.000	0.000	0.000	0.000
277	A	311	ARG	1	0.882	0.938	40.631	-0.027	-0.027	0.000	0.000	0.000	0.000
278	A	312	PRO	0	0.016	0.009	44.949	0.001	0.001	0.000	0.000	0.000	0.000
279	A	313	PRO	0	0.026	-0.003	44.822	0.001	0.001	0.000	0.000	0.000	0.000
280	A	314	PRO	0	0.033	0.033	40.347	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	315	ASN	0	0.004	-0.011	42.303	0.000	0.000	0.000	0.000	0.000	0.000
282	A	316	LEU	0	-0.035	-0.015	43.192	0.000	0.000	0.000	0.000	0.000	0.000
283	A	317	MET	0	-0.038	-0.015	41.803	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	318	ALA	0	0.022	0.023	44.339	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	319	ARG	1	0.966	0.982	46.647	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	320	GLN	0	0.027	0.012	47.058	0.000	0.000	0.000	0.000	0.000	0.000
287	A	321	THR	0	-0.023	-0.021	48.847	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	322	PRO	0	0.049	0.009	51.610	0.000	0.000	0.000	0.000	0.000	0.000
289	A	323	SER	0	0.019	-0.007	52.588	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	324	ASP	-1	-0.805	-0.878	52.192	0.012	0.012	0.000	0.000	0.000	0.000
291	A	325	ARG	1	0.860	0.935	46.328	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	326	GLN	0	0.025	0.006	51.711	0.000	0.000	0.000	0.000	0.000	0.000
293	A	327	ARG	1	0.826	0.921	55.083	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	328	ALA	0	0.054	0.018	50.930	0.000	0.000	0.000	0.000	0.000	0.000
295	A	329	ILE	0	0.008	0.024	51.305	0.000	0.000	0.000	0.000	0.000	0.000
296	A	330	GLN	0	-0.017	-0.011	53.783	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	331	PHE	0	0.045	0.012	54.506	0.000	0.000	0.000	0.000	0.000	0.000
298	A	332	LEU	0	-0.017	-0.008	50.717	0.000	0.000	0.000	0.000	0.000	0.000
299	A	333	LEU	0	0.014	0.008	55.044	0.000	0.000	0.000	0.000	0.000	0.000
300	A	334	GLY	0	-0.009	0.003	57.698	0.000	0.000	0.000	0.000	0.000	0.000
301	A	335	PHE	0	-0.074	-0.044	56.712	0.000	0.000	0.000	0.000	0.000	0.000
302	A	336	LEU	0	0.013	0.014	53.727	0.000	0.000	0.000	0.000	0.000	0.000
303	A	337	LEU	0	0.005	0.002	58.094	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	338	GLY	0	0.020	0.040	61.667	0.000	0.000	0.000	0.000	0.000	0.000
305	A	339	SER	0	-0.090	-0.054	63.801	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:9:SER)