FMO DATABASE

FMODB ID: VQM51

Calculation Name: 2A1S-A-Xray372

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: 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	396
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6508111.914636
FMO2-HF: Nuclear repulsion	6346094.777136
FMO2-HF: Total energy	-162017.137499
FMO2-MP2: Total energy	-162488.689699

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.
-9.466	-5.113	22.43	-9.632	-17.15	-0.035

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 : 0 / q_Mulliken : 0.024 / q_NPA : 0.013

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	-0.056	-0.031	3.026	-2.128	1.782	0.343	-1.582	-2.671	0.008
4	A	4	ILE	0	0.062	0.024	5.145	0.157	0.231	-0.001	-0.004	-0.068	0.000
5	A	5	ARG	1	0.907	0.937	8.458	0.539	0.539	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.043	-0.012	10.699	0.092	0.092	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.003	-0.016	3.934	0.130	0.278	-0.001	-0.014	-0.132	0.000
8	A	8	PHE	0	0.028	0.034	5.697	0.076	0.076	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.783	0.862	6.987	0.176	0.176	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.008	-0.002	6.884	0.104	0.104	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.018	-0.003	2.443	-0.616	-0.226	2.973	-1.024	-2.339	-0.012
12	A	12	LEU	0	0.023	0.029	4.202	0.441	0.573	-0.001	-0.017	-0.113	0.000
13	A	13	HIS	0	0.029	0.018	6.619	0.341	0.341	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.913	0.947	2.245	-3.023	-2.375	1.186	-0.329	-1.505	0.000
15	A	15	VAL	0	-0.011	0.011	4.807	0.179	0.179	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.032	-0.010	6.945	-0.227	-0.227	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.044	-0.018	8.752	0.067	0.067	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.038	-0.018	7.633	-0.116	-0.116	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.003	-0.008	9.772	-0.235	-0.235	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.945	-0.976	12.441	0.410	0.410	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.778	-0.866	12.302	1.192	1.192	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.042	0.001	12.932	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.800	-0.877	14.806	0.278	0.278	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.074	-0.047	15.126	-0.044	-0.044	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.002	-0.008	12.313	0.074	0.074	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.012	0.028	11.781	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.048	-0.038	10.901	-0.071	-0.071	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.869	-0.939	11.677	-0.548	-0.548	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.012	0.008	12.049	-0.146	-0.146	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.842	-0.918	13.352	-0.638	-0.638	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.035	-0.039	15.462	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.040	-0.018	18.801	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.014	-0.036	21.088	0.030	0.030	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.015	-0.001	22.265	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.004	-0.009	24.877	0.017	0.017	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.922	-0.922	28.522	-0.156	-0.156	0.000	0.000	0.000	0.000
37	A	46	GLY	0	0.003	-0.012	38.220	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	47	PHE	0	-0.022	-0.017	39.124	0.001	0.001	0.000	0.000	0.000	0.000
39	A	48	ASP	-1	-0.770	-0.836	37.146	-0.088	-0.088	0.000	0.000	0.000	0.000
40	A	49	THR	0	0.004	-0.038	38.475	0.000	0.000	0.000	0.000	0.000	0.000
41	A	50	PRO	0	0.002	-0.024	34.379	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	51	GLU	-1	-0.764	-0.866	34.507	-0.076	-0.076	0.000	0.000	0.000	0.000
43	A	52	GLU	-1	-0.796	-0.877	36.234	-0.072	-0.072	0.000	0.000	0.000	0.000
44	A	53	ARG	1	0.792	0.880	32.193	0.104	0.104	0.000	0.000	0.000	0.000
45	A	54	TYR	0	0.021	0.003	29.404	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	55	GLN	0	-0.024	-0.028	32.089	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.844	0.911	34.090	0.083	0.083	0.000	0.000	0.000	0.000
48	A	57	LEU	0	0.022	-0.017	28.180	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	58	LYS	1	0.755	0.888	29.323	0.082	0.082	0.000	0.000	0.000	0.000
50	A	59	LYS	1	0.892	0.956	30.405	0.106	0.106	0.000	0.000	0.000	0.000
51	A	60	HIS	0	-0.047	-0.035	31.310	0.006	0.006	0.000	0.000	0.000	0.000
52	A	61	SER	0	0.023	0.000	26.017	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	62	MET	0	-0.071	-0.011	23.658	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	63	ASP	-1	-0.879	-0.924	25.671	-0.173	-0.173	0.000	0.000	0.000	0.000
55	A	64	PHE	0	-0.084	-0.022	23.239	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	65	LEU	0	-0.017	-0.013	19.196	0.004	0.004	0.000	0.000	0.000	0.000
57	A	66	LEU	0	-0.029	0.010	14.254	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	67	PHE	0	0.057	-0.006	15.280	0.026	0.026	0.000	0.000	0.000	0.000
59	A	68	GLN	0	0.035	0.004	9.034	0.077	0.077	0.000	0.000	0.000	0.000
60	A	69	PHE	0	-0.002	0.003	9.833	0.130	0.130	0.000	0.000	0.000	0.000
61	A	70	GLY	0	0.054	0.031	7.620	-0.388	-0.388	0.000	0.000	0.000	0.000
62	A	71	LEU	0	-0.072	-0.027	6.840	0.433	0.433	0.000	0.000	0.000	0.000
63	A	72	CYS	0	-0.001	0.003	6.252	-0.329	-0.329	0.000	0.000	0.000	0.000
64	A	73	THR	0	-0.013	-0.009	8.247	0.150	0.150	0.000	0.000	0.000	0.000
65	A	74	PHE	0	0.025	0.013	10.282	0.127	0.127	0.000	0.000	0.000	0.000
66	A	75	LYS	1	0.893	0.936	13.098	-0.869	-0.869	0.000	0.000	0.000	0.000
67	A	76	TYR	0	-0.019	-0.018	15.412	0.018	0.018	0.000	0.000	0.000	0.000
68	A	77	ASP	-1	-0.806	-0.879	18.052	0.449	0.449	0.000	0.000	0.000	0.000
69	A	78	TYR	0	-0.037	-0.056	19.887	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	79	THR	0	-0.076	-0.035	22.176	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	80	ASP	-1	-0.848	-0.912	19.736	0.346	0.346	0.000	0.000	0.000	0.000
72	A	81	SER	0	-0.116	-0.053	22.308	-0.029	-0.029	0.000	0.000	0.000	0.000
73	A	82	LYS	1	0.774	0.869	16.742	-0.459	-0.459	0.000	0.000	0.000	0.000
74	A	83	TYR	0	0.012	-0.008	15.125	0.025	0.025	0.000	0.000	0.000	0.000
75	A	84	ILE	0	0.017	0.018	11.587	0.001	0.001	0.000	0.000	0.000	0.000
76	A	85	THR	0	-0.004	-0.014	9.033	-0.084	-0.084	0.000	0.000	0.000	0.000
77	A	86	LYS	1	0.882	0.956	5.928	-1.803	-1.803	0.000	0.000	0.000	0.000
78	A	87	SER	0	0.014	0.006	4.192	-0.370	-0.005	-0.001	-0.199	-0.166	0.000
79	A	88	PHE	0	-0.036	-0.024	1.933	-4.021	-8.123	15.835	-5.574	-6.159	-0.027
80	A	89	ASN	0	0.035	0.018	3.296	2.249	2.351	0.024	0.318	-0.445	0.000
81	A	90	PHE	0	-0.024	-0.025	5.737	-0.270	-0.270	0.000	0.000	0.000	0.000
82	A	91	TYR	0	-0.013	-0.019	7.242	0.396	0.396	0.000	0.000	0.000	0.000
83	A	92	VAL	0	-0.054	-0.021	11.099	0.107	0.107	0.000	0.000	0.000	0.000
84	A	93	PHE	0	-0.005	-0.004	14.155	0.030	0.030	0.000	0.000	0.000	0.000
85	A	94	PRO	0	0.011	0.034	17.572	0.014	0.014	0.000	0.000	0.000	0.000
86	A	95	LYS	1	0.982	0.945	19.168	0.243	0.243	0.000	0.000	0.000	0.000
87	A	96	PRO	0	-0.066	-0.017	20.049	0.011	0.011	0.000	0.000	0.000	0.000
88	A	97	PHE	0	0.096	0.033	22.140	0.008	0.008	0.000	0.000	0.000	0.000
89	A	98	ASN	0	0.035	0.009	24.843	0.002	0.002	0.000	0.000	0.000	0.000
90	A	99	ARG	1	0.984	0.983	28.204	0.077	0.077	0.000	0.000	0.000	0.000
91	A	100	SER	0	-0.038	-0.009	31.110	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	101	SER	0	0.013	0.035	25.700	0.005	0.005	0.000	0.000	0.000	0.000
93	A	102	PRO	0	0.003	0.014	27.060	0.001	0.001	0.000	0.000	0.000	0.000
94	A	103	ASP	-1	-0.856	-0.911	27.274	-0.177	-0.177	0.000	0.000	0.000	0.000
95	A	104	VAL	0	0.026	0.004	24.311	0.006	0.006	0.000	0.000	0.000	0.000
96	A	105	LYS	1	0.780	0.881	27.011	0.144	0.144	0.000	0.000	0.000	0.000
97	A	106	PHE	0	0.008	0.003	22.893	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	107	VAL	0	0.005	0.008	26.356	0.005	0.005	0.000	0.000	0.000	0.000
99	A	108	CYS	0	-0.015	-0.003	24.394	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	109	GLN	0	0.047	0.030	24.804	0.012	0.012	0.000	0.000	0.000	0.000
101	A	110	SER	0	0.010	-0.013	25.089	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	111	SER	0	0.012	0.009	25.910	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	112	SER	0	0.033	0.016	21.715	0.002	0.002	0.000	0.000	0.000	0.000
104	A	113	ILE	0	0.011	-0.002	21.057	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	114	ASP	-1	-0.951	-0.969	21.419	-0.310	-0.310	0.000	0.000	0.000	0.000
106	A	115	PHE	0	0.034	0.018	18.008	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	116	LEU	0	0.031	0.029	15.550	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	117	ALA	0	-0.008	-0.010	17.142	-0.059	-0.059	0.000	0.000	0.000	0.000
109	A	118	SER	0	-0.113	-0.062	19.060	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	119	GLN	0	0.012	0.000	15.462	0.001	0.001	0.000	0.000	0.000	0.000
111	A	120	GLY	0	0.004	0.020	14.461	-0.069	-0.069	0.000	0.000	0.000	0.000
112	A	121	PHE	0	-0.004	0.009	12.775	-0.105	-0.105	0.000	0.000	0.000	0.000
113	A	122	ASP	-1	-0.779	-0.896	12.220	-0.625	-0.625	0.000	0.000	0.000	0.000
114	A	123	PHE	0	0.039	0.003	13.881	-0.064	-0.064	0.000	0.000	0.000	0.000
115	A	124	ASN	0	-0.065	-0.030	15.644	0.101	0.101	0.000	0.000	0.000	0.000
116	A	125	LYS	1	0.823	0.911	8.301	1.512	1.512	0.000	0.000	0.000	0.000
117	A	126	VAL	0	-0.004	0.017	12.950	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	127	PHE	0	-0.016	-0.020	15.081	0.049	0.049	0.000	0.000	0.000	0.000
119	A	128	ARG	1	0.877	0.934	16.618	0.441	0.441	0.000	0.000	0.000	0.000
120	A	129	ASN	0	-0.096	-0.070	12.469	0.037	0.037	0.000	0.000	0.000	0.000
121	A	130	GLY	0	0.130	0.093	12.364	-0.099	-0.099	0.000	0.000	0.000	0.000
122	A	131	ILE	0	-0.094	-0.062	8.761	0.116	0.116	0.000	0.000	0.000	0.000
123	A	132	PRO	0	-0.005	0.009	13.186	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	133	TYR	0	0.004	-0.019	15.737	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	134	LEU	0	-0.003	0.022	18.235	0.003	0.003	0.000	0.000	0.000	0.000
126	A	135	ASN	0	-0.024	0.002	21.083	0.025	0.025	0.000	0.000	0.000	0.000
127	A	136	GLN	0	0.061	0.004	23.177	0.001	0.001	0.000	0.000	0.000	0.000
128	A	137	GLU	-1	-0.864	-0.920	25.336	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	138	GLU	-1	-0.829	-0.919	25.461	-0.133	-0.133	0.000	0.000	0.000	0.000
130	A	139	GLU	-1	-0.877	-0.910	21.323	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	140	ARG	1	0.880	0.911	24.952	0.037	0.037	0.000	0.000	0.000	0.000
132	A	141	GLN	0	-0.034	-0.004	28.051	0.002	0.002	0.000	0.000	0.000	0.000
133	A	142	LEU	0	-0.051	-0.015	24.214	0.003	0.003	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.748	0.848	21.767	0.006	0.006	0.000	0.000	0.000	0.000
135	A	144	GLU	-1	-1.000	-0.983	28.293	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	170	PRO	0	0.004	-0.015	57.104	0.000	0.000	0.000	0.000	0.000	0.000
137	A	171	VAL	0	0.009	0.003	57.724	0.000	0.000	0.000	0.000	0.000	0.000
138	A	172	THR	0	-0.010	0.002	60.063	0.001	0.001	0.000	0.000	0.000	0.000
139	A	173	ILE	0	0.023	0.016	58.481	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	174	PRO	0	-0.009	0.008	60.888	0.001	0.001	0.000	0.000	0.000	0.000
141	A	175	GLU	-1	-0.807	-0.926	63.498	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	176	ASP	-1	-0.891	-0.934	62.908	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	177	GLN	0	-0.027	-0.027	58.794	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	178	LYS	1	0.813	0.916	60.115	0.007	0.007	0.000	0.000	0.000	0.000
145	A	179	LYS	1	1.016	0.990	61.183	0.006	0.006	0.000	0.000	0.000	0.000
146	A	180	PHE	0	0.016	0.022	53.220	0.000	0.000	0.000	0.000	0.000	0.000
147	A	181	ILE	0	0.013	-0.011	55.602	0.000	0.000	0.000	0.000	0.000	0.000
148	A	182	ASP	-1	-0.896	-0.945	56.448	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	183	GLN	0	0.013	0.006	57.055	0.000	0.000	0.000	0.000	0.000	0.000
150	A	184	VAL	0	-0.082	-0.036	51.568	0.000	0.000	0.000	0.000	0.000	0.000
151	A	185	VAL	0	-0.024	-0.028	52.869	0.001	0.001	0.000	0.000	0.000	0.000
152	A	186	GLU	-1	-0.892	-0.941	54.417	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	187	LYS	1	0.934	0.964	50.870	0.007	0.007	0.000	0.000	0.000	0.000
154	A	188	ILE	0	-0.025	-0.012	48.607	0.000	0.000	0.000	0.000	0.000	0.000
155	A	189	GLU	-1	-0.781	-0.880	50.259	0.006	0.006	0.000	0.000	0.000	0.000
156	A	190	ASP	-1	-0.949	-0.964	52.710	0.004	0.004	0.000	0.000	0.000	0.000
157	A	191	LEU	0	-0.051	-0.034	44.854	0.000	0.000	0.000	0.000	0.000	0.000
158	A	192	LEU	0	-0.069	-0.018	47.808	0.002	0.002	0.000	0.000	0.000	0.000
159	A	193	GLN	0	-0.053	-0.033	48.465	0.001	0.001	0.000	0.000	0.000	0.000
160	A	194	SER	0	0.003	0.009	48.996	0.001	0.001	0.000	0.000	0.000	0.000
161	A	195	GLU	-1	-0.955	-0.965	45.986	0.022	0.022	0.000	0.000	0.000	0.000
162	A	196	GLU	-1	-0.926	-0.963	41.412	0.010	0.010	0.000	0.000	0.000	0.000
163	A	197	ASN	0	0.013	0.003	41.711	0.000	0.000	0.000	0.000	0.000	0.000
164	A	198	LYS	1	0.857	0.934	37.899	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	199	ASN	0	-0.045	-0.035	39.641	0.001	0.001	0.000	0.000	0.000	0.000
166	A	200	LEU	0	0.052	0.028	41.607	0.000	0.000	0.000	0.000	0.000	0.000
167	A	201	ASP	-1	-0.843	-0.911	41.425	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	202	LEU	0	-0.054	-0.022	44.628	0.000	0.000	0.000	0.000	0.000	0.000
169	A	203	GLU	-1	-0.916	-0.960	46.769	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	204	PRO	0	-0.015	-0.001	46.324	0.000	0.000	0.000	0.000	0.000	0.000
171	A	205	CYS	0	-0.016	0.001	48.491	0.001	0.001	0.000	0.000	0.000	0.000
172	A	206	THR	0	0.027	0.019	50.186	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	207	GLY	0	0.034	0.002	50.361	0.001	0.001	0.000	0.000	0.000	0.000
174	A	208	PHE	0	0.010	-0.005	51.350	0.001	0.001	0.000	0.000	0.000	0.000
175	A	209	GLN	0	0.037	0.020	53.491	0.000	0.000	0.000	0.000	0.000	0.000
176	A	210	ARG	1	0.996	0.984	44.569	0.022	0.022	0.000	0.000	0.000	0.000
177	A	211	LYS	1	0.827	0.919	49.918	0.016	0.016	0.000	0.000	0.000	0.000
178	A	212	LEU	0	0.024	-0.002	51.759	0.001	0.001	0.000	0.000	0.000	0.000
179	A	213	ILE	0	0.029	0.038	49.568	0.001	0.001	0.000	0.000	0.000	0.000
180	A	214	TYR	0	0.022	-0.019	43.711	0.001	0.001	0.000	0.000	0.000	0.000
181	A	215	GLN	0	-0.062	-0.024	49.706	0.000	0.000	0.000	0.000	0.000	0.000
182	A	216	THR	0	-0.002	-0.011	52.792	0.001	0.001	0.000	0.000	0.000	0.000
183	A	217	LEU	0	-0.032	-0.024	48.417	0.001	0.001	0.000	0.000	0.000	0.000
184	A	218	SER	0	-0.008	0.015	50.487	0.001	0.001	0.000	0.000	0.000	0.000
185	A	219	TRP	0	-0.029	-0.024	51.542	0.001	0.001	0.000	0.000	0.000	0.000
186	A	220	LYS	1	0.841	0.933	53.864	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	221	TYR	0	-0.037	-0.055	49.556	0.001	0.001	0.000	0.000	0.000	0.000
188	A	222	PRO	0	-0.006	0.018	48.736	0.000	0.000	0.000	0.000	0.000	0.000
189	A	223	LYS	1	0.970	0.979	46.236	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	224	GLY	0	-0.034	-0.027	45.134	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	225	ILE	0	0.026	0.016	43.942	0.000	0.000	0.000	0.000	0.000	0.000
192	A	226	HIS	0	-0.047	-0.029	37.642	0.002	0.002	0.000	0.000	0.000	0.000
193	A	227	VAL	0	-0.026	-0.005	41.954	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	228	GLU	-1	-0.844	-0.927	37.034	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	229	THR	0	-0.088	-0.020	41.249	0.000	0.000	0.000	0.000	0.000	0.000
196	A	230	LEU	0	0.045	0.052	34.963	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	231	GLU	-1	-0.808	-0.910	37.688	-0.045	-0.045	0.000	0.000	0.000	0.000
198	A	232	THR	0	0.044	0.043	37.376	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	233	GLU	-1	-0.822	-0.907	35.332	-0.054	-0.054	0.000	0.000	0.000	0.000
200	A	234	LYS	1	0.791	0.873	36.717	0.049	0.049	0.000	0.000	0.000	0.000
201	A	235	LYS	1	0.848	0.914	38.217	0.051	0.051	0.000	0.000	0.000	0.000
202	A	236	GLU	-1	-0.907	-0.946	40.090	-0.033	-0.033	0.000	0.000	0.000	0.000
203	A	237	ARG	1	0.830	0.888	40.917	0.036	0.036	0.000	0.000	0.000	0.000
204	A	238	TYR	0	0.065	0.046	41.846	0.000	0.000	0.000	0.000	0.000	0.000
205	A	239	ILE	0	-0.084	-0.047	43.053	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	240	VAL	0	0.040	0.020	39.739	0.001	0.001	0.000	0.000	0.000	0.000
207	A	241	ILE	0	-0.013	-0.008	42.770	0.000	0.000	0.000	0.000	0.000	0.000
208	A	242	SER	0	-0.106	-0.067	39.218	0.002	0.002	0.000	0.000	0.000	0.000
209	A	243	LYS	1	0.926	0.963	36.803	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	244	VAL	0	0.019	0.032	38.961	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	245	ASP	-1	-0.848	-0.931	40.137	0.010	0.010	0.000	0.000	0.000	0.000
212	A	246	GLU	-1	-0.922	-0.978	39.739	0.025	0.025	0.000	0.000	0.000	0.000
213	A	247	GLU	-1	-0.869	-0.924	37.732	0.029	0.029	0.000	0.000	0.000	0.000
214	A	248	GLU	-1	-0.856	-0.949	34.457	0.023	0.023	0.000	0.000	0.000	0.000
215	A	249	ARG	1	0.816	0.916	34.946	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	250	LYS	1	0.854	0.903	34.161	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	251	ARG	1	0.914	0.970	27.884	-0.050	-0.050	0.000	0.000	0.000	0.000
218	A	252	ARG	1	0.918	0.947	30.169	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	253	GLU	-1	-0.832	-0.905	30.006	0.010	0.010	0.000	0.000	0.000	0.000
220	A	254	GLN	0	0.023	0.021	28.049	0.003	0.003	0.000	0.000	0.000	0.000
221	A	255	GLN	0	0.020	-0.002	25.395	0.008	0.008	0.000	0.000	0.000	0.000
222	A	256	LYS	1	0.893	0.975	25.613	0.002	0.002	0.000	0.000	0.000	0.000
223	A	257	HIS	0	0.030	0.009	26.938	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	258	ALA	0	-0.017	-0.012	23.183	0.000	0.000	0.000	0.000	0.000	0.000
225	A	259	LYS	1	0.955	0.973	21.442	0.036	0.036	0.000	0.000	0.000	0.000
226	A	260	GLU	-1	-0.878	-0.932	23.004	-0.020	-0.020	0.000	0.000	0.000	0.000
227	A	261	GLN	0	0.061	0.009	23.151	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	262	GLU	-1	-0.916	-0.921	16.725	0.057	0.057	0.000	0.000	0.000	0.000
229	A	263	GLU	-1	-0.961	-0.987	18.756	-0.077	-0.077	0.000	0.000	0.000	0.000
230	A	264	LEU	0	0.023	0.023	20.178	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	265	ASN	0	-0.024	-0.026	18.079	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	266	ASP	-1	-0.811	-0.897	15.140	-0.027	-0.027	0.000	0.000	0.000	0.000
233	A	267	ALA	0	-0.047	-0.021	16.439	-0.045	-0.045	0.000	0.000	0.000	0.000
234	A	268	VAL	0	0.025	0.034	17.377	-0.025	-0.025	0.000	0.000	0.000	0.000
235	A	269	GLY	0	-0.007	0.004	14.479	-0.024	-0.024	0.000	0.000	0.000	0.000
236	A	270	PHE	0	-0.003	-0.026	9.707	0.039	0.039	0.000	0.000	0.000	0.000
237	A	271	SER	0	0.046	-0.006	13.835	0.006	0.006	0.000	0.000	0.000	0.000
238	A	272	ARG	1	0.910	0.966	13.671	-0.046	-0.046	0.000	0.000	0.000	0.000
239	A	273	VAL	0	-0.044	-0.020	9.825	0.086	0.086	0.000	0.000	0.000	0.000
240	A	274	ILE	0	0.020	0.014	12.976	0.033	0.033	0.000	0.000	0.000	0.000
241	A	275	HIS	0	0.009	0.010	15.500	0.038	0.038	0.000	0.000	0.000	0.000
242	A	276	ALA	0	-0.033	-0.010	13.619	0.022	0.022	0.000	0.000	0.000	0.000
243	A	277	ILE	0	-0.001	0.009	11.583	0.030	0.030	0.000	0.000	0.000	0.000
244	A	278	ALA	0	0.027	0.048	15.652	0.015	0.015	0.000	0.000	0.000	0.000
245	A	279	ASN	0	-0.109	-0.063	19.198	0.002	0.002	0.000	0.000	0.000	0.000
246	A	280	SER	0	-0.008	-0.040	17.529	0.047	0.047	0.000	0.000	0.000	0.000
247	A	281	GLY	0	-0.028	0.002	19.587	0.011	0.011	0.000	0.000	0.000	0.000
248	A	282	LYS	1	0.752	0.857	16.509	-0.440	-0.440	0.000	0.000	0.000	0.000
249	A	283	LEU	0	-0.019	-0.002	19.206	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	284	VAL	0	0.008	0.025	15.792	0.023	0.023	0.000	0.000	0.000	0.000
251	A	285	ILE	0	-0.046	-0.038	15.952	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	286	GLY	0	0.096	0.025	15.724	-0.049	-0.049	0.000	0.000	0.000	0.000
253	A	287	HIS	0	-0.010	-0.018	17.590	0.037	0.037	0.000	0.000	0.000	0.000
254	A	288	ASN	0	-0.038	-0.023	19.404	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	289	MET	0	0.022	0.035	18.378	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	290	LEU	0	-0.045	0.004	20.714	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	291	LEU	0	0.063	0.002	22.139	0.007	0.007	0.000	0.000	0.000	0.000
258	A	292	ASP	-1	-0.781	-0.891	17.030	-0.394	-0.394	0.000	0.000	0.000	0.000
259	A	293	VAL	0	-0.041	-0.011	18.948	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	294	MET	0	-0.034	-0.019	20.827	0.005	0.005	0.000	0.000	0.000	0.000
261	A	295	HIS	1	0.904	0.943	19.671	0.297	0.297	0.000	0.000	0.000	0.000
262	A	296	THR	0	-0.005	-0.015	16.668	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	297	VAL	0	-0.012	-0.008	18.937	0.012	0.012	0.000	0.000	0.000	0.000
264	A	298	HIS	0	0.039	0.022	21.998	0.023	0.023	0.000	0.000	0.000	0.000
265	A	299	GLN	0	-0.024	-0.003	18.231	0.011	0.011	0.000	0.000	0.000	0.000
266	A	300	PHE	0	-0.010	-0.015	15.961	0.001	0.001	0.000	0.000	0.000	0.000
267	A	301	TYR	0	-0.026	-0.006	19.650	0.032	0.032	0.000	0.000	0.000	0.000
268	A	302	CYS	0	0.012	-0.006	22.697	0.014	0.014	0.000	0.000	0.000	0.000
269	A	303	PRO	0	0.015	0.024	26.046	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	304	LEU	0	-0.026	-0.015	25.259	0.013	0.013	0.000	0.000	0.000	0.000
271	A	305	PRO	0	0.030	0.036	28.805	0.000	0.000	0.000	0.000	0.000	0.000
272	A	306	ALA	0	0.038	0.019	32.326	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	307	ASP	-1	-0.853	-0.916	35.481	-0.054	-0.054	0.000	0.000	0.000	0.000
274	A	308	LEU	0	-0.040	-0.049	31.956	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	309	SER	0	-0.056	-0.039	32.705	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	310	GLU	-1	-0.778	-0.898	33.183	-0.051	-0.051	0.000	0.000	0.000	0.000
277	A	311	PHE	0	0.009	0.003	25.453	0.001	0.001	0.000	0.000	0.000	0.000
278	A	312	LYS	1	0.835	0.903	28.488	0.046	0.046	0.000	0.000	0.000	0.000
279	A	313	GLU	-1	-0.907	-0.946	29.174	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	314	MET	0	-0.022	-0.010	26.568	0.008	0.008	0.000	0.000	0.000	0.000
281	A	315	THR	0	-0.040	-0.036	23.862	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	316	THR	0	-0.009	0.005	24.053	0.004	0.004	0.000	0.000	0.000	0.000
283	A	317	CYS	0	-0.067	-0.026	24.990	0.015	0.015	0.000	0.000	0.000	0.000
284	A	318	VAL	0	-0.008	-0.003	19.450	0.014	0.014	0.000	0.000	0.000	0.000
285	A	319	PHE	0	-0.020	-0.027	16.519	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	320	PRO	0	0.027	0.038	21.304	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	321	ARG	1	0.856	0.935	22.080	-0.078	-0.078	0.000	0.000	0.000	0.000
288	A	322	LEU	0	0.035	0.030	20.875	0.003	0.003	0.000	0.000	0.000	0.000
289	A	323	LEU	0	-0.003	-0.014	20.727	0.011	0.011	0.000	0.000	0.000	0.000
290	A	324	ASP	-1	-0.697	-0.853	20.459	-0.175	-0.175	0.000	0.000	0.000	0.000
291	A	325	THR	0	-0.004	-0.021	19.028	0.011	0.011	0.000	0.000	0.000	0.000
292	A	326	LYS	1	0.922	0.977	21.910	0.164	0.164	0.000	0.000	0.000	0.000
293	A	327	LEU	0	-0.029	-0.011	24.109	0.011	0.011	0.000	0.000	0.000	0.000
294	A	328	MET	0	-0.037	0.008	24.244	0.008	0.008	0.000	0.000	0.000	0.000
295	A	329	ALA	0	0.047	0.017	25.125	0.009	0.009	0.000	0.000	0.000	0.000
296	A	330	SER	0	-0.109	-0.060	27.070	0.000	0.000	0.000	0.000	0.000	0.000
297	A	331	THR	0	-0.051	-0.032	29.908	0.003	0.003	0.000	0.000	0.000	0.000
298	A	332	GLN	0	-0.037	-0.018	31.186	0.001	0.001	0.000	0.000	0.000	0.000
299	A	333	PRO	0	-0.019	-0.019	31.011	0.001	0.001	0.000	0.000	0.000	0.000
300	A	334	PHE	0	0.035	0.006	27.317	0.001	0.001	0.000	0.000	0.000	0.000
301	A	335	LYS	1	0.952	0.979	30.875	0.057	0.057	0.000	0.000	0.000	0.000
302	A	336	ASP	-1	-0.867	-0.922	32.851	-0.026	-0.026	0.000	0.000	0.000	0.000
303	A	337	ILE	0	-0.055	-0.012	31.250	0.001	0.001	0.000	0.000	0.000	0.000
304	A	338	ILE	0	-0.022	-0.007	26.613	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	339	ASN	0	-0.001	-0.008	30.642	0.000	0.000	0.000	0.000	0.000	0.000
306	A	340	ASN	0	-0.010	-0.022	27.505	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	341	THR	0	0.039	0.033	25.925	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	342	SER	0	-0.042	-0.012	23.676	-0.016	-0.016	0.000	0.000	0.000	0.000
309	A	343	LEU	0	0.092	0.042	15.738	0.028	0.028	0.000	0.000	0.000	0.000
310	A	344	ALA	0	0.057	0.036	20.076	0.005	0.005	0.000	0.000	0.000	0.000
311	A	345	GLU	-1	-0.866	-0.952	21.061	-0.158	-0.158	0.000	0.000	0.000	0.000
312	A	346	LEU	0	-0.025	-0.001	21.444	0.021	0.021	0.000	0.000	0.000	0.000
313	A	347	GLU	-1	-0.766	-0.893	17.265	-0.197	-0.197	0.000	0.000	0.000	0.000
314	A	348	LYS	1	0.817	0.928	20.620	0.169	0.169	0.000	0.000	0.000	0.000
315	A	349	ARG	1	0.842	0.922	23.427	0.061	0.061	0.000	0.000	0.000	0.000
316	A	350	LEU	0	-0.054	-0.023	21.737	0.015	0.015	0.000	0.000	0.000	0.000
317	A	351	LYS	1	0.826	0.894	19.225	0.131	0.131	0.000	0.000	0.000	0.000
318	A	352	GLU	-1	-0.869	-0.914	24.114	-0.045	-0.045	0.000	0.000	0.000	0.000
319	A	353	THR	0	0.018	0.027	27.906	0.005	0.005	0.000	0.000	0.000	0.000
320	A	354	PRO	0	-0.035	-0.026	30.626	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	355	PHE	0	-0.016	-0.024	25.550	0.007	0.007	0.000	0.000	0.000	0.000
322	A	356	ASN	0	-0.029	-0.020	25.459	0.000	0.000	0.000	0.000	0.000	0.000
323	A	357	PRO	0	0.030	0.028	20.691	0.003	0.003	0.000	0.000	0.000	0.000
324	A	358	PRO	0	-0.024	-0.006	17.669	0.021	0.021	0.000	0.000	0.000	0.000
325	A	359	LYS	1	0.933	0.964	18.635	-0.180	-0.180	0.000	0.000	0.000	0.000
326	A	360	VAL	0	-0.020	-0.011	13.066	0.029	0.029	0.000	0.000	0.000	0.000
327	A	361	GLU	-1	-0.825	-0.893	13.481	0.425	0.425	0.000	0.000	0.000	0.000
328	A	362	SER	0	-0.002	-0.002	7.040	0.191	0.191	0.000	0.000	0.000	0.000
329	A	363	ALA	0	-0.012	-0.009	8.114	-0.098	-0.098	0.000	0.000	0.000	0.000
330	A	364	GLU	-1	-0.875	-0.951	8.064	1.209	1.209	0.000	0.000	0.000	0.000
331	A	365	GLY	0	-0.021	-0.005	7.403	0.335	0.335	0.000	0.000	0.000	0.000
332	A	366	PHE	0	-0.073	-0.041	3.177	-0.416	1.087	1.121	-0.604	-2.020	-0.003
333	A	367	PRO	0	0.004	-0.001	2.451	-1.999	-0.816	0.952	-0.603	-1.532	-0.001
334	A	368	SER	0	0.006	0.006	5.484	0.131	0.131	0.000	0.000	0.000	0.000
335	A	369	TYR	0	-0.027	-0.020	6.120	-0.188	-0.188	0.000	0.000	0.000	0.000
336	A	370	ASP	-1	-0.893	-0.952	10.402	0.089	0.089	0.000	0.000	0.000	0.000
337	A	371	THR	0	-0.045	-0.037	13.857	-0.041	-0.041	0.000	0.000	0.000	0.000
338	A	372	ALA	0	-0.038	0.001	12.864	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	373	SER	0	-0.021	-0.048	14.925	-0.020	-0.020	0.000	0.000	0.000	0.000
340	A	374	GLU	-1	-0.973	-0.967	17.349	-0.222	-0.222	0.000	0.000	0.000	0.000
341	A	375	GLN	0	-0.040	-0.001	10.669	0.028	0.028	0.000	0.000	0.000	0.000
342	A	376	LEU	0	-0.039	-0.012	13.314	0.010	0.010	0.000	0.000	0.000	0.000
343	A	377	HIS	1	0.814	0.870	12.534	0.416	0.416	0.000	0.000	0.000	0.000
344	A	378	GLU	-1	-0.790	-0.877	7.245	-2.403	-2.403	0.000	0.000	0.000	0.000
345	A	379	ALA	0	0.045	0.051	9.137	-0.030	-0.030	0.000	0.000	0.000	0.000
346	A	380	GLY	0	0.018	0.003	6.116	0.163	0.163	0.000	0.000	0.000	0.000
347	A	381	TYR	0	0.007	0.009	7.065	0.423	0.423	0.000	0.000	0.000	0.000
348	A	382	ASP	-1	-0.758	-0.865	9.375	-0.391	-0.391	0.000	0.000	0.000	0.000
349	A	383	ALA	0	0.017	0.013	9.218	0.180	0.180	0.000	0.000	0.000	0.000
350	A	384	TYR	0	-0.023	-0.022	8.514	0.192	0.192	0.000	0.000	0.000	0.000
351	A	385	ILE	0	0.024	0.005	10.505	0.168	0.168	0.000	0.000	0.000	0.000
352	A	386	THR	0	-0.009	-0.004	13.817	0.102	0.102	0.000	0.000	0.000	0.000
353	A	387	GLY	0	-0.023	-0.024	13.612	0.063	0.063	0.000	0.000	0.000	0.000
354	A	388	LEU	0	-0.011	-0.006	13.824	0.064	0.064	0.000	0.000	0.000	0.000
355	A	389	CYS	0	-0.045	-0.015	16.527	0.023	0.023	0.000	0.000	0.000	0.000
356	A	390	PHE	0	0.041	0.004	18.110	0.021	0.021	0.000	0.000	0.000	0.000
357	A	391	ILE	0	-0.022	0.007	16.307	0.017	0.017	0.000	0.000	0.000	0.000
358	A	392	SER	0	0.001	-0.008	20.222	0.016	0.016	0.000	0.000	0.000	0.000
359	A	393	MET	0	-0.052	-0.014	22.201	0.002	0.002	0.000	0.000	0.000	0.000
360	A	394	ALA	0	0.015	-0.006	22.979	0.006	0.006	0.000	0.000	0.000	0.000
361	A	395	ASN	0	0.026	-0.010	22.454	0.012	0.012	0.000	0.000	0.000	0.000
362	A	396	TYR	0	0.049	0.040	25.857	0.002	0.002	0.000	0.000	0.000	0.000
363	A	397	LEU	0	-0.005	0.015	27.442	0.000	0.000	0.000	0.000	0.000	0.000
364	A	398	GLY	0	-0.023	-0.020	29.122	0.001	0.001	0.000	0.000	0.000	0.000
365	A	399	SER	0	-0.073	-0.053	30.774	0.001	0.001	0.000	0.000	0.000	0.000
366	A	400	PHE	0	0.013	0.006	32.458	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	401	LEU	0	-0.097	-0.033	32.896	0.001	0.001	0.000	0.000	0.000	0.000
368	A	402	SER	0	0.010	0.022	36.134	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	403	PRO	0	-0.009	-0.031	36.641	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	404	PRO	0	0.003	0.024	34.033	0.003	0.003	0.000	0.000	0.000	0.000
371	A	405	LYS	1	0.869	0.940	29.396	-0.084	-0.084	0.000	0.000	0.000	0.000
372	A	406	ILE	0	0.051	0.014	27.006	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	407	HIS	0	-0.019	0.004	21.376	-0.014	-0.014	0.000	0.000	0.000	0.000
374	A	408	VAL	0	-0.057	-0.026	25.034	0.001	0.001	0.000	0.000	0.000	0.000
375	A	409	SER	0	0.008	0.007	23.227	0.001	0.001	0.000	0.000	0.000	0.000
376	A	410	ALA	0	0.101	0.032	20.153	-0.021	-0.021	0.000	0.000	0.000	0.000
377	A	411	ARG	1	0.860	0.909	20.990	-0.256	-0.256	0.000	0.000	0.000	0.000
378	A	412	SER	0	-0.051	-0.011	25.185	-0.009	-0.009	0.000	0.000	0.000	0.000
379	A	413	LYS	1	1.039	0.999	27.809	-0.072	-0.072	0.000	0.000	0.000	0.000
380	A	414	LEU	0	-0.047	-0.031	29.209	-0.007	-0.007	0.000	0.000	0.000	0.000
381	A	415	ILE	0	0.003	0.002	23.803	-0.008	-0.008	0.000	0.000	0.000	0.000
382	A	416	GLU	-1	-0.813	-0.906	27.457	0.050	0.050	0.000	0.000	0.000	0.000
383	A	417	PRO	0	-0.044	-0.022	29.162	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	418	PHE	0	-0.011	-0.013	26.572	-0.009	-0.009	0.000	0.000	0.000	0.000
385	A	419	PHE	0	-0.037	-0.008	23.531	-0.009	-0.009	0.000	0.000	0.000	0.000
386	A	420	ASN	0	0.013	0.000	25.413	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	421	LYS	1	0.862	0.926	26.231	0.018	0.018	0.000	0.000	0.000	0.000
388	A	422	LEU	0	0.027	0.025	23.353	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	423	PHE	0	-0.001	-0.004	27.099	0.012	0.012	0.000	0.000	0.000	0.000
390	A	424	LEU	0	0.009	0.017	28.372	-0.010	-0.010	0.000	0.000	0.000	0.000
391	A	425	MET	0	-0.012	-0.019	30.918	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	426	ARG	1	0.924	0.962	33.871	0.056	0.056	0.000	0.000	0.000	0.000
393	A	427	VAL	0	0.015	0.006	31.003	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	428	MET	0	-0.032	0.008	30.795	0.005	0.005	0.000	0.000	0.000	0.000
395	A	429	ASP	-1	-0.828	-0.897	30.363	-0.027	-0.027	0.000	0.000	0.000	0.000
396	A	430	ILE	0	0.017	0.017	26.794	-0.002	-0.002	0.000	0.000	0.000	0.000

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