FMO DATABASE

FMODB ID: GQ9G1

Calculation Name: 2A1S-A-Xray307

Preferred Name: Poly(A)-specific ribonuclease PARN

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2A1S

Chain ID: A

ChEMBL ID: CHEMBL3616362

UniProt ID: O95453

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	400
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-6534475.020158
FMO2-HF: Nuclear repulsion	6372120.102447
FMO2-HF: Total energy	-162354.917711
FMO2-MP2: Total energy	-162827.581224

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:1:MET )

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

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.
-143.179	-136.401	20.307	-10.413	-16.67	-0.103

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.812 / q_NPA : 0.909

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	3	ILE	0	-0.035	-0.021	2.937	3.839	6.083	0.083	-0.689	-1.639	-0.001
4	A	4	ILE	0	0.061	0.027	5.236	3.191	3.253	-0.001	-0.004	-0.056	0.000
5	A	5	ARG	1	0.933	0.952	8.818	18.562	18.562	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.070	-0.032	10.744	0.911	0.911	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.003	-0.007	4.433	1.124	1.243	-0.001	-0.004	-0.113	0.000
8	A	8	PHE	0	0.019	0.035	6.152	-2.706	-2.706	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.849	0.911	7.477	16.408	16.408	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.031	-0.011	6.579	-0.578	-0.578	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.027	-0.005	2.414	-4.387	-3.868	2.881	-1.171	-2.229	-0.018
12	A	12	LEU	0	0.027	0.025	4.633	-1.560	-1.482	-0.001	-0.003	-0.074	0.000
13	A	13	HIS	0	0.009	0.005	6.137	-0.454	-0.454	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.924	0.966	2.119	38.601	38.951	1.816	-0.406	-1.760	0.001
15	A	15	VAL	0	-0.010	0.010	5.247	-0.149	-0.149	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.014	-0.015	7.207	1.702	1.702	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.035	-0.005	8.896	0.283	0.283	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.021	-0.013	7.818	1.158	1.158	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.019	-0.015	9.941	1.198	1.198	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.978	-0.993	12.450	-15.591	-15.591	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.875	-0.954	12.241	-21.073	-21.073	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.064	-0.007	12.874	0.628	0.628	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.855	-0.942	14.799	-15.823	-15.823	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.091	-0.059	15.402	1.174	1.174	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.001	-0.006	12.149	-1.901	-1.901	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.010	0.027	11.742	1.914	1.914	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.052	-0.042	10.919	-2.758	-2.758	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.813	-0.919	11.677	-20.354	-20.354	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.005	0.004	12.032	-2.131	-2.131	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.825	-0.899	13.086	-20.026	-20.026	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.041	-0.045	15.428	0.044	0.044	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.065	-0.049	18.763	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.028	-0.024	21.043	0.742	0.742	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.005	0.006	21.893	-0.299	-0.299	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.010	-0.014	24.846	0.219	0.219	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.951	-0.943	28.488	-10.020	-10.020	0.000	0.000	0.000	0.000
37	A	37	NME	0	0.013	-0.001	31.376	0.116	0.116	0.000	0.000	0.000	0.000
38	A	45	ACE	0	0.027	-0.002	37.694	0.004	0.004	0.000	0.000	0.000	0.000
39	A	46	GLY	0	-0.075	-0.044	37.888	-0.114	-0.114	0.000	0.000	0.000	0.000
40	A	47	PHE	0	-0.034	-0.012	39.110	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	48	ASP	-1	-0.795	-0.876	37.139	-8.339	-8.339	0.000	0.000	0.000	0.000
42	A	49	THR	0	0.027	0.003	38.466	-0.148	-0.148	0.000	0.000	0.000	0.000
43	A	50	PRO	0	0.015	-0.016	34.489	-0.142	-0.142	0.000	0.000	0.000	0.000
44	A	51	GLU	-1	-0.763	-0.875	34.497	-8.993	-8.993	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.849	-0.927	36.220	-7.893	-7.893	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.864	0.950	32.000	9.425	9.425	0.000	0.000	0.000	0.000
47	A	54	TYR	0	0.014	-0.007	29.499	-0.379	-0.379	0.000	0.000	0.000	0.000
48	A	55	GLN	0	-0.008	-0.018	32.070	-0.341	-0.341	0.000	0.000	0.000	0.000
49	A	56	LYS	1	0.835	0.901	34.067	8.321	8.321	0.000	0.000	0.000	0.000
50	A	57	LEU	0	0.018	-0.010	28.104	-0.065	-0.065	0.000	0.000	0.000	0.000
51	A	58	LYS	1	0.827	0.955	29.297	9.216	9.216	0.000	0.000	0.000	0.000
52	A	59	LYS	1	0.880	0.941	30.380	8.907	8.907	0.000	0.000	0.000	0.000
53	A	60	HIS	0	-0.008	0.002	31.278	0.223	0.223	0.000	0.000	0.000	0.000
54	A	61	SER	0	0.019	-0.011	25.985	-0.056	-0.056	0.000	0.000	0.000	0.000
55	A	62	MET	0	-0.061	-0.007	23.640	-0.595	-0.595	0.000	0.000	0.000	0.000
56	A	63	ASP	-1	-0.887	-0.924	25.670	-11.073	-11.073	0.000	0.000	0.000	0.000
57	A	64	PHE	0	-0.091	-0.017	23.122	-0.054	-0.054	0.000	0.000	0.000	0.000
58	A	65	LEU	0	0.005	-0.007	19.517	-0.167	-0.167	0.000	0.000	0.000	0.000
59	A	66	LEU	0	-0.046	0.005	14.115	-0.132	-0.132	0.000	0.000	0.000	0.000
60	A	67	PHE	0	0.043	-0.016	15.297	0.026	0.026	0.000	0.000	0.000	0.000
61	A	68	GLN	0	0.027	0.000	9.350	0.057	0.057	0.000	0.000	0.000	0.000
62	A	69	PHE	0	-0.006	0.004	9.929	1.266	1.266	0.000	0.000	0.000	0.000
63	A	70	GLY	0	0.059	0.026	7.602	-4.645	-4.645	0.000	0.000	0.000	0.000
64	A	71	LEU	0	-0.066	-0.024	6.836	3.516	3.516	0.000	0.000	0.000	0.000
65	A	72	CYS	0	0.018	0.015	6.273	-8.145	-8.145	0.000	0.000	0.000	0.000
66	A	73	THR	0	-0.077	-0.032	8.281	4.347	4.347	0.000	0.000	0.000	0.000
67	A	74	PHE	0	0.040	0.020	10.286	-1.258	-1.258	0.000	0.000	0.000	0.000
68	A	75	LYS	1	0.956	0.983	13.102	20.823	20.823	0.000	0.000	0.000	0.000
69	A	76	TYR	0	-0.029	-0.023	15.065	-0.201	-0.201	0.000	0.000	0.000	0.000
70	A	77	ASP	-1	-0.841	-0.917	17.845	-15.550	-15.550	0.000	0.000	0.000	0.000
71	A	78	TYR	0	-0.039	-0.056	19.563	0.402	0.402	0.000	0.000	0.000	0.000
72	A	79	THR	0	-0.052	-0.006	22.641	0.741	0.741	0.000	0.000	0.000	0.000
73	A	80	ASP	-1	-0.926	-0.959	20.098	-14.386	-14.386	0.000	0.000	0.000	0.000
74	A	81	SER	0	-0.080	-0.037	22.222	0.067	0.067	0.000	0.000	0.000	0.000
75	A	82	LYS	1	0.899	0.957	16.849	16.858	16.858	0.000	0.000	0.000	0.000
76	A	83	TYR	0	0.003	-0.004	15.028	0.038	0.038	0.000	0.000	0.000	0.000
77	A	84	ILE	0	0.008	0.016	11.431	-0.575	-0.575	0.000	0.000	0.000	0.000
78	A	85	THR	0	-0.021	-0.016	9.195	-0.787	-0.787	0.000	0.000	0.000	0.000
79	A	86	LYS	1	0.918	0.975	5.462	28.113	28.113	0.000	0.000	0.000	0.000
80	A	87	SER	0	0.058	0.026	4.150	1.644	2.013	-0.001	-0.182	-0.186	-0.001
81	A	88	PHE	0	-0.085	-0.058	1.980	-48.850	-49.115	12.421	-6.423	-5.732	-0.066
82	A	89	ASN	0	0.106	0.073	3.289	14.712	15.002	0.025	0.127	-0.443	-0.001
83	A	90	PHE	0	-0.030	-0.028	5.695	-4.092	-4.092	0.000	0.000	0.000	0.000
84	A	91	TYR	0	-0.025	-0.035	7.261	4.320	4.320	0.000	0.000	0.000	0.000
85	A	92	VAL	0	-0.059	-0.019	11.092	0.310	0.310	0.000	0.000	0.000	0.000
86	A	93	PHE	0	0.003	-0.001	14.148	0.984	0.984	0.000	0.000	0.000	0.000
87	A	94	PRO	0	0.008	0.029	17.644	-0.337	-0.337	0.000	0.000	0.000	0.000
88	A	95	LYS	1	0.955	0.938	18.919	15.158	15.158	0.000	0.000	0.000	0.000
89	A	96	PRO	0	-0.063	-0.022	20.345	0.370	0.370	0.000	0.000	0.000	0.000
90	A	97	PHE	0	0.088	0.037	22.639	0.284	0.284	0.000	0.000	0.000	0.000
91	A	98	ASN	0	0.040	0.005	25.420	0.313	0.313	0.000	0.000	0.000	0.000
92	A	99	ARG	1	0.965	0.976	28.762	8.734	8.734	0.000	0.000	0.000	0.000
93	A	100	SER	0	-0.036	-0.006	31.815	0.127	0.127	0.000	0.000	0.000	0.000
94	A	101	SER	0	0.040	0.047	26.148	0.149	0.149	0.000	0.000	0.000	0.000
95	A	102	PRO	0	-0.014	0.011	27.186	0.327	0.327	0.000	0.000	0.000	0.000
96	A	103	ASP	-1	-0.951	-0.971	27.384	-11.503	-11.503	0.000	0.000	0.000	0.000
97	A	104	VAL	0	-0.007	-0.026	24.238	0.326	0.326	0.000	0.000	0.000	0.000
98	A	105	LYS	1	0.910	0.970	27.054	10.137	10.137	0.000	0.000	0.000	0.000
99	A	106	PHE	0	0.016	0.010	23.039	-0.118	-0.118	0.000	0.000	0.000	0.000
100	A	107	VAL	0	0.006	0.011	26.329	0.268	0.268	0.000	0.000	0.000	0.000
101	A	108	CYS	0	0.001	0.017	24.295	-0.892	-0.892	0.000	0.000	0.000	0.000
102	A	109	GLN	0	0.043	0.022	24.759	0.338	0.338	0.000	0.000	0.000	0.000
103	A	110	SER	0	0.010	-0.013	25.044	-0.488	-0.488	0.000	0.000	0.000	0.000
104	A	111	SER	0	-0.006	0.001	25.865	-0.278	-0.278	0.000	0.000	0.000	0.000
105	A	112	SER	0	0.034	0.015	21.735	-0.037	-0.037	0.000	0.000	0.000	0.000
106	A	113	ILE	0	0.027	0.006	21.016	-0.723	-0.723	0.000	0.000	0.000	0.000
107	A	114	ASP	-1	-0.949	-0.972	21.388	-13.117	-13.117	0.000	0.000	0.000	0.000
108	A	115	PHE	0	0.018	0.013	18.291	-0.177	-0.177	0.000	0.000	0.000	0.000
109	A	116	LEU	0	0.026	0.015	15.661	-0.411	-0.411	0.000	0.000	0.000	0.000
110	A	117	ALA	0	-0.006	-0.011	17.136	-1.043	-1.043	0.000	0.000	0.000	0.000
111	A	118	SER	0	-0.119	-0.049	19.054	-0.204	-0.204	0.000	0.000	0.000	0.000
112	A	119	GLN	0	0.013	-0.005	15.537	-0.510	-0.510	0.000	0.000	0.000	0.000
113	A	120	GLY	0	-0.004	0.018	14.457	-1.274	-1.274	0.000	0.000	0.000	0.000
114	A	121	PHE	0	0.003	0.012	12.963	-1.588	-1.588	0.000	0.000	0.000	0.000
115	A	122	ASP	-1	-0.828	-0.921	12.213	-20.311	-20.311	0.000	0.000	0.000	0.000
116	A	123	PHE	0	0.038	0.002	13.881	-0.925	-0.925	0.000	0.000	0.000	0.000
117	A	124	ASN	0	-0.064	-0.033	15.795	1.227	1.227	0.000	0.000	0.000	0.000
118	A	125	LYS	1	0.882	0.945	7.518	34.256	34.256	0.000	0.000	0.000	0.000
119	A	126	VAL	0	0.009	0.023	13.016	-0.478	-0.478	0.000	0.000	0.000	0.000
120	A	127	PHE	0	-0.006	-0.012	15.149	0.425	0.425	0.000	0.000	0.000	0.000
121	A	128	ARG	1	0.931	0.967	16.787	17.105	17.105	0.000	0.000	0.000	0.000
122	A	129	ASN	0	-0.089	-0.064	12.206	-0.944	-0.944	0.000	0.000	0.000	0.000
123	A	130	GLY	0	0.130	0.096	12.499	-1.775	-1.775	0.000	0.000	0.000	0.000
124	A	131	ILE	0	-0.115	-0.075	8.929	1.329	1.329	0.000	0.000	0.000	0.000
125	A	132	PRO	0	0.009	0.009	13.346	0.276	0.276	0.000	0.000	0.000	0.000
126	A	133	TYR	0	-0.022	-0.028	16.075	-0.930	-0.930	0.000	0.000	0.000	0.000
127	A	134	LEU	0	0.009	0.028	18.462	0.637	0.637	0.000	0.000	0.000	0.000
128	A	135	ASN	0	0.014	0.032	21.198	-0.125	-0.125	0.000	0.000	0.000	0.000
129	A	136	GLN	0	0.050	0.008	23.175	0.023	0.023	0.000	0.000	0.000	0.000
130	A	137	GLU	-1	-0.947	-0.976	25.449	-9.871	-9.871	0.000	0.000	0.000	0.000
131	A	138	GLU	-1	-0.842	-0.943	25.448	-12.060	-12.060	0.000	0.000	0.000	0.000
132	A	139	GLU	-1	-0.928	-0.967	21.823	-13.730	-13.730	0.000	0.000	0.000	0.000
133	A	140	ARG	1	0.907	0.934	25.443	9.867	9.867	0.000	0.000	0.000	0.000
134	A	141	GLN	0	-0.025	0.007	28.537	0.302	0.302	0.000	0.000	0.000	0.000
135	A	142	LEU	0	-0.045	-0.015	24.833	0.257	0.257	0.000	0.000	0.000	0.000
136	A	143	ARG	1	0.820	0.928	22.527	12.288	12.288	0.000	0.000	0.000	0.000
137	A	144	GLU	-1	-0.946	-0.974	28.789	-9.051	-9.051	0.000	0.000	0.000	0.000
138	A	145	NME	0	-0.044	-0.007	32.530	-0.044	-0.044	0.000	0.000	0.000	0.000
139	A	169	ACE	0	0.027	0.004	55.543	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	170	PRO	0	-0.012	-0.011	56.137	0.061	0.061	0.000	0.000	0.000	0.000
141	A	171	VAL	0	0.021	0.017	58.107	-0.082	-0.082	0.000	0.000	0.000	0.000
142	A	172	THR	0	-0.016	-0.007	60.464	0.075	0.075	0.000	0.000	0.000	0.000
143	A	173	ILE	0	0.002	0.011	58.239	-0.035	-0.035	0.000	0.000	0.000	0.000
144	A	174	PRO	0	-0.002	0.005	61.206	0.083	0.083	0.000	0.000	0.000	0.000
145	A	175	GLU	-1	-0.828	-0.947	63.804	-4.669	-4.669	0.000	0.000	0.000	0.000
146	A	176	ASP	-1	-0.914	-0.937	63.002	-4.993	-4.993	0.000	0.000	0.000	0.000
147	A	177	GLN	0	-0.010	-0.024	59.028	-0.158	-0.158	0.000	0.000	0.000	0.000
148	A	178	LYS	1	0.869	0.955	60.387	4.752	4.752	0.000	0.000	0.000	0.000
149	A	179	LYS	1	0.997	0.979	61.474	4.684	4.684	0.000	0.000	0.000	0.000
150	A	180	PHE	0	0.027	0.029	53.362	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	181	ILE	0	0.007	-0.015	55.733	-0.100	-0.100	0.000	0.000	0.000	0.000
152	A	182	ASP	-1	-0.901	-0.952	56.785	-5.142	-5.142	0.000	0.000	0.000	0.000
153	A	183	GLN	0	0.052	0.020	57.044	-0.101	-0.101	0.000	0.000	0.000	0.000
154	A	184	VAL	0	-0.099	-0.042	51.937	-0.103	-0.103	0.000	0.000	0.000	0.000
155	A	185	VAL	0	-0.026	-0.031	53.189	-0.092	-0.092	0.000	0.000	0.000	0.000
156	A	186	GLU	-1	-0.901	-0.942	54.732	-5.254	-5.254	0.000	0.000	0.000	0.000
157	A	187	LYS	1	0.935	0.969	51.081	5.745	5.745	0.000	0.000	0.000	0.000
158	A	188	ILE	0	-0.037	-0.017	48.737	-0.112	-0.112	0.000	0.000	0.000	0.000
159	A	189	GLU	-1	-0.850	-0.927	50.558	-5.652	-5.652	0.000	0.000	0.000	0.000
160	A	190	ASP	-1	-0.960	-0.972	52.992	-5.528	-5.528	0.000	0.000	0.000	0.000
161	A	191	LEU	0	-0.057	-0.034	45.130	-0.072	-0.072	0.000	0.000	0.000	0.000
162	A	192	LEU	0	-0.060	-0.017	48.077	-0.110	-0.110	0.000	0.000	0.000	0.000
163	A	193	GLN	0	-0.041	-0.030	48.744	-0.108	-0.108	0.000	0.000	0.000	0.000
164	A	194	SER	0	0.005	0.009	49.100	0.122	0.122	0.000	0.000	0.000	0.000
165	A	195	GLU	-1	-0.959	-0.968	46.189	-6.463	-6.463	0.000	0.000	0.000	0.000
166	A	196	GLU	-1	-0.967	-0.980	41.602	-7.149	-7.149	0.000	0.000	0.000	0.000
167	A	197	ASN	0	0.009	0.005	41.894	-0.051	-0.051	0.000	0.000	0.000	0.000
168	A	198	LYS	1	0.916	0.961	37.733	7.402	7.402	0.000	0.000	0.000	0.000
169	A	199	ASN	0	-0.022	-0.025	39.858	-0.259	-0.259	0.000	0.000	0.000	0.000
170	A	200	LEU	0	0.029	0.017	41.879	0.134	0.134	0.000	0.000	0.000	0.000
171	A	201	ASP	-1	-0.843	-0.925	41.648	-7.386	-7.386	0.000	0.000	0.000	0.000
172	A	202	LEU	0	-0.071	-0.033	44.809	0.135	0.135	0.000	0.000	0.000	0.000
173	A	203	GLU	-1	-0.913	-0.959	46.982	-6.081	-6.081	0.000	0.000	0.000	0.000
174	A	204	PRO	0	-0.005	0.005	46.680	0.043	0.043	0.000	0.000	0.000	0.000
175	A	205	CYS	0	-0.025	0.001	48.723	0.141	0.141	0.000	0.000	0.000	0.000
176	A	206	THR	0	0.023	0.017	50.472	-0.114	-0.114	0.000	0.000	0.000	0.000
177	A	207	GLY	0	0.041	0.000	50.700	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	208	PHE	0	0.003	-0.008	51.689	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	209	GLN	0	0.026	0.016	53.741	-0.070	-0.070	0.000	0.000	0.000	0.000
180	A	210	ARG	1	1.026	1.006	44.602	6.688	6.688	0.000	0.000	0.000	0.000
181	A	211	LYS	1	0.851	0.944	50.251	5.540	5.540	0.000	0.000	0.000	0.000
182	A	212	LEU	0	-0.011	-0.021	52.114	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	213	ILE	0	0.047	0.032	49.946	0.042	0.042	0.000	0.000	0.000	0.000
184	A	214	TYR	0	0.023	0.046	43.498	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	215	GLN	0	-0.059	-0.039	50.094	-0.040	-0.040	0.000	0.000	0.000	0.000
186	A	216	THR	0	0.022	0.016	53.192	0.110	0.110	0.000	0.000	0.000	0.000
187	A	217	LEU	0	-0.028	-0.021	48.551	0.065	0.065	0.000	0.000	0.000	0.000
188	A	218	SER	0	-0.040	0.001	50.868	-0.062	-0.062	0.000	0.000	0.000	0.000
189	A	219	TRP	0	-0.004	-0.013	51.939	0.051	0.051	0.000	0.000	0.000	0.000
190	A	220	LYS	1	0.850	0.939	54.000	5.457	5.457	0.000	0.000	0.000	0.000
191	A	221	TYR	0	-0.009	-0.022	49.916	0.040	0.040	0.000	0.000	0.000	0.000
192	A	222	PRO	0	0.021	0.025	49.104	-0.131	-0.131	0.000	0.000	0.000	0.000
193	A	223	LYS	1	0.964	0.978	46.607	5.913	5.913	0.000	0.000	0.000	0.000
194	A	224	GLY	0	-0.024	-0.024	45.470	0.106	0.106	0.000	0.000	0.000	0.000
195	A	225	ILE	0	0.022	0.020	44.313	-0.092	-0.092	0.000	0.000	0.000	0.000
196	A	226	HIS	0	0.033	0.014	38.001	0.055	0.055	0.000	0.000	0.000	0.000
197	A	227	VAL	0	-0.029	-0.004	42.308	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	228	GLU	-1	-0.927	-0.985	37.274	-8.217	-8.217	0.000	0.000	0.000	0.000
199	A	229	THR	0	-0.085	-0.079	41.621	0.168	0.168	0.000	0.000	0.000	0.000
200	A	230	LEU	0	0.038	0.046	35.160	-0.132	-0.132	0.000	0.000	0.000	0.000
201	A	231	GLU	-1	-0.982	-1.008	37.825	-7.648	-7.648	0.000	0.000	0.000	0.000
202	A	232	THR	0	0.014	0.029	37.618	-0.273	-0.273	0.000	0.000	0.000	0.000
203	A	233	GLU	-1	-0.888	-0.955	35.528	-8.442	-8.442	0.000	0.000	0.000	0.000
204	A	234	LYS	1	0.877	0.924	36.917	7.888	7.888	0.000	0.000	0.000	0.000
205	A	235	LYS	1	0.957	0.965	38.702	7.827	7.827	0.000	0.000	0.000	0.000
206	A	236	GLU	-1	-0.954	-0.952	40.361	-6.748	-6.748	0.000	0.000	0.000	0.000
207	A	237	ARG	1	0.936	0.949	42.480	6.990	6.990	0.000	0.000	0.000	0.000
208	A	238	TYR	0	0.053	0.039	42.079	0.192	0.192	0.000	0.000	0.000	0.000
209	A	239	ILE	0	-0.071	-0.040	43.328	-0.061	-0.061	0.000	0.000	0.000	0.000
210	A	240	VAL	0	0.045	0.026	40.036	0.042	0.042	0.000	0.000	0.000	0.000
211	A	241	ILE	0	-0.023	-0.011	43.095	0.005	0.005	0.000	0.000	0.000	0.000
212	A	242	SER	0	-0.068	-0.045	39.754	-0.130	-0.130	0.000	0.000	0.000	0.000
213	A	243	LYS	1	0.908	0.951	37.066	7.692	7.692	0.000	0.000	0.000	0.000
214	A	244	VAL	0	0.035	0.041	39.279	0.130	0.130	0.000	0.000	0.000	0.000
215	A	245	ASP	-1	-0.926	-0.968	40.477	-7.184	-7.184	0.000	0.000	0.000	0.000
216	A	246	GLU	-1	-0.987	-1.023	39.898	-7.456	-7.456	0.000	0.000	0.000	0.000
217	A	247	GLU	-1	-0.837	-0.911	38.381	-7.362	-7.362	0.000	0.000	0.000	0.000
218	A	248	GLU	-1	-0.910	-0.980	34.815	-8.647	-8.647	0.000	0.000	0.000	0.000
219	A	249	ARG	1	0.860	0.945	35.302	6.997	6.997	0.000	0.000	0.000	0.000
220	A	250	LYS	1	0.953	0.959	34.538	7.817	7.817	0.000	0.000	0.000	0.000
221	A	251	ARG	1	0.979	1.023	28.376	9.293	9.293	0.000	0.000	0.000	0.000
222	A	252	ARG	1	0.967	0.984	30.533	8.162	8.162	0.000	0.000	0.000	0.000
223	A	253	GLU	-1	-0.940	-0.969	30.393	-8.745	-8.745	0.000	0.000	0.000	0.000
224	A	254	GLN	0	-0.004	-0.002	28.078	-0.364	-0.364	0.000	0.000	0.000	0.000
225	A	255	GLN	0	-0.001	-0.017	25.882	-0.055	-0.055	0.000	0.000	0.000	0.000
226	A	256	LYS	1	0.936	0.986	26.017	8.932	8.932	0.000	0.000	0.000	0.000
227	A	257	HIS	0	0.035	0.010	27.376	-0.140	-0.140	0.000	0.000	0.000	0.000
228	A	258	ALA	0	-0.012	-0.005	23.558	-0.233	-0.233	0.000	0.000	0.000	0.000
229	A	259	LYS	1	0.945	0.965	21.970	11.662	11.662	0.000	0.000	0.000	0.000
230	A	260	GLU	-1	-0.926	-0.948	23.458	-10.467	-10.467	0.000	0.000	0.000	0.000
231	A	261	GLN	0	0.071	0.010	23.429	0.049	0.049	0.000	0.000	0.000	0.000
232	A	262	GLU	-1	-0.961	-0.948	17.535	-15.478	-15.478	0.000	0.000	0.000	0.000
233	A	263	GLU	-1	-0.953	-0.981	19.235	-12.555	-12.555	0.000	0.000	0.000	0.000
234	A	264	LEU	0	0.018	0.018	20.667	-0.509	-0.509	0.000	0.000	0.000	0.000
235	A	265	ASN	0	0.004	-0.022	18.614	-0.179	-0.179	0.000	0.000	0.000	0.000
236	A	266	ASP	-1	-0.889	-0.957	16.003	-18.206	-18.206	0.000	0.000	0.000	0.000
237	A	267	ALA	0	-0.049	-0.025	16.931	-0.841	-0.841	0.000	0.000	0.000	0.000
238	A	268	VAL	0	0.029	0.049	17.769	-0.454	-0.454	0.000	0.000	0.000	0.000
239	A	269	GLY	0	-0.012	-0.004	14.975	-0.617	-0.617	0.000	0.000	0.000	0.000
240	A	270	PHE	0	-0.010	-0.031	9.785	-0.602	-0.602	0.000	0.000	0.000	0.000
241	A	271	SER	0	0.045	-0.003	13.896	-0.929	-0.929	0.000	0.000	0.000	0.000
242	A	272	ARG	1	0.956	0.995	13.871	18.736	18.736	0.000	0.000	0.000	0.000
243	A	273	VAL	0	-0.053	-0.021	9.901	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	274	ILE	0	0.025	0.015	13.046	0.056	0.056	0.000	0.000	0.000	0.000
245	A	275	HIS	0	0.001	0.001	15.503	0.542	0.542	0.000	0.000	0.000	0.000
246	A	276	ALA	0	-0.045	-0.018	13.975	0.609	0.609	0.000	0.000	0.000	0.000
247	A	277	ILE	0	-0.003	0.008	11.608	0.186	0.186	0.000	0.000	0.000	0.000
248	A	278	ALA	0	0.036	0.063	15.658	0.633	0.633	0.000	0.000	0.000	0.000
249	A	279	ASN	0	-0.069	-0.035	19.221	1.215	1.215	0.000	0.000	0.000	0.000
250	A	280	SER	0	-0.023	-0.062	17.566	-0.483	-0.483	0.000	0.000	0.000	0.000
251	A	281	GLY	0	-0.012	0.009	19.595	0.440	0.440	0.000	0.000	0.000	0.000
252	A	282	LYS	1	0.783	0.895	16.569	18.558	18.558	0.000	0.000	0.000	0.000
253	A	283	LEU	0	-0.026	0.001	19.216	0.009	0.009	0.000	0.000	0.000	0.000
254	A	284	VAL	0	0.014	0.022	15.735	-1.172	-1.172	0.000	0.000	0.000	0.000
255	A	285	ILE	0	-0.046	-0.036	16.008	1.093	1.093	0.000	0.000	0.000	0.000
256	A	286	GLY	0	0.100	0.027	15.741	-1.364	-1.364	0.000	0.000	0.000	0.000
257	A	287	HIS	0	-0.009	-0.016	17.602	1.186	1.186	0.000	0.000	0.000	0.000
258	A	288	ASN	0	-0.043	-0.014	19.403	0.162	0.162	0.000	0.000	0.000	0.000
259	A	289	MET	0	0.029	0.046	18.392	0.041	0.041	0.000	0.000	0.000	0.000
260	A	290	LEU	0	-0.030	0.011	20.712	-0.104	-0.104	0.000	0.000	0.000	0.000
261	A	291	LEU	0	0.057	-0.006	22.101	0.080	0.080	0.000	0.000	0.000	0.000
262	A	292	ASP	-1	-0.788	-0.893	17.023	-18.229	-18.229	0.000	0.000	0.000	0.000
263	A	293	VAL	0	-0.046	-0.017	18.934	-0.427	-0.427	0.000	0.000	0.000	0.000
264	A	294	MET	0	-0.015	-0.011	20.819	0.074	0.074	0.000	0.000	0.000	0.000
265	A	295	HIS	1	0.903	0.931	19.645	14.851	14.851	0.000	0.000	0.000	0.000
266	A	296	THR	0	-0.009	-0.010	16.628	-0.576	-0.576	0.000	0.000	0.000	0.000
267	A	297	VAL	0	0.000	0.000	18.940	0.020	0.020	0.000	0.000	0.000	0.000
268	A	298	HIS	0	0.050	0.022	22.001	0.448	0.448	0.000	0.000	0.000	0.000
269	A	299	GLN	0	0.003	0.010	18.201	0.813	0.813	0.000	0.000	0.000	0.000
270	A	300	PHE	0	-0.010	-0.011	15.621	-0.144	-0.144	0.000	0.000	0.000	0.000
271	A	301	TYR	0	-0.033	-0.018	19.650	-0.100	-0.100	0.000	0.000	0.000	0.000
272	A	302	CYS	0	0.025	-0.004	22.698	0.506	0.506	0.000	0.000	0.000	0.000
273	A	303	PRO	0	0.002	0.019	26.047	-0.124	-0.124	0.000	0.000	0.000	0.000
274	A	304	LEU	0	-0.032	-0.015	25.544	0.346	0.346	0.000	0.000	0.000	0.000
275	A	305	PRO	0	0.066	0.050	28.806	0.251	0.251	0.000	0.000	0.000	0.000
276	A	306	ALA	0	-0.015	-0.043	32.328	-0.102	-0.102	0.000	0.000	0.000	0.000
277	A	307	ASP	-1	-0.832	-0.892	35.483	-8.284	-8.284	0.000	0.000	0.000	0.000
278	A	308	LEU	0	-0.032	-0.040	31.882	-0.324	-0.324	0.000	0.000	0.000	0.000
279	A	309	SER	0	-0.021	-0.029	32.711	-0.234	-0.234	0.000	0.000	0.000	0.000
280	A	310	GLU	-1	-0.888	-0.943	33.210	-9.132	-9.132	0.000	0.000	0.000	0.000
281	A	311	PHE	0	-0.010	-0.002	25.330	-0.291	-0.291	0.000	0.000	0.000	0.000
282	A	312	LYS	1	0.901	0.944	28.493	9.134	9.134	0.000	0.000	0.000	0.000
283	A	313	GLU	-1	-0.893	-0.939	29.181	-10.079	-10.079	0.000	0.000	0.000	0.000
284	A	314	MET	0	-0.043	-0.016	26.535	-0.282	-0.282	0.000	0.000	0.000	0.000
285	A	315	THR	0	-0.033	-0.029	23.875	-0.665	-0.665	0.000	0.000	0.000	0.000
286	A	316	THR	0	0.043	0.034	24.060	-0.582	-0.582	0.000	0.000	0.000	0.000
287	A	317	CYS	0	-0.069	-0.021	24.865	-0.116	-0.116	0.000	0.000	0.000	0.000
288	A	318	VAL	0	-0.034	-0.020	19.383	-0.404	-0.404	0.000	0.000	0.000	0.000
289	A	319	PHE	0	-0.033	-0.030	16.656	-1.016	-1.016	0.000	0.000	0.000	0.000
290	A	320	PRO	0	0.040	0.038	21.342	0.422	0.422	0.000	0.000	0.000	0.000
291	A	321	ARG	1	0.883	0.947	22.040	13.453	13.453	0.000	0.000	0.000	0.000
292	A	322	LEU	0	0.039	0.045	20.907	-0.860	-0.860	0.000	0.000	0.000	0.000
293	A	323	LEU	0	0.015	-0.009	20.747	0.820	0.820	0.000	0.000	0.000	0.000
294	A	324	ASP	-1	-0.707	-0.863	20.478	-14.658	-14.658	0.000	0.000	0.000	0.000
295	A	325	THR	0	-0.006	-0.030	18.920	0.800	0.800	0.000	0.000	0.000	0.000
296	A	326	LYS	1	0.929	0.972	21.930	12.697	12.697	0.000	0.000	0.000	0.000
297	A	327	LEU	0	-0.006	0.006	24.121	0.682	0.682	0.000	0.000	0.000	0.000
298	A	328	MET	0	-0.041	0.000	24.391	0.304	0.304	0.000	0.000	0.000	0.000
299	A	329	ALA	0	0.047	0.014	25.168	0.418	0.418	0.000	0.000	0.000	0.000
300	A	330	SER	0	-0.124	-0.079	27.092	0.431	0.431	0.000	0.000	0.000	0.000
301	A	331	THR	0	-0.053	-0.022	29.924	0.551	0.551	0.000	0.000	0.000	0.000
302	A	332	GLN	0	0.006	0.016	31.212	-0.272	-0.272	0.000	0.000	0.000	0.000
303	A	333	PRO	0	0.003	-0.008	30.936	-0.100	-0.100	0.000	0.000	0.000	0.000
304	A	334	PHE	0	0.026	0.003	27.434	0.049	0.049	0.000	0.000	0.000	0.000
305	A	335	LYS	1	0.940	0.971	30.903	9.478	9.478	0.000	0.000	0.000	0.000
306	A	336	ASP	-1	-0.979	-0.995	32.874	-8.290	-8.290	0.000	0.000	0.000	0.000
307	A	337	ILE	0	-0.005	0.019	31.358	0.093	0.093	0.000	0.000	0.000	0.000
308	A	338	ILE	0	-0.018	-0.004	26.787	-0.115	-0.115	0.000	0.000	0.000	0.000
309	A	339	ASN	0	0.002	-0.005	30.663	0.205	0.205	0.000	0.000	0.000	0.000
310	A	340	ASN	0	-0.014	-0.022	27.094	-0.236	-0.236	0.000	0.000	0.000	0.000
311	A	341	THR	0	0.036	0.039	25.973	-0.278	-0.278	0.000	0.000	0.000	0.000
312	A	342	SER	0	-0.013	-0.011	23.593	-0.607	-0.607	0.000	0.000	0.000	0.000
313	A	343	LEU	0	0.103	0.045	15.809	0.514	0.514	0.000	0.000	0.000	0.000
314	A	344	ALA	0	0.087	0.055	20.086	-0.253	-0.253	0.000	0.000	0.000	0.000
315	A	345	GLU	-1	-0.947	-1.004	21.066	-12.322	-12.322	0.000	0.000	0.000	0.000
316	A	346	LEU	0	-0.050	-0.014	21.532	0.432	0.432	0.000	0.000	0.000	0.000
317	A	347	GLU	-1	-0.823	-0.930	17.867	-16.839	-16.839	0.000	0.000	0.000	0.000
318	A	348	LYS	1	0.874	0.960	20.641	12.287	12.287	0.000	0.000	0.000	0.000
319	A	349	ARG	1	0.861	0.925	23.447	10.778	10.778	0.000	0.000	0.000	0.000
320	A	350	LEU	0	-0.076	-0.042	21.711	0.339	0.339	0.000	0.000	0.000	0.000
321	A	351	LYS	1	0.884	0.949	19.656	15.003	15.003	0.000	0.000	0.000	0.000
322	A	352	GLU	-1	-0.928	-0.959	24.147	-10.670	-10.670	0.000	0.000	0.000	0.000
323	A	353	THR	0	0.046	0.043	27.938	-0.059	-0.059	0.000	0.000	0.000	0.000
324	A	354	PRO	0	-0.025	-0.004	30.662	0.085	0.085	0.000	0.000	0.000	0.000
325	A	355	PHE	0	-0.036	-0.031	25.572	0.011	0.011	0.000	0.000	0.000	0.000
326	A	356	ASN	0	-0.020	-0.014	25.502	0.366	0.366	0.000	0.000	0.000	0.000
327	A	357	PRO	0	0.035	0.030	20.896	-0.304	-0.304	0.000	0.000	0.000	0.000
328	A	358	PRO	0	-0.036	-0.008	17.712	0.382	0.382	0.000	0.000	0.000	0.000
329	A	359	LYS	1	0.923	0.957	18.683	13.232	13.232	0.000	0.000	0.000	0.000
330	A	360	VAL	0	-0.001	0.003	13.142	0.086	0.086	0.000	0.000	0.000	0.000
331	A	361	GLU	-1	-0.860	-0.942	13.196	-18.360	-18.360	0.000	0.000	0.000	0.000
332	A	362	SER	0	-0.033	-0.005	7.016	-0.774	-0.774	0.000	0.000	0.000	0.000
333	A	363	ALA	0	-0.015	-0.012	8.296	2.423	2.423	0.000	0.000	0.000	0.000
334	A	364	GLU	-1	-0.895	-0.958	8.086	-24.803	-24.803	0.000	0.000	0.000	0.000
335	A	365	GLY	0	-0.008	-0.004	7.416	-0.715	-0.715	0.000	0.000	0.000	0.000
336	A	366	PHE	0	-0.091	-0.050	3.236	-7.181	-5.294	1.221	-0.783	-2.324	-0.009
337	A	367	PRO	0	-0.008	-0.011	2.219	1.411	2.493	1.865	-0.872	-2.075	-0.008
338	A	368	SER	0	0.000	0.005	5.198	-0.993	-0.950	-0.001	-0.003	-0.039	0.000
339	A	369	TYR	0	-0.011	-0.004	6.350	-3.414	-3.414	0.000	0.000	0.000	0.000
340	A	370	ASP	-1	-0.800	-0.899	10.406	-22.745	-22.745	0.000	0.000	0.000	0.000
341	A	371	THR	0	-0.059	-0.032	12.782	1.215	1.215	0.000	0.000	0.000	0.000
342	A	372	ALA	0	-0.068	-0.035	11.175	0.533	0.533	0.000	0.000	0.000	0.000
343	A	373	SER	0	-0.074	-0.037	12.334	0.107	0.107	0.000	0.000	0.000	0.000
344	A	374	GLU	-1	-0.902	-0.948	14.362	-16.566	-16.566	0.000	0.000	0.000	0.000
345	A	375	GLN	0	-0.018	-0.001	10.298	0.682	0.682	0.000	0.000	0.000	0.000
346	A	376	LEU	0	-0.065	-0.021	13.346	0.728	0.728	0.000	0.000	0.000	0.000
347	A	377	HIS	0	-0.061	-0.048	12.516	-0.805	-0.805	0.000	0.000	0.000	0.000
348	A	378	GLU	-1	-0.868	-0.929	7.355	-40.495	-40.495	0.000	0.000	0.000	0.000
349	A	379	ALA	0	0.058	0.061	8.924	-1.126	-1.126	0.000	0.000	0.000	0.000
350	A	380	GLY	0	-0.023	-0.025	6.104	0.397	0.397	0.000	0.000	0.000	0.000
351	A	381	TYR	0	0.039	0.017	7.059	1.140	1.140	0.000	0.000	0.000	0.000
352	A	382	ASP	-1	-0.748	-0.858	9.378	-19.338	-19.338	0.000	0.000	0.000	0.000
353	A	383	ALA	0	-0.028	0.002	9.165	1.950	1.950	0.000	0.000	0.000	0.000
354	A	384	TYR	0	-0.074	-0.078	8.565	1.645	1.645	0.000	0.000	0.000	0.000
355	A	385	ILE	0	0.045	0.016	10.533	1.951	1.951	0.000	0.000	0.000	0.000
356	A	386	THR	0	-0.040	-0.041	13.830	2.264	2.264	0.000	0.000	0.000	0.000
357	A	387	GLY	0	-0.026	-0.028	13.639	1.368	1.368	0.000	0.000	0.000	0.000
358	A	388	LEU	0	0.005	0.000	13.902	1.589	1.589	0.000	0.000	0.000	0.000
359	A	389	CYS	0	-0.030	-0.005	16.565	1.546	1.546	0.000	0.000	0.000	0.000
360	A	390	PHE	0	0.035	0.010	18.171	1.141	1.141	0.000	0.000	0.000	0.000
361	A	391	ILE	0	-0.024	0.003	16.346	1.013	1.013	0.000	0.000	0.000	0.000
362	A	392	SER	0	0.004	0.004	20.265	0.882	0.882	0.000	0.000	0.000	0.000
363	A	393	MET	0	-0.037	-0.010	22.516	0.928	0.928	0.000	0.000	0.000	0.000
364	A	394	ALA	0	0.022	-0.002	23.117	0.667	0.667	0.000	0.000	0.000	0.000
365	A	395	ASN	0	0.021	-0.011	22.326	0.675	0.675	0.000	0.000	0.000	0.000
366	A	396	TYR	0	0.068	0.052	25.904	0.543	0.543	0.000	0.000	0.000	0.000
367	A	397	LEU	0	-0.005	0.045	27.416	0.551	0.551	0.000	0.000	0.000	0.000
368	A	398	GLY	0	-0.021	-0.018	29.171	0.391	0.391	0.000	0.000	0.000	0.000
369	A	399	SER	0	-0.084	-0.094	30.821	0.382	0.382	0.000	0.000	0.000	0.000
370	A	400	PHE	0	0.000	0.004	32.492	0.339	0.339	0.000	0.000	0.000	0.000
371	A	401	LEU	0	-0.106	-0.034	32.553	0.222	0.222	0.000	0.000	0.000	0.000
372	A	402	SER	0	0.013	0.028	36.182	0.091	0.091	0.000	0.000	0.000	0.000
373	A	403	PRO	0	-0.020	-0.039	36.528	0.164	0.164	0.000	0.000	0.000	0.000
374	A	404	PRO	0	0.010	0.024	34.107	-0.126	-0.126	0.000	0.000	0.000	0.000
375	A	405	LYS	1	0.875	0.942	29.314	10.110	10.110	0.000	0.000	0.000	0.000
376	A	406	ILE	0	0.038	0.011	26.986	-0.067	-0.067	0.000	0.000	0.000	0.000
377	A	407	HIS	0	-0.009	0.009	21.517	0.195	0.195	0.000	0.000	0.000	0.000
378	A	408	VAL	0	-0.038	-0.021	25.078	0.514	0.514	0.000	0.000	0.000	0.000
379	A	409	SER	0	-0.006	0.001	23.270	-0.643	-0.643	0.000	0.000	0.000	0.000
380	A	410	ALA	0	0.114	0.042	20.236	0.377	0.377	0.000	0.000	0.000	0.000
381	A	411	ARG	1	0.957	0.972	22.028	13.616	13.616	0.000	0.000	0.000	0.000
382	A	412	SER	0	-0.052	-0.007	25.230	0.711	0.711	0.000	0.000	0.000	0.000
383	A	413	LYS	1	1.065	1.017	27.854	9.074	9.074	0.000	0.000	0.000	0.000
384	A	414	LEU	0	-0.054	-0.042	29.348	0.139	0.139	0.000	0.000	0.000	0.000
385	A	415	ILE	0	0.009	0.008	23.891	0.062	0.062	0.000	0.000	0.000	0.000
386	A	416	GLU	-1	-0.902	-0.943	27.491	-10.494	-10.494	0.000	0.000	0.000	0.000
387	A	417	PRO	0	-0.033	-0.021	29.196	0.003	0.003	0.000	0.000	0.000	0.000
388	A	418	PHE	0	-0.040	-0.026	26.539	0.144	0.144	0.000	0.000	0.000	0.000
389	A	419	PHE	0	-0.033	-0.013	23.799	-0.386	-0.386	0.000	0.000	0.000	0.000
390	A	420	ASN	0	-0.002	-0.011	25.425	0.011	0.011	0.000	0.000	0.000	0.000
391	A	421	LYS	1	0.939	0.986	26.244	10.789	10.789	0.000	0.000	0.000	0.000
392	A	422	LEU	0	0.032	0.026	23.539	-0.467	-0.467	0.000	0.000	0.000	0.000
393	A	423	PHE	0	-0.017	-0.009	27.103	0.573	0.573	0.000	0.000	0.000	0.000
394	A	424	LEU	0	0.029	0.017	28.370	-0.209	-0.209	0.000	0.000	0.000	0.000
395	A	425	MET	0	-0.031	-0.028	30.913	0.075	0.075	0.000	0.000	0.000	0.000
396	A	426	ARG	1	0.926	0.958	33.837	8.593	8.593	0.000	0.000	0.000	0.000
397	A	427	VAL	0	0.004	0.003	31.216	-0.220	-0.220	0.000	0.000	0.000	0.000
398	A	428	MET	0	-0.055	-0.013	30.515	0.304	0.304	0.000	0.000	0.000	0.000
399	A	429	ASP	-1	-0.892	-0.951	30.373	-9.951	-9.951	0.000	0.000	0.000	0.000
400	A	430	ILE	-1	-0.934	-0.967	26.781	-10.391	-10.391	0.000	0.000	0.000	0.000

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