FMO DATABASE

FMODB ID: 2NVVR

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	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	433
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6968889.835535
FMO2-HF: Nuclear repulsion	6800718.384065
FMO2-HF: Total energy	-168171.45147
FMO2-MP2: Total energy	-168666.741031

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.
-17.423	-13.144	6.131	-4.494	-5.914	0.02

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 : 0.074 / q_NPA : 0.028

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	0.076	0.043	2.948	-3.566	-1.435	0.033	-0.939	-1.225	-0.001
4	A	3	LEU	0	-0.023	-0.013	2.526	-0.519	0.373	1.411	-0.923	-1.380	-0.004
5	A	4	THR	0	-0.044	-0.046	3.206	-0.276	1.528	0.047	-0.918	-0.933	0.005
6	A	5	LEU	0	0.051	0.024	5.656	-0.132	-0.010	-0.001	-0.007	-0.113	0.000
7	A	6	ASN	0	-0.001	0.001	6.996	0.150	0.150	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.847	0.903	7.577	-0.267	-0.267	0.000	0.000	0.000	0.000
9	A	8	GLN	0	-0.094	-0.063	9.371	0.070	0.070	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.007	-0.002	11.799	0.033	0.033	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.079	0.061	12.923	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	11	THR	0	-0.080	-0.029	14.968	0.020	0.020	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.020	-0.016	17.105	0.030	0.030	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.979	0.996	17.957	0.053	0.053	0.000	0.000	0.000	0.000
15	A	14	GLN	0	0.018	0.022	20.309	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	15	ILE	0	0.026	0.034	16.629	0.014	0.014	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.034	0.027	20.052	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.007	-0.015	16.739	0.022	0.022	0.000	0.000	0.000	0.000
19	A	18	ALA	0	-0.030	-0.010	19.777	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	19	PHE	0	0.008	-0.012	18.510	0.034	0.034	0.000	0.000	0.000	0.000
21	A	20	SER	0	0.006	0.016	21.391	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	21	GLY	0	0.062	-0.019	21.184	0.018	0.018	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.048	0.033	20.641	0.008	0.008	0.000	0.000	0.000	0.000
24	A	23	LEU	0	0.030	0.022	14.630	0.008	0.008	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.806	-0.892	14.586	0.584	0.584	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.017	-0.024	14.702	0.020	0.020	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.048	-0.017	15.749	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.046	-0.026	10.108	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.025	-0.012	11.237	0.019	0.019	0.000	0.000	0.000	0.000
30	A	29	LEU	0	0.009	-0.003	12.653	-0.083	-0.083	0.000	0.000	0.000	0.000
31	A	30	HIS	0	0.043	0.034	10.134	0.049	0.049	0.000	0.000	0.000	0.000
32	A	31	GLN	0	0.009	-0.026	7.421	-0.138	-0.138	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.008	0.002	10.254	-0.170	-0.170	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.009	0.003	12.963	-0.079	-0.079	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.016	-0.004	9.070	0.028	0.028	0.000	0.000	0.000	0.000
36	A	35	TRP	0	-0.013	-0.023	10.631	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.876	0.924	11.861	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.106	-0.053	14.243	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.919	-0.950	11.169	-0.645	-0.645	0.000	0.000	0.000	0.000
40	A	39	ASN	0	-0.086	-0.034	13.604	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.069	0.018	16.484	0.050	0.050	0.000	0.000	0.000	0.000
42	A	41	GLY	0	-0.018	-0.003	20.026	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	42	VAL	0	-0.052	-0.009	16.809	0.022	0.022	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.019	0.000	20.001	0.007	0.007	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.010	-0.015	16.571	0.009	0.009	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.759	0.831	20.393	-0.086	-0.086	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.026	0.036	20.866	0.024	0.024	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.007	-0.007	22.451	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	48	HIS	0	-0.006	0.016	24.655	0.015	0.015	0.000	0.000	0.000	0.000
50	A	49	VAL	0	-0.002	-0.016	26.280	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	50	HIS	1	0.859	0.927	28.945	-0.121	-0.121	0.000	0.000	0.000	0.000
52	A	51	HIS	0	-0.016	-0.021	28.776	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.011	0.005	33.669	0.007	0.007	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.011	-0.004	36.129	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	54	SER	0	0.018	0.000	32.099	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.049	0.027	35.039	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	56	ASN	0	0.029	0.002	31.543	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.005	0.027	32.074	0.003	0.003	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.809	-0.900	32.116	0.119	0.119	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.035	0.026	31.662	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	60	TRP	0	0.037	0.004	27.610	0.004	0.004	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.002	0.014	27.483	0.007	0.007	0.000	0.000	0.000	0.000
63	A	62	THR	0	0.039	0.023	28.521	0.000	0.000	0.000	0.000	0.000	0.000
64	A	63	HIS	0	-0.009	0.000	21.877	0.000	0.000	0.000	0.000	0.000	0.000
65	A	64	CYS	0	-0.084	-0.057	24.087	0.014	0.014	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.842	-0.927	24.703	0.102	0.102	0.000	0.000	0.000	0.000
67	A	66	ASN	0	-0.063	-0.026	26.077	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.026	0.016	20.603	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	68	CYS	0	-0.015	0.004	21.568	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	69	GLN	0	0.030	0.022	22.674	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	70	GLN	0	-0.071	-0.022	21.513	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	71	TRP	0	-0.009	-0.014	16.426	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	72	GLN	0	-0.048	-0.017	20.310	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	73	VAL	0	-0.007	-0.002	19.325	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	74	PRO	0	-0.008	0.012	22.642	0.009	0.009	0.000	0.000	0.000	0.000
76	A	75	LEU	0	0.012	-0.018	24.238	0.013	0.013	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.011	0.010	26.431	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.023	-0.008	27.867	0.016	0.016	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.803	-0.862	30.300	0.096	0.096	0.000	0.000	0.000	0.000
80	A	79	ARG	1	0.910	0.926	32.038	-0.097	-0.097	0.000	0.000	0.000	0.000
81	A	80	VAL	0	0.000	0.007	33.514	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	81	GLN	0	-0.011	-0.009	35.465	0.008	0.008	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.021	-0.018	37.793	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	83	ALA	0	0.022	0.000	37.924	0.009	0.009	0.000	0.000	0.000	0.000
85	A	84	GLN	0	-0.050	-0.018	40.254	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.874	-0.930	42.756	0.102	0.102	0.000	0.000	0.000	0.000
87	A	86	GLY	0	-0.022	0.009	41.902	0.001	0.001	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.034	-0.027	36.728	0.005	0.005	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.100	0.040	36.441	0.001	0.001	0.000	0.000	0.000	0.000
90	A	89	ILE	0	0.098	0.051	30.630	0.000	0.000	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.825	-0.888	27.703	0.276	0.276	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.081	-0.063	31.178	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	GLN	0	0.024	0.030	33.110	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.029	0.009	31.635	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.846	0.921	23.991	-0.286	-0.286	0.000	0.000	0.000	0.000
96	A	95	GLN	0	-0.003	0.009	29.532	0.004	0.004	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.066	0.033	31.975	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.886	0.942	26.035	-0.246	-0.246	0.000	0.000	0.000	0.000
99	A	98	TYR	0	0.043	0.024	22.545	0.007	0.007	0.000	0.000	0.000	0.000
100	A	99	GLN	0	-0.010	0.000	28.673	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	100	ALA	0	-0.011	-0.002	30.101	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	101	PHE	0	-0.047	-0.027	24.385	0.000	0.000	0.000	0.000	0.000	0.000
103	A	102	ALA	0	-0.001	-0.004	28.020	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	103	ARG	1	0.812	0.874	30.209	-0.112	-0.112	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.073	-0.033	29.453	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.005	0.010	24.966	0.006	0.006	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.009	0.000	27.515	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	107	PRO	0	0.031	0.011	27.946	0.006	0.006	0.000	0.000	0.000	0.000
109	A	108	GLY	0	0.006	-0.005	26.476	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	109	GLU	-1	-0.786	-0.859	23.557	0.070	0.070	0.000	0.000	0.000	0.000
111	A	110	VAL	0	-0.039	-0.032	18.967	0.008	0.008	0.000	0.000	0.000	0.000
112	A	111	LEU	0	0.000	0.017	20.653	0.008	0.008	0.000	0.000	0.000	0.000
113	A	112	VAL	0	-0.003	-0.007	15.086	0.020	0.020	0.000	0.000	0.000	0.000
114	A	113	THR	0	-0.007	-0.018	17.472	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.006	-0.004	15.140	0.053	0.053	0.000	0.000	0.000	0.000
116	A	115	GLN	0	-0.023	0.002	16.139	0.010	0.010	0.000	0.000	0.000	0.000
117	A	116	HIS	0	0.002	-0.031	12.784	0.099	0.099	0.000	0.000	0.000	0.000
118	A	117	LEU	0	0.029	0.030	12.613	-0.162	-0.162	0.000	0.000	0.000	0.000
119	A	118	ASP	-1	-0.853	-0.934	14.483	0.629	0.629	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.763	-0.878	17.412	0.514	0.514	0.000	0.000	0.000	0.000
121	A	120	GLN	0	-0.007	0.000	15.301	-0.131	-0.131	0.000	0.000	0.000	0.000
122	A	121	CYS	0	-0.073	-0.019	18.355	-0.078	-0.078	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.817	-0.927	20.372	0.381	0.381	0.000	0.000	0.000	0.000
124	A	123	THR	0	-0.064	-0.051	21.453	-0.058	-0.058	0.000	0.000	0.000	0.000
125	A	124	PHE	0	0.012	0.015	21.802	-0.040	-0.040	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.040	0.012	23.748	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.032	-0.017	26.270	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	127	ALA	0	-0.038	-0.024	26.494	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	128	LEU	0	0.051	0.015	27.229	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.799	0.916	29.514	-0.206	-0.206	0.000	0.000	0.000	0.000
131	A	130	ARG	1	0.908	0.953	28.824	-0.213	-0.213	0.000	0.000	0.000	0.000
132	A	131	GLY	0	-0.042	-0.017	32.677	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	132	SER	0	-0.125	-0.055	29.267	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	133	GLY	0	0.060	0.007	30.579	0.003	0.003	0.000	0.000	0.000	0.000
135	A	134	PRO	0	0.085	0.021	27.044	0.013	0.013	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.045	0.032	25.976	0.015	0.015	0.000	0.000	0.000	0.000
137	A	136	GLY	0	-0.058	-0.045	26.108	0.010	0.010	0.000	0.000	0.000	0.000
138	A	137	LEU	0	-0.059	-0.004	25.124	0.017	0.017	0.000	0.000	0.000	0.000
139	A	138	SER	0	0.005	0.005	21.868	0.021	0.021	0.000	0.000	0.000	0.000
140	A	139	ALA	0	-0.042	-0.026	20.301	0.035	0.035	0.000	0.000	0.000	0.000
141	A	140	MET	0	-0.059	-0.015	18.324	-0.040	-0.040	0.000	0.000	0.000	0.000
142	A	141	ALA	0	0.063	0.038	17.667	0.040	0.040	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.735	-0.831	10.940	0.607	0.607	0.000	0.000	0.000	0.000
144	A	143	VAL	0	0.011	-0.012	15.178	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	144	SER	0	-0.014	0.011	18.035	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	145	GLU	-1	-0.868	-0.934	21.696	0.092	0.092	0.000	0.000	0.000	0.000
147	A	146	PHE	0	-0.081	-0.064	24.677	0.012	0.012	0.000	0.000	0.000	0.000
148	A	147	ALA	0	0.031	0.006	26.309	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	148	GLY	0	0.006	0.021	29.250	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	149	THR	0	-0.016	-0.001	24.696	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	150	ARG	1	0.929	0.950	19.052	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	151	LEU	0	-0.052	-0.024	19.736	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	152	ILE	0	-0.013	-0.011	14.297	0.019	0.019	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.868	0.930	14.887	-0.392	-0.392	0.000	0.000	0.000	0.000
155	A	154	PRO	0	0.060	0.025	10.206	0.093	0.093	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.014	-0.014	8.802	0.290	0.290	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.008	0.011	10.565	0.030	0.030	0.000	0.000	0.000	0.000
158	A	157	ALA	0	-0.021	-0.021	8.262	-0.087	-0.087	0.000	0.000	0.000	0.000
159	A	158	ARG	1	0.811	0.899	2.008	-15.305	-16.052	4.642	-1.698	-2.197	0.020
160	A	159	THR	0	0.054	-0.007	9.148	-0.491	-0.491	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.930	0.957	11.113	-0.450	-0.450	0.000	0.000	0.000	0.000
162	A	161	GLY	0	-0.011	0.000	12.730	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.740	-0.847	6.041	3.656	3.656	0.000	0.000	0.000	0.000
164	A	163	LEU	0	0.018	0.006	9.139	0.148	0.148	0.000	0.000	0.000	0.000
165	A	164	VAL	0	-0.032	-0.009	11.003	-0.156	-0.156	0.000	0.000	0.000	0.000
166	A	165	GLN	0	-0.036	-0.026	9.098	0.053	0.053	0.000	0.000	0.000	0.000
167	A	166	TRP	0	-0.031	-0.014	4.207	0.049	0.126	-0.001	-0.009	-0.066	0.000
168	A	167	ALA	0	0.037	-0.003	9.658	-0.228	-0.228	0.000	0.000	0.000	0.000
169	A	168	ARG	1	0.934	0.972	12.894	-0.599	-0.599	0.000	0.000	0.000	0.000
170	A	169	GLN	0	-0.027	0.006	7.628	-0.232	-0.232	0.000	0.000	0.000	0.000
171	A	170	TYR	0	-0.021	-0.012	7.378	-0.234	-0.234	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.943	-0.954	12.988	0.181	0.181	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.007	0.009	12.497	-0.045	-0.045	0.000	0.000	0.000	0.000
174	A	173	ARG	1	0.844	0.906	16.701	-0.177	-0.177	0.000	0.000	0.000	0.000
175	A	174	TRP	0	-0.072	-0.045	16.668	0.021	0.021	0.000	0.000	0.000	0.000
176	A	175	ILE	0	-0.019	0.010	20.670	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.792	-0.930	20.694	0.493	0.493	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.934	-0.944	24.494	0.205	0.205	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.881	-0.945	26.562	0.267	0.267	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.033	0.000	27.533	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	180	ASN	0	0.003	-0.024	30.655	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	181	GLN	0	-0.021	-0.016	32.216	0.003	0.003	0.000	0.000	0.000	0.000
183	A	182	ASP	-1	-0.853	-0.917	31.677	0.178	0.178	0.000	0.000	0.000	0.000
184	A	183	ASP	-1	-0.865	-0.960	32.096	0.217	0.217	0.000	0.000	0.000	0.000
185	A	184	SER	0	-0.008	0.006	33.248	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	185	TYR	0	-0.061	-0.032	32.217	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	186	ASP	-1	-0.796	-0.899	30.485	0.211	0.211	0.000	0.000	0.000	0.000
188	A	187	ARG	1	0.861	0.920	23.551	-0.327	-0.327	0.000	0.000	0.000	0.000
189	A	188	ASN	0	-0.009	-0.005	26.391	0.042	0.042	0.000	0.000	0.000	0.000
190	A	189	PHE	0	-0.005	0.011	28.238	0.011	0.011	0.000	0.000	0.000	0.000
191	A	190	LEU	0	-0.057	-0.032	25.846	0.002	0.002	0.000	0.000	0.000	0.000
192	A	191	ARG	1	0.910	0.954	19.409	-0.488	-0.488	0.000	0.000	0.000	0.000
193	A	192	LEU	0	0.015	0.016	24.447	0.019	0.019	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.915	0.966	27.086	-0.237	-0.237	0.000	0.000	0.000	0.000
195	A	194	VAL	0	0.004	0.001	27.579	0.002	0.002	0.000	0.000	0.000	0.000
196	A	195	VAL	0	0.041	0.018	21.489	0.001	0.001	0.000	0.000	0.000	0.000
197	A	196	PRO	0	0.022	0.031	23.720	0.012	0.012	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.027	-0.007	24.741	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	198	LEU	0	-0.042	-0.026	24.665	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	199	GLN	0	-0.080	-0.044	18.052	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	200	GLN	0	0.044	0.037	22.712	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	201	ARG	1	0.857	0.923	25.030	-0.212	-0.212	0.000	0.000	0.000	0.000
203	A	202	TRP	0	0.006	-0.003	22.784	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	203	PRO	0	0.076	0.059	18.995	0.029	0.029	0.000	0.000	0.000	0.000
205	A	204	HIS	0	-0.019	-0.022	16.262	0.035	0.035	0.000	0.000	0.000	0.000
206	A	205	PHE	0	0.037	0.019	17.876	0.019	0.019	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.053	-0.002	17.233	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.860	-0.911	12.829	0.866	0.866	0.000	0.000	0.000	0.000
209	A	208	ALA	0	-0.004	-0.006	15.617	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	209	THR	0	-0.004	-0.002	18.380	-0.050	-0.050	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.014	0.022	14.792	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	211	ARG	1	0.901	0.942	14.719	-0.564	-0.564	0.000	0.000	0.000	0.000
213	A	212	SER	0	0.012	0.002	17.001	-0.059	-0.059	0.000	0.000	0.000	0.000
214	A	213	ALA	0	-0.007	0.004	18.520	-0.033	-0.033	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.012	-0.017	15.958	-0.034	-0.034	0.000	0.000	0.000	0.000
216	A	215	LEU	0	0.034	0.022	18.039	-0.038	-0.038	0.000	0.000	0.000	0.000
217	A	216	CYS	0	-0.118	-0.053	20.669	-0.039	-0.039	0.000	0.000	0.000	0.000
218	A	217	ALA	0	0.017	0.000	19.728	-0.025	-0.025	0.000	0.000	0.000	0.000
219	A	218	GLU	-1	-0.922	-0.955	19.742	0.123	0.123	0.000	0.000	0.000	0.000
220	A	219	GLN	0	0.031	0.015	21.525	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.856	-0.931	24.891	0.113	0.113	0.000	0.000	0.000	0.000
222	A	221	SER	0	-0.022	-0.008	22.744	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	222	LEU	0	0.045	0.026	24.917	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	223	LEU	0	-0.056	-0.035	26.602	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	224	ASP	-1	-0.845	-0.919	26.606	0.092	0.092	0.000	0.000	0.000	0.000
226	A	225	GLU	-1	-1.003	-0.991	26.809	0.015	0.015	0.000	0.000	0.000	0.000
227	A	226	LEU	0	-0.024	-0.029	29.263	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	227	LEU	0	-0.061	-0.028	32.104	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	228	ALA	0	0.021	0.025	31.792	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	229	ASP	-1	-0.870	-0.928	33.733	0.012	0.012	0.000	0.000	0.000	0.000
231	A	230	ASP	-1	-0.802	-0.884	37.243	0.037	0.037	0.000	0.000	0.000	0.000
232	A	231	LEU	0	-0.052	-0.031	33.471	0.001	0.001	0.000	0.000	0.000	0.000
233	A	232	ALA	0	-0.010	-0.009	36.949	0.000	0.000	0.000	0.000	0.000	0.000
234	A	233	HIS	0	-0.027	-0.004	38.411	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	234	CYS	0	-0.071	-0.046	40.977	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	235	GLN	0	0.008	0.021	35.676	0.007	0.007	0.000	0.000	0.000	0.000
237	A	236	SER	0	-0.024	-0.020	40.867	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	237	PRO	0	0.029	-0.004	41.503	0.002	0.002	0.000	0.000	0.000	0.000
239	A	238	GLN	0	-0.032	-0.019	42.084	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	239	GLY	0	0.053	0.044	40.575	0.002	0.002	0.000	0.000	0.000	0.000
241	A	240	THR	0	-0.091	-0.033	41.454	0.004	0.004	0.000	0.000	0.000	0.000
242	A	241	LEU	0	0.016	0.005	39.954	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	242	GLN	0	0.030	-0.007	43.314	0.001	0.001	0.000	0.000	0.000	0.000
244	A	243	ILE	0	-0.006	-0.002	45.517	0.001	0.001	0.000	0.000	0.000	0.000
245	A	244	VAL	0	0.005	-0.013	47.709	0.001	0.001	0.000	0.000	0.000	0.000
246	A	245	PRO	0	0.000	0.002	45.212	0.000	0.000	0.000	0.000	0.000	0.000
247	A	246	MET	0	0.033	0.010	41.026	0.001	0.001	0.000	0.000	0.000	0.000
248	A	247	LEU	0	-0.057	-0.030	45.571	0.003	0.003	0.000	0.000	0.000	0.000
249	A	248	ALA	0	0.000	-0.001	47.869	0.001	0.001	0.000	0.000	0.000	0.000
250	A	249	MET	0	-0.055	0.012	41.411	0.002	0.002	0.000	0.000	0.000	0.000
251	A	250	SER	0	0.045	0.018	41.458	0.001	0.001	0.000	0.000	0.000	0.000
252	A	251	ASP	-1	-0.815	-0.911	42.230	0.057	0.057	0.000	0.000	0.000	0.000
253	A	252	ALA	0	-0.018	-0.006	37.390	0.003	0.003	0.000	0.000	0.000	0.000
254	A	253	ARG	1	0.845	0.909	37.676	-0.037	-0.037	0.000	0.000	0.000	0.000
255	A	254	ARG	1	0.915	0.942	38.214	-0.046	-0.046	0.000	0.000	0.000	0.000
256	A	255	ALA	0	-0.025	0.000	37.938	0.002	0.002	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.013	0.006	33.874	0.005	0.005	0.000	0.000	0.000	0.000
258	A	257	ILE	0	0.073	0.045	34.452	0.004	0.004	0.000	0.000	0.000	0.000
259	A	258	ILE	0	-0.004	-0.015	36.572	0.001	0.001	0.000	0.000	0.000	0.000
260	A	259	ARG	1	0.806	0.903	31.033	-0.123	-0.123	0.000	0.000	0.000	0.000
261	A	260	ARG	1	0.811	0.867	29.016	-0.095	-0.095	0.000	0.000	0.000	0.000
262	A	261	TRP	0	-0.036	-0.011	33.256	0.001	0.001	0.000	0.000	0.000	0.000
263	A	262	LEU	0	-0.055	-0.043	35.957	0.000	0.000	0.000	0.000	0.000	0.000
264	A	263	ALA	0	-0.017	-0.010	30.390	0.003	0.003	0.000	0.000	0.000	0.000
265	A	264	GLY	0	0.074	0.055	32.056	0.002	0.002	0.000	0.000	0.000	0.000
266	A	265	GLN	0	-0.109	-0.044	33.649	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	266	ASN	0	-0.028	-0.013	30.151	0.006	0.006	0.000	0.000	0.000	0.000
268	A	267	ALA	0	-0.028	0.007	32.912	0.002	0.002	0.000	0.000	0.000	0.000
269	A	268	PRO	0	-0.040	-0.023	32.893	0.009	0.009	0.000	0.000	0.000	0.000
270	A	269	MET	0	0.017	0.001	28.815	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	270	PRO	0	0.057	0.038	32.589	0.003	0.003	0.000	0.000	0.000	0.000
272	A	271	SER	0	0.011	0.005	34.807	0.006	0.006	0.000	0.000	0.000	0.000
273	A	272	ARG	1	0.973	0.969	30.308	-0.151	-0.151	0.000	0.000	0.000	0.000
274	A	273	ASP	-1	-0.759	-0.859	37.501	0.080	0.080	0.000	0.000	0.000	0.000
275	A	274	ALA	0	-0.028	-0.001	39.332	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	275	LEU	0	-0.022	-0.022	35.805	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	276	VAL	0	0.014	0.014	40.390	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	277	ARG	1	0.863	0.915	43.313	-0.082	-0.082	0.000	0.000	0.000	0.000
279	A	278	ILE	0	-0.004	0.006	40.897	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	279	TRP	0	0.034	0.006	44.424	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	280	GLN	0	0.013	-0.010	46.159	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	281	GLU	-1	-0.906	-0.964	48.475	0.059	0.059	0.000	0.000	0.000	0.000
283	A	282	VAL	0	-0.060	-0.020	47.241	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	283	ALA	0	-0.005	0.004	47.061	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	284	LEU	0	-0.015	0.001	49.194	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	285	ALA	0	0.005	0.025	52.010	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	286	ARG	1	0.844	0.896	54.059	-0.030	-0.030	0.000	0.000	0.000	0.000
288	A	287	GLU	-1	-0.727	-0.859	54.283	0.032	0.032	0.000	0.000	0.000	0.000
289	A	288	ASP	-1	-0.903	-0.941	56.523	0.028	0.028	0.000	0.000	0.000	0.000
290	A	289	ALA	0	-0.061	-0.028	58.121	0.000	0.000	0.000	0.000	0.000	0.000
291	A	290	SER	0	-0.044	-0.015	55.624	0.001	0.001	0.000	0.000	0.000	0.000
292	A	291	PRO	0	0.026	0.037	51.551	0.001	0.001	0.000	0.000	0.000	0.000
293	A	292	CYS	0	-0.064	-0.048	49.714	0.001	0.001	0.000	0.000	0.000	0.000
294	A	293	LEU	0	0.039	0.042	44.129	0.001	0.001	0.000	0.000	0.000	0.000
295	A	294	ARG	1	0.834	0.905	45.735	-0.059	-0.059	0.000	0.000	0.000	0.000
296	A	295	LEU	0	-0.009	-0.007	39.213	0.003	0.003	0.000	0.000	0.000	0.000
297	A	296	GLY	0	0.024	0.016	41.212	0.003	0.003	0.000	0.000	0.000	0.000
298	A	297	ALA	0	-0.022	-0.020	41.534	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	298	PHE	0	0.003	0.000	38.858	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	299	GLU	-1	-0.713	-0.831	42.972	0.055	0.055	0.000	0.000	0.000	0.000
301	A	300	ILE	0	0.040	0.033	40.818	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	301	ARG	1	0.882	0.923	45.090	-0.046	-0.046	0.000	0.000	0.000	0.000
303	A	302	ARG	1	0.851	0.909	47.936	-0.035	-0.035	0.000	0.000	0.000	0.000
304	A	303	TYR	0	-0.067	-0.031	50.448	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	304	GLN	0	0.005	0.004	51.057	0.001	0.001	0.000	0.000	0.000	0.000
306	A	305	SER	0	-0.005	-0.011	51.730	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	306	GLN	0	0.023	0.032	47.209	0.000	0.000	0.000	0.000	0.000	0.000
308	A	307	LEU	0	-0.004	0.004	43.890	0.001	0.001	0.000	0.000	0.000	0.000
309	A	308	TRP	0	-0.013	-0.029	44.709	0.000	0.000	0.000	0.000	0.000	0.000
310	A	309	TRP	0	0.071	0.037	38.347	0.003	0.003	0.000	0.000	0.000	0.000
311	A	310	ILE	0	-0.012	-0.011	42.642	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	311	LYS	1	0.943	0.970	41.854	-0.064	-0.064	0.000	0.000	0.000	0.000
313	A	312	SER	0	-0.036	-0.037	44.393	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	313	VAL	0	0.013	-0.006	47.177	0.001	0.001	0.000	0.000	0.000	0.000
315	A	314	THR	0	-0.049	-0.015	50.180	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	315	GLY	0	0.073	0.035	53.425	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	316	GLN	0	0.014	0.005	56.056	0.000	0.000	0.000	0.000	0.000	0.000
318	A	317	SER	0	-0.008	-0.012	59.326	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	318	GLU	-1	-0.864	-0.912	62.348	0.029	0.029	0.000	0.000	0.000	0.000
320	A	319	ASN	0	-0.083	-0.037	59.841	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	320	ILE	0	-0.007	-0.013	63.406	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	321	VAL	0	0.013	0.022	61.004	0.000	0.000	0.000	0.000	0.000	0.000
323	A	322	PRO	0	-0.004	-0.007	64.307	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	323	TRP	0	-0.005	0.007	62.638	0.001	0.001	0.000	0.000	0.000	0.000
325	A	324	GLN	0	0.019	0.002	66.880	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	325	THR	0	0.009	0.001	66.462	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	326	TRP	0	0.056	0.017	65.846	0.000	0.000	0.000	0.000	0.000	0.000
328	A	327	LEU	0	-0.016	0.004	65.893	0.000	0.000	0.000	0.000	0.000	0.000
329	A	328	GLN	0	-0.077	-0.042	62.656	0.000	0.000	0.000	0.000	0.000	0.000
330	A	329	PRO	0	0.032	0.011	58.434	0.000	0.000	0.000	0.000	0.000	0.000
331	A	330	LEU	0	-0.025	-0.003	60.124	0.000	0.000	0.000	0.000	0.000	0.000
332	A	331	GLU	-1	-0.927	-0.974	53.362	0.035	0.035	0.000	0.000	0.000	0.000
333	A	332	LEU	0	-0.047	-0.025	55.544	0.000	0.000	0.000	0.000	0.000	0.000
334	A	333	PRO	0	0.007	0.000	55.400	0.002	0.002	0.000	0.000	0.000	0.000
335	A	334	ALA	0	-0.011	-0.017	52.631	0.000	0.000	0.000	0.000	0.000	0.000
336	A	335	GLY	0	0.015	0.007	50.034	0.001	0.001	0.000	0.000	0.000	0.000
337	A	336	LEU	0	-0.023	-0.005	50.090	0.000	0.000	0.000	0.000	0.000	0.000
338	A	337	GLY	0	0.004	-0.001	51.866	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	338	SER	0	0.026	0.035	52.591	0.000	0.000	0.000	0.000	0.000	0.000
340	A	339	VAL	0	-0.017	-0.019	55.591	0.000	0.000	0.000	0.000	0.000	0.000
341	A	340	GLN	0	0.005	-0.034	57.918	0.001	0.001	0.000	0.000	0.000	0.000
342	A	341	LEU	0	0.006	0.013	60.943	0.000	0.000	0.000	0.000	0.000	0.000
343	A	342	ASN	0	0.020	0.037	58.978	0.000	0.000	0.000	0.000	0.000	0.000
344	A	343	ALA	0	0.031	-0.001	63.486	0.000	0.000	0.000	0.000	0.000	0.000
345	A	344	GLY	0	0.029	0.017	64.904	0.000	0.000	0.000	0.000	0.000	0.000
346	A	345	GLY	0	-0.018	0.002	64.631	0.001	0.001	0.000	0.000	0.000	0.000
347	A	346	ASP	-1	-0.891	-0.928	66.202	0.008	0.008	0.000	0.000	0.000	0.000
348	A	347	ILE	0	-0.055	-0.016	64.787	0.000	0.000	0.000	0.000	0.000	0.000
349	A	348	ARG	1	0.957	0.994	68.903	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	349	PRO	0	0.015	0.010	70.707	0.001	0.001	0.000	0.000	0.000	0.000
351	A	350	PRO	0	-0.008	0.015	70.099	0.000	0.000	0.000	0.000	0.000	0.000
352	A	351	ARG	1	0.813	0.878	73.034	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	352	ALA	0	-0.038	-0.029	75.207	0.001	0.001	0.000	0.000	0.000	0.000
354	A	353	ASP	-1	-0.833	-0.892	76.253	0.013	0.013	0.000	0.000	0.000	0.000
355	A	354	GLU	-1	-0.850	-0.921	74.505	0.014	0.014	0.000	0.000	0.000	0.000
356	A	355	ALA	0	0.001	-0.005	73.483	0.000	0.000	0.000	0.000	0.000	0.000
357	A	356	VAL	0	0.014	0.026	67.747	0.000	0.000	0.000	0.000	0.000	0.000
358	A	357	SER	0	-0.048	-0.024	67.255	0.001	0.001	0.000	0.000	0.000	0.000
359	A	358	VAL	0	0.019	0.012	61.128	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	359	ARG	1	0.783	0.870	64.092	-0.021	-0.021	0.000	0.000	0.000	0.000
361	A	360	PHE	0	0.041	0.008	58.044	0.000	0.000	0.000	0.000	0.000	0.000
362	A	361	LYS	1	0.857	0.914	62.425	-0.027	-0.027	0.000	0.000	0.000	0.000
363	A	362	ALA	0	0.052	0.015	65.358	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	363	PRO	0	-0.021	-0.003	68.526	0.000	0.000	0.000	0.000	0.000	0.000
365	A	364	GLY	0	0.017	0.003	71.581	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	365	LEU	0	-0.094	-0.042	72.209	0.001	0.001	0.000	0.000	0.000	0.000
367	A	366	LEU	0	0.064	0.023	68.633	0.000	0.000	0.000	0.000	0.000	0.000
368	A	367	HIS	0	0.036	0.022	71.800	0.000	0.000	0.000	0.000	0.000	0.000
369	A	368	ILE	0	-0.013	-0.011	66.172	0.000	0.000	0.000	0.000	0.000	0.000
370	A	369	VAL	0	0.059	0.047	68.150	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	370	GLY	0	0.039	0.025	67.787	0.000	0.000	0.000	0.000	0.000	0.000
372	A	371	ARG	1	0.855	0.911	65.813	-0.012	-0.012	0.000	0.000	0.000	0.000
373	A	372	ASN	0	0.031	0.026	70.686	0.000	0.000	0.000	0.000	0.000	0.000
374	A	373	GLY	0	0.018	-0.011	74.117	0.000	0.000	0.000	0.000	0.000	0.000
375	A	374	GLY	0	0.045	0.037	72.979	0.000	0.000	0.000	0.000	0.000	0.000
376	A	375	ARG	1	0.863	0.948	66.738	-0.015	-0.015	0.000	0.000	0.000	0.000
377	A	376	LYS	1	1.028	1.008	69.238	-0.020	-0.020	0.000	0.000	0.000	0.000
378	A	377	LEU	0	0.095	0.066	63.899	0.000	0.000	0.000	0.000	0.000	0.000
379	A	378	LYS	1	0.948	0.970	62.565	-0.026	-0.026	0.000	0.000	0.000	0.000
380	A	379	LYS	1	0.816	0.909	63.723	-0.017	-0.017	0.000	0.000	0.000	0.000
381	A	380	ILE	0	0.047	0.029	63.935	0.000	0.000	0.000	0.000	0.000	0.000
382	A	381	TRP	0	0.040	0.002	60.286	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	382	GLN	0	-0.025	-0.013	60.189	0.001	0.001	0.000	0.000	0.000	0.000
384	A	383	GLU	-1	-0.860	-0.932	60.404	0.016	0.016	0.000	0.000	0.000	0.000
385	A	384	LEU	0	-0.004	-0.005	60.006	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	385	GLY	0	0.018	0.022	56.806	0.000	0.000	0.000	0.000	0.000	0.000
387	A	386	VAL	0	0.014	0.016	55.313	0.001	0.001	0.000	0.000	0.000	0.000
388	A	387	PRO	0	0.059	0.027	51.552	0.000	0.000	0.000	0.000	0.000	0.000
389	A	388	PRO	0	-0.016	-0.024	53.913	0.000	0.000	0.000	0.000	0.000	0.000
390	A	389	TRP	0	0.043	0.022	48.936	0.000	0.000	0.000	0.000	0.000	0.000
391	A	390	LEU	0	0.041	0.018	50.723	0.001	0.001	0.000	0.000	0.000	0.000
392	A	391	ARG	1	0.778	0.910	54.598	-0.030	-0.030	0.000	0.000	0.000	0.000
393	A	392	ASP	-1	-0.872	-0.934	56.865	0.036	0.036	0.000	0.000	0.000	0.000
394	A	393	THR	0	-0.014	-0.013	53.672	0.000	0.000	0.000	0.000	0.000	0.000
395	A	394	THR	0	-0.035	-0.023	55.547	0.000	0.000	0.000	0.000	0.000	0.000
396	A	395	PRO	0	-0.025	-0.005	56.724	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	396	LEU	0	-0.024	-0.007	59.931	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	397	LEU	0	0.002	0.003	63.583	0.001	0.001	0.000	0.000	0.000	0.000
399	A	398	PHE	0	0.023	-0.003	66.010	0.000	0.000	0.000	0.000	0.000	0.000
400	A	399	TYR	0	-0.026	-0.020	69.111	0.001	0.001	0.000	0.000	0.000	0.000
401	A	400	GLY	0	0.041	0.007	72.444	0.000	0.000	0.000	0.000	0.000	0.000
402	A	401	GLU	-1	-0.862	-0.913	72.995	0.022	0.022	0.000	0.000	0.000	0.000
403	A	402	THR	0	-0.007	0.011	73.165	0.000	0.000	0.000	0.000	0.000	0.000
404	A	403	LEU	0	-0.029	0.002	66.311	0.000	0.000	0.000	0.000	0.000	0.000
405	A	404	ILE	0	-0.001	0.024	68.267	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	405	ALA	0	0.006	-0.005	64.495	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	406	ALA	0	-0.001	0.017	61.433	0.001	0.001	0.000	0.000	0.000	0.000
408	A	407	ALA	0	0.032	0.012	58.008	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	408	GLY	0	-0.007	-0.008	56.927	0.001	0.001	0.000	0.000	0.000	0.000
410	A	409	VAL	0	-0.070	-0.022	57.576	0.000	0.000	0.000	0.000	0.000	0.000
411	A	410	PHE	0	0.002	-0.014	59.848	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	411	VAL	0	0.054	0.030	63.619	0.001	0.001	0.000	0.000	0.000	0.000
413	A	412	THR	0	-0.036	-0.057	66.802	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	413	GLN	0	-0.025	-0.041	70.024	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	414	GLU	-1	-0.914	-0.951	73.213	0.014	0.014	0.000	0.000	0.000	0.000
416	A	415	GLY	0	-0.013	-0.012	71.298	0.000	0.000	0.000	0.000	0.000	0.000
417	A	416	VAL	0	-0.001	0.003	71.003	0.000	0.000	0.000	0.000	0.000	0.000
418	A	417	ALA	0	-0.065	-0.030	71.133	0.000	0.000	0.000	0.000	0.000	0.000
419	A	418	GLU	-1	-0.958	-0.973	72.977	0.009	0.009	0.000	0.000	0.000	0.000
420	A	419	GLY	0	-0.010	0.005	76.431	0.000	0.000	0.000	0.000	0.000	0.000
421	A	420	GLU	-1	-0.909	-0.969	72.904	0.005	0.005	0.000	0.000	0.000	0.000
422	A	421	ASN	0	-0.063	-0.028	71.330	0.000	0.000	0.000	0.000	0.000	0.000
423	A	422	GLY	0	0.050	0.018	69.949	0.000	0.000	0.000	0.000	0.000	0.000
424	A	423	VAL	0	-0.054	-0.035	66.401	0.000	0.000	0.000	0.000	0.000	0.000
425	A	424	SER	0	0.009	-0.016	61.711	0.000	0.000	0.000	0.000	0.000	0.000
426	A	425	PHE	0	-0.047	-0.025	62.074	0.001	0.001	0.000	0.000	0.000	0.000
427	A	426	VAL	0	-0.001	-0.007	56.309	0.000	0.000	0.000	0.000	0.000	0.000
428	A	427	TRP	0	0.003	-0.024	53.539	0.000	0.000	0.000	0.000	0.000	0.000
429	A	428	GLN	0	-0.013	0.001	52.027	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	429	LYS	1	0.889	0.970	48.573	-0.029	-0.029	0.000	0.000	0.000	0.000
431	A	430	THR	0	0.038	0.009	45.928	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	431	LEU	0	-0.014	-0.005	39.646	0.001	0.001	0.000	0.000	0.000	0.000
433	A	432	SER	0	0.001	0.015	40.559	0.007	0.007	0.000	0.000	0.000	0.000

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