FMO DATABASE

FMODB ID: 1N35Z

Calculation Name: 1SVA-2-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SVA

Chain ID: 2

ChEMBL ID:

UniProt ID: P03087

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	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	348
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4566538.550849
FMO2-HF: Nuclear repulsion	4430118.808679
FMO2-HF: Total energy	-136419.74217
FMO2-MP2: Total energy	-136813.34866

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(2:14:PRO)

Summations of interaction energy for fragment #1(2:14:PRO)

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.
-7.125	-5.21	-0.014	-0.84	-1.062	0.001

Interaction energy analysis for fragmet #1(2:14:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.012

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	2	16	LYS	1	0.975	0.985	3.865	-7.260	-5.345	-0.014	-0.840	-1.062	0.001
4	2	17	PRO	0	-0.024	-0.004	5.569	-0.310	-0.310	0.000	0.000	0.000	0.000
5	2	18	LYS	1	0.967	0.969	8.676	0.122	0.122	0.000	0.000	0.000	0.000
6	2	19	GLU	-1	-0.883	-0.930	11.588	0.286	0.286	0.000	0.000	0.000	0.000
7	2	20	PRO	0	-0.039	-0.028	14.311	-0.030	-0.030	0.000	0.000	0.000	0.000
8	2	21	VAL	0	0.012	0.010	17.369	0.013	0.013	0.000	0.000	0.000	0.000
9	2	22	GLN	0	-0.013	0.003	20.090	-0.002	-0.002	0.000	0.000	0.000	0.000
10	2	23	VAL	0	0.008	0.007	23.008	-0.007	-0.007	0.000	0.000	0.000	0.000
11	2	24	PRO	0	0.023	0.005	26.006	0.005	0.005	0.000	0.000	0.000	0.000
12	2	25	LYS	1	0.917	0.957	28.994	-0.057	-0.057	0.000	0.000	0.000	0.000
13	2	26	LEU	0	0.039	0.027	29.944	-0.002	-0.002	0.000	0.000	0.000	0.000
14	2	27	VAL	0	-0.021	-0.013	32.222	0.003	0.003	0.000	0.000	0.000	0.000
15	2	28	ILE	0	0.023	0.006	34.961	-0.001	-0.001	0.000	0.000	0.000	0.000
16	2	29	LYS	1	0.960	0.975	34.910	-0.008	-0.008	0.000	0.000	0.000	0.000
17	2	30	GLY	0	0.001	-0.010	38.437	0.000	0.000	0.000	0.000	0.000	0.000
18	2	31	GLY	0	0.038	0.041	41.878	-0.001	-0.001	0.000	0.000	0.000	0.000
19	2	32	ILE	0	-0.001	-0.003	44.721	0.002	0.002	0.000	0.000	0.000	0.000
20	2	33	GLU	-1	-0.840	-0.943	46.518	0.013	0.013	0.000	0.000	0.000	0.000
21	2	34	VAL	0	-0.032	-0.008	40.701	0.002	0.002	0.000	0.000	0.000	0.000
22	2	35	LEU	0	-0.023	-0.008	43.201	0.002	0.002	0.000	0.000	0.000	0.000
23	2	36	GLY	0	-0.006	0.000	44.549	0.002	0.002	0.000	0.000	0.000	0.000
24	2	37	VAL	0	-0.054	-0.014	40.641	0.001	0.001	0.000	0.000	0.000	0.000
25	2	38	LYS	1	0.812	0.879	43.215	-0.028	-0.028	0.000	0.000	0.000	0.000
26	2	39	THR	0	-0.023	-0.010	39.153	0.002	0.002	0.000	0.000	0.000	0.000
27	2	40	GLY	0	0.035	0.012	39.570	-0.001	-0.001	0.000	0.000	0.000	0.000
28	2	41	VAL	0	0.045	0.021	40.633	-0.002	-0.002	0.000	0.000	0.000	0.000
29	2	42	ASP	-1	-0.887	-0.944	37.106	0.053	0.053	0.000	0.000	0.000	0.000
30	2	43	SER	0	-0.100	-0.041	37.491	0.000	0.000	0.000	0.000	0.000	0.000
31	2	44	PHE	0	-0.003	-0.009	33.383	-0.002	-0.002	0.000	0.000	0.000	0.000
32	2	45	THR	0	-0.019	-0.014	38.257	0.000	0.000	0.000	0.000	0.000	0.000
33	2	46	GLU	-1	-0.857	-0.928	36.295	0.018	0.018	0.000	0.000	0.000	0.000
34	2	47	VAL	0	0.004	0.008	40.259	-0.001	-0.001	0.000	0.000	0.000	0.000
35	2	48	GLU	-1	-0.814	-0.876	38.902	0.006	0.006	0.000	0.000	0.000	0.000
36	2	49	CYS	0	-0.053	-0.025	43.669	0.000	0.000	0.000	0.000	0.000	0.000
37	2	50	PHE	0	-0.032	-0.023	46.969	-0.001	-0.001	0.000	0.000	0.000	0.000
38	2	51	LEU	0	0.004	0.028	49.643	0.001	0.001	0.000	0.000	0.000	0.000
39	2	52	ASN	0	0.005	-0.011	53.149	-0.002	-0.002	0.000	0.000	0.000	0.000
40	2	53	PRO	0	0.014	0.022	55.415	0.001	0.001	0.000	0.000	0.000	0.000
41	2	54	GLN	0	-0.006	-0.020	57.931	-0.001	-0.001	0.000	0.000	0.000	0.000
42	2	55	MET	0	-0.064	-0.018	60.373	0.000	0.000	0.000	0.000	0.000	0.000
43	2	56	GLY	0	0.046	0.031	63.041	0.000	0.000	0.000	0.000	0.000	0.000
44	2	57	ASN	0	-0.081	-0.046	62.003	0.000	0.000	0.000	0.000	0.000	0.000
45	2	58	PRO	0	0.024	0.023	65.467	0.000	0.000	0.000	0.000	0.000	0.000
46	2	59	ASP	-1	-0.749	-0.847	67.196	-0.005	-0.005	0.000	0.000	0.000	0.000
47	2	60	GLU	-1	-0.898	-0.945	65.468	-0.004	-0.004	0.000	0.000	0.000	0.000
48	2	61	HIS	1	0.755	0.837	63.505	0.005	0.005	0.000	0.000	0.000	0.000
49	2	62	GLN	0	-0.010	0.006	62.625	0.000	0.000	0.000	0.000	0.000	0.000
50	2	63	LYS	1	0.941	0.966	60.164	0.004	0.004	0.000	0.000	0.000	0.000
51	2	64	GLY	0	0.004	0.003	58.983	-0.001	-0.001	0.000	0.000	0.000	0.000
52	2	65	LEU	0	-0.023	-0.015	59.934	0.000	0.000	0.000	0.000	0.000	0.000
53	2	66	SER	0	0.041	0.030	63.122	0.000	0.000	0.000	0.000	0.000	0.000
54	2	67	LYS	1	0.787	0.861	66.430	0.001	0.001	0.000	0.000	0.000	0.000
55	2	68	SER	0	-0.018	-0.008	69.619	0.000	0.000	0.000	0.000	0.000	0.000
56	2	69	LEU	0	-0.013	0.001	67.796	0.000	0.000	0.000	0.000	0.000	0.000
57	2	70	ALA	0	-0.033	-0.009	72.110	0.000	0.000	0.000	0.000	0.000	0.000
58	2	71	ALA	0	0.017	0.011	74.518	0.000	0.000	0.000	0.000	0.000	0.000
59	2	72	GLU	-1	-0.920	-0.961	76.573	-0.003	-0.003	0.000	0.000	0.000	0.000
60	2	73	LYS	1	0.835	0.912	76.992	0.001	0.001	0.000	0.000	0.000	0.000
61	2	74	GLN	0	-0.011	0.005	81.605	0.000	0.000	0.000	0.000	0.000	0.000
62	2	75	PHE	0	0.080	0.031	79.825	0.000	0.000	0.000	0.000	0.000	0.000
63	2	76	THR	0	-0.041	-0.024	82.726	0.000	0.000	0.000	0.000	0.000	0.000
64	2	77	ASP	-1	-0.917	-0.954	84.147	0.000	0.000	0.000	0.000	0.000	0.000
65	2	78	ASP	-1	-0.790	-0.871	77.568	-0.001	-0.001	0.000	0.000	0.000	0.000
66	2	79	SER	0	-0.023	-0.012	79.337	0.000	0.000	0.000	0.000	0.000	0.000
67	2	80	PRO	0	-0.011	0.011	73.969	0.000	0.000	0.000	0.000	0.000	0.000
68	2	81	ASP	-1	-0.779	-0.880	73.921	-0.001	-0.001	0.000	0.000	0.000	0.000
69	2	82	LYS	1	0.809	0.889	68.228	-0.001	-0.001	0.000	0.000	0.000	0.000
70	2	83	GLU	-1	-0.813	-0.910	69.294	-0.001	-0.001	0.000	0.000	0.000	0.000
71	2	84	GLN	0	-0.052	-0.036	68.924	0.000	0.000	0.000	0.000	0.000	0.000
72	2	85	LEU	0	-0.006	0.011	68.805	0.000	0.000	0.000	0.000	0.000	0.000
73	2	86	PRO	0	0.015	0.014	63.158	0.000	0.000	0.000	0.000	0.000	0.000
74	2	87	CYS	0	-0.082	-0.021	63.810	0.001	0.001	0.000	0.000	0.000	0.000
75	2	88	TYR	0	-0.025	-0.031	59.945	0.000	0.000	0.000	0.000	0.000	0.000
76	2	89	SER	0	-0.037	-0.007	57.553	0.000	0.000	0.000	0.000	0.000	0.000
77	2	90	VAL	0	-0.022	-0.020	56.975	0.000	0.000	0.000	0.000	0.000	0.000
78	2	91	ALA	0	-0.004	0.001	54.201	0.000	0.000	0.000	0.000	0.000	0.000
79	2	92	ARG	1	0.929	0.958	55.086	-0.011	-0.011	0.000	0.000	0.000	0.000
80	2	93	ILE	0	0.006	0.003	49.016	0.000	0.000	0.000	0.000	0.000	0.000
81	2	94	PRO	0	-0.025	-0.016	52.086	0.001	0.001	0.000	0.000	0.000	0.000
82	2	95	LEU	0	-0.003	0.001	47.733	0.000	0.000	0.000	0.000	0.000	0.000
83	2	96	PRO	0	0.003	0.015	47.162	-0.001	-0.001	0.000	0.000	0.000	0.000
84	2	97	ASN	0	0.015	-0.016	49.745	0.002	0.002	0.000	0.000	0.000	0.000
85	2	98	ILE	0	-0.029	-0.011	46.384	0.001	0.001	0.000	0.000	0.000	0.000
86	2	99	ASN	0	0.022	-0.017	49.003	0.003	0.003	0.000	0.000	0.000	0.000
87	2	100	GLU	-1	-0.885	-0.912	50.947	0.026	0.026	0.000	0.000	0.000	0.000
88	2	101	ASP	-1	-0.846	-0.911	48.167	0.032	0.032	0.000	0.000	0.000	0.000
89	2	102	LEU	0	-0.059	-0.007	48.045	0.002	0.002	0.000	0.000	0.000	0.000
90	2	103	THR	0	0.001	-0.011	48.080	-0.001	-0.001	0.000	0.000	0.000	0.000
91	2	104	CYS	0	-0.033	-0.020	51.082	0.000	0.000	0.000	0.000	0.000	0.000
92	2	105	GLY	0	0.016	0.014	54.315	-0.001	-0.001	0.000	0.000	0.000	0.000
93	2	106	ASN	0	-0.054	-0.024	50.092	0.000	0.000	0.000	0.000	0.000	0.000
94	2	107	ILE	0	0.042	0.022	51.996	-0.001	-0.001	0.000	0.000	0.000	0.000
95	2	108	LEU	0	-0.027	-0.009	46.233	0.001	0.001	0.000	0.000	0.000	0.000
96	2	109	MET	0	0.016	0.011	49.478	-0.002	-0.002	0.000	0.000	0.000	0.000
97	2	110	TRP	0	0.004	-0.009	43.141	0.002	0.002	0.000	0.000	0.000	0.000
98	2	111	GLU	-1	-0.694	-0.793	45.439	0.027	0.027	0.000	0.000	0.000	0.000
99	2	112	ALA	0	0.020	0.000	45.091	0.001	0.001	0.000	0.000	0.000	0.000
100	2	113	VAL	0	-0.002	0.005	40.471	0.000	0.000	0.000	0.000	0.000	0.000
101	2	114	THR	0	-0.025	-0.046	39.369	0.000	0.000	0.000	0.000	0.000	0.000
102	2	115	VAL	0	0.016	0.002	42.824	0.000	0.000	0.000	0.000	0.000	0.000
103	2	116	LYS	1	0.854	0.932	35.995	-0.006	-0.006	0.000	0.000	0.000	0.000
104	2	117	THR	0	-0.025	-0.028	42.656	0.000	0.000	0.000	0.000	0.000	0.000
105	2	118	GLU	-1	-0.856	-0.928	42.204	-0.008	-0.008	0.000	0.000	0.000	0.000
106	2	119	VAL	0	0.039	0.023	46.076	0.001	0.001	0.000	0.000	0.000	0.000
107	2	120	ILE	0	-0.015	-0.012	46.684	-0.001	-0.001	0.000	0.000	0.000	0.000
108	2	121	GLY	0	0.030	0.009	47.241	0.000	0.000	0.000	0.000	0.000	0.000
109	2	122	VAL	0	0.045	0.011	47.315	0.000	0.000	0.000	0.000	0.000	0.000
110	2	123	THR	0	0.011	0.002	45.973	0.000	0.000	0.000	0.000	0.000	0.000
111	2	124	ALA	0	-0.003	-0.001	49.258	-0.001	-0.001	0.000	0.000	0.000	0.000
112	2	125	MET	0	-0.054	-0.028	52.391	0.000	0.000	0.000	0.000	0.000	0.000
113	2	126	LEU	0	0.015	0.012	49.213	0.000	0.000	0.000	0.000	0.000	0.000
114	2	127	ASN	0	0.006	0.023	53.672	-0.001	-0.001	0.000	0.000	0.000	0.000
115	2	128	LEU	0	0.005	-0.001	56.199	0.001	0.001	0.000	0.000	0.000	0.000
116	2	129	HIS	0	-0.031	-0.013	56.403	0.000	0.000	0.000	0.000	0.000	0.000
117	2	130	SER	0	-0.017	-0.019	59.694	0.000	0.000	0.000	0.000	0.000	0.000
118	2	131	GLY	0	0.023	0.017	62.045	0.000	0.000	0.000	0.000	0.000	0.000
119	2	132	THR	0	-0.016	-0.007	61.705	0.001	0.001	0.000	0.000	0.000	0.000
120	2	133	GLN	0	0.024	0.035	65.034	0.000	0.000	0.000	0.000	0.000	0.000
121	2	134	LYS	1	0.850	0.929	65.738	0.011	0.011	0.000	0.000	0.000	0.000
122	2	135	THR	0	-0.032	-0.028	63.035	0.000	0.000	0.000	0.000	0.000	0.000
123	2	136	HIS	0	0.066	0.022	63.463	0.001	0.001	0.000	0.000	0.000	0.000
124	2	137	GLU	-1	-0.884	-0.940	67.359	-0.011	-0.011	0.000	0.000	0.000	0.000
125	2	138	ASN	0	-0.049	-0.027	66.054	0.000	0.000	0.000	0.000	0.000	0.000
126	2	139	GLY	0	-0.004	0.015	63.030	-0.001	-0.001	0.000	0.000	0.000	0.000
127	2	140	ALA	0	0.016	0.004	59.723	0.000	0.000	0.000	0.000	0.000	0.000
128	2	141	GLY	0	-0.006	0.010	61.566	0.001	0.001	0.000	0.000	0.000	0.000
129	2	142	LYS	1	0.929	0.956	61.145	0.007	0.007	0.000	0.000	0.000	0.000
130	2	143	PRO	0	-0.001	0.003	57.879	0.000	0.000	0.000	0.000	0.000	0.000
131	2	144	ILE	0	-0.024	-0.014	57.391	0.000	0.000	0.000	0.000	0.000	0.000
132	2	145	GLN	0	-0.043	-0.026	58.650	0.000	0.000	0.000	0.000	0.000	0.000
133	2	146	GLY	0	0.044	0.030	60.909	0.000	0.000	0.000	0.000	0.000	0.000
134	2	147	SER	0	-0.034	-0.024	61.357	0.000	0.000	0.000	0.000	0.000	0.000
135	2	148	ASN	0	-0.003	0.023	57.551	0.000	0.000	0.000	0.000	0.000	0.000
136	2	149	PHE	0	-0.007	-0.016	58.882	0.000	0.000	0.000	0.000	0.000	0.000
137	2	150	HIS	0	-0.032	-0.029	53.542	-0.001	-0.001	0.000	0.000	0.000	0.000
138	2	151	PHE	0	0.023	-0.008	54.932	0.000	0.000	0.000	0.000	0.000	0.000
139	2	152	PHE	0	-0.012	-0.014	48.365	0.000	0.000	0.000	0.000	0.000	0.000
140	2	153	ALA	0	0.023	0.016	52.935	0.000	0.000	0.000	0.000	0.000	0.000
141	2	154	VAL	0	-0.014	-0.006	48.395	0.000	0.000	0.000	0.000	0.000	0.000
142	2	155	GLY	0	0.042	0.009	51.629	0.000	0.000	0.000	0.000	0.000	0.000
143	2	156	GLY	0	0.009	0.017	52.915	0.000	0.000	0.000	0.000	0.000	0.000
144	2	157	GLU	-1	-0.802	-0.901	53.847	0.015	0.015	0.000	0.000	0.000	0.000
145	2	158	PRO	0	-0.001	-0.013	56.953	0.000	0.000	0.000	0.000	0.000	0.000
146	2	159	LEU	0	0.001	0.018	57.269	0.000	0.000	0.000	0.000	0.000	0.000
147	2	160	GLU	-1	-0.762	-0.856	59.576	0.010	0.010	0.000	0.000	0.000	0.000
148	2	161	LEU	0	-0.039	-0.011	62.539	0.000	0.000	0.000	0.000	0.000	0.000
149	2	162	GLN	0	0.017	0.003	65.164	0.001	0.001	0.000	0.000	0.000	0.000
150	2	163	GLY	0	-0.013	-0.018	67.687	0.000	0.000	0.000	0.000	0.000	0.000
151	2	164	VAL	0	-0.028	-0.022	69.793	0.000	0.000	0.000	0.000	0.000	0.000
152	2	165	LEU	0	-0.007	0.016	70.675	0.000	0.000	0.000	0.000	0.000	0.000
153	2	166	ALA	0	0.031	0.013	72.912	0.000	0.000	0.000	0.000	0.000	0.000
154	2	167	ASN	0	0.031	-0.015	74.989	0.000	0.000	0.000	0.000	0.000	0.000
155	2	168	TYR	0	0.020	0.007	78.343	0.000	0.000	0.000	0.000	0.000	0.000
156	2	169	ARG	1	0.848	0.927	79.413	0.000	0.000	0.000	0.000	0.000	0.000
157	2	170	THR	0	-0.013	0.001	76.105	0.000	0.000	0.000	0.000	0.000	0.000
158	2	171	LYS	1	0.833	0.913	78.979	0.000	0.000	0.000	0.000	0.000	0.000
159	2	172	TYR	0	-0.016	-0.046	72.951	0.000	0.000	0.000	0.000	0.000	0.000
160	2	173	PRO	0	0.004	0.029	73.834	0.000	0.000	0.000	0.000	0.000	0.000
161	2	174	ALA	0	0.020	-0.009	75.359	0.000	0.000	0.000	0.000	0.000	0.000
162	2	175	GLN	0	-0.044	-0.012	72.032	0.000	0.000	0.000	0.000	0.000	0.000
163	2	176	THR	0	-0.015	-0.012	70.397	0.000	0.000	0.000	0.000	0.000	0.000
164	2	177	VAL	0	-0.013	0.009	69.398	0.000	0.000	0.000	0.000	0.000	0.000
165	2	178	THR	0	0.047	0.015	70.420	0.000	0.000	0.000	0.000	0.000	0.000
166	2	179	PRO	0	0.032	0.008	71.928	0.000	0.000	0.000	0.000	0.000	0.000
167	2	180	LYS	1	0.879	0.953	74.279	-0.004	-0.004	0.000	0.000	0.000	0.000
168	2	181	ASN	0	0.000	-0.009	77.551	0.000	0.000	0.000	0.000	0.000	0.000
169	2	182	ALA	0	0.032	0.035	78.294	0.000	0.000	0.000	0.000	0.000	0.000
170	2	183	THR	0	-0.015	-0.034	79.632	0.000	0.000	0.000	0.000	0.000	0.000
171	2	184	VAL	0	0.019	-0.010	80.066	0.000	0.000	0.000	0.000	0.000	0.000
172	2	185	ASP	-1	-0.817	-0.896	79.131	0.003	0.003	0.000	0.000	0.000	0.000
173	2	186	SER	0	0.001	0.000	76.098	0.000	0.000	0.000	0.000	0.000	0.000
174	2	187	GLN	0	-0.036	-0.014	75.108	0.000	0.000	0.000	0.000	0.000	0.000
175	2	188	GLN	0	-0.038	-0.014	73.730	0.000	0.000	0.000	0.000	0.000	0.000
176	2	189	MET	0	-0.001	0.004	69.159	0.000	0.000	0.000	0.000	0.000	0.000
177	2	190	ASN	0	0.037	0.029	73.473	0.001	0.001	0.000	0.000	0.000	0.000
178	2	191	THR	0	0.036	0.004	73.397	0.000	0.000	0.000	0.000	0.000	0.000
179	2	192	ASP	-1	-0.919	-0.940	73.790	0.006	0.006	0.000	0.000	0.000	0.000
180	2	193	HIS	0	-0.099	-0.056	72.373	-0.001	-0.001	0.000	0.000	0.000	0.000
181	2	194	LYS	1	0.838	0.914	67.964	-0.007	-0.007	0.000	0.000	0.000	0.000
182	2	195	ALA	0	0.008	0.001	68.162	0.000	0.000	0.000	0.000	0.000	0.000
183	2	196	VAL	0	-0.009	-0.007	63.059	0.000	0.000	0.000	0.000	0.000	0.000
184	2	197	LEU	0	-0.001	0.016	59.571	0.000	0.000	0.000	0.000	0.000	0.000
185	2	198	ASP	-1	-0.873	-0.923	61.652	0.007	0.007	0.000	0.000	0.000	0.000
186	2	199	LYS	1	0.882	0.951	63.447	-0.004	-0.004	0.000	0.000	0.000	0.000
187	2	200	ASP	-1	-0.749	-0.883	60.366	0.002	0.002	0.000	0.000	0.000	0.000
188	2	201	ASN	0	-0.058	-0.046	62.521	0.000	0.000	0.000	0.000	0.000	0.000
189	2	202	ALA	0	0.015	0.015	64.591	0.000	0.000	0.000	0.000	0.000	0.000
190	2	203	TYR	0	0.052	0.011	64.937	0.000	0.000	0.000	0.000	0.000	0.000
191	2	204	PRO	0	0.028	0.013	65.509	0.000	0.000	0.000	0.000	0.000	0.000
192	2	205	VAL	0	0.005	-0.038	62.445	0.000	0.000	0.000	0.000	0.000	0.000
193	2	206	GLU	-1	-0.876	-0.916	65.439	0.000	0.000	0.000	0.000	0.000	0.000
194	2	207	CYS	0	-0.065	-0.017	68.461	0.000	0.000	0.000	0.000	0.000	0.000
195	2	208	TRP	0	-0.018	-0.020	66.093	0.001	0.001	0.000	0.000	0.000	0.000
196	2	209	VAL	0	0.031	0.040	63.617	0.000	0.000	0.000	0.000	0.000	0.000
197	2	210	PRO	0	0.026	0.014	59.332	0.000	0.000	0.000	0.000	0.000	0.000
198	2	211	ASP	-1	-0.753	-0.843	61.975	0.008	0.008	0.000	0.000	0.000	0.000
199	2	212	PRO	0	-0.014	-0.008	61.298	0.001	0.001	0.000	0.000	0.000	0.000
200	2	213	SER	0	-0.073	-0.063	61.946	0.001	0.001	0.000	0.000	0.000	0.000
201	2	214	LYS	1	0.825	0.891	63.106	-0.009	-0.009	0.000	0.000	0.000	0.000
202	2	215	ASN	0	-0.002	0.002	58.300	0.001	0.001	0.000	0.000	0.000	0.000
203	2	216	GLH	0	-0.001	-0.016	57.478	0.000	0.000	0.000	0.000	0.000	0.000
204	2	217	ASN	0	-0.058	-0.036	54.333	0.002	0.002	0.000	0.000	0.000	0.000
205	2	218	THR	0	-0.039	-0.034	53.982	0.000	0.000	0.000	0.000	0.000	0.000
206	2	219	ARG	1	0.838	0.917	49.857	-0.016	-0.016	0.000	0.000	0.000	0.000
207	2	220	TYR	0	0.018	0.000	52.821	-0.001	-0.001	0.000	0.000	0.000	0.000
208	2	221	PHE	0	0.021	0.007	49.233	0.000	0.000	0.000	0.000	0.000	0.000
209	2	222	GLY	0	0.009	-0.007	53.619	0.000	0.000	0.000	0.000	0.000	0.000
210	2	223	THR	0	-0.030	0.001	54.388	0.000	0.000	0.000	0.000	0.000	0.000
211	2	224	TYR	0	0.022	0.015	56.909	0.000	0.000	0.000	0.000	0.000	0.000
212	2	225	THR	0	-0.010	-0.012	57.398	0.000	0.000	0.000	0.000	0.000	0.000
213	2	226	GLY	0	0.013	0.004	59.940	0.000	0.000	0.000	0.000	0.000	0.000
214	2	227	GLY	0	0.023	-0.011	63.611	0.000	0.000	0.000	0.000	0.000	0.000
215	2	228	GLU	-1	-0.902	-0.944	65.265	-0.006	-0.006	0.000	0.000	0.000	0.000
216	2	229	ASN	0	-0.052	-0.044	64.115	0.000	0.000	0.000	0.000	0.000	0.000
217	2	230	VAL	0	-0.004	0.019	60.066	-0.001	-0.001	0.000	0.000	0.000	0.000
218	2	231	PRO	0	0.018	0.014	56.158	0.000	0.000	0.000	0.000	0.000	0.000
219	2	232	PRO	0	0.019	0.018	54.779	0.000	0.000	0.000	0.000	0.000	0.000
220	2	233	VAL	0	-0.042	-0.028	49.965	-0.001	-0.001	0.000	0.000	0.000	0.000
221	2	234	LEU	0	-0.024	-0.008	49.484	0.001	0.001	0.000	0.000	0.000	0.000
222	2	235	HIS	0	-0.002	-0.007	44.086	-0.001	-0.001	0.000	0.000	0.000	0.000
223	2	236	ILE	0	0.005	0.010	42.155	0.001	0.001	0.000	0.000	0.000	0.000
224	2	237	THR	0	-0.077	-0.052	37.964	-0.003	-0.003	0.000	0.000	0.000	0.000
225	2	238	ASN	0	0.079	0.047	34.744	0.001	0.001	0.000	0.000	0.000	0.000
226	2	239	THR	0	0.005	0.003	33.703	0.003	0.003	0.000	0.000	0.000	0.000
227	2	240	ALA	0	0.019	0.023	36.116	0.003	0.003	0.000	0.000	0.000	0.000
228	2	241	THR	0	-0.009	-0.021	37.378	0.000	0.000	0.000	0.000	0.000	0.000
229	2	242	THR	0	-0.004	0.022	40.474	-0.001	-0.001	0.000	0.000	0.000	0.000
230	2	243	VAL	0	0.006	0.020	41.449	0.001	0.001	0.000	0.000	0.000	0.000
231	2	244	LEU	0	-0.010	-0.011	43.875	-0.001	-0.001	0.000	0.000	0.000	0.000
232	2	245	LEU	0	-0.063	-0.030	42.367	0.000	0.000	0.000	0.000	0.000	0.000
233	2	246	ASP	-1	-0.758	-0.878	46.760	0.020	0.020	0.000	0.000	0.000	0.000
234	2	247	GLU	-1	-0.913	-0.972	48.421	0.018	0.018	0.000	0.000	0.000	0.000
235	2	248	GLN	0	-0.054	-0.014	49.665	0.002	0.002	0.000	0.000	0.000	0.000
236	2	249	GLY	0	-0.007	0.003	45.892	0.002	0.002	0.000	0.000	0.000	0.000
237	2	250	VAL	0	-0.078	-0.038	45.897	0.002	0.002	0.000	0.000	0.000	0.000
238	2	251	GLY	0	0.019	0.024	47.018	-0.002	-0.002	0.000	0.000	0.000	0.000
239	2	252	PRO	0	-0.062	-0.029	48.082	0.001	0.001	0.000	0.000	0.000	0.000
240	2	253	LEU	0	0.042	0.027	49.615	0.001	0.001	0.000	0.000	0.000	0.000
241	2	254	CYS	0	-0.080	-0.040	50.087	-0.002	-0.002	0.000	0.000	0.000	0.000
242	2	255	LYS	1	0.835	0.899	52.909	-0.015	-0.015	0.000	0.000	0.000	0.000
243	2	256	ALA	0	0.005	0.017	56.218	0.000	0.000	0.000	0.000	0.000	0.000
244	2	257	ASP	-1	-0.799	-0.897	52.264	0.020	0.020	0.000	0.000	0.000	0.000
245	2	258	SER	0	-0.051	-0.033	52.986	-0.001	-0.001	0.000	0.000	0.000	0.000
246	2	259	LEU	0	0.030	0.032	47.669	0.000	0.000	0.000	0.000	0.000	0.000
247	2	260	TYR	0	-0.026	-0.010	51.716	-0.001	-0.001	0.000	0.000	0.000	0.000
248	2	261	VAL	0	0.016	0.006	50.124	0.000	0.000	0.000	0.000	0.000	0.000
249	2	262	SER	0	0.011	-0.005	53.160	-0.001	-0.001	0.000	0.000	0.000	0.000
250	2	263	ALA	0	-0.002	-0.013	53.516	0.000	0.000	0.000	0.000	0.000	0.000
251	2	264	VAL	0	0.010	0.016	55.513	0.000	0.000	0.000	0.000	0.000	0.000
252	2	265	ASP	-1	-0.768	-0.856	53.200	-0.001	-0.001	0.000	0.000	0.000	0.000
253	2	266	ILE	0	0.005	0.014	56.048	-0.001	-0.001	0.000	0.000	0.000	0.000
254	2	267	CYS	0	-0.017	-0.020	55.379	0.000	0.000	0.000	0.000	0.000	0.000
255	2	268	GLY	0	0.042	0.037	57.337	-0.001	-0.001	0.000	0.000	0.000	0.000
256	2	269	LEU	0	-0.035	-0.014	60.727	0.000	0.000	0.000	0.000	0.000	0.000
257	2	270	PHE	0	0.009	0.001	61.038	-0.001	-0.001	0.000	0.000	0.000	0.000
258	2	271	THR	0	-0.014	-0.006	63.411	0.001	0.001	0.000	0.000	0.000	0.000
259	2	272	ASN	0	0.035	0.025	66.099	0.000	0.000	0.000	0.000	0.000	0.000
260	2	273	THR	0	-0.002	-0.023	67.835	0.000	0.000	0.000	0.000	0.000	0.000
261	2	274	SER	0	-0.027	-0.019	69.680	0.000	0.000	0.000	0.000	0.000	0.000
262	2	275	GLY	0	-0.023	-0.007	71.132	0.000	0.000	0.000	0.000	0.000	0.000
263	2	276	THR	0	-0.008	-0.017	71.117	0.000	0.000	0.000	0.000	0.000	0.000
264	2	277	GLN	0	0.021	-0.002	67.684	-0.001	-0.001	0.000	0.000	0.000	0.000
265	2	278	GLN	0	0.000	-0.008	65.194	0.000	0.000	0.000	0.000	0.000	0.000
266	2	279	TRP	0	0.052	0.034	63.340	-0.001	-0.001	0.000	0.000	0.000	0.000
267	2	280	LYS	1	0.887	0.944	56.150	0.007	0.007	0.000	0.000	0.000	0.000
268	2	281	GLY	0	0.054	0.013	57.379	0.000	0.000	0.000	0.000	0.000	0.000
269	2	282	LEU	0	-0.070	-0.038	51.665	-0.001	-0.001	0.000	0.000	0.000	0.000
270	2	283	PRO	0	0.016	0.014	51.228	0.001	0.001	0.000	0.000	0.000	0.000
271	2	284	ARG	1	0.847	0.916	49.154	-0.001	-0.001	0.000	0.000	0.000	0.000
272	2	285	TYR	0	-0.024	-0.038	40.612	0.001	0.001	0.000	0.000	0.000	0.000
273	2	286	PHE	0	0.005	-0.004	45.923	0.000	0.000	0.000	0.000	0.000	0.000
274	2	287	LYS	1	0.817	0.904	36.708	-0.011	-0.011	0.000	0.000	0.000	0.000
275	2	288	ILE	0	0.003	0.003	42.659	0.000	0.000	0.000	0.000	0.000	0.000
276	2	289	THR	0	-0.012	0.005	38.167	0.000	0.000	0.000	0.000	0.000	0.000
277	2	290	LEU	0	-0.029	-0.006	41.234	0.000	0.000	0.000	0.000	0.000	0.000
278	2	291	ARG	1	0.858	0.889	40.443	-0.030	-0.030	0.000	0.000	0.000	0.000
279	2	292	LYS	1	0.872	0.950	42.088	-0.038	-0.038	0.000	0.000	0.000	0.000
280	2	293	ARG	1	0.815	0.901	44.429	-0.027	-0.027	0.000	0.000	0.000	0.000
281	2	294	SER	0	0.031	0.007	46.363	-0.001	-0.001	0.000	0.000	0.000	0.000
282	2	295	VAL	0	-0.045	-0.021	48.271	0.000	0.000	0.000	0.000	0.000	0.000
283	2	296	LYS	1	0.978	0.980	51.896	-0.023	-0.023	0.000	0.000	0.000	0.000
284	2	297	ASN	0	0.053	0.025	55.362	-0.002	-0.002	0.000	0.000	0.000	0.000
285	2	298	PRO	0	-0.051	-0.020	58.570	0.000	0.000	0.000	0.000	0.000	0.000
286	2	299	TYR	0	0.026	0.016	60.958	-0.001	-0.001	0.000	0.000	0.000	0.000
287	2	300	PRO	0	0.037	0.026	63.608	0.001	0.001	0.000	0.000	0.000	0.000
288	2	301	ILE	0	0.066	0.005	62.415	-0.001	-0.001	0.000	0.000	0.000	0.000
289	2	302	SER	0	0.045	0.023	66.301	0.000	0.000	0.000	0.000	0.000	0.000
290	2	303	PHE	0	0.019	0.028	67.002	-0.001	-0.001	0.000	0.000	0.000	0.000
291	2	304	LEU	0	-0.003	-0.006	62.904	0.000	0.000	0.000	0.000	0.000	0.000
292	2	305	LEU	0	-0.003	-0.006	67.302	0.000	0.000	0.000	0.000	0.000	0.000
293	2	306	SER	0	-0.013	-0.024	69.949	-0.001	-0.001	0.000	0.000	0.000	0.000
294	2	307	ASP	-1	-0.806	-0.881	69.639	0.013	0.013	0.000	0.000	0.000	0.000
295	2	308	LEU	0	-0.034	-0.015	69.745	-0.001	-0.001	0.000	0.000	0.000	0.000
296	2	309	ILE	0	0.006	0.009	72.184	0.000	0.000	0.000	0.000	0.000	0.000
297	2	310	ASN	0	-0.004	-0.006	75.472	-0.001	-0.001	0.000	0.000	0.000	0.000
298	2	311	ARG	1	0.819	0.909	68.741	-0.013	-0.013	0.000	0.000	0.000	0.000
299	2	312	ARG	1	0.875	0.934	71.236	-0.013	-0.013	0.000	0.000	0.000	0.000
300	2	313	THR	0	-0.003	-0.003	77.185	0.000	0.000	0.000	0.000	0.000	0.000
301	2	314	GLN	0	-0.018	-0.021	80.036	0.000	0.000	0.000	0.000	0.000	0.000
302	2	315	ARG	1	0.844	0.904	82.272	-0.008	-0.008	0.000	0.000	0.000	0.000
303	2	316	VAL	0	-0.015	-0.018	83.945	0.000	0.000	0.000	0.000	0.000	0.000
304	2	317	ASP	-1	-0.821	-0.865	87.222	0.008	0.008	0.000	0.000	0.000	0.000
305	2	318	GLY	0	0.012	-0.006	89.314	0.000	0.000	0.000	0.000	0.000	0.000
306	2	319	GLN	0	-0.014	0.007	92.065	0.000	0.000	0.000	0.000	0.000	0.000
307	2	320	PRO	0	0.016	0.025	91.167	0.000	0.000	0.000	0.000	0.000	0.000
308	2	321	MET	0	0.056	0.036	89.347	0.000	0.000	0.000	0.000	0.000	0.000
309	2	322	ILE	0	-0.004	-0.004	84.305	0.000	0.000	0.000	0.000	0.000	0.000
310	2	323	GLY	0	0.031	0.021	87.647	0.000	0.000	0.000	0.000	0.000	0.000
311	2	324	MET	0	-0.017	-0.021	88.469	0.000	0.000	0.000	0.000	0.000	0.000
312	2	325	SER	0	-0.023	-0.020	91.544	0.000	0.000	0.000	0.000	0.000	0.000
313	2	326	SER	0	-0.052	-0.017	90.594	0.000	0.000	0.000	0.000	0.000	0.000
314	2	327	GLN	0	0.010	-0.024	92.624	0.000	0.000	0.000	0.000	0.000	0.000
315	2	328	VAL	0	-0.048	-0.022	90.428	0.000	0.000	0.000	0.000	0.000	0.000
316	2	329	GLU	-1	-0.952	-0.973	93.580	0.008	0.008	0.000	0.000	0.000	0.000
317	2	330	GLU	-1	-0.875	-0.924	94.223	0.009	0.009	0.000	0.000	0.000	0.000
318	2	331	VAL	0	-0.042	-0.026	88.292	0.000	0.000	0.000	0.000	0.000	0.000
319	2	332	ARG	1	0.803	0.898	91.399	-0.009	-0.009	0.000	0.000	0.000	0.000
320	2	333	VAL	0	-0.029	-0.024	85.233	0.000	0.000	0.000	0.000	0.000	0.000
321	2	334	TYR	0	-0.017	-0.014	88.009	0.000	0.000	0.000	0.000	0.000	0.000
322	2	335	GLU	-1	-0.949	-0.975	81.231	0.015	0.015	0.000	0.000	0.000	0.000
323	2	336	ASP	-1	-0.932	-0.950	83.849	0.014	0.014	0.000	0.000	0.000	0.000
324	2	337	THR	0	-0.069	-0.042	86.804	0.000	0.000	0.000	0.000	0.000	0.000
325	2	338	GLU	-1	-0.834	-0.883	89.962	0.012	0.012	0.000	0.000	0.000	0.000
326	2	339	GLU	-1	-0.962	-0.984	92.424	0.011	0.011	0.000	0.000	0.000	0.000
327	2	340	LEU	0	-0.021	-0.020	95.883	0.000	0.000	0.000	0.000	0.000	0.000
328	2	341	PRO	0	0.034	0.030	96.213	0.000	0.000	0.000	0.000	0.000	0.000
329	2	342	GLY	0	-0.021	-0.021	98.500	0.000	0.000	0.000	0.000	0.000	0.000
330	2	343	ASP	-1	-0.840	-0.911	99.683	0.008	0.008	0.000	0.000	0.000	0.000
331	2	344	PRO	0	0.004	-0.006	99.120	0.000	0.000	0.000	0.000	0.000	0.000
332	2	345	ASP	-1	-0.853	-0.910	98.722	0.009	0.009	0.000	0.000	0.000	0.000
333	2	346	MET	0	-0.087	-0.044	93.664	0.000	0.000	0.000	0.000	0.000	0.000
334	2	347	ILE	0	0.005	-0.002	92.108	0.000	0.000	0.000	0.000	0.000	0.000
335	2	348	ARG	1	0.797	0.871	89.260	-0.011	-0.011	0.000	0.000	0.000	0.000
336	2	349	TYR	0	-0.013	-0.014	86.394	0.000	0.000	0.000	0.000	0.000	0.000
337	2	350	ILE	0	-0.009	-0.014	81.226	0.000	0.000	0.000	0.000	0.000	0.000
338	2	351	ASP	-1	-0.778	-0.869	82.854	0.011	0.011	0.000	0.000	0.000	0.000
339	2	352	GLU	-1	-1.001	-1.009	79.123	0.011	0.011	0.000	0.000	0.000	0.000
340	2	353	PHE	0	-0.102	-0.059	77.239	0.001	0.001	0.000	0.000	0.000	0.000
341	2	354	GLY	0	-0.036	0.004	79.238	0.000	0.000	0.000	0.000	0.000	0.000
342	2	355	GLN	0	0.007	-0.007	82.343	0.000	0.000	0.000	0.000	0.000	0.000
343	2	356	THR	0	0.000	-0.004	85.184	0.000	0.000	0.000	0.000	0.000	0.000
344	2	357	THR	0	-0.005	-0.009	88.316	0.000	0.000	0.000	0.000	0.000	0.000
345	2	358	THR	0	-0.030	-0.008	91.780	0.000	0.000	0.000	0.000	0.000	0.000
346	2	359	ARG	1	0.823	0.909	94.946	-0.008	-0.008	0.000	0.000	0.000	0.000
347	2	360	MET	0	0.040	0.032	98.131	0.000	0.000	0.000	0.000	0.000	0.000
348	2	361	GLN	0	-0.027	-0.011	99.352	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(2:14:PRO)