FMO DATABASE

FMODB ID: 7611K

Calculation Name: 1NI5-A-Xray372

Preferred Name: tRNA(Ile)-lysidine synthase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1NI5

Chain ID: A

ChEMBL ID: CHEMBL3309031

UniProt ID: P52097

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:

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	433
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6970925.948392
FMO2-HF: Nuclear repulsion	6802757.645559
FMO2-HF: Total energy	-168168.302833
FMO2-MP2: Total energy	-168664.128615

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-13.526	-6.977	2.329	-3.897	-4.981	0.006

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.073 / q_NPA : 0.021

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	2	THR	0	0.093	0.046	3.043	-3.184	-1.045	0.026	-0.989	-1.176	0.000
4	A	3	LEU	0	-0.029	-0.016	2.290	-0.937	0.103	1.820	-1.227	-1.633	-0.002
5	A	4	THR	0	-0.055	-0.044	3.121	-1.701	-0.100	0.047	-0.784	-0.864	0.005
6	A	5	LEU	0	0.066	0.029	5.509	-0.520	-0.393	-0.001	-0.008	-0.118	0.000
7	A	6	ASN	0	-0.007	0.003	6.882	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.926	0.977	7.414	-1.017	-1.017	0.000	0.000	0.000	0.000
9	A	8	GLN	0	-0.112	-0.076	9.092	0.001	0.001	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.014	0.000	11.769	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.074	0.056	12.810	-0.060	-0.060	0.000	0.000	0.000	0.000
12	A	11	THR	0	-0.080	-0.010	14.946	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.016	-0.002	17.115	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.987	0.999	17.932	-0.119	-0.119	0.000	0.000	0.000	0.000
15	A	14	GLN	0	0.019	0.020	20.283	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	15	ILE	0	0.019	0.039	16.644	0.008	0.008	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.049	0.026	20.043	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.010	-0.008	17.132	0.017	0.017	0.000	0.000	0.000	0.000
19	A	18	ALA	0	-0.035	-0.018	19.862	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	19	PHE	0	0.004	-0.011	18.610	0.028	0.028	0.000	0.000	0.000	0.000
21	A	20	SER	0	0.003	0.012	21.468	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	21	GLY	0	0.075	-0.023	21.281	0.018	0.018	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.060	0.039	20.739	0.009	0.009	0.000	0.000	0.000	0.000
24	A	23	LEU	0	0.013	0.019	14.556	0.020	0.020	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.803	-0.889	14.544	0.495	0.495	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.013	-0.016	14.800	0.043	0.043	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.056	-0.031	15.652	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.047	-0.034	10.323	0.001	0.001	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.018	0.003	11.331	0.063	0.063	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.003	-0.009	12.740	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	30	HIS	0	0.045	0.030	10.415	0.050	0.050	0.000	0.000	0.000	0.000
32	A	31	GLN	0	0.009	-0.011	6.988	-0.221	-0.221	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.016	-0.005	10.333	-0.093	-0.093	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.019	-0.004	13.032	-0.061	-0.061	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.002	-0.007	9.099	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	35	TRP	0	-0.020	-0.025	10.821	-0.049	-0.049	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.872	0.937	11.901	-0.170	-0.170	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.083	-0.037	14.370	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.900	-0.940	11.196	-0.201	-0.201	0.000	0.000	0.000	0.000
40	A	39	ASN	0	-0.104	-0.034	13.700	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.065	0.013	16.496	0.025	0.025	0.000	0.000	0.000	0.000
42	A	41	GLY	0	-0.020	-0.006	20.040	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	42	VAL	0	-0.052	-0.011	16.968	0.009	0.009	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.016	0.002	20.036	0.001	0.001	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.013	-0.017	16.638	0.015	0.015	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.799	0.894	20.455	-0.160	-0.160	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.029	0.036	20.970	0.025	0.025	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.017	-0.005	22.534	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	48	HIS	0	-0.015	0.003	24.746	0.007	0.007	0.000	0.000	0.000	0.000
50	A	49	VAL	0	-0.025	-0.025	26.373	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	50	HIS	1	0.905	0.958	29.039	-0.118	-0.118	0.000	0.000	0.000	0.000
52	A	51	HIS	0	-0.055	-0.032	28.801	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.014	0.006	33.702	0.003	0.003	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.018	-0.008	36.208	0.001	0.001	0.000	0.000	0.000	0.000
55	A	54	SER	0	0.024	0.008	32.265	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.062	0.030	35.128	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	56	ASN	0	0.033	0.007	31.675	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	57	ALA	0	-0.009	0.010	32.163	0.006	0.006	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.906	-0.959	32.212	0.111	0.111	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.023	0.009	31.755	0.000	0.000	0.000	0.000	0.000	0.000
61	A	60	TRP	0	0.049	0.009	27.676	0.007	0.007	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.012	0.003	27.576	0.010	0.010	0.000	0.000	0.000	0.000
63	A	62	THR	0	0.031	0.023	28.612	0.001	0.001	0.000	0.000	0.000	0.000
64	A	63	HIS	0	0.017	0.011	21.925	0.004	0.004	0.000	0.000	0.000	0.000
65	A	64	CYS	0	-0.100	-0.065	24.172	0.016	0.016	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.851	-0.934	24.789	0.124	0.124	0.000	0.000	0.000	0.000
67	A	66	ASN	0	-0.044	-0.018	26.103	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.002	0.020	20.802	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	68	CYS	0	-0.004	0.011	21.644	0.006	0.006	0.000	0.000	0.000	0.000
70	A	69	GLN	0	0.027	0.022	22.746	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	70	GLN	0	-0.064	-0.023	21.705	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	71	TRP	0	-0.005	-0.014	16.198	0.008	0.008	0.000	0.000	0.000	0.000
73	A	72	GLN	0	-0.046	-0.012	20.372	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	73	VAL	0	-0.024	-0.015	19.381	0.001	0.001	0.000	0.000	0.000	0.000
75	A	74	PRO	0	-0.012	0.010	22.711	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	75	LEU	0	0.025	-0.019	24.276	0.015	0.015	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.013	0.012	26.512	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.033	-0.003	27.954	0.013	0.013	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.842	-0.900	30.389	0.110	0.110	0.000	0.000	0.000	0.000
80	A	79	ARG	1	0.965	0.964	32.131	-0.101	-0.101	0.000	0.000	0.000	0.000
81	A	80	VAL	0	0.003	0.009	33.983	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	81	GLN	0	0.004	0.002	35.515	0.006	0.006	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.044	-0.033	37.717	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	83	ALA	0	0.029	0.002	37.797	0.006	0.006	0.000	0.000	0.000	0.000
85	A	84	GLN	0	-0.049	-0.017	40.118	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.875	-0.933	42.620	0.073	0.073	0.000	0.000	0.000	0.000
87	A	86	GLY	0	-0.022	0.010	41.927	0.000	0.000	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.034	-0.026	36.736	0.002	0.002	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.099	0.028	36.162	0.002	0.002	0.000	0.000	0.000	0.000
90	A	89	ILE	0	0.104	0.065	30.492	0.001	0.001	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.927	-0.963	28.315	0.188	0.188	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.094	-0.068	31.115	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	92	GLN	0	0.022	0.032	33.200	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.060	0.019	31.557	0.000	0.000	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.913	0.961	24.187	-0.213	-0.213	0.000	0.000	0.000	0.000
96	A	95	GLN	0	-0.010	0.013	29.720	0.006	0.006	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.070	0.034	32.164	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.942	0.979	25.871	-0.208	-0.208	0.000	0.000	0.000	0.000
99	A	98	TYR	0	0.022	0.007	23.102	0.006	0.006	0.000	0.000	0.000	0.000
100	A	99	GLN	0	0.001	0.005	28.829	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	100	ALA	0	-0.004	-0.006	29.999	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	101	PHE	0	-0.033	-0.017	24.640	0.004	0.004	0.000	0.000	0.000	0.000
103	A	102	ALA	0	0.004	-0.004	28.020	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	103	ARG	1	0.822	0.899	30.209	-0.119	-0.119	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.070	-0.039	29.650	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.008	0.008	24.949	0.009	0.009	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.018	-0.013	27.634	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	107	PRO	0	0.023	0.009	27.920	0.009	0.009	0.000	0.000	0.000	0.000
109	A	108	GLY	0	0.011	-0.004	26.452	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	109	GLU	-1	-0.791	-0.899	23.369	0.167	0.167	0.000	0.000	0.000	0.000
111	A	110	VAL	0	-0.041	-0.029	18.667	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.006	0.013	20.653	0.012	0.012	0.000	0.000	0.000	0.000
113	A	112	VAL	0	0.002	-0.003	15.001	0.020	0.020	0.000	0.000	0.000	0.000
114	A	113	THR	0	-0.064	-0.084	17.520	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.035	0.002	15.119	0.052	0.052	0.000	0.000	0.000	0.000
116	A	115	GLN	0	0.036	0.080	16.088	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	116	HIS	0	0.006	-0.010	12.703	0.056	0.056	0.000	0.000	0.000	0.000
118	A	117	LEU	0	0.011	0.016	12.394	-0.098	-0.098	0.000	0.000	0.000	0.000
119	A	118	ASP	-1	-0.894	-0.961	14.435	0.337	0.337	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.759	-0.877	17.294	0.370	0.370	0.000	0.000	0.000	0.000
121	A	120	GLN	0	0.007	0.002	15.718	-0.071	-0.071	0.000	0.000	0.000	0.000
122	A	121	CYS	0	-0.067	-0.016	18.613	-0.050	-0.050	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.834	-0.936	20.455	0.239	0.239	0.000	0.000	0.000	0.000
124	A	123	THR	0	-0.068	-0.028	21.741	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	124	PHE	0	0.009	0.007	22.127	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.042	0.016	24.078	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.024	-0.012	26.450	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	127	ALA	0	-0.028	-0.019	26.916	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	128	LEU	0	0.058	0.018	27.652	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.920	0.997	29.795	-0.120	-0.120	0.000	0.000	0.000	0.000
131	A	130	ARG	1	0.877	0.937	29.067	-0.135	-0.135	0.000	0.000	0.000	0.000
132	A	131	GLY	0	-0.029	-0.016	32.984	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	132	SER	0	-0.131	-0.058	29.749	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	133	GLY	0	0.046	0.002	30.731	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	134	PRO	0	0.099	0.023	27.056	0.009	0.009	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.048	0.037	26.046	0.010	0.010	0.000	0.000	0.000	0.000
137	A	136	GLY	0	-0.061	-0.046	26.282	0.009	0.009	0.000	0.000	0.000	0.000
138	A	137	LEU	0	-0.056	-0.003	25.205	0.012	0.012	0.000	0.000	0.000	0.000
139	A	138	SER	0	-0.003	-0.004	22.047	0.004	0.004	0.000	0.000	0.000	0.000
140	A	139	ALA	0	-0.032	-0.025	20.512	0.024	0.024	0.000	0.000	0.000	0.000
141	A	140	MET	0	-0.080	-0.027	18.537	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	141	ALA	0	0.045	0.027	17.802	0.018	0.018	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.793	-0.902	10.770	0.758	0.758	0.000	0.000	0.000	0.000
144	A	143	VAL	0	0.008	-0.012	15.266	0.017	0.017	0.000	0.000	0.000	0.000
145	A	144	SER	0	-0.038	-0.001	18.058	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	145	GLU	-1	-0.881	-0.939	21.742	0.142	0.142	0.000	0.000	0.000	0.000
147	A	146	PHE	0	-0.084	-0.063	24.746	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	147	ALA	0	0.029	0.004	26.362	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	148	GLY	0	0.004	0.018	29.249	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	149	THR	0	-0.008	0.012	24.301	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	ARG	1	0.925	0.911	19.283	-0.203	-0.203	0.000	0.000	0.000	0.000
152	A	151	LEU	0	-0.058	-0.029	19.630	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	ILE	0	-0.009	-0.009	14.335	0.006	0.006	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.859	0.912	15.024	-0.347	-0.347	0.000	0.000	0.000	0.000
155	A	154	PRO	0	0.059	0.024	10.286	0.043	0.043	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.024	-0.017	8.953	0.174	0.174	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.003	0.015	10.670	-0.046	-0.046	0.000	0.000	0.000	0.000
158	A	157	ALA	0	-0.015	-0.022	8.565	-0.091	-0.091	0.000	0.000	0.000	0.000
159	A	158	ARG	1	0.861	0.942	2.438	-7.221	-5.653	0.438	-0.880	-1.126	0.003
160	A	159	THR	0	0.075	0.010	8.994	-0.212	-0.212	0.000	0.000	0.000	0.000
161	A	160	ARG	1	1.013	1.000	11.079	-0.273	-0.273	0.000	0.000	0.000	0.000
162	A	161	GLY	0	-0.005	0.000	12.779	0.011	0.011	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.774	-0.872	6.036	1.631	1.631	0.000	0.000	0.000	0.000
164	A	163	LEU	0	0.036	0.007	9.218	0.226	0.226	0.000	0.000	0.000	0.000
165	A	164	VAL	0	-0.031	-0.002	11.039	-0.068	-0.068	0.000	0.000	0.000	0.000
166	A	165	GLN	0	-0.033	-0.026	8.942	0.006	0.006	0.000	0.000	0.000	0.000
167	A	166	TRP	0	-0.029	-0.017	4.254	0.114	0.188	-0.001	-0.009	-0.064	0.000
168	A	167	ALA	0	0.035	-0.016	9.735	-0.170	-0.170	0.000	0.000	0.000	0.000
169	A	168	ARG	1	0.918	0.975	12.978	-0.432	-0.432	0.000	0.000	0.000	0.000
170	A	169	GLN	0	-0.042	-0.013	7.764	-0.170	-0.170	0.000	0.000	0.000	0.000
171	A	170	TYR	0	-0.014	0.001	6.920	-0.181	-0.181	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.946	-0.961	13.046	0.181	0.181	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.017	-0.003	12.491	-0.032	-0.032	0.000	0.000	0.000	0.000
174	A	173	ARG	1	0.877	0.937	16.780	-0.184	-0.184	0.000	0.000	0.000	0.000
175	A	174	TRP	0	-0.078	-0.030	17.220	0.027	0.027	0.000	0.000	0.000	0.000
176	A	175	ILE	0	-0.023	0.017	20.761	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.900	-0.994	21.432	0.321	0.321	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.917	-0.944	24.510	0.146	0.146	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.850	-0.939	26.585	0.166	0.166	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.034	0.002	27.512	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	180	ASN	0	-0.039	-0.026	30.666	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	181	GLN	0	-0.018	-0.018	32.180	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	ASP	-1	-0.836	-0.912	31.383	0.131	0.131	0.000	0.000	0.000	0.000
184	A	183	ASP	-1	-0.926	-0.995	32.103	0.127	0.127	0.000	0.000	0.000	0.000
185	A	184	SER	0	0.002	0.008	33.159	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	185	TYR	0	-0.076	-0.022	31.975	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	186	ASP	-1	-0.910	-0.971	30.858	0.134	0.134	0.000	0.000	0.000	0.000
188	A	187	ARG	1	0.880	0.938	23.736	-0.210	-0.210	0.000	0.000	0.000	0.000
189	A	188	ASN	0	0.036	0.020	26.264	0.023	0.023	0.000	0.000	0.000	0.000
190	A	189	PHE	0	-0.008	0.005	28.144	0.003	0.003	0.000	0.000	0.000	0.000
191	A	190	LEU	0	-0.031	-0.022	25.615	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	191	ARG	1	0.993	1.001	20.532	-0.272	-0.272	0.000	0.000	0.000	0.000
193	A	192	LEU	0	0.004	0.004	24.381	0.007	0.007	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.917	0.971	27.026	-0.131	-0.131	0.000	0.000	0.000	0.000
195	A	194	VAL	0	0.014	0.004	27.191	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	195	VAL	0	0.035	0.015	21.436	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	196	PRO	0	0.008	0.031	23.676	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.032	-0.017	24.689	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	198	LEU	0	-0.049	-0.029	24.422	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	199	GLN	0	-0.060	-0.039	17.923	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	200	GLN	0	0.050	0.030	22.657	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	201	ARG	1	0.823	0.919	25.017	-0.071	-0.071	0.000	0.000	0.000	0.000
203	A	202	TRP	0	0.018	0.006	22.623	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	203	PRO	0	0.070	0.058	19.028	0.020	0.020	0.000	0.000	0.000	0.000
205	A	204	HIS	0	-0.009	-0.021	15.749	0.012	0.012	0.000	0.000	0.000	0.000
206	A	205	PHE	0	0.030	0.015	17.796	0.003	0.003	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.061	0.002	17.062	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.923	-0.951	11.808	0.256	0.256	0.000	0.000	0.000	0.000
209	A	208	ALA	0	-0.042	-0.030	15.629	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	209	THR	0	0.002	-0.004	18.401	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.016	0.027	14.931	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	211	ARG	1	0.968	0.995	14.966	-0.086	-0.086	0.000	0.000	0.000	0.000
213	A	212	SER	0	0.018	0.002	16.929	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	213	ALA	0	-0.012	-0.001	18.614	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.012	-0.020	15.949	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	215	LEU	0	0.036	0.021	17.983	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	216	CYS	0	-0.097	-0.038	20.549	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	217	ALA	0	0.016	-0.004	19.730	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	218	GLU	-1	-0.924	-0.952	19.736	0.031	0.031	0.000	0.000	0.000	0.000
220	A	219	GLN	0	0.019	0.016	21.488	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.943	-0.978	24.879	0.078	0.078	0.000	0.000	0.000	0.000
222	A	221	SER	0	-0.019	-0.017	22.958	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	222	LEU	0	0.047	0.030	24.954	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	223	LEU	0	-0.074	-0.045	26.595	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	224	ASP	-1	-0.840	-0.927	26.638	0.083	0.083	0.000	0.000	0.000	0.000
226	A	225	GLU	-1	-0.986	-0.984	26.960	0.021	0.021	0.000	0.000	0.000	0.000
227	A	226	LEU	0	-0.031	-0.031	29.321	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	227	LEU	0	-0.070	-0.033	32.148	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	228	ALA	0	0.028	0.027	31.956	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	ASP	-1	-0.874	-0.928	33.830	0.024	0.024	0.000	0.000	0.000	0.000
231	A	230	ASP	-1	-0.842	-0.912	37.338	0.029	0.029	0.000	0.000	0.000	0.000
232	A	231	LEU	0	-0.042	-0.038	33.615	0.001	0.001	0.000	0.000	0.000	0.000
233	A	232	ALA	0	-0.027	-0.012	37.185	0.001	0.001	0.000	0.000	0.000	0.000
234	A	233	HIS	0	-0.021	-0.002	38.552	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	234	CYS	0	-0.065	-0.039	41.124	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	235	GLN	0	0.031	0.034	35.766	0.003	0.003	0.000	0.000	0.000	0.000
237	A	236	SER	0	-0.028	-0.018	41.011	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	237	PRO	0	0.005	-0.015	41.609	0.002	0.002	0.000	0.000	0.000	0.000
239	A	238	GLN	0	-0.007	-0.008	42.146	0.002	0.002	0.000	0.000	0.000	0.000
240	A	239	GLY	0	0.044	0.040	40.629	0.002	0.002	0.000	0.000	0.000	0.000
241	A	240	THR	0	-0.099	-0.055	41.498	0.002	0.002	0.000	0.000	0.000	0.000
242	A	241	LEU	0	0.009	0.002	40.146	0.000	0.000	0.000	0.000	0.000	0.000
243	A	242	GLN	0	0.034	-0.003	43.421	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	243	ILE	0	-0.003	0.004	45.621	0.000	0.000	0.000	0.000	0.000	0.000
245	A	244	VAL	0	-0.006	-0.019	47.806	0.000	0.000	0.000	0.000	0.000	0.000
246	A	245	PRO	0	-0.002	-0.004	45.360	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	246	MET	0	0.038	0.014	41.265	0.000	0.000	0.000	0.000	0.000	0.000
248	A	247	LEU	0	-0.065	-0.031	45.622	0.000	0.000	0.000	0.000	0.000	0.000
249	A	248	ALA	0	0.004	0.002	47.908	0.000	0.000	0.000	0.000	0.000	0.000
250	A	249	MET	0	-0.059	0.018	41.581	0.000	0.000	0.000	0.000	0.000	0.000
251	A	250	SER	0	0.052	0.019	41.321	0.001	0.001	0.000	0.000	0.000	0.000
252	A	251	ASP	-1	-0.835	-0.928	42.222	0.036	0.036	0.000	0.000	0.000	0.000
253	A	252	ALA	0	-0.010	-0.004	37.305	0.003	0.003	0.000	0.000	0.000	0.000
254	A	253	ARG	1	0.886	0.925	37.670	-0.026	-0.026	0.000	0.000	0.000	0.000
255	A	254	ARG	1	0.920	0.959	38.237	-0.030	-0.030	0.000	0.000	0.000	0.000
256	A	255	ALA	0	-0.012	0.009	37.861	0.003	0.003	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.007	0.003	33.934	0.005	0.005	0.000	0.000	0.000	0.000
258	A	257	ILE	0	0.082	0.051	34.509	0.005	0.005	0.000	0.000	0.000	0.000
259	A	258	ILE	0	-0.011	-0.014	36.662	0.003	0.003	0.000	0.000	0.000	0.000
260	A	259	ARG	1	0.863	0.931	31.352	-0.083	-0.083	0.000	0.000	0.000	0.000
261	A	260	ARG	1	0.873	0.917	29.383	-0.068	-0.068	0.000	0.000	0.000	0.000
262	A	261	TRP	0	-0.038	-0.009	33.359	0.003	0.003	0.000	0.000	0.000	0.000
263	A	262	LEU	0	-0.060	-0.043	35.887	0.002	0.002	0.000	0.000	0.000	0.000
264	A	263	ALA	0	-0.019	-0.010	30.474	0.004	0.004	0.000	0.000	0.000	0.000
265	A	264	GLY	0	0.076	0.056	32.095	0.005	0.005	0.000	0.000	0.000	0.000
266	A	265	GLN	0	-0.111	-0.045	33.672	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	266	ASN	0	-0.013	-0.006	30.780	0.006	0.006	0.000	0.000	0.000	0.000
268	A	267	ALA	0	-0.027	0.001	32.962	0.001	0.001	0.000	0.000	0.000	0.000
269	A	268	PRO	0	-0.050	-0.020	33.014	0.007	0.007	0.000	0.000	0.000	0.000
270	A	269	MET	0	0.016	0.002	29.536	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	270	PRO	0	0.051	0.033	32.796	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	271	SER	0	0.004	-0.002	34.993	0.002	0.002	0.000	0.000	0.000	0.000
273	A	272	ARG	1	0.983	0.966	30.562	-0.094	-0.094	0.000	0.000	0.000	0.000
274	A	273	ASP	-1	-0.811	-0.894	37.654	0.049	0.049	0.000	0.000	0.000	0.000
275	A	274	ALA	0	-0.056	-0.022	39.435	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	275	LEU	0	-0.028	-0.024	35.939	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	276	VAL	0	0.019	0.021	40.529	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	277	ARG	1	0.912	0.948	43.144	-0.055	-0.055	0.000	0.000	0.000	0.000
279	A	278	ILE	0	0.012	0.018	40.986	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	279	TRP	0	0.025	0.002	44.515	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	280	GLN	0	0.013	-0.013	46.236	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	281	GLU	-1	-0.904	-0.961	48.619	0.042	0.042	0.000	0.000	0.000	0.000
283	A	282	VAL	0	-0.050	-0.015	47.427	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	283	ALA	0	-0.021	-0.014	47.160	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	284	LEU	0	-0.022	-0.011	49.274	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	285	ALA	0	0.001	0.028	52.067	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	286	ARG	1	0.902	0.944	54.169	-0.024	-0.024	0.000	0.000	0.000	0.000
288	A	287	GLU	-1	-0.726	-0.860	54.264	0.031	0.031	0.000	0.000	0.000	0.000
289	A	288	ASP	-1	-0.963	-0.988	56.594	0.025	0.025	0.000	0.000	0.000	0.000
290	A	289	ALA	0	-0.053	-0.026	58.160	0.000	0.000	0.000	0.000	0.000	0.000
291	A	290	SER	0	-0.053	-0.018	55.724	0.001	0.001	0.000	0.000	0.000	0.000
292	A	291	PRO	0	0.027	0.044	51.578	0.001	0.001	0.000	0.000	0.000	0.000
293	A	292	CYS	0	-0.035	-0.044	49.820	0.002	0.002	0.000	0.000	0.000	0.000
294	A	293	LEU	0	0.031	0.044	44.148	0.000	0.000	0.000	0.000	0.000	0.000
295	A	294	ARG	1	0.924	0.960	45.875	-0.049	-0.049	0.000	0.000	0.000	0.000
296	A	295	LEU	0	-0.008	-0.009	39.539	0.001	0.001	0.000	0.000	0.000	0.000
297	A	296	GLY	0	0.016	0.014	41.385	0.004	0.004	0.000	0.000	0.000	0.000
298	A	297	ALA	0	-0.015	-0.015	41.680	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	298	PHE	0	0.003	-0.003	38.820	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	299	GLU	-1	-0.792	-0.901	43.093	0.048	0.048	0.000	0.000	0.000	0.000
301	A	300	ILE	0	0.035	0.031	41.011	0.000	0.000	0.000	0.000	0.000	0.000
302	A	301	ARG	1	0.879	0.918	45.188	-0.044	-0.044	0.000	0.000	0.000	0.000
303	A	302	ARG	1	0.884	0.938	48.004	-0.030	-0.030	0.000	0.000	0.000	0.000
304	A	303	TYR	0	-0.064	-0.025	50.514	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	304	GLN	0	0.014	-0.001	51.115	0.002	0.002	0.000	0.000	0.000	0.000
306	A	305	SER	0	-0.042	-0.030	51.838	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	306	GLN	0	0.040	0.054	47.310	0.002	0.002	0.000	0.000	0.000	0.000
308	A	307	LEU	0	-0.009	0.001	43.978	0.000	0.000	0.000	0.000	0.000	0.000
309	A	308	TRP	0	-0.012	-0.025	44.752	0.002	0.002	0.000	0.000	0.000	0.000
310	A	309	TRP	0	0.066	0.033	38.557	0.000	0.000	0.000	0.000	0.000	0.000
311	A	310	ILE	0	-0.012	-0.008	42.703	0.000	0.000	0.000	0.000	0.000	0.000
312	A	311	LYS	1	0.930	0.961	41.222	-0.069	-0.069	0.000	0.000	0.000	0.000
313	A	312	SER	0	-0.037	-0.009	44.473	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	313	VAL	0	0.025	-0.003	47.282	0.002	0.002	0.000	0.000	0.000	0.000
315	A	314	THR	0	-0.042	-0.015	50.279	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	315	GLY	0	0.053	0.035	53.541	0.000	0.000	0.000	0.000	0.000	0.000
317	A	316	GLN	0	0.012	-0.010	56.059	0.000	0.000	0.000	0.000	0.000	0.000
318	A	317	SER	0	-0.014	0.002	59.418	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	318	GLU	-1	-0.874	-0.944	62.435	0.028	0.028	0.000	0.000	0.000	0.000
320	A	319	ASN	0	-0.042	0.002	60.097	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	320	ILE	0	-0.024	-0.025	63.500	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	321	VAL	0	0.002	0.017	61.425	0.000	0.000	0.000	0.000	0.000	0.000
323	A	322	PRO	0	-0.008	-0.011	64.373	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	323	TRP	0	-0.003	0.020	62.816	0.001	0.001	0.000	0.000	0.000	0.000
325	A	324	GLN	0	0.030	0.000	66.910	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	325	THR	0	0.005	0.000	66.350	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	326	TRP	0	0.075	0.006	65.846	0.001	0.001	0.000	0.000	0.000	0.000
328	A	327	LEU	0	-0.045	-0.011	65.872	0.000	0.000	0.000	0.000	0.000	0.000
329	A	328	GLN	0	-0.055	-0.027	62.585	0.001	0.001	0.000	0.000	0.000	0.000
330	A	329	PRO	0	0.015	0.007	58.388	0.000	0.000	0.000	0.000	0.000	0.000
331	A	330	LEU	0	-0.014	0.002	60.134	0.000	0.000	0.000	0.000	0.000	0.000
332	A	331	GLU	-1	-0.946	-0.979	53.492	0.044	0.044	0.000	0.000	0.000	0.000
333	A	332	LEU	0	-0.037	-0.024	55.653	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	333	PRO	0	-0.005	-0.004	55.464	0.002	0.002	0.000	0.000	0.000	0.000
335	A	334	ALA	0	0.001	-0.013	52.673	0.001	0.001	0.000	0.000	0.000	0.000
336	A	335	GLY	0	0.017	0.008	50.108	0.001	0.001	0.000	0.000	0.000	0.000
337	A	336	LEU	0	-0.016	-0.004	50.145	0.001	0.001	0.000	0.000	0.000	0.000
338	A	337	GLY	0	0.000	0.002	51.887	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	338	SER	0	0.019	0.029	52.615	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	339	VAL	0	0.010	-0.003	55.600	0.000	0.000	0.000	0.000	0.000	0.000
341	A	340	GLN	0	0.007	-0.015	57.910	0.001	0.001	0.000	0.000	0.000	0.000
342	A	341	LEU	0	0.000	0.009	60.915	0.000	0.000	0.000	0.000	0.000	0.000
343	A	342	ASN	0	0.032	0.026	58.973	0.000	0.000	0.000	0.000	0.000	0.000
344	A	343	ALA	0	0.022	-0.003	63.414	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	344	GLY	0	0.023	0.013	64.872	0.000	0.000	0.000	0.000	0.000	0.000
346	A	345	GLY	0	-0.039	-0.027	64.531	0.001	0.001	0.000	0.000	0.000	0.000
347	A	346	ASP	-1	-0.871	-0.922	66.105	0.019	0.019	0.000	0.000	0.000	0.000
348	A	347	ILE	0	-0.065	-0.016	64.805	0.000	0.000	0.000	0.000	0.000	0.000
349	A	348	ARG	1	0.946	0.976	68.837	-0.019	-0.019	0.000	0.000	0.000	0.000
350	A	349	PRO	0	-0.027	-0.023	70.655	0.001	0.001	0.000	0.000	0.000	0.000
351	A	350	PRO	0	-0.001	0.020	70.093	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	351	ARG	1	0.897	0.944	73.005	-0.018	-0.018	0.000	0.000	0.000	0.000
353	A	352	ALA	0	-0.038	-0.027	75.195	0.000	0.000	0.000	0.000	0.000	0.000
354	A	353	ASP	-1	-0.887	-0.947	76.239	0.019	0.019	0.000	0.000	0.000	0.000
355	A	354	GLU	-1	-0.842	-0.912	74.730	0.020	0.020	0.000	0.000	0.000	0.000
356	A	355	ALA	0	-0.025	-0.021	73.451	0.001	0.001	0.000	0.000	0.000	0.000
357	A	356	VAL	0	0.019	0.028	67.763	0.000	0.000	0.000	0.000	0.000	0.000
358	A	357	SER	0	-0.065	-0.031	67.295	0.001	0.001	0.000	0.000	0.000	0.000
359	A	358	VAL	0	0.028	0.022	61.143	0.000	0.000	0.000	0.000	0.000	0.000
360	A	359	ARG	1	0.783	0.881	64.143	-0.025	-0.025	0.000	0.000	0.000	0.000
361	A	360	PHE	0	0.052	0.014	57.996	0.001	0.001	0.000	0.000	0.000	0.000
362	A	361	LYS	1	0.871	0.923	62.478	-0.027	-0.027	0.000	0.000	0.000	0.000
363	A	362	ALA	0	0.033	0.007	65.415	0.000	0.000	0.000	0.000	0.000	0.000
364	A	363	PRO	0	-0.019	0.001	68.569	0.000	0.000	0.000	0.000	0.000	0.000
365	A	364	GLY	0	0.027	0.005	71.631	0.000	0.000	0.000	0.000	0.000	0.000
366	A	365	LEU	0	-0.081	-0.034	72.237	0.001	0.001	0.000	0.000	0.000	0.000
367	A	366	LEU	0	0.057	0.020	68.650	0.000	0.000	0.000	0.000	0.000	0.000
368	A	367	HIS	0	0.019	0.016	71.788	0.000	0.000	0.000	0.000	0.000	0.000
369	A	368	ILE	0	-0.018	-0.010	66.095	0.000	0.000	0.000	0.000	0.000	0.000
370	A	369	VAL	0	0.069	0.051	68.065	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	370	GLY	0	0.034	0.023	67.765	0.001	0.001	0.000	0.000	0.000	0.000
372	A	371	ARG	1	0.862	0.914	66.278	-0.018	-0.018	0.000	0.000	0.000	0.000
373	A	372	ASN	0	0.041	0.033	70.696	0.000	0.000	0.000	0.000	0.000	0.000
374	A	373	GLY	0	0.021	-0.008	74.128	0.000	0.000	0.000	0.000	0.000	0.000
375	A	374	GLY	0	0.040	0.024	72.981	0.000	0.000	0.000	0.000	0.000	0.000
376	A	375	ARG	1	0.844	0.952	67.181	-0.020	-0.020	0.000	0.000	0.000	0.000
377	A	376	LYS	1	1.016	0.999	69.323	-0.021	-0.021	0.000	0.000	0.000	0.000
378	A	377	LEU	0	0.112	0.072	64.131	0.000	0.000	0.000	0.000	0.000	0.000
379	A	378	LYS	1	0.956	0.986	62.283	-0.026	-0.026	0.000	0.000	0.000	0.000
380	A	379	LYS	1	0.884	0.956	63.748	-0.020	-0.020	0.000	0.000	0.000	0.000
381	A	380	ILE	0	0.064	0.027	63.889	0.000	0.000	0.000	0.000	0.000	0.000
382	A	381	TRP	0	0.045	0.010	60.335	0.000	0.000	0.000	0.000	0.000	0.000
383	A	382	GLN	0	-0.052	-0.036	60.186	0.001	0.001	0.000	0.000	0.000	0.000
384	A	383	GLU	-1	-0.926	-0.985	60.431	0.020	0.020	0.000	0.000	0.000	0.000
385	A	384	LEU	0	0.004	0.001	59.864	0.000	0.000	0.000	0.000	0.000	0.000
386	A	385	GLY	0	0.001	0.012	56.828	0.001	0.001	0.000	0.000	0.000	0.000
387	A	386	VAL	0	0.014	0.018	55.314	0.001	0.001	0.000	0.000	0.000	0.000
388	A	387	PRO	0	0.053	0.033	51.601	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	388	PRO	0	-0.004	-0.049	54.002	0.000	0.000	0.000	0.000	0.000	0.000
390	A	389	TRP	0	0.041	0.028	49.209	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	390	LEU	0	0.050	0.020	50.786	0.001	0.001	0.000	0.000	0.000	0.000
392	A	391	ARG	1	0.772	0.932	54.637	-0.031	-0.031	0.000	0.000	0.000	0.000
393	A	392	ASP	-1	-0.894	-0.941	56.904	0.035	0.035	0.000	0.000	0.000	0.000
394	A	393	THR	0	-0.013	-0.015	53.702	0.000	0.000	0.000	0.000	0.000	0.000
395	A	394	THR	0	-0.038	-0.034	55.585	0.001	0.001	0.000	0.000	0.000	0.000
396	A	395	PRO	0	-0.027	-0.003	56.695	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	396	LEU	0	-0.032	-0.006	59.949	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	397	LEU	0	0.048	0.015	63.597	0.000	0.000	0.000	0.000	0.000	0.000
399	A	398	PHE	0	0.003	-0.012	66.012	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	399	TYR	0	-0.008	0.014	69.200	0.001	0.001	0.000	0.000	0.000	0.000
401	A	400	GLY	0	0.051	0.008	72.451	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	401	GLU	-1	-0.869	-0.928	73.029	0.024	0.024	0.000	0.000	0.000	0.000
403	A	402	THR	0	-0.033	0.001	73.393	0.000	0.000	0.000	0.000	0.000	0.000
404	A	403	LEU	0	-0.018	0.011	66.405	0.001	0.001	0.000	0.000	0.000	0.000
405	A	404	ILE	0	0.005	0.028	68.186	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	405	ALA	0	0.002	-0.015	64.466	0.000	0.000	0.000	0.000	0.000	0.000
407	A	406	ALA	0	-0.001	0.024	61.351	0.001	0.001	0.000	0.000	0.000	0.000
408	A	407	ALA	0	0.033	0.011	57.959	0.000	0.000	0.000	0.000	0.000	0.000
409	A	408	GLY	0	-0.011	-0.009	56.881	0.001	0.001	0.000	0.000	0.000	0.000
410	A	409	VAL	0	-0.079	-0.020	57.596	0.000	0.000	0.000	0.000	0.000	0.000
411	A	410	PHE	0	0.001	-0.019	59.808	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	411	VAL	0	0.063	0.037	63.574	0.001	0.001	0.000	0.000	0.000	0.000
413	A	412	THR	0	-0.049	-0.064	66.756	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	413	GLN	0	-0.009	-0.039	69.989	0.000	0.000	0.000	0.000	0.000	0.000
415	A	414	GLU	-1	-0.914	-0.950	73.165	0.018	0.018	0.000	0.000	0.000	0.000
416	A	415	GLY	0	-0.016	-0.009	71.257	0.000	0.000	0.000	0.000	0.000	0.000
417	A	416	VAL	0	0.006	0.005	71.063	0.001	0.001	0.000	0.000	0.000	0.000
418	A	417	ALA	0	-0.055	-0.027	71.085	0.000	0.000	0.000	0.000	0.000	0.000
419	A	418	GLU	-1	-0.966	-0.975	72.897	0.015	0.015	0.000	0.000	0.000	0.000
420	A	419	GLY	0	-0.004	0.009	76.334	0.000	0.000	0.000	0.000	0.000	0.000
421	A	420	GLU	-1	-0.912	-0.965	72.741	0.015	0.015	0.000	0.000	0.000	0.000
422	A	421	ASN	0	-0.077	-0.022	71.214	0.000	0.000	0.000	0.000	0.000	0.000
423	A	422	GLY	0	0.051	-0.002	69.844	0.000	0.000	0.000	0.000	0.000	0.000
424	A	423	VAL	0	-0.051	-0.028	66.281	0.000	0.000	0.000	0.000	0.000	0.000
425	A	424	SER	0	0.021	0.001	61.608	0.000	0.000	0.000	0.000	0.000	0.000
426	A	425	PHE	0	-0.048	-0.016	61.874	0.001	0.001	0.000	0.000	0.000	0.000
427	A	426	VAL	0	-0.004	-0.009	56.309	0.000	0.000	0.000	0.000	0.000	0.000
428	A	427	TRP	0	-0.041	-0.041	53.461	0.000	0.000	0.000	0.000	0.000	0.000
429	A	428	GLN	0	-0.009	0.001	51.403	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	429	LYS	1	0.941	0.987	48.508	-0.042	-0.042	0.000	0.000	0.000	0.000
431	A	430	THR	0	0.047	0.010	46.121	0.000	0.000	0.000	0.000	0.000	0.000
432	A	431	LEU	0	-0.023	-0.004	39.579	0.000	0.000	0.000	0.000	0.000	0.000
433	A	432	SER	0	-0.001	0.011	40.515	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)