FMO DATABASE

FMODB ID: QVRVY

Calculation Name: 2AQ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s,s-(2-hydroxyethyl)thiocysteine

ligand 3-letter code: CME

PDB ID: 2AQ5

Chain ID: A

ChEMBL ID:

UniProt ID: O89053

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	395
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6897883.9756
FMO2-HF: Nuclear repulsion	6742919.926519
FMO2-HF: Total energy	-154964.049081
FMO2-MP2: Total energy	-155409.402128

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:8:SER)

Summations of interaction energy for fragment #1(A:8: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.
-6.026	-1.602	0.951	-2.179	-3.198	-0.001

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.031

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	10	LYS	1	0.830	0.897	2.971	-1.921	0.292	0.196	-1.154	-1.256	-0.005
4	A	11	PHE	0	0.046	0.011	5.428	0.663	0.663	0.000	0.000	0.000	0.000
5	A	12	ARG	1	0.888	0.954	2.426	-3.353	-2.223	0.690	-0.580	-1.241	0.001
6	A	13	HIS	0	-0.009	-0.006	3.195	-1.721	-0.640	0.065	-0.445	-0.701	0.003
7	A	14	VAL	0	0.018	0.018	6.338	-0.161	-0.161	0.000	0.000	0.000	0.000
8	A	15	PHE	0	-0.030	0.015	9.403	0.189	0.189	0.000	0.000	0.000	0.000
9	A	16	GLY	0	0.068	0.017	12.461	-0.082	-0.082	0.000	0.000	0.000	0.000
10	A	17	GLN	0	-0.077	-0.056	16.173	0.046	0.046	0.000	0.000	0.000	0.000
11	A	18	PRO	0	-0.008	-0.004	19.146	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	19	ALA	0	0.022	0.030	22.778	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	20	LYS	1	0.847	0.888	25.574	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	21	ALA	0	0.066	0.030	28.381	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	22	ASP	-1	-0.817	-0.884	31.707	0.023	0.023	0.000	0.000	0.000	0.000
16	A	23	GLN	0	-0.060	-0.024	28.730	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	24	CYS	0	-0.032	0.021	29.240	0.005	0.005	0.000	0.000	0.000	0.000
18	A	25	TYR	0	0.029	-0.008	30.162	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	26	GLU	-1	-0.833	-0.943	33.267	0.052	0.052	0.000	0.000	0.000	0.000
20	A	27	ASP	-1	-0.793	-0.878	36.168	0.035	0.035	0.000	0.000	0.000	0.000
21	A	28	VAL	0	-0.015	0.019	34.948	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.896	0.927	38.040	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	30	VAL	0	0.037	0.013	34.512	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	31	SER	0	-0.054	-0.029	37.701	0.003	0.003	0.000	0.000	0.000	0.000
25	A	32	GLN	0	-0.061	-0.051	37.612	0.009	0.009	0.000	0.000	0.000	0.000
26	A	33	THR	0	-0.012	-0.005	39.382	0.003	0.003	0.000	0.000	0.000	0.000
27	A	34	THR	0	-0.051	-0.033	37.278	0.004	0.004	0.000	0.000	0.000	0.000
28	A	35	TRP	0	-0.022	-0.022	36.218	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	36	ASP	-1	-0.792	-0.897	31.808	0.093	0.093	0.000	0.000	0.000	0.000
30	A	37	SER	0	-0.042	-0.020	31.106	0.005	0.005	0.000	0.000	0.000	0.000
31	A	38	GLY	0	0.085	0.030	29.477	0.005	0.005	0.000	0.000	0.000	0.000
32	A	39	PHE	0	0.001	-0.016	30.291	0.005	0.005	0.000	0.000	0.000	0.000
33	A	40	CYS	0	-0.061	-0.031	29.759	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.046	0.036	30.181	0.001	0.001	0.000	0.000	0.000	0.000
35	A	42	VAL	0	-0.035	-0.013	27.042	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	43	ASN	0	0.021	0.010	29.221	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	44	PRO	0	0.041	-0.009	28.311	0.003	0.003	0.000	0.000	0.000	0.000
38	A	45	LYS	1	0.776	0.887	30.183	0.033	0.033	0.000	0.000	0.000	0.000
39	A	46	PHE	0	-0.021	-0.018	33.064	0.004	0.004	0.000	0.000	0.000	0.000
40	A	47	MET	0	0.010	0.029	31.037	0.001	0.001	0.000	0.000	0.000	0.000
41	A	48	ALA	0	0.037	0.014	32.932	0.000	0.000	0.000	0.000	0.000	0.000
42	A	49	LEU	0	0.004	-0.010	33.409	0.004	0.004	0.000	0.000	0.000	0.000
43	A	50	ILE	0	0.038	0.035	35.364	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	51	CME	0	-0.075	-0.006	37.901	0.005	0.005	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.777	-0.862	40.597	0.048	0.048	0.000	0.000	0.000	0.000
46	A	53	ALA	0	-0.056	-0.034	42.994	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	54	SER	0	-0.017	-0.010	46.480	0.000	0.000	0.000	0.000	0.000	0.000
48	A	55	GLY	0	-0.014	-0.012	49.413	0.000	0.000	0.000	0.000	0.000	0.000
49	A	56	GLY	0	-0.003	0.001	49.661	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	57	GLY	0	0.003	0.026	45.673	0.003	0.003	0.000	0.000	0.000	0.000
51	A	58	ALA	0	-0.023	-0.034	44.002	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	59	PHE	0	-0.003	-0.002	38.786	0.004	0.004	0.000	0.000	0.000	0.000
53	A	60	LEU	0	0.043	0.014	37.128	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	61	VAL	0	0.004	-0.004	37.608	0.000	0.000	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.026	-0.008	36.284	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	63	PRO	0	0.013	0.000	35.693	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	64	LEU	0	-0.007	0.006	29.178	0.004	0.004	0.000	0.000	0.000	0.000
58	A	65	GLY	0	0.025	0.021	32.547	0.003	0.003	0.000	0.000	0.000	0.000
59	A	66	LYS	1	0.839	0.932	34.468	0.005	0.005	0.000	0.000	0.000	0.000
60	A	67	THR	0	0.007	0.003	31.582	0.001	0.001	0.000	0.000	0.000	0.000
61	A	68	GLY	0	0.019	0.021	34.433	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.740	0.844	36.166	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	70	VAL	0	0.043	0.030	37.437	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	71	ASP	-1	-0.766	-0.883	40.205	0.023	0.023	0.000	0.000	0.000	0.000
65	A	72	LYS	1	0.911	0.950	43.959	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	73	ASN	0	-0.064	-0.047	45.758	0.001	0.001	0.000	0.000	0.000	0.000
67	A	74	VAL	0	-0.022	0.013	41.846	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	75	PRO	0	-0.010	0.000	44.914	0.001	0.001	0.000	0.000	0.000	0.000
69	A	76	LEU	0	-0.024	-0.014	42.235	0.001	0.001	0.000	0.000	0.000	0.000
70	A	77	VAL	0	0.044	0.027	42.060	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	78	CSO	0	-0.058	-0.046	44.436	0.002	0.002	0.000	0.000	0.000	0.000
72	A	79	GLY	0	0.091	0.065	46.645	0.000	0.000	0.000	0.000	0.000	0.000
73	A	80	HIS	0	0.009	0.004	44.250	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	81	THR	0	-0.033	-0.031	48.048	0.001	0.001	0.000	0.000	0.000	0.000
75	A	82	ALA	0	-0.042	-0.011	48.217	0.001	0.001	0.000	0.000	0.000	0.000
76	A	83	PRO	0	0.035	0.017	43.488	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	84	VAL	0	0.012	0.014	39.617	0.000	0.000	0.000	0.000	0.000	0.000
78	A	85	LEU	0	-0.065	-0.027	39.109	0.004	0.004	0.000	0.000	0.000	0.000
79	A	86	ASP	-1	-0.830	-0.922	34.293	0.037	0.037	0.000	0.000	0.000	0.000
80	A	87	ILE	0	-0.043	-0.020	34.217	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	88	ALA	0	0.043	0.029	33.445	0.001	0.001	0.000	0.000	0.000	0.000
82	A	89	TRP	0	-0.037	-0.028	32.001	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	90	CSO	0	-0.031	0.017	33.647	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	91	PRO	0	-0.013	-0.009	31.034	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	92	HIS	1	0.846	0.900	32.667	0.034	0.034	0.000	0.000	0.000	0.000
86	A	93	ASN	0	0.025	-0.021	35.571	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	94	ASP	-1	-0.769	-0.832	32.610	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	95	ASN	0	-0.031	-0.021	35.444	0.000	0.000	0.000	0.000	0.000	0.000
89	A	96	VAL	0	0.007	0.014	38.186	0.004	0.004	0.000	0.000	0.000	0.000
90	A	97	ILE	0	-0.040	-0.015	36.211	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	98	ALA	0	0.021	0.018	37.855	0.000	0.000	0.000	0.000	0.000	0.000
92	A	99	SER	0	-0.006	-0.020	38.239	0.001	0.001	0.000	0.000	0.000	0.000
93	A	100	GLY	0	0.061	0.043	39.966	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	101	SER	0	0.023	0.002	41.287	0.004	0.004	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-0.770	-0.906	43.750	0.042	0.042	0.000	0.000	0.000	0.000
96	A	103	ASP	-1	-0.781	-0.844	45.877	0.021	0.021	0.000	0.000	0.000	0.000
97	A	104	CYS	0	-0.076	-0.023	46.862	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	105	THR	0	-0.019	-0.019	47.338	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	106	VAL	0	0.007	-0.010	41.971	0.002	0.002	0.000	0.000	0.000	0.000
100	A	107	MET	0	-0.077	-0.011	43.553	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	108	VAL	0	0.033	0.013	41.629	0.000	0.000	0.000	0.000	0.000	0.000
102	A	109	TRP	0	0.021	-0.004	41.894	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.871	-0.951	42.093	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	111	ILE	0	-0.041	-0.010	39.767	0.003	0.003	0.000	0.000	0.000	0.000
105	A	112	PRO	0	0.026	0.014	41.986	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	113	ASP	-1	-0.766	-0.847	39.804	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	114	GLY	0	-0.026	-0.009	40.574	0.001	0.001	0.000	0.000	0.000	0.000
108	A	115	GLY	0	-0.038	-0.043	41.100	0.003	0.003	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.002	0.015	41.879	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	117	VAL	0	-0.002	-0.002	44.585	0.001	0.001	0.000	0.000	0.000	0.000
111	A	118	LEU	0	-0.022	-0.022	47.785	0.001	0.001	0.000	0.000	0.000	0.000
112	A	119	PRO	0	-0.031	-0.023	47.611	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	120	LEU	0	0.001	0.022	44.635	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	121	ARG	1	0.897	0.927	47.626	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	122	GLU	-1	-0.859	-0.919	50.188	0.005	0.005	0.000	0.000	0.000	0.000
116	A	123	PRO	0	-0.047	-0.011	47.079	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	124	VAL	0	-0.045	-0.029	45.815	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	125	ILE	0	-0.002	-0.008	46.284	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	126	THR	0	0.019	0.007	46.975	0.001	0.001	0.000	0.000	0.000	0.000
120	A	127	LEU	0	-0.040	-0.008	44.028	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	128	GLU	-1	-0.900	-0.964	47.636	0.012	0.012	0.000	0.000	0.000	0.000
122	A	129	GLY	0	0.010	-0.010	49.593	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	130	HIS	0	-0.046	0.001	42.982	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	131	THR	0	-0.054	-0.041	47.836	0.000	0.000	0.000	0.000	0.000	0.000
125	A	132	LYS	1	0.817	0.881	46.404	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	133	ARG	1	0.846	0.920	42.180	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	134	VAL	0	0.031	0.014	41.003	0.002	0.002	0.000	0.000	0.000	0.000
128	A	135	GLY	0	-0.007	-0.010	38.719	0.000	0.000	0.000	0.000	0.000	0.000
129	A	136	ILE	0	0.002	0.010	34.058	0.004	0.004	0.000	0.000	0.000	0.000
130	A	137	VAL	0	-0.020	-0.010	35.769	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.017	0.007	33.326	0.000	0.000	0.000	0.000	0.000	0.000
132	A	139	TRP	0	0.030	-0.002	34.020	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	140	HIS	0	0.077	0.068	33.572	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	141	PRO	0	0.006	0.009	30.061	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	142	THR	0	-0.086	-0.049	31.527	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	143	ALA	0	0.050	0.024	34.058	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	144	GLN	0	-0.021	-0.022	37.765	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	145	ASN	0	-0.052	-0.030	40.105	0.000	0.000	0.000	0.000	0.000	0.000
139	A	146	VAL	0	0.035	0.039	39.023	0.003	0.003	0.000	0.000	0.000	0.000
140	A	147	LEU	0	-0.016	0.000	37.874	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	148	LEU	0	-0.001	0.015	35.974	0.001	0.001	0.000	0.000	0.000	0.000
142	A	149	SER	0	0.005	-0.005	38.406	0.000	0.000	0.000	0.000	0.000	0.000
143	A	150	ALA	0	0.025	0.011	37.956	0.000	0.000	0.000	0.000	0.000	0.000
144	A	151	GLY	0	0.061	0.031	39.995	0.001	0.001	0.000	0.000	0.000	0.000
145	A	152	CSO	0	-0.005	0.012	41.170	0.001	0.001	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.812	-0.901	43.299	0.027	0.027	0.000	0.000	0.000	0.000
147	A	154	ASN	0	-0.024	-0.011	41.944	0.001	0.001	0.000	0.000	0.000	0.000
148	A	155	VAL	0	0.015	0.024	42.853	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	156	ILE	0	-0.006	-0.010	37.532	0.002	0.002	0.000	0.000	0.000	0.000
150	A	157	LEU	0	-0.019	-0.001	41.599	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	158	VAL	0	0.017	-0.004	40.129	0.000	0.000	0.000	0.000	0.000	0.000
152	A	159	TRP	0	0.021	-0.004	42.305	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	160	ASP	-1	-0.757	-0.861	42.913	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	161	VAL	0	-0.027	-0.024	42.224	0.001	0.001	0.000	0.000	0.000	0.000
155	A	162	GLY	0	-0.070	-0.035	45.029	0.000	0.000	0.000	0.000	0.000	0.000
156	A	163	THR	0	-0.068	-0.059	47.192	0.001	0.001	0.000	0.000	0.000	0.000
157	A	164	GLY	0	-0.004	0.001	48.294	0.001	0.001	0.000	0.000	0.000	0.000
158	A	165	ALA	0	-0.022	0.004	49.224	0.002	0.002	0.000	0.000	0.000	0.000
159	A	166	ALA	0	0.012	0.006	47.130	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	167	VAL	0	-0.046	-0.031	44.560	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	168	LEU	0	-0.020	0.000	41.890	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	169	THR	0	-0.037	-0.035	44.794	0.001	0.001	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.015	0.016	39.692	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	171	GLY	0	0.080	0.043	43.716	0.001	0.001	0.000	0.000	0.000	0.000
165	A	172	PRO	0	0.001	-0.014	44.133	0.001	0.001	0.000	0.000	0.000	0.000
166	A	173	ASP	-1	-0.947	-0.970	45.114	0.024	0.024	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.012	0.003	39.932	0.001	0.001	0.000	0.000	0.000	0.000
168	A	175	HIS	0	0.012	0.005	37.810	0.005	0.005	0.000	0.000	0.000	0.000
169	A	176	PRO	0	0.024	0.022	41.102	0.000	0.000	0.000	0.000	0.000	0.000
170	A	177	ASP	-1	-0.812	-0.892	40.630	0.057	0.057	0.000	0.000	0.000	0.000
171	A	178	THR	0	-0.052	-0.051	37.721	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	179	ILE	0	0.011	0.017	35.786	0.004	0.004	0.000	0.000	0.000	0.000
173	A	180	TYR	0	-0.026	-0.010	32.319	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	181	SER	0	0.046	-0.017	30.172	0.002	0.002	0.000	0.000	0.000	0.000
175	A	182	VAL	0	-0.037	-0.017	32.218	0.000	0.000	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.817	-0.895	26.775	0.013	0.013	0.000	0.000	0.000	0.000
177	A	184	TRP	0	-0.026	-0.024	29.617	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	185	SER	0	-0.029	-0.021	28.085	0.000	0.000	0.000	0.000	0.000	0.000
179	A	186	ARG	1	0.853	0.901	22.742	0.123	0.123	0.000	0.000	0.000	0.000
180	A	187	ASP	-1	-0.810	-0.908	27.469	-0.046	-0.046	0.000	0.000	0.000	0.000
181	A	188	GLY	0	-0.006	-0.007	31.021	0.001	0.001	0.000	0.000	0.000	0.000
182	A	189	ALA	0	-0.024	0.002	32.843	0.004	0.004	0.000	0.000	0.000	0.000
183	A	190	LEU	0	-0.062	-0.037	31.180	0.005	0.005	0.000	0.000	0.000	0.000
184	A	191	ILE	0	0.003	0.002	32.388	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	192	CYS	0	-0.021	-0.006	29.137	0.004	0.004	0.000	0.000	0.000	0.000
186	A	193	THR	0	-0.020	-0.022	31.241	0.000	0.000	0.000	0.000	0.000	0.000
187	A	194	SER	0	-0.021	-0.026	30.593	0.005	0.005	0.000	0.000	0.000	0.000
188	A	195	CYS	0	-0.035	0.002	32.715	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	196	ARG	1	0.859	0.911	35.483	-0.059	-0.059	0.000	0.000	0.000	0.000
190	A	197	ASP	-1	-0.813	-0.914	37.439	0.057	0.057	0.000	0.000	0.000	0.000
191	A	198	LYS	1	0.781	0.893	33.749	-0.099	-0.099	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.807	0.904	33.986	-0.051	-0.051	0.000	0.000	0.000	0.000
193	A	200	VAL	0	0.001	0.010	28.648	0.000	0.000	0.000	0.000	0.000	0.000
194	A	201	ARG	1	0.716	0.829	32.058	-0.045	-0.045	0.000	0.000	0.000	0.000
195	A	202	VAL	0	0.026	0.006	29.700	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	203	ILE	0	-0.023	-0.021	32.801	0.000	0.000	0.000	0.000	0.000	0.000
197	A	204	GLU	-1	-0.744	-0.867	35.580	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	205	PRO	0	-0.038	-0.014	36.585	0.002	0.002	0.000	0.000	0.000	0.000
199	A	206	ARG	1	0.784	0.841	37.814	0.019	0.019	0.000	0.000	0.000	0.000
200	A	207	LYS	1	0.866	0.932	42.058	0.002	0.002	0.000	0.000	0.000	0.000
201	A	208	GLY	0	0.052	0.028	41.272	0.002	0.002	0.000	0.000	0.000	0.000
202	A	209	THR	0	-0.055	-0.021	39.838	0.003	0.003	0.000	0.000	0.000	0.000
203	A	210	VAL	0	0.026	0.006	36.632	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	211	VAL	0	-0.039	-0.012	33.563	0.000	0.000	0.000	0.000	0.000	0.000
205	A	212	ALA	0	-0.003	0.003	31.883	0.001	0.001	0.000	0.000	0.000	0.000
206	A	213	GLU	-1	-0.775	-0.865	33.620	0.045	0.045	0.000	0.000	0.000	0.000
207	A	214	LYS	1	0.809	0.930	28.613	-0.099	-0.099	0.000	0.000	0.000	0.000
208	A	215	ASP	-1	-0.817	-0.925	32.161	0.073	0.073	0.000	0.000	0.000	0.000
209	A	216	ARG	1	0.856	0.915	32.340	-0.080	-0.080	0.000	0.000	0.000	0.000
210	A	217	PRO	0	0.006	0.024	27.162	0.006	0.006	0.000	0.000	0.000	0.000
211	A	218	HIS	0	0.041	0.020	23.653	0.006	0.006	0.000	0.000	0.000	0.000
212	A	219	GLU	-1	-0.756	-0.873	28.806	0.092	0.092	0.000	0.000	0.000	0.000
213	A	220	GLY	0	-0.034	-0.003	30.668	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	221	THR	0	-0.055	-0.052	32.265	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	222	ARG	1	0.851	0.938	31.060	-0.135	-0.135	0.000	0.000	0.000	0.000
216	A	223	PRO	0	0.018	0.006	31.334	0.001	0.001	0.000	0.000	0.000	0.000
217	A	224	VAL	0	-0.008	0.006	28.069	0.012	0.012	0.000	0.000	0.000	0.000
218	A	225	HIS	0	-0.020	0.015	26.797	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	226	ALA	0	-0.011	-0.013	25.956	0.012	0.012	0.000	0.000	0.000	0.000
220	A	227	VAL	0	0.003	0.015	22.552	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	228	PHE	0	0.008	-0.001	24.241	0.007	0.007	0.000	0.000	0.000	0.000
222	A	229	VAL	0	-0.040	-0.023	19.061	0.002	0.002	0.000	0.000	0.000	0.000
223	A	230	SER	0	-0.017	-0.035	17.195	0.000	0.000	0.000	0.000	0.000	0.000
224	A	231	GLU	-1	-0.916	-0.966	19.910	-0.075	-0.075	0.000	0.000	0.000	0.000
225	A	232	GLY	0	-0.020	-0.004	22.809	0.006	0.006	0.000	0.000	0.000	0.000
226	A	233	LYS	1	0.868	0.960	18.531	0.015	0.015	0.000	0.000	0.000	0.000
227	A	234	ILE	0	0.032	0.018	23.231	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.018	-0.005	18.077	0.016	0.016	0.000	0.000	0.000	0.000
229	A	236	THR	0	-0.001	-0.014	21.959	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	237	THR	0	-0.029	-0.029	21.601	0.020	0.020	0.000	0.000	0.000	0.000
231	A	238	GLY	0	0.054	0.021	24.045	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	239	PHE	0	-0.044	-0.013	25.722	0.016	0.016	0.000	0.000	0.000	0.000
233	A	240	SER	0	0.090	0.048	26.805	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	241	ARG	1	0.845	0.899	28.540	-0.112	-0.112	0.000	0.000	0.000	0.000
235	A	242	MET	0	-0.008	-0.007	30.459	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	243	SER	0	-0.033	-0.011	30.172	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	244	GLU	-1	-0.871	-0.928	23.847	0.267	0.267	0.000	0.000	0.000	0.000
238	A	245	ARG	1	0.713	0.795	23.466	-0.232	-0.232	0.000	0.000	0.000	0.000
239	A	246	GLN	0	-0.032	-0.043	21.785	0.007	0.007	0.000	0.000	0.000	0.000
240	A	247	VAL	0	0.007	0.002	17.198	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	248	ALA	0	-0.011	-0.003	19.897	0.026	0.026	0.000	0.000	0.000	0.000
242	A	249	LEU	0	-0.012	0.005	16.462	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	250	TRP	0	0.049	-0.001	20.253	0.011	0.011	0.000	0.000	0.000	0.000
244	A	251	ASP	-1	-0.800	-0.892	23.197	0.022	0.022	0.000	0.000	0.000	0.000
245	A	252	THR	0	-0.053	-0.050	24.462	0.001	0.001	0.000	0.000	0.000	0.000
246	A	253	LYS	1	0.904	0.949	27.482	0.002	0.002	0.000	0.000	0.000	0.000
247	A	254	HIS	0	-0.096	-0.051	26.330	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	255	LEU	0	0.031	0.030	27.121	0.011	0.011	0.000	0.000	0.000	0.000
249	A	256	GLU	-1	-0.905	-0.951	28.788	0.074	0.074	0.000	0.000	0.000	0.000
250	A	257	GLU	-1	-0.934	-0.985	25.762	0.138	0.138	0.000	0.000	0.000	0.000
251	A	258	PRO	0	-0.057	-0.006	21.816	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	259	LEU	0	-0.037	-0.024	19.054	0.009	0.009	0.000	0.000	0.000	0.000
253	A	260	SER	0	-0.012	-0.028	15.525	0.051	0.051	0.000	0.000	0.000	0.000
254	A	261	LEU	0	-0.015	0.002	18.374	-0.032	-0.032	0.000	0.000	0.000	0.000
255	A	262	GLN	0	-0.081	-0.045	13.411	0.070	0.070	0.000	0.000	0.000	0.000
256	A	263	GLU	-1	-0.790	-0.890	18.411	0.225	0.225	0.000	0.000	0.000	0.000
257	A	264	LEU	0	-0.070	-0.023	17.491	0.048	0.048	0.000	0.000	0.000	0.000
258	A	265	ASP	-1	-0.746	-0.826	19.998	0.299	0.299	0.000	0.000	0.000	0.000
259	A	266	THR	0	0.012	0.022	23.084	-0.018	-0.018	0.000	0.000	0.000	0.000
260	A	267	SER	0	-0.007	-0.013	25.635	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	268	SER	0	-0.047	-0.043	28.292	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	269	GLY	0	0.042	0.032	28.647	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	270	VAL	0	0.007	0.001	27.255	0.016	0.016	0.000	0.000	0.000	0.000
264	A	271	LEU	0	-0.009	0.005	21.240	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	272	LEU	0	0.029	0.028	24.710	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	273	PRO	0	0.001	0.000	21.209	0.014	0.014	0.000	0.000	0.000	0.000
267	A	274	PHE	0	0.012	-0.005	20.224	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	275	PHE	0	0.045	0.022	16.706	0.003	0.003	0.000	0.000	0.000	0.000
269	A	276	ASP	-1	-0.768	-0.850	16.443	-0.177	-0.177	0.000	0.000	0.000	0.000
270	A	277	PRO	0	0.022	0.000	17.321	-0.037	-0.037	0.000	0.000	0.000	0.000
271	A	278	ASP	-1	-0.794	-0.862	18.569	-0.178	-0.178	0.000	0.000	0.000	0.000
272	A	279	THR	0	-0.072	-0.069	13.067	-0.048	-0.048	0.000	0.000	0.000	0.000
273	A	280	ASN	0	0.001	0.022	13.184	-0.023	-0.023	0.000	0.000	0.000	0.000
274	A	281	ILE	0	0.010	0.017	11.177	0.053	0.053	0.000	0.000	0.000	0.000
275	A	282	VAL	0	-0.015	-0.008	13.709	0.005	0.005	0.000	0.000	0.000	0.000
276	A	283	TYR	0	0.009	-0.010	14.316	0.061	0.061	0.000	0.000	0.000	0.000
277	A	284	LEU	0	-0.013	-0.002	17.092	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	285	CYS	0	-0.030	-0.005	19.503	0.027	0.027	0.000	0.000	0.000	0.000
279	A	286	GLY	0	0.108	0.055	22.396	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	287	LYS	1	0.778	0.909	25.788	-0.070	-0.070	0.000	0.000	0.000	0.000
281	A	288	GLY	0	0.004	0.000	29.156	0.001	0.001	0.000	0.000	0.000	0.000
282	A	289	ASP	-1	-0.785	-0.851	23.565	0.213	0.213	0.000	0.000	0.000	0.000
283	A	290	SER	0	-0.041	-0.013	24.097	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	291	SER	0	-0.034	-0.015	19.184	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	292	ILE	0	0.031	0.012	17.079	-0.027	-0.027	0.000	0.000	0.000	0.000
286	A	293	ARG	1	0.852	0.921	15.292	-0.330	-0.330	0.000	0.000	0.000	0.000
287	A	294	TYR	0	-0.026	-0.053	10.161	-0.073	-0.073	0.000	0.000	0.000	0.000
288	A	295	PHE	0	0.004	0.007	10.621	0.158	0.158	0.000	0.000	0.000	0.000
289	A	296	GLU	-1	-0.810	-0.871	7.792	-1.035	-1.035	0.000	0.000	0.000	0.000
290	A	297	ILE	0	-0.002	0.009	10.949	0.120	0.120	0.000	0.000	0.000	0.000
291	A	298	THR	0	0.017	0.007	9.565	-0.081	-0.081	0.000	0.000	0.000	0.000
292	A	299	SER	0	-0.006	-0.013	13.036	0.026	0.026	0.000	0.000	0.000	0.000
293	A	300	GLU	-1	-0.952	-0.969	9.081	0.621	0.621	0.000	0.000	0.000	0.000
294	A	301	ALA	0	0.018	0.030	12.612	0.060	0.060	0.000	0.000	0.000	0.000
295	A	302	PRO	0	0.018	0.005	11.124	0.065	0.065	0.000	0.000	0.000	0.000
296	A	303	PHE	0	0.005	-0.007	13.276	-0.023	-0.023	0.000	0.000	0.000	0.000
297	A	304	LEU	0	0.000	0.002	13.026	-0.080	-0.080	0.000	0.000	0.000	0.000
298	A	305	HIS	0	-0.019	-0.008	7.483	0.302	0.302	0.000	0.000	0.000	0.000
299	A	306	TYR	0	0.006	-0.005	9.240	-0.143	-0.143	0.000	0.000	0.000	0.000
300	A	307	LEU	0	-0.080	-0.016	6.334	0.307	0.307	0.000	0.000	0.000	0.000
301	A	308	SER	0	-0.013	-0.029	7.844	0.503	0.503	0.000	0.000	0.000	0.000
302	A	309	MET	0	-0.005	0.004	10.506	-0.160	-0.160	0.000	0.000	0.000	0.000
303	A	310	PHE	0	0.017	0.034	14.173	0.025	0.025	0.000	0.000	0.000	0.000
304	A	311	SER	0	-0.002	-0.012	16.156	0.003	0.003	0.000	0.000	0.000	0.000
305	A	312	SER	0	-0.049	-0.029	19.246	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	313	LYS	1	0.881	0.920	22.723	-0.141	-0.141	0.000	0.000	0.000	0.000
307	A	314	GLU	-1	-0.775	-0.871	26.262	0.144	0.144	0.000	0.000	0.000	0.000
308	A	315	SER	0	-0.020	-0.006	26.839	0.003	0.003	0.000	0.000	0.000	0.000
309	A	316	GLN	0	-0.029	-0.022	23.277	-0.023	-0.023	0.000	0.000	0.000	0.000
310	A	317	ARG	1	0.838	0.880	28.226	-0.095	-0.095	0.000	0.000	0.000	0.000
311	A	318	GLY	0	0.025	0.012	29.752	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	319	MET	0	-0.059	-0.012	23.380	0.004	0.004	0.000	0.000	0.000	0.000
313	A	320	GLY	0	0.050	0.044	26.944	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	321	TYR	0	-0.011	-0.025	18.680	0.005	0.005	0.000	0.000	0.000	0.000
315	A	322	MET	0	-0.030	0.003	23.220	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	323	PRO	0	0.015	0.006	23.004	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	324	LYS	1	0.858	0.900	17.496	0.179	0.179	0.000	0.000	0.000	0.000
318	A	325	ARG	1	0.814	0.868	23.028	0.058	0.058	0.000	0.000	0.000	0.000
319	A	326	GLY	0	0.021	0.019	25.313	0.003	0.003	0.000	0.000	0.000	0.000
320	A	327	LEU	0	-0.044	-0.005	19.307	0.014	0.014	0.000	0.000	0.000	0.000
321	A	328	GLU	-1	-0.821	-0.903	21.501	-0.070	-0.070	0.000	0.000	0.000	0.000
322	A	329	VAL	0	0.014	0.003	19.797	-0.014	-0.014	0.000	0.000	0.000	0.000
323	A	330	ASN	0	-0.054	-0.043	19.051	-0.047	-0.047	0.000	0.000	0.000	0.000
324	A	331	LYS	1	0.774	0.867	18.969	0.068	0.068	0.000	0.000	0.000	0.000
325	A	332	CSO	0	0.009	0.008	13.847	-0.018	-0.018	0.000	0.000	0.000	0.000
326	A	333	GLU	-1	-0.728	-0.811	14.693	-0.059	-0.059	0.000	0.000	0.000	0.000
327	A	334	ILE	0	0.016	0.015	12.009	-0.029	-0.029	0.000	0.000	0.000	0.000
328	A	335	ALA	0	0.006	0.006	16.249	0.004	0.004	0.000	0.000	0.000	0.000
329	A	336	ARG	1	0.772	0.859	18.424	0.045	0.045	0.000	0.000	0.000	0.000
330	A	337	PHE	0	0.034	0.019	17.744	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	338	TYR	0	0.022	-0.006	22.438	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	339	LYS	1	0.858	0.922	24.344	-0.142	-0.142	0.000	0.000	0.000	0.000
333	A	340	LEU	0	0.010	0.002	26.600	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	341	HIS	0	-0.031	-0.040	28.285	0.012	0.012	0.000	0.000	0.000	0.000
335	A	342	GLU	-1	-0.827	-0.902	31.450	0.082	0.082	0.000	0.000	0.000	0.000
336	A	343	ARG	1	0.810	0.903	35.000	-0.052	-0.052	0.000	0.000	0.000	0.000
337	A	344	LYS	1	0.771	0.862	28.738	-0.082	-0.082	0.000	0.000	0.000	0.000
338	A	345	CYS	0	-0.015	0.003	30.446	0.005	0.005	0.000	0.000	0.000	0.000
339	A	346	GLU	-1	-0.771	-0.883	25.362	0.105	0.105	0.000	0.000	0.000	0.000
340	A	347	PRO	0	0.026	0.016	25.348	0.007	0.007	0.000	0.000	0.000	0.000
341	A	348	ILE	0	-0.049	-0.026	19.209	0.010	0.010	0.000	0.000	0.000	0.000
342	A	349	ALA	0	0.036	0.038	19.115	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	350	MET	0	-0.013	0.010	14.192	0.046	0.046	0.000	0.000	0.000	0.000
344	A	351	THR	0	0.007	0.007	13.699	-0.045	-0.045	0.000	0.000	0.000	0.000
345	A	352	VAL	0	0.015	0.010	8.701	0.057	0.057	0.000	0.000	0.000	0.000
346	A	353	PRO	0	-0.042	-0.017	8.102	-0.013	-0.013	0.000	0.000	0.000	0.000
347	A	354	ARG	1	0.807	0.856	9.672	0.821	0.821	0.000	0.000	0.000	0.000
348	A	355	LYS	1	0.902	0.931	12.513	0.243	0.243	0.000	0.000	0.000	0.000
349	A	356	SER	0	0.017	0.000	16.058	-0.052	-0.052	0.000	0.000	0.000	0.000
350	A	357	ASP	-1	-0.901	-0.932	18.227	-0.208	-0.208	0.000	0.000	0.000	0.000
351	A	358	LEU	0	-0.039	-0.003	20.026	0.017	0.017	0.000	0.000	0.000	0.000
352	A	359	PHE	0	0.066	0.022	19.368	-0.038	-0.038	0.000	0.000	0.000	0.000
353	A	360	GLN	0	0.022	0.011	14.602	-0.110	-0.110	0.000	0.000	0.000	0.000
354	A	361	GLU	-1	-0.795	-0.891	16.771	-0.333	-0.333	0.000	0.000	0.000	0.000
355	A	362	ASP	-1	-0.778	-0.845	11.961	-0.970	-0.970	0.000	0.000	0.000	0.000
356	A	363	LEU	0	-0.082	-0.041	10.814	-0.073	-0.073	0.000	0.000	0.000	0.000
357	A	364	TYR	0	-0.063	-0.048	14.598	0.047	0.047	0.000	0.000	0.000	0.000
358	A	365	PRO	0	0.035	0.028	17.050	0.022	0.022	0.000	0.000	0.000	0.000
359	A	366	PRO	0	-0.034	-0.031	20.048	0.022	0.022	0.000	0.000	0.000	0.000
360	A	367	THR	0	-0.001	-0.012	22.561	0.008	0.008	0.000	0.000	0.000	0.000
361	A	368	ALA	0	0.001	-0.009	24.220	0.006	0.006	0.000	0.000	0.000	0.000
362	A	369	GLY	0	-0.008	-0.001	27.268	0.001	0.001	0.000	0.000	0.000	0.000
363	A	370	PRO	0	-0.048	-0.020	30.203	0.005	0.005	0.000	0.000	0.000	0.000
364	A	371	ASP	-1	-0.832	-0.920	33.243	-0.052	-0.052	0.000	0.000	0.000	0.000
365	A	372	PRO	0	-0.023	-0.020	34.812	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	373	ALA	0	-0.015	0.006	34.612	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	374	LEU	0	-0.054	-0.016	36.708	0.001	0.001	0.000	0.000	0.000	0.000
368	A	375	THR	0	-0.027	-0.053	39.759	0.002	0.002	0.000	0.000	0.000	0.000
369	A	376	ALA	0	0.055	0.017	42.169	0.000	0.000	0.000	0.000	0.000	0.000
370	A	377	GLU	-1	-0.875	-0.945	43.440	-0.015	-0.015	0.000	0.000	0.000	0.000
371	A	378	GLU	-1	-0.834	-0.872	42.830	-0.038	-0.038	0.000	0.000	0.000	0.000
372	A	379	TRP	0	0.018	0.018	37.221	0.002	0.002	0.000	0.000	0.000	0.000
373	A	380	LEU	0	-0.006	-0.006	41.467	0.002	0.002	0.000	0.000	0.000	0.000
374	A	381	GLY	0	-0.021	-0.004	44.099	0.002	0.002	0.000	0.000	0.000	0.000
375	A	382	GLY	0	-0.030	-0.009	42.468	0.000	0.000	0.000	0.000	0.000	0.000
376	A	383	ARG	1	0.827	0.904	38.994	0.043	0.043	0.000	0.000	0.000	0.000
377	A	384	ASP	-1	-0.748	-0.866	35.356	-0.024	-0.024	0.000	0.000	0.000	0.000
378	A	385	ALA	0	-0.031	-0.031	34.595	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	386	GLY	0	0.043	0.033	30.532	0.003	0.003	0.000	0.000	0.000	0.000
380	A	387	PRO	0	-0.012	-0.006	28.064	0.002	0.002	0.000	0.000	0.000	0.000
381	A	388	LEU	0	0.006	0.001	30.230	-0.010	-0.010	0.000	0.000	0.000	0.000
382	A	389	LEU	0	-0.038	-0.010	25.774	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	390	ILE	0	-0.032	-0.008	26.985	0.005	0.005	0.000	0.000	0.000	0.000
384	A	391	SER	0	-0.016	-0.013	25.301	-0.020	-0.020	0.000	0.000	0.000	0.000
385	A	392	LEU	0	0.029	0.005	21.143	0.014	0.014	0.000	0.000	0.000	0.000
386	A	393	LYS	1	0.836	0.926	24.236	0.247	0.247	0.000	0.000	0.000	0.000
387	A	394	ASP	-1	-0.811	-0.903	25.187	-0.135	-0.135	0.000	0.000	0.000	0.000
388	A	395	GLY	0	-0.031	-0.017	27.824	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	396	TYR	0	-0.016	-0.013	28.751	0.008	0.008	0.000	0.000	0.000	0.000
390	A	397	VAL	0	-0.013	-0.005	30.690	0.003	0.003	0.000	0.000	0.000	0.000
391	A	398	PRO	0	-0.016	0.004	31.042	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	399	PRO	0	0.018	-0.002	32.884	0.005	0.005	0.000	0.000	0.000	0.000
393	A	400	LYS	1	0.935	0.965	35.616	0.052	0.052	0.000	0.000	0.000	0.000
394	A	401	SER	0	0.028	0.031	37.647	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	402	ARG	1	0.841	0.920	38.817	0.046	0.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)