FMO DATABASE

FMODB ID: M3G7Z

Calculation Name: 4L6Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L6Y

Chain ID: A

ChEMBL ID:

UniProt ID: O43663

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	449
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5735748.830295
FMO2-HF: Nuclear repulsion	5544760.994477
FMO2-HF: Total energy	-190987.835818
FMO2-MP2: Total energy	-191535.259438

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:2:ARG)

Summations of interaction energy for fragment #1(A:2:ARG)

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.
-165.424	-164.646	10.98	-5.839	-5.92	-0.066

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.941 / q_NPA : 0.959

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	4	SER	0	0.061	0.003	3.338	2.426	4.957	-0.014	-1.300	-1.218	-0.002
4	A	5	GLU	-1	-0.790	-0.869	1.900	-52.237	-54.255	10.993	-4.487	-4.488	-0.064
5	A	6	VAL	0	0.014	0.009	3.925	2.571	2.836	0.001	-0.052	-0.214	0.000
6	A	7	LEU	0	-0.008	-0.001	6.225	2.976	2.976	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.010	0.012	8.029	2.321	2.321	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.915	-0.968	7.274	-26.886	-26.886	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.910	-0.954	10.140	-17.808	-17.808	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.006	-0.008	12.104	1.741	1.741	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.046	-0.016	13.263	1.324	1.324	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.014	0.009	14.078	1.184	1.184	0.000	0.000	0.000	0.000
13	A	14	CYS	0	-0.026	-0.010	16.130	1.276	1.276	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.022	0.012	17.757	0.883	0.883	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.002	0.003	18.804	1.196	1.196	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.850	0.916	20.378	11.595	11.595	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.015	0.002	22.061	0.606	0.606	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.006	-0.014	22.493	0.572	0.572	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.032	-0.032	23.539	0.791	0.791	0.000	0.000	0.000	0.000
20	A	21	HIS	0	0.015	0.026	26.269	0.021	0.021	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.024	-0.003	28.060	0.408	0.408	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.805	0.866	29.342	8.992	8.992	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.823	-0.905	29.227	-9.599	-9.599	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.011	-0.015	31.666	0.317	0.317	0.000	0.000	0.000	0.000
25	A	26	TRP	0	-0.059	-0.051	31.123	0.255	0.255	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.805	-0.863	34.910	-8.054	-8.054	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.076	-0.021	35.451	0.186	0.186	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.047	-0.018	38.467	0.239	0.239	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.028	0.023	40.468	-0.079	-0.079	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.066	-0.029	37.803	0.140	0.140	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.006	-0.008	40.446	-0.094	-0.094	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.784	-0.865	35.786	-8.313	-8.313	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.863	-0.939	37.496	-7.267	-7.267	0.000	0.000	0.000	0.000
34	A	35	GLN	0	0.070	0.031	38.168	-0.235	-0.235	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.825	0.899	34.344	7.862	7.862	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.018	0.035	32.970	-0.282	-0.282	0.000	0.000	0.000	0.000
37	A	38	GLN	0	0.006	-0.008	33.547	-0.180	-0.180	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.894	0.943	33.775	7.472	7.472	0.000	0.000	0.000	0.000
39	A	40	THR	0	0.008	-0.011	28.545	-0.290	-0.290	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.821	-0.882	29.319	-9.708	-9.708	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.019	-0.011	30.480	-0.141	-0.141	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.002	0.003	26.118	-0.156	-0.156	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.825	0.892	25.766	9.484	9.484	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.800	0.892	26.029	8.837	8.837	0.000	0.000	0.000	0.000
45	A	46	HIS	0	-0.064	-0.049	27.190	-0.175	-0.175	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.023	0.009	21.098	-0.207	-0.207	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.890	0.954	22.434	10.187	10.187	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.803	-0.876	23.719	-9.410	-9.410	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.018	0.014	20.934	0.029	0.029	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.010	-0.007	17.399	-0.292	-0.292	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.852	-0.951	20.435	-11.310	-11.310	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.034	-0.011	23.069	0.178	0.178	0.000	0.000	0.000	0.000
53	A	54	MET	0	0.034	0.014	17.561	-0.098	-0.098	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.021	-0.006	17.270	-0.331	-0.331	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.006	0.007	19.341	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.948	-0.979	21.545	-10.946	-10.946	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.887	-0.957	16.464	-13.984	-13.984	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.859	-0.892	19.155	-13.310	-13.310	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.003	0.002	20.476	0.283	0.283	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.036	-0.015	18.350	0.440	0.440	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.849	0.892	17.166	13.931	13.931	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.794	-0.885	20.299	-10.436	-10.436	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.883	0.946	23.302	11.307	11.307	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.010	0.001	20.289	0.298	0.298	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.018	0.011	21.073	0.210	0.210	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.784	0.862	24.438	10.605	10.605	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.034	-0.031	26.338	0.477	0.477	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.020	0.016	22.604	0.246	0.246	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.022	0.006	27.168	0.352	0.352	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.004	-0.015	30.119	0.308	0.308	0.000	0.000	0.000	0.000
71	A	72	CYS	0	-0.011	-0.007	29.693	0.342	0.342	0.000	0.000	0.000	0.000
72	A	73	GLN	0	0.056	0.023	29.125	0.131	0.131	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.839	0.916	32.063	8.253	8.253	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.834	-0.895	34.918	-7.681	-7.681	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.003	0.010	31.909	0.221	0.221	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.026	0.001	34.427	0.141	0.141	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.048	-0.018	37.448	0.234	0.234	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.001	-0.002	39.068	0.201	0.201	0.000	0.000	0.000	0.000
79	A	80	CYS	0	-0.052	-0.014	37.725	0.087	0.087	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.062	-0.033	40.502	0.099	0.099	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.831	-0.899	43.666	-6.712	-6.712	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.073	-0.033	42.341	0.172	0.172	0.000	0.000	0.000	0.000
83	A	84	HIS	0	0.056	0.025	43.590	-0.158	-0.158	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.040	-0.022	38.276	0.020	0.020	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.902	-0.947	35.984	-8.517	-8.517	0.000	0.000	0.000	0.000
86	A	87	PRO	0	-0.025	-0.035	34.400	-0.119	-0.119	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.016	0.026	29.101	-0.183	-0.183	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.062	-0.036	27.362	0.077	0.077	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.928	-0.965	24.056	-12.388	-12.388	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.893	-0.944	23.670	-12.179	-12.179	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.010	-0.001	20.389	-0.565	-0.565	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.831	-0.893	19.083	-15.301	-15.301	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.068	-0.034	17.073	0.123	0.123	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.041	-0.020	15.092	-0.274	-0.274	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.035	0.003	17.477	0.647	0.647	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.004	0.004	16.783	0.643	0.643	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.040	-0.041	17.299	-0.155	-0.155	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.061	0.043	20.882	0.611	0.611	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.786	-0.851	22.620	-10.376	-10.376	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.849	0.918	23.073	11.517	11.517	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.811	-0.901	24.930	-10.715	-10.715	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.023	0.000	26.555	0.457	0.457	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.866	0.883	25.392	10.887	10.887	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.002	0.001	28.289	0.279	0.279	0.000	0.000	0.000	0.000
105	A	106	GLN	0	-0.008	-0.015	29.777	0.566	0.566	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.003	0.014	32.726	0.347	0.347	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.966	-0.986	31.897	-8.791	-8.791	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.013	-0.008	33.398	0.312	0.312	0.000	0.000	0.000	0.000
109	A	110	MET	0	-0.011	0.003	35.533	0.289	0.289	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.881	0.926	37.128	8.055	8.055	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.862	0.937	39.345	7.374	7.374	0.000	0.000	0.000	0.000
112	A	113	GLN	0	0.050	0.015	40.920	0.351	0.351	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.825	0.886	42.800	7.084	7.084	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.842	0.917	43.812	6.876	6.876	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.821	-0.905	44.583	-6.579	-6.579	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.853	0.921	45.661	6.794	6.794	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.814	0.904	48.789	6.155	6.155	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.006	0.002	47.817	0.058	0.058	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.819	-0.895	51.227	-5.753	-5.753	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.013	0.004	53.040	0.085	0.085	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.828	0.925	54.623	5.389	5.389	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.056	0.023	55.393	0.102	0.102	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.021	-0.008	56.236	0.083	0.083	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.013	-0.016	58.156	0.099	0.099	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.927	-0.972	59.161	-5.165	-5.165	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.017	0.002	59.911	0.136	0.136	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.798	-0.897	63.407	-4.720	-4.720	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.064	-0.051	63.566	0.042	0.042	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.820	-0.860	66.452	-4.640	-4.640	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.021	-0.018	66.527	0.085	0.085	0.000	0.000	0.000	0.000
131	A	132	CYS	0	-0.035	-0.027	67.829	0.079	0.079	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.931	-0.949	70.922	-4.253	-4.253	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.028	0.002	72.268	0.079	0.079	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.042	-0.029	71.565	0.075	0.075	0.000	0.000	0.000	0.000
135	A	136	CYS	0	-0.100	-0.046	75.297	0.066	0.066	0.000	0.000	0.000	0.000
136	A	137	MET	0	-0.037	-0.007	73.304	0.054	0.054	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.013	-0.006	70.878	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	139	HIS	0	-0.013	-0.039	68.469	0.016	0.016	0.000	0.000	0.000	0.000
139	A	140	TYR	0	-0.024	0.001	65.613	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.808	-0.877	61.731	-5.014	-5.014	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.061	-0.047	59.971	0.017	0.017	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.822	-0.905	58.299	-5.402	-5.402	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.070	0.045	55.537	0.018	0.018	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.054	0.030	55.291	-0.111	-0.111	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.027	-0.010	53.332	-0.076	-0.076	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.037	-0.029	50.448	-0.144	-0.144	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.012	0.027	48.736	0.079	0.079	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.004	-0.028	49.805	-0.205	-0.205	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.004	0.012	47.576	0.071	0.071	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.854	-0.946	50.608	-6.160	-6.160	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.888	-0.928	53.908	-5.619	-5.619	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.009	0.005	51.325	0.086	0.086	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.058	-0.025	54.363	0.036	0.036	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.037	-0.025	56.069	0.125	0.125	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.048	0.023	58.186	0.078	0.078	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.849	0.899	52.641	5.907	5.907	0.000	0.000	0.000	0.000
157	A	158	GLN	0	-0.003	-0.004	59.395	0.081	0.081	0.000	0.000	0.000	0.000
158	A	159	HIS	0	-0.014	0.013	61.983	0.170	0.170	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.029	0.012	61.816	0.085	0.085	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.066	-0.031	62.126	0.036	0.036	0.000	0.000	0.000	0.000
161	A	162	THR	0	0.025	0.009	64.879	0.099	0.099	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.025	0.030	66.493	0.100	0.100	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.740	0.825	64.056	4.895	4.895	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.924	-0.967	66.898	-4.683	-4.683	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.034	-0.041	70.647	0.089	0.089	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.936	0.991	71.127	4.426	4.426	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.026	-0.012	72.477	0.062	0.062	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.005	0.008	74.391	0.067	0.067	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.920	0.942	76.230	4.189	4.189	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.769	0.866	75.612	4.178	4.178	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.946	-0.963	78.633	-3.998	-3.998	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.941	-0.973	80.487	-3.845	-3.845	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.031	-0.014	81.520	0.063	0.063	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.048	0.017	81.250	0.058	0.058	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.043	-0.034	84.175	0.062	0.062	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.045	-0.031	86.332	0.059	0.059	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.805	0.894	84.498	3.810	3.810	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.888	0.954	85.671	3.727	3.727	0.000	0.000	0.000	0.000
179	A	180	GLN	0	0.029	0.009	89.584	0.023	0.023	0.000	0.000	0.000	0.000
180	A	181	ILE	0	0.001	0.007	90.604	0.050	0.050	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.025	0.015	89.821	0.041	0.041	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.008	0.003	93.989	0.034	0.034	0.000	0.000	0.000	0.000
183	A	184	CYS	0	-0.061	-0.044	96.130	0.045	0.045	0.000	0.000	0.000	0.000
184	A	185	MET	0	-0.027	-0.014	94.990	0.031	0.031	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.953	-0.974	97.070	-3.237	-3.237	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.825	-0.888	99.729	-3.072	-3.072	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.050	-0.045	100.997	0.046	0.046	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.864	-0.907	102.667	-3.021	-3.021	0.000	0.000	0.000	0.000
189	A	190	HIS	0	-0.062	-0.023	99.008	0.040	0.040	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.002	-0.016	98.458	-0.044	-0.044	0.000	0.000	0.000	0.000
191	A	192	PRO	0	-0.001	0.008	94.631	0.018	0.018	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.877	-0.928	97.148	-3.209	-3.209	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.056	-0.055	94.605	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.002	-0.012	90.376	0.011	0.011	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.023	0.017	87.231	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.763	-0.870	89.817	-3.355	-3.355	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.800	0.893	90.698	3.340	3.340	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.839	-0.926	86.193	-3.644	-3.644	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.060	-0.016	85.679	-0.050	-0.050	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.046	-0.038	86.991	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	202	CYS	0	-0.120	-0.057	88.613	0.041	0.041	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.896	-0.942	83.093	-3.782	-3.782	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.925	-0.942	83.447	-3.807	-3.807	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.751	-0.878	79.836	-3.926	-3.926	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.887	-0.933	75.417	-4.221	-4.221	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.001	0.012	77.018	-0.043	-0.043	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.028	-0.008	79.264	0.021	0.021	0.000	0.000	0.000	0.000
208	A	209	CYS	0	0.042	0.017	78.463	-0.034	-0.034	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.003	0.026	76.212	0.057	0.057	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.031	-0.010	78.958	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.033	0.007	79.379	0.034	0.034	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.838	-0.902	82.483	-3.834	-3.834	0.000	0.000	0.000	0.000
213	A	214	ASN	0	0.004	0.011	82.885	0.111	0.111	0.000	0.000	0.000	0.000
214	A	215	ILE	0	0.060	0.038	80.915	0.050	0.050	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.019	-0.011	85.356	0.049	0.049	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.060	-0.056	88.169	0.076	0.076	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.021	0.020	85.924	0.051	0.051	0.000	0.000	0.000	0.000
218	A	219	GLN	0	0.034	0.007	86.968	0.079	0.079	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.879	0.944	91.008	3.419	3.419	0.000	0.000	0.000	0.000
220	A	221	LEU	0	0.028	0.028	91.990	0.049	0.049	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.047	0.023	92.227	0.037	0.037	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.871	0.927	91.332	3.513	3.513	0.000	0.000	0.000	0.000
223	A	224	GLN	0	-0.015	0.012	97.036	0.068	0.068	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.058	0.031	96.333	0.040	0.040	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.783	-0.873	98.342	-3.207	-3.207	0.000	0.000	0.000	0.000
226	A	227	MET	0	-0.033	0.000	100.320	0.038	0.038	0.000	0.000	0.000	0.000
227	A	228	GLN	0	0.006	-0.016	101.847	0.039	0.039	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.863	0.922	100.186	3.249	3.249	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.029	-0.026	103.668	0.030	0.030	0.000	0.000	0.000	0.000
230	A	231	GLN	0	-0.024	-0.014	106.222	0.040	0.040	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.011	-0.009	107.262	0.064	0.064	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.751	-0.820	107.914	-2.919	-2.919	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.009	0.002	109.892	0.027	0.027	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.029	-0.017	112.164	0.031	0.031	0.000	0.000	0.000	0.000
235	A	236	CYS	0	-0.050	-0.014	112.281	0.027	0.027	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.771	-0.854	113.488	-2.789	-2.789	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.011	0.013	115.313	0.024	0.024	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.035	0.021	117.617	0.021	0.021	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.795	0.868	111.206	2.898	2.898	0.000	0.000	0.000	0.000
240	A	241	THR	0	-0.114	-0.071	118.810	0.022	0.022	0.000	0.000	0.000	0.000
241	A	242	GLN	0	0.063	0.026	121.092	0.007	0.007	0.000	0.000	0.000	0.000
242	A	243	ILE	0	0.010	0.006	120.248	0.021	0.021	0.000	0.000	0.000	0.000
243	A	244	ARG	1	0.777	0.873	116.688	2.761	2.761	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.908	-0.949	124.204	-2.547	-2.547	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.010	-0.015	126.926	0.027	0.027	0.000	0.000	0.000	0.000
246	A	247	TRP	0	-0.030	-0.026	122.316	0.006	0.006	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.932	-0.971	126.894	-2.540	-2.540	0.000	0.000	0.000	0.000
248	A	249	ARG	1	0.753	0.871	130.032	2.415	2.415	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.062	-0.025	132.350	0.030	0.030	0.000	0.000	0.000	0.000
250	A	251	GLN	0	-0.028	-0.022	132.711	0.005	0.005	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.014	0.025	125.870	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	253	PRO	0	-0.009	0.007	129.417	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.808	-0.923	124.898	-2.616	-2.616	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.979	-0.978	124.861	-2.563	-2.563	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.734	-0.855	125.031	-2.560	-2.560	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.837	0.909	122.481	2.603	2.603	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.968	-0.979	119.364	-2.735	-2.735	0.000	0.000	0.000	0.000
258	A	259	ALA	0	0.070	0.035	120.195	-0.025	-0.025	0.000	0.000	0.000	0.000
259	A	260	VAL	0	-0.003	-0.005	120.449	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.020	-0.014	117.420	-0.027	-0.027	0.000	0.000	0.000	0.000
261	A	262	THR	0	-0.115	-0.061	116.028	-0.032	-0.032	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.043	-0.013	115.677	-0.020	-0.020	0.000	0.000	0.000	0.000
263	A	264	MET	0	-0.060	-0.016	113.988	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	265	SER	0	0.000	-0.009	110.059	-0.034	-0.034	0.000	0.000	0.000	0.000
265	A	266	GLY	0	-0.015	-0.002	108.450	0.011	0.011	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.030	-0.071	108.410	0.004	0.004	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.799	0.900	104.678	3.073	3.073	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.043	0.015	106.849	0.039	0.039	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.797	0.872	107.826	2.994	2.994	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.032	0.029	111.497	0.036	0.036	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.954	0.968	111.572	2.886	2.886	0.000	0.000	0.000	0.000
272	A	273	LYS	1	0.935	0.974	115.494	2.755	2.755	0.000	0.000	0.000	0.000
273	A	274	ALA	0	0.004	0.006	117.122	0.025	0.025	0.000	0.000	0.000	0.000
274	A	275	LEU	0	0.055	0.016	115.932	0.023	0.023	0.000	0.000	0.000	0.000
275	A	276	GLN	0	-0.047	-0.029	119.455	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.010	-0.003	121.344	0.022	0.022	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.809	-0.872	122.136	-2.579	-2.579	0.000	0.000	0.000	0.000
278	A	279	VAL	0	0.003	0.005	122.748	0.022	0.022	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.851	-0.923	125.264	-2.559	-2.559	0.000	0.000	0.000	0.000
280	A	281	ARG	1	0.708	0.821	125.750	2.583	2.583	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.002	-0.001	126.303	0.027	0.027	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.778	-0.873	129.100	-2.454	-2.454	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.859	-0.919	131.397	-2.371	-2.371	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.033	-0.012	132.546	0.027	0.027	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.819	0.895	132.204	2.476	2.476	0.000	0.000	0.000	0.000
286	A	287	MET	0	0.003	0.015	135.464	0.030	0.030	0.000	0.000	0.000	0.000
287	A	288	GLN	0	-0.038	-0.046	137.302	0.045	0.045	0.000	0.000	0.000	0.000
288	A	289	ASN	0	-0.090	-0.046	137.361	0.033	0.033	0.000	0.000	0.000	0.000
289	A	290	MET	0	-0.025	-0.009	138.819	0.016	0.016	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.805	0.906	141.417	2.294	2.294	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.791	0.878	143.040	2.234	2.234	0.000	0.000	0.000	0.000
292	A	293	VAL	0	0.008	-0.003	143.710	0.020	0.020	0.000	0.000	0.000	0.000
293	A	294	ILE	0	0.026	0.008	144.413	0.020	0.020	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.845	-0.897	147.321	-2.170	-2.170	0.000	0.000	0.000	0.000
295	A	296	ALA	0	0.026	0.008	148.918	0.020	0.020	0.000	0.000	0.000	0.000
296	A	297	ILE	0	0.001	-0.001	149.927	0.020	0.020	0.000	0.000	0.000	0.000
297	A	298	ARG	1	0.853	0.913	148.272	2.198	2.198	0.000	0.000	0.000	0.000
298	A	299	VAL	0	-0.008	0.001	153.387	0.019	0.019	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.839	-0.904	154.318	-2.087	-2.087	0.000	0.000	0.000	0.000
300	A	301	LEU	0	-0.029	-0.015	153.971	0.016	0.016	0.000	0.000	0.000	0.000
301	A	302	VAL	0	-0.009	-0.001	157.406	0.016	0.016	0.000	0.000	0.000	0.000
302	A	303	GLN	0	-0.014	0.000	159.276	0.014	0.014	0.000	0.000	0.000	0.000
303	A	304	TYR	0	0.027	-0.006	159.715	0.013	0.013	0.000	0.000	0.000	0.000
304	A	305	TRP	0	-0.013	-0.019	157.337	0.012	0.012	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.840	-0.912	163.336	-1.974	-1.974	0.000	0.000	0.000	0.000
306	A	307	GLN	0	-0.083	-0.028	163.963	0.006	0.006	0.000	0.000	0.000	0.000
307	A	308	CYS	0	-0.079	-0.036	166.038	0.009	0.009	0.000	0.000	0.000	0.000
308	A	309	PHE	0	0.038	0.029	163.227	0.012	0.012	0.000	0.000	0.000	0.000
309	A	310	TYR	0	0.009	0.005	166.198	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	311	SER	0	-0.061	-0.051	168.100	0.001	0.001	0.000	0.000	0.000	0.000
311	A	312	GLN	0	0.062	0.008	163.288	-0.021	-0.021	0.000	0.000	0.000	0.000
312	A	313	GLU	-1	-0.787	-0.860	163.338	-1.963	-1.963	0.000	0.000	0.000	0.000
313	A	314	GLN	0	-0.070	-0.049	163.124	-0.016	-0.016	0.000	0.000	0.000	0.000
314	A	315	ARG	1	0.759	0.870	160.908	1.978	1.978	0.000	0.000	0.000	0.000
315	A	316	GLN	0	-0.030	-0.024	158.995	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	317	ALA	0	0.004	0.014	158.555	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	318	PHE	0	-0.018	0.005	152.184	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	319	ALA	0	0.029	0.004	154.667	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	320	PRO	0	-0.045	-0.029	149.913	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	321	PHE	0	0.030	0.014	150.590	-0.015	-0.015	0.000	0.000	0.000	0.000
321	A	322	CYS	0	-0.054	-0.036	151.716	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	323	ALA	0	-0.022	0.015	146.776	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	324	GLU	-1	-0.742	-0.853	144.024	-2.239	-2.239	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.878	-0.944	139.708	-2.312	-2.312	0.000	0.000	0.000	0.000
325	A	326	TYR	0	-0.084	-0.062	139.777	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	327	THR	0	0.057	0.021	139.162	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.796	-0.905	137.053	-2.365	-2.365	0.000	0.000	0.000	0.000
328	A	329	SER	0	-0.007	0.002	140.869	0.013	0.013	0.000	0.000	0.000	0.000
329	A	330	LEU	0	-0.021	0.000	143.393	0.021	0.021	0.000	0.000	0.000	0.000
330	A	331	LEU	0	0.040	0.028	142.896	0.018	0.018	0.000	0.000	0.000	0.000
331	A	332	GLN	0	0.042	0.019	141.505	0.020	0.020	0.000	0.000	0.000	0.000
332	A	333	LEU	0	-0.030	-0.008	146.533	0.016	0.016	0.000	0.000	0.000	0.000
333	A	334	HIS	0	-0.011	-0.004	148.926	0.028	0.028	0.000	0.000	0.000	0.000
334	A	335	ASP	-1	-0.861	-0.930	147.016	-2.197	-2.197	0.000	0.000	0.000	0.000
335	A	336	ALA	0	-0.041	-0.030	150.566	0.016	0.016	0.000	0.000	0.000	0.000
336	A	337	GLU	-1	-0.826	-0.865	152.380	-2.055	-2.055	0.000	0.000	0.000	0.000
337	A	338	ILE	0	0.025	0.009	153.061	0.019	0.019	0.000	0.000	0.000	0.000
338	A	339	VAL	0	0.002	0.003	152.668	0.015	0.015	0.000	0.000	0.000	0.000
339	A	340	ARG	1	0.784	0.861	155.765	2.086	2.086	0.000	0.000	0.000	0.000
340	A	341	LEU	0	-0.004	0.000	158.350	0.016	0.016	0.000	0.000	0.000	0.000
341	A	342	LYS	1	0.841	0.904	155.252	2.110	2.110	0.000	0.000	0.000	0.000
342	A	343	ASN	0	-0.063	-0.035	158.832	0.023	0.023	0.000	0.000	0.000	0.000
343	A	344	TYR	0	0.002	0.005	161.657	0.015	0.015	0.000	0.000	0.000	0.000
344	A	345	TYR	0	-0.003	-0.004	163.669	0.015	0.015	0.000	0.000	0.000	0.000
345	A	346	GLU	-1	-0.913	-0.975	163.459	-1.973	-1.973	0.000	0.000	0.000	0.000
346	A	347	VAL	0	-0.060	-0.030	165.158	0.012	0.012	0.000	0.000	0.000	0.000
347	A	348	HIS	0	0.006	0.005	167.564	0.020	0.020	0.000	0.000	0.000	0.000
348	A	349	LYS	1	0.841	0.934	166.890	1.948	1.948	0.000	0.000	0.000	0.000
349	A	350	GLU	-1	-0.826	-0.904	169.713	-1.862	-1.862	0.000	0.000	0.000	0.000
350	A	351	LEU	0	-0.027	-0.001	173.102	0.016	0.016	0.000	0.000	0.000	0.000
351	A	352	PHE	0	0.044	0.011	168.430	0.010	0.010	0.000	0.000	0.000	0.000
352	A	353	GLU	-1	-0.821	-0.900	170.729	-1.910	-1.910	0.000	0.000	0.000	0.000
353	A	354	GLY	0	-0.009	-0.014	173.520	0.011	0.011	0.000	0.000	0.000	0.000
354	A	355	VAL	0	-0.010	-0.012	174.802	0.013	0.013	0.000	0.000	0.000	0.000
355	A	356	GLN	0	-0.018	-0.016	172.898	0.003	0.003	0.000	0.000	0.000	0.000
356	A	357	LYS	1	0.875	0.941	175.509	1.826	1.826	0.000	0.000	0.000	0.000
357	A	358	TRP	0	-0.027	0.007	178.282	0.017	0.017	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.771	-0.874	177.600	-1.801	-1.801	0.000	0.000	0.000	0.000
359	A	360	GLU	-1	-0.849	-0.913	175.330	-1.855	-1.855	0.000	0.000	0.000	0.000
360	A	361	THR	0	-0.110	-0.076	179.385	0.013	0.013	0.000	0.000	0.000	0.000
361	A	362	TRP	0	-0.022	-0.006	182.537	0.020	0.020	0.000	0.000	0.000	0.000
362	A	363	ARG	1	0.919	0.944	180.111	1.800	1.800	0.000	0.000	0.000	0.000
363	A	364	LEU	0	-0.006	-0.006	181.131	0.010	0.010	0.000	0.000	0.000	0.000
364	A	365	PHE	0	-0.048	-0.026	184.296	0.013	0.013	0.000	0.000	0.000	0.000
365	A	366	LEU	0	0.052	0.028	185.082	0.013	0.013	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.806	-0.864	185.132	-1.750	-1.750	0.000	0.000	0.000	0.000
367	A	368	PHE	0	-0.041	-0.040	186.352	0.012	0.012	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.758	-0.849	190.176	-1.671	-1.671	0.000	0.000	0.000	0.000
369	A	370	ARG	1	0.799	0.884	188.945	1.726	1.726	0.000	0.000	0.000	0.000
370	A	371	LYS	1	0.789	0.870	188.303	1.732	1.732	0.000	0.000	0.000	0.000
371	A	372	ALA	0	-0.024	-0.007	192.345	0.009	0.009	0.000	0.000	0.000	0.000
372	A	373	SER	0	-0.044	-0.041	194.572	0.012	0.012	0.000	0.000	0.000	0.000
373	A	374	ASH	0	-0.076	-0.024	194.635	0.007	0.007	0.000	0.000	0.000	0.000
374	A	375	PRO	0	0.071	0.039	193.429	0.008	0.008	0.000	0.000	0.000	0.000
375	A	376	ASN	0	-0.065	-0.042	192.446	0.003	0.003	0.000	0.000	0.000	0.000
376	A	377	ARG	1	0.886	0.941	195.977	1.657	1.657	0.000	0.000	0.000	0.000
377	A	378	PHE	0	0.040	0.022	196.727	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	379	THR	0	-0.037	-0.022	196.828	0.003	0.003	0.000	0.000	0.000	0.000
379	A	380	ASN	0	0.023	0.002	193.981	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	381	ARG	1	0.891	0.965	186.464	1.733	1.733	0.000	0.000	0.000	0.000
381	A	382	GLY	0	0.020	-0.005	190.052	-0.012	-0.012	0.000	0.000	0.000	0.000
382	A	383	GLY	0	0.031	0.026	190.801	0.010	0.010	0.000	0.000	0.000	0.000
383	A	384	ASN	0	0.016	-0.007	190.912	-0.008	-0.008	0.000	0.000	0.000	0.000
384	A	385	LEU	0	0.093	0.047	194.237	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	386	LEU	0	0.012	0.012	195.897	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	387	LYS	1	0.865	0.907	189.413	1.723	1.723	0.000	0.000	0.000	0.000
387	A	388	GLU	-1	-0.825	-0.875	190.591	-1.721	-1.721	0.000	0.000	0.000	0.000
388	A	389	GLU	-1	-0.767	-0.846	192.916	-1.664	-1.664	0.000	0.000	0.000	0.000
389	A	390	LYS	1	0.924	0.966	194.269	1.650	1.650	0.000	0.000	0.000	0.000
390	A	391	GLN	0	0.018	-0.003	187.403	0.002	0.002	0.000	0.000	0.000	0.000
391	A	392	ARG	1	0.789	0.855	190.595	1.666	1.666	0.000	0.000	0.000	0.000
392	A	393	ALA	0	0.024	0.013	192.280	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	394	LYS	1	0.900	0.942	186.519	1.746	1.746	0.000	0.000	0.000	0.000
394	A	395	LEU	0	0.001	0.003	186.165	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	396	GLN	0	0.079	0.055	189.494	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	397	LYS	1	0.899	0.951	192.400	1.669	1.669	0.000	0.000	0.000	0.000
397	A	398	MET	0	-0.053	-0.031	184.644	0.003	0.003	0.000	0.000	0.000	0.000
398	A	399	LEU	0	0.075	0.036	185.363	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	400	PRO	0	0.057	0.024	187.368	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	401	LYS	1	0.864	0.936	187.741	1.719	1.719	0.000	0.000	0.000	0.000
401	A	402	LEU	0	0.012	0.007	182.396	-0.006	-0.006	0.000	0.000	0.000	0.000
402	A	403	GLU	-1	-0.828	-0.903	183.879	-1.744	-1.744	0.000	0.000	0.000	0.000
403	A	404	GLU	-1	-0.858	-0.922	185.390	-1.735	-1.735	0.000	0.000	0.000	0.000
404	A	405	GLU	-1	-0.870	-0.919	180.282	-1.819	-1.819	0.000	0.000	0.000	0.000
405	A	406	LEU	0	-0.011	-0.016	178.708	-0.009	-0.009	0.000	0.000	0.000	0.000
406	A	407	LYS	1	0.796	0.881	181.140	1.730	1.730	0.000	0.000	0.000	0.000
407	A	408	ALA	0	0.041	0.023	182.712	-0.005	-0.005	0.000	0.000	0.000	0.000
408	A	409	ARG	1	0.747	0.841	176.549	1.836	1.836	0.000	0.000	0.000	0.000
409	A	410	ILE	0	-0.021	-0.008	177.481	-0.011	-0.011	0.000	0.000	0.000	0.000
410	A	411	GLU	-1	-0.954	-0.966	178.342	-1.779	-1.779	0.000	0.000	0.000	0.000
411	A	412	LEU	0	-0.016	-0.014	177.292	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	413	TRP	0	-0.028	-0.002	169.986	-0.005	-0.005	0.000	0.000	0.000	0.000
413	A	414	GLU	-1	-0.866	-0.974	174.782	-1.846	-1.846	0.000	0.000	0.000	0.000
414	A	415	GLN	0	-0.126	-0.050	176.435	0.005	0.005	0.000	0.000	0.000	0.000
415	A	416	GLU	-1	-0.895	-0.942	174.473	-1.854	-1.854	0.000	0.000	0.000	0.000
416	A	417	HIS	0	-0.052	-0.013	167.150	-0.006	-0.006	0.000	0.000	0.000	0.000
417	A	418	SER	0	-0.014	-0.026	170.308	-0.011	-0.011	0.000	0.000	0.000	0.000
418	A	419	LYS	1	0.932	0.968	172.119	1.876	1.876	0.000	0.000	0.000	0.000
419	A	420	ALA	0	-0.023	-0.002	174.064	0.013	0.013	0.000	0.000	0.000	0.000
420	A	421	PHE	0	0.062	0.038	171.295	-0.015	-0.015	0.000	0.000	0.000	0.000
421	A	422	MET	0	-0.056	-0.038	170.496	0.015	0.015	0.000	0.000	0.000	0.000
422	A	423	VAL	0	0.019	0.023	172.143	-0.009	-0.009	0.000	0.000	0.000	0.000
423	A	424	ASN	0	-0.039	-0.027	172.457	0.002	0.002	0.000	0.000	0.000	0.000
424	A	425	GLY	0	0.034	0.026	173.750	0.004	0.004	0.000	0.000	0.000	0.000
425	A	426	GLN	0	0.013	0.005	175.488	0.008	0.008	0.000	0.000	0.000	0.000
426	A	427	LYS	1	0.806	0.878	177.243	1.790	1.790	0.000	0.000	0.000	0.000
427	A	428	PHE	0	0.068	0.043	177.211	0.008	0.008	0.000	0.000	0.000	0.000
428	A	429	MET	0	0.007	0.004	179.079	0.004	0.004	0.000	0.000	0.000	0.000
429	A	430	GLU	-1	-0.829	-0.897	182.327	-1.765	-1.765	0.000	0.000	0.000	0.000
430	A	431	TYR	0	-0.040	-0.028	179.974	0.007	0.007	0.000	0.000	0.000	0.000
431	A	432	VAL	0	0.041	0.011	182.113	0.007	0.007	0.000	0.000	0.000	0.000
432	A	433	ALA	0	-0.019	-0.007	184.389	0.011	0.011	0.000	0.000	0.000	0.000
433	A	434	GLU	-1	-0.878	-0.938	184.382	-1.739	-1.739	0.000	0.000	0.000	0.000
434	A	435	GLN	0	-0.002	0.000	183.211	0.011	0.011	0.000	0.000	0.000	0.000
435	A	436	TRP	0	-0.008	-0.024	186.363	0.016	0.016	0.000	0.000	0.000	0.000
436	A	437	GLU	-1	-0.812	-0.880	189.584	-1.676	-1.676	0.000	0.000	0.000	0.000
437	A	438	MET	0	0.014	0.005	186.115	0.008	0.008	0.000	0.000	0.000	0.000
438	A	439	HIS	0	-0.002	0.015	189.995	0.014	0.014	0.000	0.000	0.000	0.000
439	A	440	ARG	1	0.842	0.898	191.595	1.678	1.678	0.000	0.000	0.000	0.000
440	A	441	LEU	0	0.013	0.012	192.164	0.013	0.013	0.000	0.000	0.000	0.000
441	A	442	GLU	-1	-0.790	-0.858	191.049	-1.695	-1.695	0.000	0.000	0.000	0.000
442	A	443	LYS	1	0.782	0.868	194.489	1.688	1.688	0.000	0.000	0.000	0.000
443	A	444	GLU	-1	-0.764	-0.852	197.399	-1.606	-1.606	0.000	0.000	0.000	0.000
444	A	445	ARG	1	0.848	0.889	196.447	1.649	1.649	0.000	0.000	0.000	0.000
445	A	446	ALA	0	0.058	0.023	197.746	0.007	0.007	0.000	0.000	0.000	0.000
446	A	447	LYS	1	0.733	0.859	199.636	1.613	1.613	0.000	0.000	0.000	0.000
447	A	448	GLN	0	-0.090	-0.057	201.020	0.008	0.008	0.000	0.000	0.000	0.000
448	A	449	GLU	-1	-0.846	-0.871	200.465	-1.620	-1.620	0.000	0.000	0.000	0.000
449	A	450	ARG	1	0.824	0.904	201.717	1.618	1.618	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)