FMO DATABASE

FMODB ID: MNGKZ

Calculation Name: 5E4V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E4V

Chain ID: A

ChEMBL ID:

UniProt ID: Q89933

Base Structure: X-ray

Registration Date: 2023-09-24

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	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	409
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6437784.452972
FMO2-HF: Nuclear repulsion	6276844.601146
FMO2-HF: Total energy	-160939.851826
FMO2-MP2: Total energy	-161407.207076

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:12:ILE)

Summations of interaction energy for fragment #1(A:12:ILE)

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.
-0.464	1.357	-0.011	-0.806	-1.004	0.005

Interaction energy analysis for fragmet #1(A:12:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.025

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	14	HIS	0	0.032	0.023	3.662	0.516	2.337	-0.011	-0.806	-1.004	0.005
4	A	15	ILE	0	-0.010	-0.004	6.233	-0.016	-0.016	0.000	0.000	0.000	0.000
5	A	16	ILE	0	-0.015	0.006	8.689	-0.104	-0.104	0.000	0.000	0.000	0.000
6	A	17	ILE	0	-0.019	-0.016	12.242	0.022	0.022	0.000	0.000	0.000	0.000
7	A	18	VAL	0	-0.001	0.006	14.723	-0.056	-0.056	0.000	0.000	0.000	0.000
8	A	19	PRO	0	-0.037	-0.009	17.825	0.015	0.015	0.000	0.000	0.000	0.000
9	A	20	ILE	0	-0.007	0.002	20.809	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	21	PRO	0	0.022	-0.012	23.214	0.008	0.008	0.000	0.000	0.000	0.000
11	A	22	GLY	0	0.036	0.032	25.771	0.006	0.006	0.000	0.000	0.000	0.000
12	A	23	ASP	-1	-0.803	-0.863	26.916	0.095	0.095	0.000	0.000	0.000	0.000
13	A	24	SER	0	0.022	0.004	30.429	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	25	SER	0	-0.108	-0.054	32.792	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	26	ILE	0	0.034	-0.003	33.408	0.003	0.003	0.000	0.000	0.000	0.000
16	A	27	THR	0	0.032	0.017	34.862	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	28	THR	0	-0.032	-0.028	29.421	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	29	ARG	1	0.814	0.912	29.955	-0.072	-0.072	0.000	0.000	0.000	0.000
19	A	30	SER	0	0.006	0.006	30.788	0.000	0.000	0.000	0.000	0.000	0.000
20	A	31	ARG	1	0.824	0.906	31.500	-0.081	-0.081	0.000	0.000	0.000	0.000
21	A	32	LEU	0	0.001	-0.001	24.870	0.001	0.001	0.000	0.000	0.000	0.000
22	A	33	LEU	0	0.004	0.004	28.471	0.000	0.000	0.000	0.000	0.000	0.000
23	A	34	ASP	-1	-0.746	-0.849	29.806	0.053	0.053	0.000	0.000	0.000	0.000
24	A	35	ARG	1	0.829	0.896	28.157	-0.076	-0.076	0.000	0.000	0.000	0.000
25	A	36	LEU	0	0.007	0.010	23.386	0.001	0.001	0.000	0.000	0.000	0.000
26	A	37	VAL	0	-0.005	-0.001	26.477	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	38	ARG	1	0.795	0.874	28.781	-0.057	-0.057	0.000	0.000	0.000	0.000
28	A	39	LEU	0	-0.047	-0.014	21.603	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	40	ILE	0	-0.019	-0.028	23.686	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	41	GLY	0	-0.018	0.005	25.425	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	42	ASN	0	0.016	-0.003	25.442	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	43	PRO	0	-0.022	-0.007	25.235	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	44	ASP	-1	-0.791	-0.854	24.009	0.015	0.015	0.000	0.000	0.000	0.000
34	A	45	VAL	0	-0.056	-0.014	19.887	0.012	0.012	0.000	0.000	0.000	0.000
35	A	46	SER	0	0.011	0.004	15.357	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	47	GLY	0	0.069	0.019	16.626	0.012	0.012	0.000	0.000	0.000	0.000
37	A	48	PRO	0	0.035	0.004	12.051	0.011	0.011	0.000	0.000	0.000	0.000
38	A	49	LYS	1	0.867	0.940	14.274	-0.129	-0.129	0.000	0.000	0.000	0.000
39	A	50	LEU	0	0.035	0.026	16.657	0.007	0.007	0.000	0.000	0.000	0.000
40	A	51	THR	0	-0.034	-0.044	16.149	0.005	0.005	0.000	0.000	0.000	0.000
41	A	52	GLY	0	0.056	0.024	16.866	0.004	0.004	0.000	0.000	0.000	0.000
42	A	53	ALA	0	-0.004	-0.009	17.701	0.002	0.002	0.000	0.000	0.000	0.000
43	A	54	LEU	0	-0.008	-0.009	21.104	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	55	ILE	0	0.011	0.006	17.324	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	56	GLY	0	0.025	0.025	21.213	0.004	0.004	0.000	0.000	0.000	0.000
46	A	57	ILE	0	-0.014	-0.026	22.514	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	58	LEU	0	-0.041	-0.026	23.353	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	59	SER	0	-0.004	-0.013	22.752	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	60	LEU	0	-0.048	-0.027	25.394	0.003	0.003	0.000	0.000	0.000	0.000
50	A	61	PHE	0	-0.013	-0.002	28.005	0.000	0.000	0.000	0.000	0.000	0.000
51	A	62	VAL	0	0.003	0.020	27.059	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	63	GLU	-1	-0.864	-0.941	29.651	0.073	0.073	0.000	0.000	0.000	0.000
53	A	64	SER	0	0.016	0.011	26.137	0.009	0.009	0.000	0.000	0.000	0.000
54	A	65	PRO	0	0.026	0.011	24.325	0.002	0.002	0.000	0.000	0.000	0.000
55	A	66	GLY	0	0.055	0.016	21.064	0.001	0.001	0.000	0.000	0.000	0.000
56	A	67	GLN	0	0.016	0.012	20.749	0.000	0.000	0.000	0.000	0.000	0.000
57	A	68	LEU	0	-0.006	0.004	22.035	0.000	0.000	0.000	0.000	0.000	0.000
58	A	69	ILE	0	0.014	0.004	17.611	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	70	GLN	0	-0.026	-0.019	17.212	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	71	ARG	1	0.754	0.841	18.160	-0.058	-0.058	0.000	0.000	0.000	0.000
61	A	72	ILE	0	-0.032	-0.009	20.413	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	73	THR	0	-0.092	-0.035	15.558	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	74	ASP	-1	-0.898	-0.952	15.773	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	75	ASP	-1	-0.802	-0.913	11.968	-0.276	-0.276	0.000	0.000	0.000	0.000
65	A	76	PRO	0	-0.022	-0.003	10.096	0.051	0.051	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.856	-0.932	7.534	-0.600	-0.600	0.000	0.000	0.000	0.000
67	A	78	VAL	0	-0.024	-0.022	7.235	-0.182	-0.182	0.000	0.000	0.000	0.000
68	A	79	SER	0	-0.018	-0.006	7.212	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	80	ILE	0	0.021	0.021	9.190	0.086	0.086	0.000	0.000	0.000	0.000
70	A	81	ARG	1	0.828	0.922	11.530	-0.465	-0.465	0.000	0.000	0.000	0.000
71	A	82	LEU	0	0.011	0.004	13.254	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	83	LEU	0	-0.049	-0.028	16.870	0.045	0.045	0.000	0.000	0.000	0.000
73	A	84	GLU	-1	-0.892	-0.944	19.151	0.163	0.163	0.000	0.000	0.000	0.000
74	A	85	VAL	0	-0.048	-0.024	22.540	0.007	0.007	0.000	0.000	0.000	0.000
75	A	86	VAL	0	-0.002	0.001	25.185	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	87	GLN	0	0.029	-0.005	28.771	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	88	SER	0	-0.007	-0.026	30.784	0.005	0.005	0.000	0.000	0.000	0.000
78	A	89	ASP	-1	-0.921	-0.951	32.840	0.079	0.079	0.000	0.000	0.000	0.000
79	A	90	GLN	0	-0.077	-0.047	33.139	0.000	0.000	0.000	0.000	0.000	0.000
80	A	91	SER	0	-0.034	0.013	29.616	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	92	GLN	0	-0.044	-0.015	30.437	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	93	SER	0	-0.079	-0.051	28.746	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	94	GLY	0	0.027	0.012	30.904	0.000	0.000	0.000	0.000	0.000	0.000
84	A	95	LEU	0	-0.015	-0.033	27.580	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	96	THR	0	0.034	0.019	26.135	0.009	0.009	0.000	0.000	0.000	0.000
86	A	97	PHE	0	0.002	0.006	21.170	0.002	0.002	0.000	0.000	0.000	0.000
87	A	98	ALA	0	0.026	0.045	23.043	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	99	SER	0	0.146	0.028	21.547	0.022	0.022	0.000	0.000	0.000	0.000
89	A	100	ARG	1	0.607	0.815	16.054	-0.381	-0.381	0.000	0.000	0.000	0.000
90	A	101	GLY	0	0.114	0.044	20.401	0.036	0.036	0.000	0.000	0.000	0.000
91	A	102	THR	0	-0.066	-0.060	22.136	0.000	0.000	0.000	0.000	0.000	0.000
92	A	103	ASN	0	-0.055	-0.043	24.119	0.011	0.011	0.000	0.000	0.000	0.000
93	A	104	MET	0	-0.049	0.011	20.363	0.020	0.020	0.000	0.000	0.000	0.000
94	A	105	GLU	-1	-0.757	-0.891	23.570	0.166	0.166	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.872	-0.906	22.674	0.182	0.182	0.000	0.000	0.000	0.000
96	A	107	GLU	-1	-0.710	-0.836	17.074	0.407	0.407	0.000	0.000	0.000	0.000
97	A	108	ALA	0	-0.036	-0.012	21.407	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	109	ASP	-1	-0.713	-0.859	24.116	0.110	0.110	0.000	0.000	0.000	0.000
99	A	110	GLN	0	-0.115	-0.059	19.009	0.004	0.004	0.000	0.000	0.000	0.000
100	A	111	TYR	0	-0.064	-0.029	17.921	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	112	PHE	0	-0.046	-0.018	21.769	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	113	SER	0	0.040	0.033	23.953	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	121	ASP	-1	-0.902	-0.958	36.925	0.018	0.018	0.000	0.000	0.000	0.000
104	A	122	GLN	0	-0.016	-0.037	33.967	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	123	SER	0	0.032	0.041	35.878	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	124	ARG	1	0.728	0.817	27.478	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	125	PHE	0	0.039	0.018	29.379	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	126	GLY	0	-0.022	0.011	30.666	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	127	TRP	0	0.050	0.004	31.957	0.005	0.005	0.000	0.000	0.000	0.000
110	A	128	PHE	0	0.047	0.019	34.191	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	129	GLU	-1	-0.854	-0.916	37.246	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	130	ASN	0	0.000	-0.001	39.983	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	131	LYS	1	0.793	0.876	37.557	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	132	GLU	-1	-0.879	-0.928	42.201	0.017	0.017	0.000	0.000	0.000	0.000
115	A	133	ILE	0	-0.062	-0.011	38.540	0.002	0.002	0.000	0.000	0.000	0.000
116	A	134	SER	0	0.004	-0.016	39.985	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	135	ASP	-1	-0.914	-0.969	36.859	0.047	0.047	0.000	0.000	0.000	0.000
118	A	136	ILE	0	-0.040	-0.012	33.165	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	137	GLU	-1	-0.777	-0.862	35.571	0.070	0.070	0.000	0.000	0.000	0.000
120	A	138	VAL	0	-0.016	-0.008	37.170	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	139	GLN	0	0.012	-0.007	38.158	0.001	0.001	0.000	0.000	0.000	0.000
122	A	140	ASP	-1	-0.863	-0.917	40.487	0.037	0.037	0.000	0.000	0.000	0.000
123	A	141	PRO	0	0.058	0.008	38.861	0.001	0.001	0.000	0.000	0.000	0.000
124	A	142	GLU	-1	-0.772	-0.850	39.492	0.026	0.026	0.000	0.000	0.000	0.000
125	A	143	GLY	0	0.034	0.022	41.522	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	144	PHE	0	0.013	-0.004	31.690	0.000	0.000	0.000	0.000	0.000	0.000
127	A	145	ASN	0	-0.035	-0.027	36.646	0.002	0.002	0.000	0.000	0.000	0.000
128	A	146	MET	0	-0.015	0.010	37.827	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	147	ILE	0	0.025	0.030	35.376	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	148	LEU	0	0.019	0.016	30.486	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	149	GLY	0	0.034	0.011	34.020	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	150	THR	0	-0.021	-0.026	35.957	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	151	ILE	0	0.001	0.004	31.095	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	152	LEU	0	0.008	0.003	29.186	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	153	ALA	0	0.005	0.010	32.143	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	154	GLN	0	-0.093	-0.058	33.654	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	155	ILE	0	0.020	0.008	27.472	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	156	TRP	0	0.059	0.019	26.763	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	157	VAL	0	-0.023	-0.014	31.017	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	158	LEU	0	-0.050	-0.014	29.067	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	159	LEU	0	0.028	0.018	26.039	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	160	ALA	0	0.034	0.010	29.239	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	161	LYS	1	0.787	0.886	32.338	0.025	0.025	0.000	0.000	0.000	0.000
144	A	162	ALA	0	-0.036	-0.019	28.148	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	163	VAL	0	-0.013	-0.014	28.791	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	164	THR	0	-0.010	-0.004	31.114	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	165	ALA	0	-0.013	-0.001	32.630	0.001	0.001	0.000	0.000	0.000	0.000
148	A	166	PRO	0	-0.071	-0.021	34.117	0.002	0.002	0.000	0.000	0.000	0.000
149	A	167	ASP	-1	-0.796	-0.885	37.413	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	168	THR	0	-0.003	-0.007	38.233	0.000	0.000	0.000	0.000	0.000	0.000
151	A	169	ALA	0	0.019	0.011	40.430	0.003	0.003	0.000	0.000	0.000	0.000
152	A	170	ALA	0	0.068	0.041	38.254	0.002	0.002	0.000	0.000	0.000	0.000
153	A	171	ASP	-1	-0.791	-0.906	37.403	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	172	SER	0	-0.051	-0.021	39.104	0.004	0.004	0.000	0.000	0.000	0.000
155	A	173	GLU	-1	-0.878	-0.929	42.241	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	174	LEU	0	0.024	0.027	36.457	0.003	0.003	0.000	0.000	0.000	0.000
157	A	175	ARG	1	0.962	0.987	37.292	0.006	0.006	0.000	0.000	0.000	0.000
158	A	176	ARG	1	0.912	0.968	41.146	0.016	0.016	0.000	0.000	0.000	0.000
159	A	177	TRP	0	0.038	0.021	41.802	0.001	0.001	0.000	0.000	0.000	0.000
160	A	178	ILE	0	0.016	0.007	37.809	0.002	0.002	0.000	0.000	0.000	0.000
161	A	179	LYS	1	0.829	0.933	42.200	0.001	0.001	0.000	0.000	0.000	0.000
162	A	180	TYR	0	-0.035	-0.043	44.829	0.002	0.002	0.000	0.000	0.000	0.000
163	A	181	THR	0	0.024	0.021	43.991	0.001	0.001	0.000	0.000	0.000	0.000
164	A	182	GLN	0	0.025	0.034	40.822	0.004	0.004	0.000	0.000	0.000	0.000
165	A	183	GLN	0	-0.069	-0.031	44.158	0.000	0.000	0.000	0.000	0.000	0.000
166	A	184	ARG	1	0.925	0.957	45.885	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	185	ARG	1	0.851	0.886	40.438	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	186	VAL	0	0.046	0.031	39.446	0.001	0.001	0.000	0.000	0.000	0.000
169	A	187	VAL	0	-0.035	-0.033	41.381	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	188	GLY	0	0.005	-0.002	41.506	0.000	0.000	0.000	0.000	0.000	0.000
171	A	189	GLU	-1	-0.916	-0.958	42.403	0.018	0.018	0.000	0.000	0.000	0.000
172	A	190	PHE	0	0.008	0.004	37.846	0.001	0.001	0.000	0.000	0.000	0.000
173	A	191	ARG	1	0.834	0.921	37.475	0.003	0.003	0.000	0.000	0.000	0.000
174	A	192	LEU	0	-0.001	-0.003	32.273	0.001	0.001	0.000	0.000	0.000	0.000
175	A	193	GLU	-1	-0.787	-0.872	34.676	0.004	0.004	0.000	0.000	0.000	0.000
176	A	194	ARG	1	0.865	0.906	32.308	0.022	0.022	0.000	0.000	0.000	0.000
177	A	195	LYS	1	0.814	0.886	31.335	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	196	TRP	0	0.016	0.011	28.360	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	197	LEU	0	-0.002	-0.002	28.950	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	198	ASP	-1	-0.791	-0.889	29.022	-0.034	-0.034	0.000	0.000	0.000	0.000
181	A	199	VAL	0	0.027	0.035	24.013	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	200	VAL	0	0.025	0.015	24.276	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	201	ARG	1	0.812	0.906	24.865	0.036	0.036	0.000	0.000	0.000	0.000
184	A	202	ASN	0	-0.036	-0.021	23.386	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	203	ARG	1	0.854	0.911	15.772	0.078	0.078	0.000	0.000	0.000	0.000
186	A	204	ILE	0	0.014	0.003	20.479	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	205	ALA	0	-0.036	-0.011	22.277	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	206	GLU	-1	-0.893	-0.944	18.584	-0.107	-0.107	0.000	0.000	0.000	0.000
189	A	207	ASP	-1	-0.817	-0.864	15.907	-0.146	-0.146	0.000	0.000	0.000	0.000
190	A	208	LEU	0	0.044	0.017	14.584	0.025	0.025	0.000	0.000	0.000	0.000
191	A	209	SER	0	0.022	0.000	13.492	0.008	0.008	0.000	0.000	0.000	0.000
192	A	210	LEU	0	-0.035	-0.010	16.074	0.030	0.030	0.000	0.000	0.000	0.000
193	A	211	ARG	1	0.822	0.897	19.186	0.159	0.159	0.000	0.000	0.000	0.000
194	A	212	ARG	1	0.871	0.944	12.981	0.264	0.264	0.000	0.000	0.000	0.000
195	A	213	PHE	0	0.000	0.004	18.635	0.016	0.016	0.000	0.000	0.000	0.000
196	A	214	MET	0	-0.026	-0.009	20.129	0.008	0.008	0.000	0.000	0.000	0.000
197	A	215	VAL	0	0.044	0.013	22.503	0.006	0.006	0.000	0.000	0.000	0.000
198	A	216	ALA	0	0.018	0.016	20.704	0.005	0.005	0.000	0.000	0.000	0.000
199	A	217	LEU	0	-0.005	-0.007	22.861	0.006	0.006	0.000	0.000	0.000	0.000
200	A	218	ILE	0	-0.006	0.011	25.488	0.002	0.002	0.000	0.000	0.000	0.000
201	A	219	LEU	0	-0.047	-0.025	23.905	0.003	0.003	0.000	0.000	0.000	0.000
202	A	220	ASP	-1	-0.781	-0.866	25.711	0.037	0.037	0.000	0.000	0.000	0.000
203	A	221	ILE	0	-0.008	-0.004	27.629	0.003	0.003	0.000	0.000	0.000	0.000
204	A	222	LYS	1	0.922	0.951	30.513	0.022	0.022	0.000	0.000	0.000	0.000
205	A	223	ARG	1	0.843	0.940	24.705	0.012	0.012	0.000	0.000	0.000	0.000
206	A	224	THR	0	-0.034	-0.012	31.433	0.005	0.005	0.000	0.000	0.000	0.000
207	A	225	PRO	0	-0.039	-0.011	33.296	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	226	GLY	0	0.009	0.006	36.466	0.004	0.004	0.000	0.000	0.000	0.000
209	A	227	ASN	0	-0.031	-0.026	39.151	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	228	LYS	1	0.954	0.991	34.938	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	229	PRO	0	0.037	0.021	36.083	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	230	ARG	1	0.953	0.954	37.936	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	231	ILE	0	0.000	0.003	33.697	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	232	ALA	0	0.037	0.018	33.832	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	233	GLU	-1	-0.868	-0.937	34.832	0.005	0.005	0.000	0.000	0.000	0.000
216	A	234	MET	0	-0.064	-0.024	35.545	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	235	ILE	0	-0.045	-0.024	30.876	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	236	CYS	0	0.044	0.028	33.899	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	237	ASP	-1	-0.880	-0.932	34.891	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	238	ILE	0	-0.059	-0.026	33.200	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	239	ASP	-1	-0.815	-0.931	31.202	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	240	THR	0	-0.126	-0.074	33.172	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	241	TYR	0	-0.004	-0.026	35.982	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	242	ILE	0	-0.007	-0.008	30.627	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	243	VAL	0	-0.064	-0.039	31.229	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	244	GLU	-1	-0.968	-0.977	33.570	-0.028	-0.028	0.000	0.000	0.000	0.000
227	A	245	ALA	0	-0.003	-0.008	35.899	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	246	GLY	0	-0.025	-0.012	32.755	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	247	LEU	0	-0.027	-0.018	31.341	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	248	ALA	0	0.065	0.043	35.019	0.001	0.001	0.000	0.000	0.000	0.000
231	A	249	SER	0	-0.013	-0.015	37.933	0.000	0.000	0.000	0.000	0.000	0.000
232	A	250	PHE	0	0.060	0.038	34.681	0.001	0.001	0.000	0.000	0.000	0.000
233	A	251	ILE	0	0.054	0.024	36.786	0.001	0.001	0.000	0.000	0.000	0.000
234	A	252	LEU	0	-0.016	0.008	39.902	0.002	0.002	0.000	0.000	0.000	0.000
235	A	253	THR	0	0.004	-0.036	40.953	0.002	0.002	0.000	0.000	0.000	0.000
236	A	254	ILE	0	-0.038	-0.014	37.835	0.001	0.001	0.000	0.000	0.000	0.000
237	A	255	LYS	1	0.891	0.962	42.410	0.028	0.028	0.000	0.000	0.000	0.000
238	A	256	PHE	0	-0.025	-0.024	45.078	0.002	0.002	0.000	0.000	0.000	0.000
239	A	257	GLY	0	-0.016	-0.011	45.853	0.001	0.001	0.000	0.000	0.000	0.000
240	A	258	ILE	0	-0.015	-0.015	42.856	0.000	0.000	0.000	0.000	0.000	0.000
241	A	259	GLU	-1	-0.867	-0.948	44.101	-0.034	-0.034	0.000	0.000	0.000	0.000
242	A	260	THR	0	-0.076	-0.031	47.361	0.001	0.001	0.000	0.000	0.000	0.000
243	A	261	MET	0	-0.046	-0.016	48.995	0.001	0.001	0.000	0.000	0.000	0.000
244	A	262	TYR	0	0.014	0.002	51.157	0.002	0.002	0.000	0.000	0.000	0.000
245	A	263	PRO	0	0.056	0.001	52.511	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	264	ALA	0	0.012	0.008	52.809	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	265	LEU	0	-0.012	0.004	46.973	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	266	GLY	0	-0.046	-0.017	49.097	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	267	LEU	0	-0.069	-0.026	51.022	0.000	0.000	0.000	0.000	0.000	0.000
250	A	268	HIS	0	0.045	0.018	48.488	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	269	GLU	-1	-0.901	-0.970	47.622	-0.042	-0.042	0.000	0.000	0.000	0.000
252	A	270	PHE	0	-0.021	-0.005	45.529	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	271	ALA	0	-0.009	0.005	44.147	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	272	GLY	0	0.023	0.016	41.408	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	273	GLU	-1	-0.768	-0.902	39.700	-0.056	-0.056	0.000	0.000	0.000	0.000
256	A	274	LEU	0	0.027	0.012	39.470	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	275	SER	0	0.055	0.043	38.333	0.000	0.000	0.000	0.000	0.000	0.000
258	A	276	THR	0	-0.043	-0.013	34.517	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	277	LEU	0	0.022	-0.004	35.084	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	278	GLU	-1	-0.906	-0.944	36.251	-0.062	-0.062	0.000	0.000	0.000	0.000
261	A	279	SER	0	-0.040	-0.028	32.091	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	280	LEU	0	-0.078	-0.033	31.117	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	281	MET	0	0.020	0.008	32.216	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	282	ASN	0	-0.033	-0.017	31.898	0.001	0.001	0.000	0.000	0.000	0.000
265	A	283	LEU	0	-0.024	-0.007	25.520	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	284	TYR	0	0.011	-0.014	28.532	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	285	GLN	0	-0.014	-0.012	29.871	0.000	0.000	0.000	0.000	0.000	0.000
268	A	286	GLN	0	-0.041	-0.026	26.587	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	287	MET	0	-0.034	-0.003	22.420	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	288	GLY	0	0.033	0.020	26.093	0.002	0.002	0.000	0.000	0.000	0.000
271	A	289	GLU	-1	-0.938	-0.980	26.520	-0.032	-0.032	0.000	0.000	0.000	0.000
272	A	290	THR	0	-0.017	-0.015	22.941	0.003	0.003	0.000	0.000	0.000	0.000
273	A	291	ALA	0	-0.024	-0.009	26.231	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	292	PRO	0	0.005	0.006	28.559	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	293	TYR	0	0.062	0.018	25.887	0.001	0.001	0.000	0.000	0.000	0.000
276	A	294	MET	0	0.003	0.023	24.501	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	295	VAL	0	-0.040	-0.013	24.984	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	296	ILE	0	-0.005	-0.010	25.458	0.000	0.000	0.000	0.000	0.000	0.000
279	A	297	LEU	0	-0.010	0.012	20.373	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	298	GLU	-1	-0.885	-0.939	19.518	-0.226	-0.226	0.000	0.000	0.000	0.000
281	A	299	ASN	0	0.037	0.024	22.634	0.007	0.007	0.000	0.000	0.000	0.000
282	A	300	SER	0	0.029	0.020	22.716	0.013	0.013	0.000	0.000	0.000	0.000
283	A	301	ILE	0	0.035	0.015	22.504	0.010	0.010	0.000	0.000	0.000	0.000
284	A	302	GLN	0	0.049	0.018	26.492	0.012	0.012	0.000	0.000	0.000	0.000
285	A	303	ASN	0	-0.051	-0.040	28.332	0.012	0.012	0.000	0.000	0.000	0.000
286	A	304	LYS	1	0.910	0.977	26.563	0.125	0.125	0.000	0.000	0.000	0.000
287	A	305	PHE	0	0.024	0.020	28.483	0.003	0.003	0.000	0.000	0.000	0.000
288	A	306	SER	0	-0.018	0.006	32.450	0.009	0.009	0.000	0.000	0.000	0.000
289	A	307	ALA	0	0.047	0.001	34.763	0.000	0.000	0.000	0.000	0.000	0.000
290	A	308	GLY	0	-0.032	-0.013	37.042	0.001	0.001	0.000	0.000	0.000	0.000
291	A	309	SER	0	-0.065	-0.046	33.543	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	310	TYR	0	-0.077	-0.049	35.827	0.001	0.001	0.000	0.000	0.000	0.000
293	A	311	PRO	0	0.026	0.028	39.927	0.003	0.003	0.000	0.000	0.000	0.000
294	A	312	LEU	0	0.007	0.021	42.305	0.003	0.003	0.000	0.000	0.000	0.000
295	A	313	LEU	0	0.029	0.013	42.730	0.003	0.003	0.000	0.000	0.000	0.000
296	A	314	TRP	0	0.024	0.011	41.949	0.002	0.002	0.000	0.000	0.000	0.000
297	A	315	SER	0	0.006	-0.018	44.069	0.003	0.003	0.000	0.000	0.000	0.000
298	A	316	TYR	0	0.023	0.002	47.230	0.003	0.003	0.000	0.000	0.000	0.000
299	A	317	ALA	0	0.007	0.010	45.578	0.002	0.002	0.000	0.000	0.000	0.000
300	A	318	MET	0	-0.035	-0.008	45.934	0.002	0.002	0.000	0.000	0.000	0.000
301	A	319	GLY	0	-0.001	0.008	48.484	0.002	0.002	0.000	0.000	0.000	0.000
302	A	320	VAL	0	-0.039	-0.012	50.354	0.002	0.002	0.000	0.000	0.000	0.000
303	A	321	GLY	0	0.039	0.014	49.885	0.001	0.001	0.000	0.000	0.000	0.000
304	A	322	VAL	0	-0.042	-0.024	50.823	0.002	0.002	0.000	0.000	0.000	0.000
305	A	323	GLU	-1	-0.835	-0.894	53.242	-0.020	-0.020	0.000	0.000	0.000	0.000
306	A	324	LEU	0	-0.034	-0.010	52.170	0.001	0.001	0.000	0.000	0.000	0.000
307	A	325	GLU	-1	-0.829	-0.922	50.589	-0.023	-0.023	0.000	0.000	0.000	0.000
308	A	326	ASN	0	-0.074	-0.021	54.726	0.001	0.001	0.000	0.000	0.000	0.000
309	A	327	SER	0	-0.012	-0.008	53.193	0.001	0.001	0.000	0.000	0.000	0.000
310	A	328	MET	0	-0.023	-0.017	51.996	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	329	GLY	0	-0.003	-0.022	52.543	0.000	0.000	0.000	0.000	0.000	0.000
312	A	330	GLY	0	0.053	0.035	48.786	0.000	0.000	0.000	0.000	0.000	0.000
313	A	331	LEU	0	-0.057	-0.001	47.035	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	332	ASN	0	0.023	-0.027	43.655	0.001	0.001	0.000	0.000	0.000	0.000
315	A	333	PHE	0	-0.024	-0.002	44.721	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	334	GLY	0	0.004	0.015	46.273	0.000	0.000	0.000	0.000	0.000	0.000
317	A	335	ARG	1	0.837	0.900	39.307	0.043	0.043	0.000	0.000	0.000	0.000
318	A	336	SER	0	0.012	-0.006	42.242	0.002	0.002	0.000	0.000	0.000	0.000
319	A	337	TYR	0	0.008	0.008	38.200	0.001	0.001	0.000	0.000	0.000	0.000
320	A	338	PHE	0	-0.009	0.008	43.843	0.000	0.000	0.000	0.000	0.000	0.000
321	A	339	ASP	-1	-0.805	-0.903	46.347	-0.036	-0.036	0.000	0.000	0.000	0.000
322	A	340	PRO	0	0.016	-0.008	49.183	0.001	0.001	0.000	0.000	0.000	0.000
323	A	341	ALA	0	0.003	0.003	52.341	0.002	0.002	0.000	0.000	0.000	0.000
324	A	342	TYR	0	0.015	0.006	49.635	0.001	0.001	0.000	0.000	0.000	0.000
325	A	343	PHE	0	0.013	0.032	50.356	0.001	0.001	0.000	0.000	0.000	0.000
326	A	344	ARG	1	0.880	0.934	52.218	0.024	0.024	0.000	0.000	0.000	0.000
327	A	345	LEU	0	-0.016	-0.006	52.350	0.001	0.001	0.000	0.000	0.000	0.000
328	A	346	GLY	0	0.044	0.006	52.540	0.001	0.001	0.000	0.000	0.000	0.000
329	A	347	GLN	0	-0.007	-0.032	53.365	0.001	0.001	0.000	0.000	0.000	0.000
330	A	348	GLU	-1	-0.808	-0.882	56.252	-0.021	-0.021	0.000	0.000	0.000	0.000
331	A	349	MET	0	-0.051	-0.013	54.501	0.001	0.001	0.000	0.000	0.000	0.000
332	A	350	VAL	0	0.049	0.035	54.841	0.001	0.001	0.000	0.000	0.000	0.000
333	A	351	ARG	1	0.834	0.903	57.243	0.023	0.023	0.000	0.000	0.000	0.000
334	A	352	ARG	1	0.869	0.915	60.165	0.024	0.024	0.000	0.000	0.000	0.000
335	A	353	SER	0	-0.033	-0.001	57.007	0.001	0.001	0.000	0.000	0.000	0.000
336	A	354	ALA	0	0.063	0.037	59.841	0.001	0.001	0.000	0.000	0.000	0.000
337	A	355	GLY	0	0.028	0.014	62.219	0.001	0.001	0.000	0.000	0.000	0.000
338	A	356	LYS	1	0.884	0.943	59.164	0.023	0.023	0.000	0.000	0.000	0.000
339	A	357	VAL	0	-0.032	-0.001	60.704	0.000	0.000	0.000	0.000	0.000	0.000
340	A	358	SER	0	0.029	0.010	63.563	0.001	0.001	0.000	0.000	0.000	0.000
341	A	359	SER	0	-0.035	-0.019	67.091	0.000	0.000	0.000	0.000	0.000	0.000
342	A	360	THR	0	-0.060	-0.035	64.393	0.000	0.000	0.000	0.000	0.000	0.000
343	A	361	LEU	0	0.069	0.045	66.806	0.001	0.001	0.000	0.000	0.000	0.000
344	A	362	ALA	0	-0.026	-0.019	68.338	0.001	0.001	0.000	0.000	0.000	0.000
345	A	363	SER	0	-0.064	-0.047	69.744	0.000	0.000	0.000	0.000	0.000	0.000
346	A	364	GLU	-1	-0.923	-0.970	66.734	-0.015	-0.015	0.000	0.000	0.000	0.000
347	A	365	LEU	0	-0.072	-0.033	71.274	0.001	0.001	0.000	0.000	0.000	0.000
348	A	366	GLY	0	-0.027	0.002	74.063	0.001	0.001	0.000	0.000	0.000	0.000
349	A	367	ILE	0	-0.080	-0.028	74.827	0.000	0.000	0.000	0.000	0.000	0.000
350	A	368	THR	0	-0.028	-0.046	75.469	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	369	ALA	0	0.076	0.014	73.784	0.000	0.000	0.000	0.000	0.000	0.000
352	A	370	GLU	-1	-0.835	-0.882	74.792	-0.015	-0.015	0.000	0.000	0.000	0.000
353	A	371	ASP	-1	-0.878	-0.912	76.961	-0.013	-0.013	0.000	0.000	0.000	0.000
354	A	372	ALA	0	-0.006	0.001	71.906	0.000	0.000	0.000	0.000	0.000	0.000
355	A	373	ARG	1	0.788	0.861	71.956	0.015	0.015	0.000	0.000	0.000	0.000
356	A	374	LEU	0	0.067	0.039	71.906	0.000	0.000	0.000	0.000	0.000	0.000
357	A	375	VAL	0	0.008	0.009	70.355	0.000	0.000	0.000	0.000	0.000	0.000
358	A	376	SER	0	-0.014	-0.003	67.443	0.000	0.000	0.000	0.000	0.000	0.000
359	A	377	GLU	-1	-0.916	-0.971	68.180	-0.016	-0.016	0.000	0.000	0.000	0.000
360	A	378	ILE	0	0.026	0.003	69.185	0.000	0.000	0.000	0.000	0.000	0.000
361	A	379	ALA	0	0.005	0.029	66.235	0.000	0.000	0.000	0.000	0.000	0.000
362	A	380	MET	0	-0.029	-0.017	63.686	0.000	0.000	0.000	0.000	0.000	0.000
363	A	381	HIS	0	-0.013	-0.007	65.263	0.000	0.000	0.000	0.000	0.000	0.000
364	A	382	THR	0	-0.028	-0.030	66.030	0.000	0.000	0.000	0.000	0.000	0.000
365	A	383	THR	0	-0.055	-0.018	60.579	0.000	0.000	0.000	0.000	0.000	0.000
366	A	384	GLU	-1	-0.930	-0.975	62.554	-0.020	-0.020	0.000	0.000	0.000	0.000
367	A	385	ASP	-1	-0.824	-0.873	63.604	-0.014	-0.014	0.000	0.000	0.000	0.000
368	A	386	LYS	1	0.849	0.902	59.019	0.020	0.020	0.000	0.000	0.000	0.000
369	A	387	ILE	0	-0.009	0.001	63.206	0.000	0.000	0.000	0.000	0.000	0.000
370	A	388	SER	0	-0.005	-0.032	65.438	0.001	0.001	0.000	0.000	0.000	0.000
371	A	389	ARG	1	0.815	0.914	58.468	0.019	0.019	0.000	0.000	0.000	0.000
372	A	390	MET	0	-0.025	-0.004	59.052	0.001	0.001	0.000	0.000	0.000	0.000
373	A	391	ALA	0	-0.004	-0.002	63.575	0.001	0.001	0.000	0.000	0.000	0.000
374	A	392	GLU	-1	-0.853	-0.927	65.298	-0.011	-0.011	0.000	0.000	0.000	0.000
375	A	393	GLU	-1	-0.781	-0.867	60.682	-0.013	-0.013	0.000	0.000	0.000	0.000
376	A	394	GLN	0	-0.044	-0.025	62.998	0.001	0.001	0.000	0.000	0.000	0.000
377	A	395	ALA	0	-0.001	0.004	65.277	0.001	0.001	0.000	0.000	0.000	0.000
378	A	396	ARG	1	0.772	0.865	61.308	0.013	0.013	0.000	0.000	0.000	0.000
379	A	397	HIS	0	-0.007	-0.014	60.378	0.001	0.001	0.000	0.000	0.000	0.000
380	A	398	VAL	0	-0.002	0.002	64.946	0.001	0.001	0.000	0.000	0.000	0.000
381	A	399	LYS	1	0.836	0.907	67.879	0.007	0.007	0.000	0.000	0.000	0.000
382	A	400	ASN	0	0.034	0.008	63.915	0.001	0.001	0.000	0.000	0.000	0.000
383	A	401	GLY	0	0.047	0.033	66.074	0.001	0.001	0.000	0.000	0.000	0.000
384	A	402	LEU	0	-0.025	-0.023	66.833	0.001	0.001	0.000	0.000	0.000	0.000
385	A	403	GLU	-1	-0.784	-0.849	69.129	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	404	CYS	0	-0.026	-0.010	65.525	0.000	0.000	0.000	0.000	0.000	0.000
387	A	405	ILE	0	0.019	0.010	67.290	0.001	0.001	0.000	0.000	0.000	0.000
388	A	406	ARG	1	0.792	0.859	69.875	0.005	0.005	0.000	0.000	0.000	0.000
389	A	407	ALA	0	-0.034	-0.017	69.101	0.000	0.000	0.000	0.000	0.000	0.000
390	A	408	LEU	0	0.023	0.011	65.654	0.000	0.000	0.000	0.000	0.000	0.000
391	A	409	LYS	1	0.877	0.940	69.945	0.001	0.001	0.000	0.000	0.000	0.000
392	A	410	ALA	0	-0.079	-0.048	73.479	0.000	0.000	0.000	0.000	0.000	0.000
393	A	411	GLU	-1	-0.903	-0.950	70.469	0.000	0.000	0.000	0.000	0.000	0.000
394	A	412	PRO	0	-0.027	0.024	70.430	0.000	0.000	0.000	0.000	0.000	0.000
395	A	413	ILE	0	0.006	-0.026	64.498	0.000	0.000	0.000	0.000	0.000	0.000
396	A	414	GLY	0	0.002	0.010	66.573	0.000	0.000	0.000	0.000	0.000	0.000
397	A	415	SER	0	0.031	0.002	65.548	0.000	0.000	0.000	0.000	0.000	0.000
398	A	416	LEU	0	0.012	0.019	61.953	0.000	0.000	0.000	0.000	0.000	0.000
399	A	417	ALA	0	0.066	0.043	61.326	0.000	0.000	0.000	0.000	0.000	0.000
400	A	418	ILE	0	-0.026	-0.021	60.913	0.000	0.000	0.000	0.000	0.000	0.000
401	A	419	GLU	-1	-0.962	-0.973	61.805	0.008	0.008	0.000	0.000	0.000	0.000
402	A	420	GLU	-1	-0.928	-0.974	57.385	0.005	0.005	0.000	0.000	0.000	0.000
403	A	421	ALA	0	-0.022	-0.015	57.007	0.000	0.000	0.000	0.000	0.000	0.000
404	A	422	MET	0	-0.018	-0.004	57.359	0.000	0.000	0.000	0.000	0.000	0.000
405	A	423	ALA	0	-0.022	-0.023	56.313	0.001	0.001	0.000	0.000	0.000	0.000
406	A	424	ALA	0	-0.041	-0.011	53.437	0.001	0.001	0.000	0.000	0.000	0.000
407	A	425	TRP	0	-0.097	-0.067	53.430	0.000	0.000	0.000	0.000	0.000	0.000
408	A	426	SER	0	-0.090	-0.057	54.217	0.000	0.000	0.000	0.000	0.000	0.000
409	A	427	GLU	-1	-0.943	-0.926	49.633	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ILE)