FMO DATABASE

FMODB ID: 1NR7Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6517649.661467
FMO2-HF: Nuclear repulsion	6355630.930666
FMO2-HF: Total energy	-162018.730802
FMO2-MP2: Total energy	-162490.471725

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.
-15.166	-8.217	22.615	-10.816	-18.746	-0.055

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 : 0.022 / q_NPA : 0.005

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	-0.067	-0.030	2.612	-2.475	1.251	0.630	-1.604	-2.753	0.003
4	A	4	ILE	0	0.061	0.019	5.204	0.294	0.375	-0.001	-0.006	-0.074	0.000
5	A	5	ARG	1	0.863	0.918	8.283	0.575	0.575	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.043	-0.026	10.575	0.058	0.058	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.049	-0.026	3.860	0.250	0.475	0.001	-0.031	-0.195	0.000
8	A	8	PHE	0	0.063	0.057	5.388	-0.112	-0.112	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.818	0.868	6.806	0.252	0.252	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.017	-0.004	6.313	0.121	0.121	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.013	-0.021	2.197	-0.044	-0.307	4.212	-1.154	-2.795	-0.011
12	A	12	LEU	0	0.026	0.036	3.995	0.323	0.465	-0.002	-0.011	-0.130	0.000
13	A	13	HIS	0	0.049	0.027	6.569	0.363	0.363	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.898	0.939	2.279	-3.182	-2.392	1.109	-0.347	-1.552	-0.001
15	A	15	VAL	0	0.001	0.015	4.606	0.043	0.193	-0.001	-0.010	-0.138	0.000
16	A	16	TYR	0	-0.009	-0.023	6.751	-0.141	-0.141	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.042	-0.018	8.481	0.111	0.111	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.043	-0.022	7.631	-0.078	-0.078	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.012	-0.003	9.758	-0.192	-0.192	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.960	-0.981	12.329	0.362	0.362	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.755	-0.853	11.291	1.219	1.219	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.024	0.009	12.556	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.818	-0.890	14.658	0.224	0.224	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.061	-0.038	14.977	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.023	0.009	11.915	0.064	0.064	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.011	0.009	11.686	0.011	0.011	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.060	-0.036	10.985	-0.088	-0.088	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.860	-0.939	11.865	-0.520	-0.520	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.009	0.003	12.502	-0.120	-0.120	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.840	-0.913	14.089	-0.511	-0.511	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.039	-0.036	15.822	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.036	-0.029	19.064	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.005	-0.034	21.727	0.028	0.028	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.011	0.004	22.737	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.014	-0.009	25.377	0.015	0.015	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.891	-0.899	29.165	-0.158	-0.158	0.000	0.000	0.000	0.000
37	A	46	GLY	0	-0.008	-0.013	38.864	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	47	PHE	0	-0.003	-0.018	39.695	0.001	0.001	0.000	0.000	0.000	0.000
39	A	48	ASP	-1	-0.758	-0.823	37.502	-0.093	-0.093	0.000	0.000	0.000	0.000
40	A	49	THR	0	0.004	-0.042	38.697	0.000	0.000	0.000	0.000	0.000	0.000
41	A	50	PRO	0	-0.019	-0.038	34.340	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	51	GLU	-1	-0.751	-0.863	34.470	-0.095	-0.095	0.000	0.000	0.000	0.000
43	A	52	GLU	-1	-0.801	-0.871	35.937	-0.079	-0.079	0.000	0.000	0.000	0.000
44	A	53	ARG	1	0.798	0.888	32.468	0.108	0.108	0.000	0.000	0.000	0.000
45	A	54	TYR	0	0.033	0.008	29.838	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	55	GLN	0	-0.051	-0.044	32.057	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.808	0.899	34.388	0.092	0.092	0.000	0.000	0.000	0.000
48	A	57	LEU	0	0.035	0.002	27.837	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	58	LYS	1	0.775	0.884	29.470	0.098	0.098	0.000	0.000	0.000	0.000
50	A	59	LYS	1	0.897	0.964	30.574	0.123	0.123	0.000	0.000	0.000	0.000
51	A	60	HIS	0	-0.043	-0.048	31.288	0.003	0.003	0.000	0.000	0.000	0.000
52	A	61	SER	0	0.001	-0.015	26.066	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	62	MET	0	-0.079	-0.030	23.673	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	63	ASP	-1	-0.860	-0.916	25.923	-0.188	-0.188	0.000	0.000	0.000	0.000
55	A	64	PHE	0	-0.073	-0.011	23.858	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	65	LEU	0	-0.009	-0.011	19.639	0.000	0.000	0.000	0.000	0.000	0.000
57	A	66	LEU	0	-0.023	0.010	14.513	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	67	PHE	0	0.043	-0.004	15.953	0.017	0.017	0.000	0.000	0.000	0.000
59	A	68	GLN	0	0.007	0.001	9.374	0.050	0.050	0.000	0.000	0.000	0.000
60	A	69	PHE	0	0.012	0.014	10.087	0.141	0.141	0.000	0.000	0.000	0.000
61	A	70	GLY	0	0.038	0.017	8.007	-0.389	-0.389	0.000	0.000	0.000	0.000
62	A	71	LEU	0	-0.045	-0.026	7.007	0.375	0.375	0.000	0.000	0.000	0.000
63	A	72	CYS	0	-0.034	-0.011	6.169	-0.451	-0.451	0.000	0.000	0.000	0.000
64	A	73	THR	0	-0.008	0.001	8.065	0.172	0.172	0.000	0.000	0.000	0.000
65	A	74	PHE	0	0.014	0.004	9.998	0.177	0.177	0.000	0.000	0.000	0.000
66	A	75	LYS	1	0.891	0.922	12.824	-0.753	-0.753	0.000	0.000	0.000	0.000
67	A	76	TYR	0	-0.031	-0.018	15.205	0.020	0.020	0.000	0.000	0.000	0.000
68	A	77	ASP	-1	-0.812	-0.870	18.202	0.416	0.416	0.000	0.000	0.000	0.000
69	A	78	TYR	0	-0.033	-0.053	19.784	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	79	THR	0	-0.082	-0.046	22.388	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	80	ASP	-1	-0.842	-0.913	19.998	0.349	0.349	0.000	0.000	0.000	0.000
72	A	81	SER	0	-0.120	-0.058	22.340	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	82	LYS	1	0.793	0.877	16.558	-0.480	-0.480	0.000	0.000	0.000	0.000
74	A	83	TYR	0	-0.002	-0.010	14.874	0.011	0.011	0.000	0.000	0.000	0.000
75	A	84	ILE	0	0.037	0.024	11.807	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	85	THR	0	-0.054	-0.048	9.242	-0.079	-0.079	0.000	0.000	0.000	0.000
77	A	86	LYS	1	0.915	0.956	5.409	-1.791	-1.791	0.000	0.000	0.000	0.000
78	A	87	SER	0	0.004	0.014	4.007	-0.455	-0.038	-0.001	-0.247	-0.169	-0.001
79	A	88	PHE	0	-0.018	-0.012	1.872	-9.183	-11.010	14.298	-5.828	-6.642	-0.040
80	A	89	ASN	0	-0.006	-0.008	3.239	2.042	2.385	0.032	0.078	-0.453	0.000
81	A	90	PHE	0	-0.003	-0.016	6.036	-0.529	-0.529	0.000	0.000	0.000	0.000
82	A	91	TYR	0	-0.014	-0.016	7.429	0.469	0.469	0.000	0.000	0.000	0.000
83	A	92	VAL	0	-0.060	-0.025	11.264	0.064	0.064	0.000	0.000	0.000	0.000
84	A	93	PHE	0	-0.019	-0.027	14.198	0.043	0.043	0.000	0.000	0.000	0.000
85	A	94	PRO	0	0.017	0.038	17.488	0.009	0.009	0.000	0.000	0.000	0.000
86	A	95	LYS	1	0.977	0.967	19.270	0.289	0.289	0.000	0.000	0.000	0.000
87	A	96	PRO	0	-0.041	-0.016	19.658	0.011	0.011	0.000	0.000	0.000	0.000
88	A	97	PHE	0	0.090	0.041	21.635	0.011	0.011	0.000	0.000	0.000	0.000
89	A	98	ASN	0	0.020	0.024	24.586	0.010	0.010	0.000	0.000	0.000	0.000
90	A	99	ARG	1	0.962	0.946	27.595	0.098	0.098	0.000	0.000	0.000	0.000
91	A	100	SER	0	-0.006	0.006	30.113	0.003	0.003	0.000	0.000	0.000	0.000
92	A	101	SER	0	-0.018	0.009	24.796	0.003	0.003	0.000	0.000	0.000	0.000
93	A	102	PRO	0	0.007	0.011	26.095	0.005	0.005	0.000	0.000	0.000	0.000
94	A	103	ASP	-1	-0.848	-0.913	26.553	-0.198	-0.198	0.000	0.000	0.000	0.000
95	A	104	VAL	0	0.011	0.008	24.521	0.010	0.010	0.000	0.000	0.000	0.000
96	A	105	LYS	1	0.769	0.873	26.412	0.158	0.158	0.000	0.000	0.000	0.000
97	A	106	PHE	0	0.014	0.000	23.156	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	107	VAL	0	-0.004	0.007	26.824	0.004	0.004	0.000	0.000	0.000	0.000
99	A	108	CYS	0	-0.018	0.000	24.899	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	109	GLN	0	0.047	0.022	25.406	0.013	0.013	0.000	0.000	0.000	0.000
101	A	110	SER	0	0.006	-0.011	25.535	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	111	SER	0	0.025	0.018	25.908	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	112	SER	0	0.049	0.031	21.885	0.004	0.004	0.000	0.000	0.000	0.000
104	A	113	ILE	0	-0.004	-0.004	21.296	-0.032	-0.032	0.000	0.000	0.000	0.000
105	A	114	ASP	-1	-0.937	-0.966	21.417	-0.273	-0.273	0.000	0.000	0.000	0.000
106	A	115	PHE	0	0.013	0.014	18.271	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	116	LEU	0	0.045	0.028	15.971	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	117	ALA	0	-0.021	-0.014	17.408	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	118	SER	0	-0.097	-0.060	19.200	0.002	0.002	0.000	0.000	0.000	0.000
110	A	119	GLN	0	0.012	0.007	15.724	0.013	0.013	0.000	0.000	0.000	0.000
111	A	120	GLY	0	0.007	0.014	14.749	-0.054	-0.054	0.000	0.000	0.000	0.000
112	A	121	PHE	0	-0.005	-0.002	12.923	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	122	ASP	-1	-0.798	-0.900	12.700	-0.578	-0.578	0.000	0.000	0.000	0.000
114	A	123	PHE	0	0.057	0.019	14.058	-0.082	-0.082	0.000	0.000	0.000	0.000
115	A	124	ASN	0	-0.079	-0.036	15.566	0.068	0.068	0.000	0.000	0.000	0.000
116	A	125	LYS	1	0.851	0.919	8.821	1.292	1.292	0.000	0.000	0.000	0.000
117	A	126	VAL	0	0.012	0.027	12.630	-0.050	-0.050	0.000	0.000	0.000	0.000
118	A	127	PHE	0	0.015	0.000	15.106	0.032	0.032	0.000	0.000	0.000	0.000
119	A	128	ARG	1	0.862	0.931	16.416	0.427	0.427	0.000	0.000	0.000	0.000
120	A	129	ASN	0	-0.046	-0.045	12.381	0.052	0.052	0.000	0.000	0.000	0.000
121	A	130	GLY	0	0.111	0.087	12.304	-0.099	-0.099	0.000	0.000	0.000	0.000
122	A	131	ILE	0	-0.086	-0.047	8.404	0.121	0.121	0.000	0.000	0.000	0.000
123	A	132	PRO	0	-0.020	0.007	12.715	0.007	0.007	0.000	0.000	0.000	0.000
124	A	133	TYR	0	0.009	-0.008	15.018	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	134	LEU	0	0.018	0.020	17.429	0.014	0.014	0.000	0.000	0.000	0.000
126	A	135	ASN	0	0.010	0.019	20.388	0.013	0.013	0.000	0.000	0.000	0.000
127	A	136	GLN	0	0.082	0.007	21.839	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	137	GLU	-1	-0.842	-0.894	24.970	-0.072	-0.072	0.000	0.000	0.000	0.000
129	A	138	GLU	-1	-0.857	-0.929	24.811	-0.176	-0.176	0.000	0.000	0.000	0.000
130	A	139	GLU	-1	-0.852	-0.909	20.841	-0.081	-0.081	0.000	0.000	0.000	0.000
131	A	140	ARG	1	0.758	0.837	24.282	0.074	0.074	0.000	0.000	0.000	0.000
132	A	141	GLN	0	-0.037	-0.025	27.498	0.004	0.004	0.000	0.000	0.000	0.000
133	A	142	LEU	0	-0.037	-0.010	23.588	0.003	0.003	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.734	0.844	21.275	0.069	0.069	0.000	0.000	0.000	0.000
135	A	144	GLU	-1	-0.910	-0.914	27.915	-0.047	-0.047	0.000	0.000	0.000	0.000
136	A	170	PRO	0	0.025	-0.006	57.080	0.000	0.000	0.000	0.000	0.000	0.000
137	A	171	VAL	0	0.050	0.038	57.501	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	172	THR	0	-0.023	-0.003	59.832	0.001	0.001	0.000	0.000	0.000	0.000
139	A	173	ILE	0	0.025	0.020	58.510	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	174	PRO	0	-0.008	0.006	60.772	0.001	0.001	0.000	0.000	0.000	0.000
141	A	175	GLU	-1	-0.808	-0.919	63.306	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	176	ASP	-1	-0.863	-0.926	63.068	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	177	GLN	0	-0.018	-0.026	58.720	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	178	LYS	1	0.785	0.904	59.921	0.012	0.012	0.000	0.000	0.000	0.000
145	A	179	LYS	1	0.945	0.974	60.605	0.011	0.011	0.000	0.000	0.000	0.000
146	A	180	PHE	0	0.028	0.028	53.143	0.000	0.000	0.000	0.000	0.000	0.000
147	A	181	ILE	0	-0.003	-0.013	55.581	0.000	0.000	0.000	0.000	0.000	0.000
148	A	182	ASP	-1	-0.880	-0.956	56.454	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	183	GLN	0	-0.009	-0.005	56.924	0.000	0.000	0.000	0.000	0.000	0.000
150	A	184	VAL	0	-0.013	0.004	51.295	0.000	0.000	0.000	0.000	0.000	0.000
151	A	185	VAL	0	-0.028	-0.027	52.752	0.001	0.001	0.000	0.000	0.000	0.000
152	A	186	GLU	-1	-0.899	-0.952	54.207	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	187	LYS	1	0.899	0.945	50.879	0.011	0.011	0.000	0.000	0.000	0.000
154	A	188	ILE	0	-0.025	0.004	48.684	0.000	0.000	0.000	0.000	0.000	0.000
155	A	189	GLU	-1	-0.741	-0.838	50.259	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	190	ASP	-1	-0.930	-0.966	52.456	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	191	LEU	0	-0.058	-0.027	44.521	0.001	0.001	0.000	0.000	0.000	0.000
158	A	192	LEU	0	-0.069	-0.030	47.774	0.002	0.002	0.000	0.000	0.000	0.000
159	A	193	GLN	0	-0.060	-0.048	48.780	0.001	0.001	0.000	0.000	0.000	0.000
160	A	194	SER	0	-0.021	0.005	48.356	0.001	0.001	0.000	0.000	0.000	0.000
161	A	195	GLU	-1	-0.942	-0.958	45.697	0.017	0.017	0.000	0.000	0.000	0.000
162	A	196	GLU	-1	-0.857	-0.929	41.216	0.001	0.001	0.000	0.000	0.000	0.000
163	A	197	ASN	0	0.016	0.009	41.658	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	198	LYS	1	0.801	0.894	37.621	0.004	0.004	0.000	0.000	0.000	0.000
165	A	199	ASN	0	-0.045	-0.040	39.039	0.000	0.000	0.000	0.000	0.000	0.000
166	A	200	LEU	0	0.073	0.036	41.072	0.001	0.001	0.000	0.000	0.000	0.000
167	A	201	ASP	-1	-0.848	-0.923	40.920	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	202	LEU	0	-0.033	-0.019	44.189	0.001	0.001	0.000	0.000	0.000	0.000
169	A	203	GLU	-1	-0.902	-0.958	46.348	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	204	PRO	0	-0.023	-0.005	46.119	0.000	0.000	0.000	0.000	0.000	0.000
171	A	205	CYS	0	-0.003	0.007	48.398	0.001	0.001	0.000	0.000	0.000	0.000
172	A	206	THR	0	-0.005	0.006	50.298	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	207	GLY	0	0.039	0.009	50.556	0.001	0.001	0.000	0.000	0.000	0.000
174	A	208	PHE	0	-0.003	-0.008	51.566	0.001	0.001	0.000	0.000	0.000	0.000
175	A	209	GLN	0	0.075	0.029	53.417	0.000	0.000	0.000	0.000	0.000	0.000
176	A	210	ARG	1	0.923	0.954	44.762	0.032	0.032	0.000	0.000	0.000	0.000
177	A	211	LYS	1	0.862	0.944	49.652	0.023	0.023	0.000	0.000	0.000	0.000
178	A	212	LEU	0	0.006	-0.006	51.884	0.001	0.001	0.000	0.000	0.000	0.000
179	A	213	ILE	0	0.069	0.051	49.578	0.001	0.001	0.000	0.000	0.000	0.000
180	A	214	TYR	0	0.023	0.018	43.778	0.000	0.000	0.000	0.000	0.000	0.000
181	A	215	GLN	0	-0.061	-0.035	49.791	0.000	0.000	0.000	0.000	0.000	0.000
182	A	216	THR	0	0.014	-0.008	52.896	0.001	0.001	0.000	0.000	0.000	0.000
183	A	217	LEU	0	0.009	0.008	48.064	0.002	0.002	0.000	0.000	0.000	0.000
184	A	218	SER	0	-0.032	-0.008	50.403	0.001	0.001	0.000	0.000	0.000	0.000
185	A	219	TRP	0	-0.051	-0.029	51.317	0.001	0.001	0.000	0.000	0.000	0.000
186	A	220	LYS	1	0.784	0.879	53.876	0.006	0.006	0.000	0.000	0.000	0.000
187	A	221	TYR	0	-0.016	-0.039	49.220	0.001	0.001	0.000	0.000	0.000	0.000
188	A	222	PRO	0	-0.019	0.002	48.637	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	223	LYS	1	0.943	0.964	46.185	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	224	GLY	0	-0.004	-0.009	44.994	0.000	0.000	0.000	0.000	0.000	0.000
191	A	225	ILE	0	0.020	0.026	43.670	0.001	0.001	0.000	0.000	0.000	0.000
192	A	226	HIS	0	-0.046	-0.039	37.253	0.002	0.002	0.000	0.000	0.000	0.000
193	A	227	VAL	0	-0.012	0.006	41.574	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	228	GLU	-1	-0.846	-0.915	36.961	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	229	THR	0	-0.080	-0.054	40.554	0.002	0.002	0.000	0.000	0.000	0.000
196	A	230	LEU	0	0.059	0.048	35.052	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	231	GLU	-1	-0.787	-0.879	37.705	-0.055	-0.055	0.000	0.000	0.000	0.000
198	A	232	THR	0	0.042	0.041	37.352	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	233	GLU	-1	-0.846	-0.911	35.522	-0.060	-0.060	0.000	0.000	0.000	0.000
200	A	234	LYS	1	0.805	0.870	36.903	0.057	0.057	0.000	0.000	0.000	0.000
201	A	235	LYS	1	0.805	0.895	38.319	0.061	0.061	0.000	0.000	0.000	0.000
202	A	236	GLU	-1	-0.875	-0.933	40.400	-0.039	-0.039	0.000	0.000	0.000	0.000
203	A	237	ARG	1	0.811	0.877	40.624	0.047	0.047	0.000	0.000	0.000	0.000
204	A	238	TYR	0	0.066	0.037	42.003	0.002	0.002	0.000	0.000	0.000	0.000
205	A	239	ILE	0	-0.064	-0.036	43.518	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	240	VAL	0	-0.003	0.010	39.337	0.001	0.001	0.000	0.000	0.000	0.000
207	A	241	ILE	0	0.013	-0.002	42.491	0.000	0.000	0.000	0.000	0.000	0.000
208	A	242	SER	0	-0.092	-0.049	38.923	0.002	0.002	0.000	0.000	0.000	0.000
209	A	243	LYS	1	0.911	0.959	37.125	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	244	VAL	0	0.008	0.029	39.202	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	245	ASP	-1	-0.803	-0.881	40.068	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	246	GLU	-1	-0.870	-0.958	39.460	0.007	0.007	0.000	0.000	0.000	0.000
213	A	247	GLU	-1	-0.884	-0.918	37.849	0.017	0.017	0.000	0.000	0.000	0.000
214	A	248	GLU	-1	-0.813	-0.936	34.173	0.004	0.004	0.000	0.000	0.000	0.000
215	A	249	ARG	1	0.696	0.842	34.663	0.000	0.000	0.000	0.000	0.000	0.000
216	A	250	LYS	1	0.848	0.892	34.227	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	251	ARG	1	0.869	0.938	27.590	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	252	ARG	1	0.890	0.934	30.195	0.011	0.011	0.000	0.000	0.000	0.000
219	A	253	GLU	-1	-0.811	-0.890	29.822	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	254	GLN	0	0.026	0.021	28.124	0.001	0.001	0.000	0.000	0.000	0.000
221	A	255	GLN	0	0.028	0.016	25.117	0.008	0.008	0.000	0.000	0.000	0.000
222	A	256	LYS	1	0.851	0.927	25.337	0.028	0.028	0.000	0.000	0.000	0.000
223	A	257	HIS	0	0.012	0.003	26.315	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	258	ALA	0	-0.012	-0.006	22.663	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	259	LYS	1	0.985	0.986	21.213	0.077	0.077	0.000	0.000	0.000	0.000
226	A	260	GLU	-1	-0.839	-0.900	22.162	-0.058	-0.058	0.000	0.000	0.000	0.000
227	A	261	GLN	0	0.048	0.007	22.923	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	262	GLU	-1	-0.901	-0.913	16.381	-0.037	-0.037	0.000	0.000	0.000	0.000
229	A	263	GLU	-1	-0.966	-0.993	18.510	-0.134	-0.134	0.000	0.000	0.000	0.000
230	A	264	LEU	0	0.007	0.011	20.006	-0.022	-0.022	0.000	0.000	0.000	0.000
231	A	265	ASN	0	-0.006	-0.012	18.041	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	266	ASP	-1	-0.826	-0.897	14.587	-0.159	-0.159	0.000	0.000	0.000	0.000
233	A	267	ALA	0	-0.035	-0.013	16.124	-0.050	-0.050	0.000	0.000	0.000	0.000
234	A	268	VAL	0	0.028	0.019	17.397	-0.030	-0.030	0.000	0.000	0.000	0.000
235	A	269	GLY	0	0.005	-0.007	14.063	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	270	PHE	0	-0.024	-0.019	9.900	0.026	0.026	0.000	0.000	0.000	0.000
237	A	271	SER	0	0.044	-0.002	12.929	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	272	ARG	1	0.865	0.933	13.073	0.119	0.119	0.000	0.000	0.000	0.000
239	A	273	VAL	0	-0.038	-0.014	9.572	0.091	0.091	0.000	0.000	0.000	0.000
240	A	274	ILE	0	0.014	0.014	12.425	0.055	0.055	0.000	0.000	0.000	0.000
241	A	275	HIS	0	0.012	0.002	15.297	0.051	0.051	0.000	0.000	0.000	0.000
242	A	276	ALA	0	0.006	0.016	13.366	0.032	0.032	0.000	0.000	0.000	0.000
243	A	277	ILE	0	-0.016	-0.008	11.620	0.036	0.036	0.000	0.000	0.000	0.000
244	A	278	ALA	0	0.055	0.051	15.506	0.027	0.027	0.000	0.000	0.000	0.000
245	A	279	ASN	0	-0.114	-0.065	18.871	0.023	0.023	0.000	0.000	0.000	0.000
246	A	280	SER	0	-0.032	-0.033	16.979	0.041	0.041	0.000	0.000	0.000	0.000
247	A	281	GLY	0	-0.025	-0.010	19.041	0.019	0.019	0.000	0.000	0.000	0.000
248	A	282	LYS	1	0.774	0.878	16.136	-0.323	-0.323	0.000	0.000	0.000	0.000
249	A	283	LEU	0	-0.039	-0.010	19.113	-0.027	-0.027	0.000	0.000	0.000	0.000
250	A	284	VAL	0	-0.005	0.004	15.389	0.012	0.012	0.000	0.000	0.000	0.000
251	A	285	ILE	0	-0.027	-0.023	15.803	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	286	GLY	0	0.110	0.034	15.707	-0.053	-0.053	0.000	0.000	0.000	0.000
253	A	287	HIS	0	-0.008	-0.017	17.457	0.043	0.043	0.000	0.000	0.000	0.000
254	A	288	ASN	0	-0.026	-0.031	19.521	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	289	MET	0	-0.008	0.042	18.089	0.002	0.002	0.000	0.000	0.000	0.000
256	A	290	LEU	0	-0.019	0.002	20.676	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	291	LEU	0	0.062	0.010	22.364	0.004	0.004	0.000	0.000	0.000	0.000
258	A	292	ASP	-1	-0.805	-0.904	17.169	-0.396	-0.396	0.000	0.000	0.000	0.000
259	A	293	VAL	0	-0.041	-0.002	19.134	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	294	MET	0	-0.034	-0.020	20.999	0.004	0.004	0.000	0.000	0.000	0.000
261	A	295	HIS	1	0.853	0.910	19.520	0.313	0.313	0.000	0.000	0.000	0.000
262	A	296	THR	0	-0.007	-0.020	16.866	-0.025	-0.025	0.000	0.000	0.000	0.000
263	A	297	VAL	0	-0.011	-0.003	19.117	0.008	0.008	0.000	0.000	0.000	0.000
264	A	298	HIS	0	0.027	0.018	22.343	0.017	0.017	0.000	0.000	0.000	0.000
265	A	299	GLN	0	-0.002	0.010	18.600	0.021	0.021	0.000	0.000	0.000	0.000
266	A	300	PHE	0	-0.019	-0.017	16.144	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	301	TYR	0	-0.006	0.005	19.701	0.026	0.026	0.000	0.000	0.000	0.000
268	A	302	CYS	0	-0.027	-0.035	22.692	0.020	0.020	0.000	0.000	0.000	0.000
269	A	303	PRO	0	0.023	0.036	25.900	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	304	LEU	0	-0.015	-0.019	25.629	0.015	0.015	0.000	0.000	0.000	0.000
271	A	305	PRO	0	0.006	0.033	28.979	0.003	0.003	0.000	0.000	0.000	0.000
272	A	306	ALA	0	0.049	0.027	32.330	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	307	ASP	-1	-0.821	-0.886	35.337	-0.070	-0.070	0.000	0.000	0.000	0.000
274	A	308	LEU	0	0.010	-0.008	31.822	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	309	SER	0	-0.093	-0.080	32.813	0.000	0.000	0.000	0.000	0.000	0.000
276	A	310	GLU	-1	-0.795	-0.913	33.006	-0.077	-0.077	0.000	0.000	0.000	0.000
277	A	311	PHE	0	-0.007	0.000	25.483	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	312	LYS	1	0.863	0.938	28.355	0.059	0.059	0.000	0.000	0.000	0.000
279	A	313	GLU	-1	-0.894	-0.924	28.769	-0.041	-0.041	0.000	0.000	0.000	0.000
280	A	314	MET	0	-0.001	-0.014	26.657	0.003	0.003	0.000	0.000	0.000	0.000
281	A	315	THR	0	-0.042	-0.030	23.728	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	316	THR	0	-0.026	-0.028	23.969	0.001	0.001	0.000	0.000	0.000	0.000
283	A	317	CYS	0	-0.063	-0.029	25.058	0.014	0.014	0.000	0.000	0.000	0.000
284	A	318	VAL	0	-0.026	-0.002	19.284	0.006	0.006	0.000	0.000	0.000	0.000
285	A	319	PHE	0	-0.013	-0.027	16.359	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	320	PRO	0	0.042	0.035	21.188	0.002	0.002	0.000	0.000	0.000	0.000
287	A	321	ARG	1	0.813	0.915	22.012	-0.029	-0.029	0.000	0.000	0.000	0.000
288	A	322	LEU	0	0.032	0.026	20.751	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	323	LEU	0	0.002	-0.016	20.579	0.017	0.017	0.000	0.000	0.000	0.000
290	A	324	ASP	-1	-0.708	-0.849	20.286	-0.189	-0.189	0.000	0.000	0.000	0.000
291	A	325	THR	0	-0.002	-0.024	18.933	0.017	0.017	0.000	0.000	0.000	0.000
292	A	326	LYS	1	0.883	0.954	21.851	0.162	0.162	0.000	0.000	0.000	0.000
293	A	327	LEU	0	-0.016	0.006	24.208	0.013	0.013	0.000	0.000	0.000	0.000
294	A	328	MET	0	-0.041	0.010	24.200	0.009	0.009	0.000	0.000	0.000	0.000
295	A	329	ALA	0	0.057	0.014	25.029	0.010	0.010	0.000	0.000	0.000	0.000
296	A	330	SER	0	-0.079	-0.052	26.966	0.002	0.002	0.000	0.000	0.000	0.000
297	A	331	THR	0	-0.058	-0.032	29.738	0.004	0.004	0.000	0.000	0.000	0.000
298	A	332	GLN	0	-0.045	-0.032	31.276	0.001	0.001	0.000	0.000	0.000	0.000
299	A	333	PRO	0	-0.014	-0.014	31.085	0.000	0.000	0.000	0.000	0.000	0.000
300	A	334	PHE	0	0.031	0.011	27.390	0.001	0.001	0.000	0.000	0.000	0.000
301	A	335	LYS	1	0.878	0.933	30.802	0.051	0.051	0.000	0.000	0.000	0.000
302	A	336	ASP	-1	-0.849	-0.907	32.987	-0.025	-0.025	0.000	0.000	0.000	0.000
303	A	337	ILE	0	-0.070	-0.022	31.076	0.001	0.001	0.000	0.000	0.000	0.000
304	A	338	ILE	0	-0.006	0.010	26.657	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	339	ASN	0	0.003	-0.011	30.668	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	340	ASN	0	0.013	0.001	27.922	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	341	THR	0	0.047	0.036	25.860	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	342	SER	0	-0.033	-0.025	23.932	-0.018	-0.018	0.000	0.000	0.000	0.000
309	A	343	LEU	0	0.065	0.037	15.977	0.027	0.027	0.000	0.000	0.000	0.000
310	A	344	ALA	0	0.078	0.040	20.313	0.010	0.010	0.000	0.000	0.000	0.000
311	A	345	GLU	-1	-0.870	-0.928	21.225	-0.134	-0.134	0.000	0.000	0.000	0.000
312	A	346	LEU	0	-0.020	-0.001	21.502	0.019	0.019	0.000	0.000	0.000	0.000
313	A	347	GLU	-1	-0.751	-0.880	17.376	-0.156	-0.156	0.000	0.000	0.000	0.000
314	A	348	LYS	1	0.821	0.928	20.660	0.148	0.148	0.000	0.000	0.000	0.000
315	A	349	ARG	1	0.825	0.889	23.600	0.049	0.049	0.000	0.000	0.000	0.000
316	A	350	LEU	0	-0.048	-0.018	21.797	0.014	0.014	0.000	0.000	0.000	0.000
317	A	351	LYS	1	0.829	0.897	19.190	0.093	0.093	0.000	0.000	0.000	0.000
318	A	352	GLU	-1	-0.851	-0.889	24.198	-0.027	-0.027	0.000	0.000	0.000	0.000
319	A	353	THR	0	0.020	0.018	28.054	0.003	0.003	0.000	0.000	0.000	0.000
320	A	354	PRO	0	-0.035	-0.020	30.911	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	355	PHE	0	0.000	-0.013	25.698	0.006	0.006	0.000	0.000	0.000	0.000
322	A	356	ASN	0	-0.037	-0.026	25.666	0.006	0.006	0.000	0.000	0.000	0.000
323	A	357	PRO	0	0.026	0.027	20.880	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	358	PRO	0	-0.012	0.001	17.503	0.019	0.019	0.000	0.000	0.000	0.000
325	A	359	LYS	1	0.920	0.962	18.727	-0.192	-0.192	0.000	0.000	0.000	0.000
326	A	360	VAL	0	-0.022	-0.007	13.072	0.019	0.019	0.000	0.000	0.000	0.000
327	A	361	GLU	-1	-0.811	-0.890	13.420	0.486	0.486	0.000	0.000	0.000	0.000
328	A	362	SER	0	-0.016	-0.005	7.235	0.096	0.096	0.000	0.000	0.000	0.000
329	A	363	ALA	0	-0.009	-0.014	8.097	-0.103	-0.103	0.000	0.000	0.000	0.000
330	A	364	GLU	-1	-0.855	-0.934	8.091	1.333	1.333	0.000	0.000	0.000	0.000
331	A	365	GLY	0	-0.041	-0.020	7.151	0.339	0.339	0.000	0.000	0.000	0.000
332	A	366	PHE	0	-0.068	-0.042	3.299	-0.669	1.156	0.883	-0.700	-2.007	-0.002
333	A	367	PRO	0	0.007	-0.002	2.343	-2.307	-0.967	1.455	-0.956	-1.838	-0.003
334	A	368	SER	0	0.015	0.015	5.414	0.050	0.050	0.000	0.000	0.000	0.000
335	A	369	TYR	0	-0.020	-0.016	6.378	-0.121	-0.121	0.000	0.000	0.000	0.000
336	A	370	ASP	-1	-0.895	-0.943	10.394	0.166	0.166	0.000	0.000	0.000	0.000
337	A	371	THR	0	-0.045	-0.037	13.669	-0.048	-0.048	0.000	0.000	0.000	0.000
338	A	372	ALA	0	-0.033	0.003	13.006	-0.010	-0.010	0.000	0.000	0.000	0.000
339	A	373	SER	0	-0.023	-0.049	15.079	-0.022	-0.022	0.000	0.000	0.000	0.000
340	A	374	GLU	-1	-0.968	-0.966	17.535	-0.161	-0.161	0.000	0.000	0.000	0.000
341	A	375	GLN	0	-0.067	-0.025	10.947	0.024	0.024	0.000	0.000	0.000	0.000
342	A	376	LEU	0	-0.029	0.001	13.811	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	377	HIS	1	0.823	0.879	13.065	0.359	0.359	0.000	0.000	0.000	0.000
344	A	378	GLU	-1	-0.771	-0.862	7.654	-1.945	-1.945	0.000	0.000	0.000	0.000
345	A	379	ALA	0	0.051	0.049	9.960	0.006	0.006	0.000	0.000	0.000	0.000
346	A	380	GLY	0	0.010	0.002	6.465	0.060	0.060	0.000	0.000	0.000	0.000
347	A	381	TYR	0	-0.038	-0.027	7.276	0.338	0.338	0.000	0.000	0.000	0.000
348	A	382	ASP	-1	-0.773	-0.871	9.849	-0.354	-0.354	0.000	0.000	0.000	0.000
349	A	383	ALA	0	0.028	0.024	9.322	0.150	0.150	0.000	0.000	0.000	0.000
350	A	384	TYR	0	0.005	-0.020	8.655	0.162	0.162	0.000	0.000	0.000	0.000
351	A	385	ILE	0	0.013	0.003	10.616	0.147	0.147	0.000	0.000	0.000	0.000
352	A	386	THR	0	-0.014	-0.002	14.073	0.093	0.093	0.000	0.000	0.000	0.000
353	A	387	GLY	0	0.005	-0.007	13.668	0.053	0.053	0.000	0.000	0.000	0.000
354	A	388	LEU	0	-0.033	-0.018	13.616	0.063	0.063	0.000	0.000	0.000	0.000
355	A	389	CYS	0	-0.050	-0.022	16.400	0.026	0.026	0.000	0.000	0.000	0.000
356	A	390	PHE	0	0.047	0.006	17.876	0.020	0.020	0.000	0.000	0.000	0.000
357	A	391	ILE	0	-0.021	0.005	15.944	0.020	0.020	0.000	0.000	0.000	0.000
358	A	392	SER	0	-0.006	-0.012	19.996	0.015	0.015	0.000	0.000	0.000	0.000
359	A	393	MET	0	-0.064	-0.020	22.094	0.001	0.001	0.000	0.000	0.000	0.000
360	A	394	ALA	0	0.023	0.001	22.522	0.005	0.005	0.000	0.000	0.000	0.000
361	A	395	ASN	0	0.027	-0.011	22.261	0.010	0.010	0.000	0.000	0.000	0.000
362	A	396	TYR	0	0.033	0.031	25.454	0.000	0.000	0.000	0.000	0.000	0.000
363	A	397	LEU	0	-0.001	0.012	27.279	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	398	GLY	0	0.004	-0.003	28.759	0.001	0.001	0.000	0.000	0.000	0.000
365	A	399	SER	0	-0.080	-0.050	30.326	0.002	0.002	0.000	0.000	0.000	0.000
366	A	400	PHE	0	0.003	0.004	32.030	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	401	LEU	0	-0.048	-0.015	32.656	0.000	0.000	0.000	0.000	0.000	0.000
368	A	402	SER	0	0.010	0.013	36.183	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	403	PRO	0	-0.011	-0.014	36.435	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	404	PRO	0	0.010	0.011	33.895	0.002	0.002	0.000	0.000	0.000	0.000
371	A	405	LYS	1	0.821	0.911	29.675	-0.069	-0.069	0.000	0.000	0.000	0.000
372	A	406	ILE	0	0.056	0.022	26.489	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	407	HIS	0	-0.013	0.010	20.848	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	408	VAL	0	-0.033	-0.019	24.340	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	409	SER	0	0.021	0.020	22.368	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	410	ALA	0	0.060	0.016	19.668	-0.019	-0.019	0.000	0.000	0.000	0.000
377	A	411	ARG	1	0.862	0.910	20.506	-0.211	-0.211	0.000	0.000	0.000	0.000
378	A	412	SER	0	-0.011	0.010	24.761	-0.007	-0.007	0.000	0.000	0.000	0.000
379	A	413	LYS	1	1.013	0.984	27.459	-0.060	-0.060	0.000	0.000	0.000	0.000
380	A	414	LEU	0	-0.044	-0.020	28.732	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	415	ILE	0	-0.002	-0.005	23.638	-0.007	-0.007	0.000	0.000	0.000	0.000
382	A	416	GLU	-1	-0.789	-0.889	27.316	0.022	0.022	0.000	0.000	0.000	0.000
383	A	417	PRO	0	-0.038	-0.011	29.026	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	418	PHE	0	-0.018	-0.022	26.626	-0.008	-0.008	0.000	0.000	0.000	0.000
385	A	419	PHE	0	-0.027	-0.005	23.085	-0.010	-0.010	0.000	0.000	0.000	0.000
386	A	420	ASN	0	0.004	0.000	25.232	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	421	LYS	1	0.822	0.913	26.128	0.034	0.034	0.000	0.000	0.000	0.000
388	A	422	LEU	0	0.049	0.028	23.124	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	423	PHE	0	-0.002	-0.018	26.928	0.014	0.014	0.000	0.000	0.000	0.000
390	A	424	LEU	0	-0.014	0.008	28.386	-0.011	-0.011	0.000	0.000	0.000	0.000
391	A	425	MET	0	0.002	-0.008	31.039	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	426	ARG	1	0.904	0.954	33.751	0.065	0.065	0.000	0.000	0.000	0.000
393	A	427	VAL	0	0.047	0.021	30.637	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	428	MET	0	-0.057	-0.017	30.693	0.005	0.005	0.000	0.000	0.000	0.000
395	A	429	ASP	-1	-0.784	-0.874	29.964	-0.046	-0.046	0.000	0.000	0.000	0.000
396	A	430	ILE	0	0.002	0.009	26.460	0.001	0.001	0.000	0.000	0.000	0.000

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