FMO DATABASE

FMODB ID: GY6G1

Calculation Name: 5LP5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LP5

Chain ID: A

ChEMBL ID:

UniProt ID: O26085

Base Structure: X-ray

Registration Date: 2023-09-26

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	534
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10592467.388762
FMO2-HF: Nuclear repulsion	10383403.302645
FMO2-HF: Total energy	-209064.086118
FMO2-MP2: Total energy	-209684.245701

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:41:ARG)

Summations of interaction energy for fragment #1(A:41: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.
72.92	74.629	0.04	-0.785	-0.964	-0.001

Interaction energy analysis for fragmet #1(A:41:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.983 / q_NPA : 0.968

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	43	MET	0	0.044	0.026	3.393	-5.629	-3.920	0.040	-0.785	-0.964	-0.001
4	A	44	THR	0	-0.034	-0.026	6.134	1.066	1.066	0.000	0.000	0.000	0.000
5	A	45	LYS	1	0.851	0.931	9.057	15.462	15.462	0.000	0.000	0.000	0.000
6	A	46	LYS	1	0.883	0.952	12.851	15.521	15.521	0.000	0.000	0.000	0.000
7	A	47	GLU	-1	-0.847	-0.919	15.581	-13.799	-13.799	0.000	0.000	0.000	0.000
8	A	48	PHE	0	0.041	0.008	19.179	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	49	LEU	0	-0.064	-0.023	22.387	0.195	0.195	0.000	0.000	0.000	0.000
10	A	50	VAL	0	0.034	0.011	25.065	0.142	0.142	0.000	0.000	0.000	0.000
11	A	51	PRO	0	-0.018	0.009	28.238	0.073	0.073	0.000	0.000	0.000	0.000
12	A	52	THR	0	-0.047	-0.051	31.430	0.133	0.133	0.000	0.000	0.000	0.000
13	A	53	ARG	1	0.794	0.887	34.678	7.590	7.590	0.000	0.000	0.000	0.000
14	A	54	GLY	0	0.056	0.029	37.381	0.151	0.151	0.000	0.000	0.000	0.000
15	A	55	ASN	0	-0.007	0.004	39.717	0.122	0.122	0.000	0.000	0.000	0.000
16	A	56	ILE	0	0.001	0.002	43.240	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	57	THR	0	-0.026	-0.019	46.364	0.047	0.047	0.000	0.000	0.000	0.000
18	A	58	ASP	-1	-0.753	-0.875	49.235	-5.458	-5.458	0.000	0.000	0.000	0.000
19	A	59	ARG	1	0.832	0.911	52.429	5.282	5.282	0.000	0.000	0.000	0.000
20	A	60	ASN	0	-0.119	-0.081	54.873	0.073	0.073	0.000	0.000	0.000	0.000
21	A	61	ASP	-1	-0.831	-0.905	49.560	-6.125	-6.125	0.000	0.000	0.000	0.000
22	A	62	GLU	-1	-0.782	-0.870	50.822	-5.628	-5.628	0.000	0.000	0.000	0.000
23	A	63	PHE	0	0.013	0.010	45.405	-0.079	-0.079	0.000	0.000	0.000	0.000
24	A	64	LEU	0	-0.067	-0.038	49.503	0.122	0.122	0.000	0.000	0.000	0.000
25	A	65	ALA	0	-0.020	-0.020	45.952	0.034	0.034	0.000	0.000	0.000	0.000
26	A	66	THR	0	-0.015	-0.012	43.595	-0.047	-0.047	0.000	0.000	0.000	0.000
27	A	67	ASN	0	-0.004	0.006	38.482	0.111	0.111	0.000	0.000	0.000	0.000
28	A	68	GLU	-1	-0.833	-0.894	42.017	-6.525	-6.525	0.000	0.000	0.000	0.000
29	A	69	LEU	0	0.017	0.011	36.178	-0.144	-0.144	0.000	0.000	0.000	0.000
30	A	70	VAL	0	-0.036	-0.018	38.839	0.182	0.182	0.000	0.000	0.000	0.000
31	A	71	PHE	0	0.021	-0.001	35.472	-0.224	-0.224	0.000	0.000	0.000	0.000
32	A	72	GLY	0	-0.002	0.000	35.977	0.182	0.182	0.000	0.000	0.000	0.000
33	A	73	VAL	0	-0.045	-0.026	34.979	-0.122	-0.122	0.000	0.000	0.000	0.000
34	A	74	PHE	0	0.003	-0.005	30.662	0.070	0.070	0.000	0.000	0.000	0.000
35	A	75	LEU	0	0.029	0.022	30.950	0.029	0.029	0.000	0.000	0.000	0.000
36	A	76	PRO	0	0.027	0.019	26.225	-0.105	-0.105	0.000	0.000	0.000	0.000
37	A	77	SER	0	0.016	0.010	25.524	0.275	0.275	0.000	0.000	0.000	0.000
38	A	78	GLY	0	0.009	0.003	26.631	-0.250	-0.250	0.000	0.000	0.000	0.000
39	A	79	LEU	0	-0.035	0.003	27.781	-0.126	-0.126	0.000	0.000	0.000	0.000
40	A	80	LYS	1	0.970	0.977	28.861	10.564	10.564	0.000	0.000	0.000	0.000
41	A	81	GLN	0	0.065	0.023	32.351	0.262	0.262	0.000	0.000	0.000	0.000
42	A	82	LYS	1	0.882	0.914	36.012	8.183	8.183	0.000	0.000	0.000	0.000
43	A	83	ASP	-1	-0.776	-0.876	31.875	-9.241	-9.241	0.000	0.000	0.000	0.000
44	A	84	LEU	0	0.011	0.011	34.178	0.080	0.080	0.000	0.000	0.000	0.000
45	A	85	LEU	0	0.010	0.008	35.531	0.158	0.158	0.000	0.000	0.000	0.000
46	A	86	GLU	-1	-0.822	-0.892	37.662	-7.809	-7.809	0.000	0.000	0.000	0.000
47	A	87	LYS	1	0.845	0.903	31.065	9.494	9.494	0.000	0.000	0.000	0.000
48	A	88	ILE	0	-0.004	0.005	37.263	0.092	0.092	0.000	0.000	0.000	0.000
49	A	89	GLU	-1	-0.837	-0.908	39.737	-6.643	-6.643	0.000	0.000	0.000	0.000
50	A	90	ILE	0	-0.032	0.005	37.514	0.176	0.176	0.000	0.000	0.000	0.000
51	A	91	ILE	0	0.020	0.001	36.152	0.137	0.137	0.000	0.000	0.000	0.000
52	A	92	GLN	0	-0.033	-0.039	40.612	0.140	0.140	0.000	0.000	0.000	0.000
53	A	93	LYS	1	0.846	0.911	43.706	7.101	7.101	0.000	0.000	0.000	0.000
54	A	94	PHE	0	-0.025	-0.015	38.700	0.128	0.128	0.000	0.000	0.000	0.000
55	A	95	PHE	0	-0.020	-0.010	40.085	0.052	0.052	0.000	0.000	0.000	0.000
56	A	96	PRO	0	0.024	0.006	45.209	0.000	0.000	0.000	0.000	0.000	0.000
57	A	97	ASN	0	-0.051	-0.015	48.306	0.180	0.180	0.000	0.000	0.000	0.000
58	A	98	PHE	0	-0.010	0.001	44.499	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	99	SER	0	0.050	0.022	46.561	0.091	0.091	0.000	0.000	0.000	0.000
60	A	100	LYS	1	0.946	0.944	44.477	6.529	6.529	0.000	0.000	0.000	0.000
61	A	101	GLU	-1	-0.900	-0.939	43.564	-6.533	-6.533	0.000	0.000	0.000	0.000
62	A	102	THR	0	0.011	0.007	44.070	-0.128	-0.128	0.000	0.000	0.000	0.000
63	A	103	LEU	0	-0.020	-0.006	40.787	-0.150	-0.150	0.000	0.000	0.000	0.000
64	A	104	LEU	0	0.012	0.002	39.030	-0.233	-0.233	0.000	0.000	0.000	0.000
65	A	105	ASN	0	-0.022	-0.015	39.253	-0.213	-0.213	0.000	0.000	0.000	0.000
66	A	106	ASN	0	-0.020	-0.019	38.617	0.001	0.001	0.000	0.000	0.000	0.000
67	A	107	TYR	0	-0.053	-0.036	30.372	-0.188	-0.188	0.000	0.000	0.000	0.000
68	A	108	GLN	0	-0.073	-0.045	32.074	-0.383	-0.383	0.000	0.000	0.000	0.000
69	A	109	LYS	1	0.934	0.995	35.426	7.713	7.713	0.000	0.000	0.000	0.000
70	A	110	GLU	-1	-0.865	-0.938	35.192	-8.060	-8.060	0.000	0.000	0.000	0.000
71	A	111	ASN	0	-0.056	-0.031	35.469	-0.137	-0.137	0.000	0.000	0.000	0.000
72	A	112	SER	0	0.037	0.016	29.326	-0.147	-0.147	0.000	0.000	0.000	0.000
73	A	113	LEU	0	-0.001	-0.006	27.503	0.295	0.295	0.000	0.000	0.000	0.000
74	A	114	TYR	0	0.047	0.031	25.459	-0.249	-0.249	0.000	0.000	0.000	0.000
75	A	115	ASN	0	0.000	-0.008	22.685	-0.685	-0.685	0.000	0.000	0.000	0.000
76	A	116	HIS	0	0.040	0.027	19.011	0.453	0.453	0.000	0.000	0.000	0.000
77	A	117	ASN	0	-0.035	-0.017	20.063	-0.443	-0.443	0.000	0.000	0.000	0.000
78	A	118	LEU	0	-0.006	0.008	23.713	0.256	0.256	0.000	0.000	0.000	0.000
79	A	119	ILE	0	0.023	0.013	27.375	0.033	0.033	0.000	0.000	0.000	0.000
80	A	120	LYS	1	0.857	0.932	30.934	8.825	8.825	0.000	0.000	0.000	0.000
81	A	121	VAL	0	0.013	0.018	33.985	0.178	0.178	0.000	0.000	0.000	0.000
82	A	122	VAL	0	-0.002	-0.003	36.724	0.269	0.269	0.000	0.000	0.000	0.000
83	A	123	GLY	0	0.021	-0.004	37.375	-0.266	-0.266	0.000	0.000	0.000	0.000
84	A	124	PHE	0	0.000	-0.005	39.083	0.179	0.179	0.000	0.000	0.000	0.000
85	A	125	ILE	0	0.005	0.025	39.016	0.207	0.207	0.000	0.000	0.000	0.000
86	A	126	PRO	0	0.057	0.018	41.681	-0.125	-0.125	0.000	0.000	0.000	0.000
87	A	127	TYR	0	0.054	0.026	38.642	0.005	0.005	0.000	0.000	0.000	0.000
88	A	128	ALA	0	0.022	0.002	42.942	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	129	THR	0	-0.007	-0.005	44.862	0.061	0.061	0.000	0.000	0.000	0.000
90	A	130	MET	0	0.024	0.021	37.870	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	131	GLN	0	-0.016	0.016	41.736	-0.067	-0.067	0.000	0.000	0.000	0.000
92	A	132	PRO	0	0.011	0.013	43.184	-0.051	-0.051	0.000	0.000	0.000	0.000
93	A	133	LEU	0	-0.040	-0.020	41.494	0.004	0.004	0.000	0.000	0.000	0.000
94	A	134	TYR	0	0.073	0.018	32.579	-0.087	-0.087	0.000	0.000	0.000	0.000
95	A	135	ALA	0	0.017	0.006	37.393	-0.175	-0.175	0.000	0.000	0.000	0.000
96	A	136	LYS	1	0.891	0.944	38.359	6.817	6.817	0.000	0.000	0.000	0.000
97	A	137	LEU	0	0.014	0.005	35.744	-0.082	-0.082	0.000	0.000	0.000	0.000
98	A	138	ILE	0	-0.024	0.000	32.231	-0.205	-0.205	0.000	0.000	0.000	0.000
99	A	139	GLN	0	-0.027	-0.008	33.358	-0.229	-0.229	0.000	0.000	0.000	0.000
100	A	140	THR	0	-0.058	-0.027	34.759	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	141	GLN	0	0.026	-0.016	29.712	-0.103	-0.103	0.000	0.000	0.000	0.000
102	A	142	GLY	0	-0.025	0.008	29.104	-0.356	-0.356	0.000	0.000	0.000	0.000
103	A	143	ILE	0	-0.050	-0.026	30.272	0.047	0.047	0.000	0.000	0.000	0.000
104	A	144	PHE	0	0.016	0.020	26.267	-0.050	-0.050	0.000	0.000	0.000	0.000
105	A	145	ALA	0	0.015	0.000	31.500	0.219	0.219	0.000	0.000	0.000	0.000
106	A	146	LEU	0	-0.010	-0.006	28.943	-0.143	-0.143	0.000	0.000	0.000	0.000
107	A	147	PRO	0	0.015	0.011	31.533	0.240	0.240	0.000	0.000	0.000	0.000
108	A	148	LEU	0	-0.037	-0.033	32.975	-0.258	-0.258	0.000	0.000	0.000	0.000
109	A	149	ASP	-1	-0.755	-0.850	35.288	-7.933	-7.933	0.000	0.000	0.000	0.000
110	A	150	LYS	1	0.748	0.870	37.292	6.689	6.689	0.000	0.000	0.000	0.000
111	A	151	ARG	1	0.790	0.872	40.719	7.238	7.238	0.000	0.000	0.000	0.000
112	A	152	TYR	0	0.028	0.000	42.666	0.133	0.133	0.000	0.000	0.000	0.000
113	A	153	TYR	0	0.060	-0.003	45.136	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	154	PRO	0	0.030	0.033	48.789	0.129	0.129	0.000	0.000	0.000	0.000
115	A	155	ASN	0	-0.009	-0.008	51.559	0.233	0.233	0.000	0.000	0.000	0.000
116	A	156	ASN	0	-0.019	-0.010	53.094	0.080	0.080	0.000	0.000	0.000	0.000
117	A	157	ALA	0	0.052	0.025	53.642	-0.073	-0.073	0.000	0.000	0.000	0.000
118	A	158	LEU	0	-0.041	-0.008	55.653	0.048	0.048	0.000	0.000	0.000	0.000
119	A	159	ALA	0	0.057	0.024	55.143	-0.094	-0.094	0.000	0.000	0.000	0.000
120	A	160	SER	0	-0.004	-0.005	53.604	-0.095	-0.095	0.000	0.000	0.000	0.000
121	A	161	HIS	1	0.802	0.879	53.165	5.285	5.285	0.000	0.000	0.000	0.000
122	A	162	VAL	0	-0.021	0.008	52.440	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	163	LEU	0	0.026	0.009	49.748	-0.121	-0.121	0.000	0.000	0.000	0.000
124	A	164	GLY	0	0.008	0.010	48.550	-0.128	-0.128	0.000	0.000	0.000	0.000
125	A	165	TYR	0	0.017	0.004	46.228	-0.037	-0.037	0.000	0.000	0.000	0.000
126	A	166	VAL	0	0.016	0.002	41.169	-0.060	-0.060	0.000	0.000	0.000	0.000
127	A	167	GLY	0	0.005	-0.007	41.523	0.148	0.148	0.000	0.000	0.000	0.000
128	A	168	VAL	0	0.045	0.017	37.123	-0.127	-0.127	0.000	0.000	0.000	0.000
129	A	169	ALA	0	-0.029	0.007	35.175	0.183	0.183	0.000	0.000	0.000	0.000
130	A	170	SER	0	-0.008	-0.021	37.029	-0.079	-0.079	0.000	0.000	0.000	0.000
131	A	171	LEU	0	0.047	-0.004	35.790	-0.123	-0.123	0.000	0.000	0.000	0.000
132	A	172	GLN	0	-0.019	0.009	36.741	-0.109	-0.109	0.000	0.000	0.000	0.000
133	A	173	ASP	-1	-0.761	-0.869	38.015	-7.572	-7.572	0.000	0.000	0.000	0.000
134	A	174	LEU	0	-0.026	-0.006	31.990	-0.112	-0.112	0.000	0.000	0.000	0.000
135	A	175	LYS	1	0.851	0.928	33.211	7.902	7.902	0.000	0.000	0.000	0.000
136	A	176	ASP	-1	-0.901	-0.944	35.363	-7.722	-7.722	0.000	0.000	0.000	0.000
137	A	177	ASP	-1	-0.843	-0.907	34.673	-8.535	-8.535	0.000	0.000	0.000	0.000
138	A	178	GLU	-1	-0.885	-0.933	27.687	-10.623	-10.623	0.000	0.000	0.000	0.000
139	A	179	GLU	-1	-0.777	-0.866	28.699	-10.091	-10.091	0.000	0.000	0.000	0.000
140	A	180	ASN	0	-0.008	-0.019	30.319	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	181	GLN	0	-0.045	-0.022	26.203	-0.177	-0.177	0.000	0.000	0.000	0.000
142	A	182	TYR	0	-0.015	0.002	23.881	-0.268	-0.268	0.000	0.000	0.000	0.000
143	A	183	SER	0	0.004	-0.009	28.544	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	184	GLN	0	-0.020	-0.026	30.038	0.227	0.227	0.000	0.000	0.000	0.000
145	A	185	ILE	0	-0.041	-0.010	34.066	0.294	0.294	0.000	0.000	0.000	0.000
146	A	186	VAL	0	0.012	0.011	36.462	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	187	GLY	0	0.045	0.010	38.941	0.164	0.164	0.000	0.000	0.000	0.000
148	A	188	LYS	1	0.704	0.847	40.710	7.340	7.340	0.000	0.000	0.000	0.000
149	A	189	THR	0	0.023	0.005	45.124	0.075	0.075	0.000	0.000	0.000	0.000
150	A	190	GLY	0	0.047	0.018	47.317	-0.076	-0.076	0.000	0.000	0.000	0.000
151	A	191	ILE	0	0.028	0.013	46.376	-0.125	-0.125	0.000	0.000	0.000	0.000
152	A	192	GLU	-1	-0.724	-0.812	43.122	-7.175	-7.175	0.000	0.000	0.000	0.000
153	A	193	LYS	1	0.836	0.928	42.086	6.951	6.951	0.000	0.000	0.000	0.000
154	A	194	GLU	-1	-0.910	-0.959	43.190	-6.594	-6.594	0.000	0.000	0.000	0.000
155	A	195	TYR	0	-0.025	-0.043	43.052	-0.107	-0.107	0.000	0.000	0.000	0.000
156	A	196	ASN	0	0.048	0.039	37.396	-0.063	-0.063	0.000	0.000	0.000	0.000
157	A	197	LYS	1	0.854	0.888	35.265	8.193	8.193	0.000	0.000	0.000	0.000
158	A	198	LEU	0	-0.045	0.002	36.620	-0.172	-0.172	0.000	0.000	0.000	0.000
159	A	199	LEU	0	-0.015	-0.008	37.871	-0.119	-0.119	0.000	0.000	0.000	0.000
160	A	200	GLN	0	-0.006	0.002	33.378	-0.059	-0.059	0.000	0.000	0.000	0.000
161	A	201	GLY	0	0.016	0.021	33.738	-0.216	-0.216	0.000	0.000	0.000	0.000
162	A	202	LYS	1	0.764	0.860	29.119	9.577	9.577	0.000	0.000	0.000	0.000
163	A	203	VAL	0	0.024	0.000	25.678	0.002	0.002	0.000	0.000	0.000	0.000
164	A	204	GLY	0	0.046	0.025	24.644	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	205	TYR	0	-0.112	-0.105	17.686	-0.042	-0.042	0.000	0.000	0.000	0.000
166	A	206	LYS	1	0.900	0.952	17.274	14.282	14.282	0.000	0.000	0.000	0.000
167	A	207	ILE	0	0.012	0.006	11.902	-0.247	-0.247	0.000	0.000	0.000	0.000
168	A	208	MET	0	0.002	0.018	12.699	0.621	0.621	0.000	0.000	0.000	0.000
169	A	209	ARG	1	0.991	0.996	5.827	27.136	27.136	0.000	0.000	0.000	0.000
170	A	210	VAL	0	0.021	0.016	8.709	1.667	1.667	0.000	0.000	0.000	0.000
171	A	211	ASN	0	-0.014	-0.019	8.370	-2.558	-2.558	0.000	0.000	0.000	0.000
172	A	212	ALA	0	0.037	0.003	9.925	0.130	0.130	0.000	0.000	0.000	0.000
173	A	213	LEU	0	-0.039	-0.007	11.258	0.572	0.572	0.000	0.000	0.000	0.000
174	A	214	ASN	0	-0.041	-0.024	13.120	0.134	0.134	0.000	0.000	0.000	0.000
175	A	215	GLN	0	0.062	0.046	13.997	0.313	0.313	0.000	0.000	0.000	0.000
176	A	216	GLU	-1	-0.837	-0.929	13.088	-16.751	-16.751	0.000	0.000	0.000	0.000
177	A	217	LEU	0	-0.030	-0.011	8.869	-0.061	-0.061	0.000	0.000	0.000	0.000
178	A	218	ALA	0	-0.017	-0.002	10.533	0.827	0.827	0.000	0.000	0.000	0.000
179	A	219	THR	0	-0.004	-0.017	11.886	-0.464	-0.464	0.000	0.000	0.000	0.000
180	A	220	LEU	0	-0.069	-0.037	8.471	-0.459	-0.459	0.000	0.000	0.000	0.000
181	A	221	GLU	-1	-0.799	-0.875	12.846	-15.859	-15.859	0.000	0.000	0.000	0.000
182	A	222	VAL	0	-0.024	-0.025	16.020	0.059	0.059	0.000	0.000	0.000	0.000
183	A	223	VAL	0	0.016	0.031	19.650	0.242	0.242	0.000	0.000	0.000	0.000
184	A	224	LEU	0	0.022	0.004	22.566	0.013	0.013	0.000	0.000	0.000	0.000
185	A	225	PRO	0	0.026	0.025	25.797	0.030	0.030	0.000	0.000	0.000	0.000
186	A	226	SER	0	-0.064	-0.040	28.389	0.090	0.090	0.000	0.000	0.000	0.000
187	A	227	THR	0	0.016	0.001	32.011	0.031	0.031	0.000	0.000	0.000	0.000
188	A	228	ASN	0	-0.019	-0.005	34.551	0.222	0.222	0.000	0.000	0.000	0.000
189	A	229	ASN	0	0.050	0.035	33.854	0.042	0.042	0.000	0.000	0.000	0.000
190	A	230	HIS	0	-0.008	0.002	38.175	-0.058	-0.058	0.000	0.000	0.000	0.000
191	A	231	LEU	0	-0.016	-0.015	41.848	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	232	GLN	0	-0.009	0.002	45.061	0.081	0.081	0.000	0.000	0.000	0.000
193	A	233	LEU	0	-0.028	-0.028	48.647	0.010	0.010	0.000	0.000	0.000	0.000
194	A	234	SER	0	-0.009	-0.037	51.584	0.030	0.030	0.000	0.000	0.000	0.000
195	A	235	LEU	0	-0.030	-0.008	54.258	0.115	0.115	0.000	0.000	0.000	0.000
196	A	236	ASP	-1	-0.685	-0.788	56.329	-5.150	-5.150	0.000	0.000	0.000	0.000
197	A	237	LYS	1	0.756	0.844	55.257	5.582	5.582	0.000	0.000	0.000	0.000
198	A	238	ARG	1	0.796	0.882	58.526	5.090	5.090	0.000	0.000	0.000	0.000
199	A	239	LEU	0	0.027	0.016	62.141	0.075	0.075	0.000	0.000	0.000	0.000
200	A	240	GLN	0	0.073	0.013	58.308	0.044	0.044	0.000	0.000	0.000	0.000
201	A	241	LYS	1	0.918	0.966	58.087	5.256	5.256	0.000	0.000	0.000	0.000
202	A	242	GLU	-1	-0.896	-0.949	63.226	-4.405	-4.405	0.000	0.000	0.000	0.000
203	A	243	ALA	0	-0.031	-0.027	63.525	0.061	0.061	0.000	0.000	0.000	0.000
204	A	244	ASP	-1	-0.798	-0.897	61.010	-5.040	-5.040	0.000	0.000	0.000	0.000
205	A	245	LYS	1	0.799	0.895	64.595	4.483	4.483	0.000	0.000	0.000	0.000
206	A	246	LEU	0	-0.060	-0.035	67.837	0.090	0.090	0.000	0.000	0.000	0.000
207	A	247	PHE	0	-0.049	-0.049	66.561	0.082	0.082	0.000	0.000	0.000	0.000
208	A	248	GLU	-1	-0.814	-0.863	67.599	-4.466	-4.466	0.000	0.000	0.000	0.000
209	A	249	ASN	0	-0.008	-0.001	68.640	0.001	0.001	0.000	0.000	0.000	0.000
210	A	250	LYS	1	0.841	0.934	69.427	4.346	4.346	0.000	0.000	0.000	0.000
211	A	251	ARG	1	0.946	0.990	67.125	4.421	4.421	0.000	0.000	0.000	0.000
212	A	252	GLY	0	0.002	0.005	66.228	0.090	0.090	0.000	0.000	0.000	0.000
213	A	253	ALA	0	0.003	-0.002	63.935	-0.088	-0.088	0.000	0.000	0.000	0.000
214	A	254	ILE	0	-0.029	-0.008	64.264	0.105	0.105	0.000	0.000	0.000	0.000
215	A	255	LEU	0	0.008	0.016	61.237	-0.093	-0.093	0.000	0.000	0.000	0.000
216	A	256	VAL	0	0.019	-0.007	63.044	0.109	0.109	0.000	0.000	0.000	0.000
217	A	257	MET	0	-0.021	0.008	61.013	-0.118	-0.118	0.000	0.000	0.000	0.000
218	A	258	ASP	-1	-0.733	-0.845	61.319	-4.836	-4.836	0.000	0.000	0.000	0.000
219	A	259	ALA	0	-0.002	-0.013	62.322	-0.074	-0.074	0.000	0.000	0.000	0.000
220	A	260	GLU	-1	-0.830	-0.904	63.818	-4.686	-4.686	0.000	0.000	0.000	0.000
221	A	261	ASN	0	-0.042	-0.039	58.274	-0.065	-0.065	0.000	0.000	0.000	0.000
222	A	262	GLY	0	0.025	0.018	58.175	-0.094	-0.094	0.000	0.000	0.000	0.000
223	A	263	GLU	-1	-0.805	-0.888	55.249	-5.579	-5.579	0.000	0.000	0.000	0.000
224	A	264	LEU	0	-0.010	-0.010	56.850	0.130	0.130	0.000	0.000	0.000	0.000
225	A	265	LEU	0	0.020	0.026	57.811	-0.077	-0.077	0.000	0.000	0.000	0.000
226	A	266	VAL	0	-0.057	-0.038	60.104	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	267	ALA	0	-0.004	-0.013	58.032	0.031	0.031	0.000	0.000	0.000	0.000
228	A	268	GLY	0	0.028	0.041	58.927	-0.085	-0.085	0.000	0.000	0.000	0.000
229	A	269	SER	0	-0.047	-0.040	59.499	0.069	0.069	0.000	0.000	0.000	0.000
230	A	270	TYR	0	-0.055	-0.039	60.915	-0.045	-0.045	0.000	0.000	0.000	0.000
231	A	271	PRO	0	0.054	-0.001	62.147	0.069	0.069	0.000	0.000	0.000	0.000
232	A	272	GLU	-1	-0.762	-0.832	57.908	-5.390	-5.390	0.000	0.000	0.000	0.000
233	A	273	TYR	0	-0.023	-0.023	51.968	0.009	0.009	0.000	0.000	0.000	0.000
234	A	274	ASN	0	-0.019	-0.036	53.404	-0.092	-0.092	0.000	0.000	0.000	0.000
235	A	275	LEU	0	0.013	0.011	49.608	-0.045	-0.045	0.000	0.000	0.000	0.000
236	A	276	ASN	0	-0.009	-0.029	48.596	-0.246	-0.246	0.000	0.000	0.000	0.000
237	A	277	ASP	-1	-0.808	-0.878	48.589	-5.858	-5.858	0.000	0.000	0.000	0.000
238	A	278	PHE	0	0.009	-0.002	47.547	0.001	0.001	0.000	0.000	0.000	0.000
239	A	279	VAL	0	-0.038	0.000	43.056	-0.138	-0.138	0.000	0.000	0.000	0.000
240	A	280	GLY	0	-0.046	-0.017	43.052	-0.188	-0.188	0.000	0.000	0.000	0.000
241	A	281	GLY	0	-0.022	0.002	44.355	-0.076	-0.076	0.000	0.000	0.000	0.000
242	A	282	ILE	0	-0.026	-0.004	45.657	0.080	0.080	0.000	0.000	0.000	0.000
243	A	283	SER	0	0.018	0.008	49.459	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	284	GLN	0	0.041	0.003	50.701	0.159	0.159	0.000	0.000	0.000	0.000
245	A	285	ASP	-1	-0.835	-0.913	53.672	-5.257	-5.257	0.000	0.000	0.000	0.000
246	A	286	LYS	1	0.874	0.921	53.863	5.756	5.756	0.000	0.000	0.000	0.000
247	A	287	TRP	0	0.007	-0.005	52.602	0.005	0.005	0.000	0.000	0.000	0.000
248	A	288	GLN	0	-0.016	-0.020	54.987	0.059	0.059	0.000	0.000	0.000	0.000
249	A	289	LYS	1	0.784	0.885	58.350	5.287	5.287	0.000	0.000	0.000	0.000
250	A	290	LEU	0	-0.043	-0.026	54.742	0.067	0.067	0.000	0.000	0.000	0.000
251	A	291	GLN	0	-0.069	-0.026	57.042	-0.076	-0.076	0.000	0.000	0.000	0.000
252	A	292	ASP	-1	-0.796	-0.885	59.088	-5.096	-5.096	0.000	0.000	0.000	0.000
253	A	293	ASP	-1	-0.853	-0.921	62.288	-4.734	-4.734	0.000	0.000	0.000	0.000
254	A	294	ILE	0	0.018	0.010	64.063	-0.030	-0.030	0.000	0.000	0.000	0.000
255	A	295	TYR	0	-0.063	-0.048	65.774	0.045	0.045	0.000	0.000	0.000	0.000
256	A	296	ASN	0	0.031	0.012	60.304	-0.090	-0.090	0.000	0.000	0.000	0.000
257	A	297	PRO	0	0.050	0.024	58.936	-0.016	-0.016	0.000	0.000	0.000	0.000
258	A	298	LEU	0	0.020	0.020	54.550	-0.072	-0.072	0.000	0.000	0.000	0.000
259	A	299	LEU	0	-0.050	-0.011	56.656	-0.077	-0.077	0.000	0.000	0.000	0.000
260	A	300	ASN	0	0.018	0.003	55.402	0.133	0.133	0.000	0.000	0.000	0.000
261	A	301	ARG	1	0.785	0.844	58.394	4.910	4.910	0.000	0.000	0.000	0.000
262	A	302	PHE	0	0.021	-0.012	56.591	0.083	0.083	0.000	0.000	0.000	0.000
263	A	303	ALA	0	-0.001	-0.003	56.885	0.033	0.033	0.000	0.000	0.000	0.000
264	A	304	ASN	0	-0.067	-0.021	54.807	-0.052	-0.052	0.000	0.000	0.000	0.000
265	A	305	ALA	0	0.047	0.031	58.736	0.015	0.015	0.000	0.000	0.000	0.000
266	A	306	LEU	0	-0.045	-0.016	62.484	0.014	0.014	0.000	0.000	0.000	0.000
267	A	307	TYR	0	-0.028	-0.031	65.223	0.029	0.029	0.000	0.000	0.000	0.000
268	A	308	PRO	0	0.027	0.015	69.249	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	309	PRO	0	-0.001	0.023	71.157	0.020	0.020	0.000	0.000	0.000	0.000
270	A	310	GLY	0	0.009	0.008	72.784	0.040	0.040	0.000	0.000	0.000	0.000
271	A	311	SER	0	0.023	-0.030	76.507	0.004	0.004	0.000	0.000	0.000	0.000
272	A	312	VAL	0	-0.008	0.014	72.664	0.033	0.033	0.000	0.000	0.000	0.000
273	A	313	VAL	0	0.035	0.033	73.423	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	314	LYS	1	0.754	0.878	75.636	3.838	3.838	0.000	0.000	0.000	0.000
275	A	315	MET	0	0.023	0.016	75.930	0.036	0.036	0.000	0.000	0.000	0.000
276	A	316	GLY	0	0.046	0.029	75.028	0.005	0.005	0.000	0.000	0.000	0.000
277	A	317	VAL	0	-0.036	-0.017	75.908	0.005	0.005	0.000	0.000	0.000	0.000
278	A	318	GLY	0	0.011	0.002	78.711	0.031	0.031	0.000	0.000	0.000	0.000
279	A	319	LEU	0	-0.036	-0.014	74.797	0.037	0.037	0.000	0.000	0.000	0.000
280	A	320	SER	0	0.032	0.013	77.314	0.028	0.028	0.000	0.000	0.000	0.000
281	A	321	PHE	0	0.006	-0.005	78.924	0.026	0.026	0.000	0.000	0.000	0.000
282	A	322	LEU	0	-0.039	-0.022	81.523	0.033	0.033	0.000	0.000	0.000	0.000
283	A	323	GLU	-1	-0.847	-0.911	76.279	-4.171	-4.171	0.000	0.000	0.000	0.000
284	A	324	ASN	0	-0.077	-0.043	78.223	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	325	LEU	0	0.008	0.018	82.357	0.019	0.019	0.000	0.000	0.000	0.000
286	A	326	HIS	0	0.017	0.016	86.103	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	327	ILE	0	-0.021	0.000	85.624	0.047	0.047	0.000	0.000	0.000	0.000
288	A	328	THR	0	0.002	-0.003	87.346	-0.030	-0.030	0.000	0.000	0.000	0.000
289	A	329	GLU	-1	-0.785	-0.886	85.212	-3.696	-3.696	0.000	0.000	0.000	0.000
290	A	330	ASN	0	-0.005	-0.024	87.090	0.001	0.001	0.000	0.000	0.000	0.000
291	A	331	THR	0	0.004	0.010	90.180	0.051	0.051	0.000	0.000	0.000	0.000
292	A	332	THR	0	-0.003	-0.020	91.235	-0.031	-0.031	0.000	0.000	0.000	0.000
293	A	333	ILE	0	0.004	0.009	90.684	0.033	0.033	0.000	0.000	0.000	0.000
294	A	334	PRO	0	0.037	0.026	94.699	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	335	THR	0	-0.019	-0.017	91.404	-0.023	-0.023	0.000	0.000	0.000	0.000
296	A	336	PRO	0	0.013	0.009	94.377	0.008	0.008	0.000	0.000	0.000	0.000
297	A	337	PRO	0	0.026	-0.004	94.076	-0.041	-0.041	0.000	0.000	0.000	0.000
298	A	338	PHE	0	-0.044	-0.022	92.692	-0.042	-0.042	0.000	0.000	0.000	0.000
299	A	339	ILE	0	0.022	0.024	90.353	0.038	0.038	0.000	0.000	0.000	0.000
300	A	340	GLU	-1	-0.798	-0.889	93.522	-3.326	-3.326	0.000	0.000	0.000	0.000
301	A	341	VAL	0	0.010	0.009	90.242	0.008	0.008	0.000	0.000	0.000	0.000
302	A	342	GLY	0	0.059	0.027	93.367	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	343	LYS	1	0.918	0.977	90.499	3.535	3.535	0.000	0.000	0.000	0.000
304	A	344	HIS	0	-0.002	-0.010	89.430	-0.033	-0.033	0.000	0.000	0.000	0.000
305	A	345	LYS	1	0.837	0.893	92.131	3.306	3.306	0.000	0.000	0.000	0.000
306	A	346	PHE	0	0.005	0.018	85.919	-0.034	-0.034	0.000	0.000	0.000	0.000
307	A	347	ARG	1	0.949	0.964	88.973	3.467	3.467	0.000	0.000	0.000	0.000
308	A	348	ASP	-1	-0.731	-0.848	88.233	-3.609	-3.609	0.000	0.000	0.000	0.000
309	A	349	TRP	0	-0.052	-0.022	85.903	0.041	0.041	0.000	0.000	0.000	0.000
310	A	350	LYS	1	0.928	0.960	87.864	3.524	3.524	0.000	0.000	0.000	0.000
311	A	351	LYS	1	0.983	0.981	91.271	3.256	3.256	0.000	0.000	0.000	0.000
312	A	352	THR	0	0.016	0.009	94.657	0.038	0.038	0.000	0.000	0.000	0.000
313	A	353	GLY	0	-0.020	0.013	93.594	0.027	0.027	0.000	0.000	0.000	0.000
314	A	354	HIS	1	0.844	0.913	89.694	3.505	3.505	0.000	0.000	0.000	0.000
315	A	355	GLY	0	0.045	0.041	94.101	0.004	0.004	0.000	0.000	0.000	0.000
316	A	356	ASN	0	0.033	0.007	95.646	-0.034	-0.034	0.000	0.000	0.000	0.000
317	A	357	SER	0	0.006	0.016	91.007	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	358	ASN	0	0.057	0.048	90.427	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	359	LEU	0	0.048	0.032	82.858	-0.019	-0.019	0.000	0.000	0.000	0.000
320	A	360	TYR	0	0.033	0.009	85.326	-0.045	-0.045	0.000	0.000	0.000	0.000
321	A	361	LYS	1	0.854	0.928	86.263	3.370	3.370	0.000	0.000	0.000	0.000
322	A	362	ALA	0	-0.012	-0.010	86.493	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	363	ILE	0	-0.014	-0.002	81.036	-0.034	-0.034	0.000	0.000	0.000	0.000
324	A	364	ARG	1	0.782	0.866	83.667	3.509	3.509	0.000	0.000	0.000	0.000
325	A	365	GLU	-1	-0.797	-0.932	85.458	-3.495	-3.495	0.000	0.000	0.000	0.000
326	A	366	SER	0	-0.020	-0.019	82.812	-0.019	-0.019	0.000	0.000	0.000	0.000
327	A	367	VAL	0	-0.015	0.018	84.560	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	368	ASP	-1	-0.784	-0.880	84.376	-3.795	-3.795	0.000	0.000	0.000	0.000
329	A	369	VAL	0	0.011	-0.007	86.432	-0.015	-0.015	0.000	0.000	0.000	0.000
330	A	370	TYR	0	-0.018	-0.005	86.165	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	371	PHE	0	0.021	-0.010	82.463	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	372	TYR	0	-0.048	-0.050	84.571	-0.028	-0.028	0.000	0.000	0.000	0.000
333	A	373	LYS	1	0.889	0.941	87.067	3.385	3.385	0.000	0.000	0.000	0.000
334	A	374	PHE	0	0.068	0.038	86.306	0.009	0.009	0.000	0.000	0.000	0.000
335	A	375	GLY	0	-0.003	-0.002	84.151	-0.035	-0.035	0.000	0.000	0.000	0.000
336	A	376	LEU	0	-0.077	-0.051	85.080	-0.022	-0.022	0.000	0.000	0.000	0.000
337	A	377	GLU	-1	-0.918	-0.952	87.481	-3.543	-3.543	0.000	0.000	0.000	0.000
338	A	378	ILE	0	-0.047	-0.010	80.862	-0.020	-0.020	0.000	0.000	0.000	0.000
339	A	379	SER	0	0.019	0.007	80.553	-0.010	-0.010	0.000	0.000	0.000	0.000
340	A	380	ILE	0	0.031	0.000	76.584	-0.033	-0.033	0.000	0.000	0.000	0.000
341	A	381	GLU	-1	-0.911	-0.929	74.800	-4.248	-4.248	0.000	0.000	0.000	0.000
342	A	382	LYS	1	0.924	0.956	75.206	3.924	3.924	0.000	0.000	0.000	0.000
343	A	383	LEU	0	0.004	0.016	76.249	-0.031	-0.031	0.000	0.000	0.000	0.000
344	A	384	SER	0	-0.009	-0.034	72.587	-0.056	-0.056	0.000	0.000	0.000	0.000
345	A	385	LYS	1	0.865	0.924	71.546	4.290	4.290	0.000	0.000	0.000	0.000
346	A	386	THR	0	0.013	0.006	71.342	-0.045	-0.045	0.000	0.000	0.000	0.000
347	A	387	LEU	0	-0.026	-0.025	72.150	-0.040	-0.040	0.000	0.000	0.000	0.000
348	A	388	ARG	1	0.820	0.889	64.475	4.733	4.733	0.000	0.000	0.000	0.000
349	A	389	GLU	-1	-0.824	-0.887	67.311	-4.518	-4.518	0.000	0.000	0.000	0.000
350	A	390	VAL	0	-0.073	-0.039	67.790	-0.039	-0.039	0.000	0.000	0.000	0.000
351	A	391	GLY	0	0.045	0.014	65.597	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	392	PHE	0	-0.026	-0.024	65.313	-0.053	-0.053	0.000	0.000	0.000	0.000
353	A	393	GLY	0	-0.007	-0.007	66.003	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	394	GLU	-1	-0.832	-0.894	60.789	-5.097	-5.097	0.000	0.000	0.000	0.000
355	A	395	LYS	1	0.876	0.939	53.985	5.749	5.749	0.000	0.000	0.000	0.000
356	A	396	THR	0	-0.057	-0.050	59.152	0.017	0.017	0.000	0.000	0.000	0.000
357	A	397	GLY	0	-0.071	-0.056	55.516	0.009	0.009	0.000	0.000	0.000	0.000
358	A	398	VAL	0	-0.021	0.001	54.334	-0.064	-0.064	0.000	0.000	0.000	0.000
359	A	399	ASP	-1	-0.692	-0.816	49.592	-6.030	-6.030	0.000	0.000	0.000	0.000
360	A	400	LEU	0	-0.041	-0.030	50.376	-0.026	-0.026	0.000	0.000	0.000	0.000
361	A	401	PRO	0	0.054	0.040	47.869	0.060	0.060	0.000	0.000	0.000	0.000
362	A	402	ASN	0	-0.046	-0.033	50.340	0.053	0.053	0.000	0.000	0.000	0.000
363	A	403	GLU	-1	-0.743	-0.834	52.897	-5.311	-5.311	0.000	0.000	0.000	0.000
364	A	404	PHE	0	-0.013	-0.005	55.941	-0.025	-0.025	0.000	0.000	0.000	0.000
365	A	405	VAL	0	0.007	0.016	58.984	0.022	0.022	0.000	0.000	0.000	0.000
366	A	406	GLY	0	0.030	0.016	61.251	0.020	0.020	0.000	0.000	0.000	0.000
367	A	407	ILE	0	-0.063	-0.039	65.011	-0.026	-0.026	0.000	0.000	0.000	0.000
368	A	408	VAL	0	0.011	0.012	67.926	0.068	0.068	0.000	0.000	0.000	0.000
369	A	409	PRO	0	-0.058	-0.008	70.609	-0.021	-0.021	0.000	0.000	0.000	0.000
370	A	410	ASP	-1	-0.767	-0.904	71.203	-4.393	-4.393	0.000	0.000	0.000	0.000
371	A	411	ASN	0	0.047	-0.003	74.274	0.010	0.010	0.000	0.000	0.000	0.000
372	A	412	LEU	0	0.044	0.031	71.136	0.006	0.006	0.000	0.000	0.000	0.000
373	A	413	TRP	0	-0.013	-0.012	68.002	-0.010	-0.010	0.000	0.000	0.000	0.000
374	A	414	LYS	1	0.790	0.873	71.030	4.004	4.004	0.000	0.000	0.000	0.000
375	A	415	LEU	0	0.008	0.008	74.001	-0.010	-0.010	0.000	0.000	0.000	0.000
376	A	416	LYS	1	0.951	0.977	63.932	4.885	4.885	0.000	0.000	0.000	0.000
377	A	417	ARG	1	0.875	0.955	66.992	4.573	4.573	0.000	0.000	0.000	0.000
378	A	418	PHE	0	-0.013	-0.031	70.570	-0.018	-0.018	0.000	0.000	0.000	0.000
379	A	419	ASN	0	-0.042	-0.004	72.223	0.043	0.043	0.000	0.000	0.000	0.000
380	A	420	GLN	0	0.009	0.003	75.630	0.079	0.079	0.000	0.000	0.000	0.000
381	A	421	ASP	-1	-0.834	-0.912	78.044	-3.975	-3.975	0.000	0.000	0.000	0.000
382	A	422	TRP	0	-0.036	-0.026	75.603	-0.013	-0.013	0.000	0.000	0.000	0.000
383	A	423	ARG	1	0.861	0.911	80.455	3.913	3.913	0.000	0.000	0.000	0.000
384	A	424	VAL	0	0.078	0.030	83.006	-0.030	-0.030	0.000	0.000	0.000	0.000
385	A	425	GLY	0	0.013	-0.010	84.477	-0.013	-0.013	0.000	0.000	0.000	0.000
386	A	426	ASP	-1	-0.737	-0.829	79.422	-3.958	-3.958	0.000	0.000	0.000	0.000
387	A	427	THR	0	0.037	0.039	79.923	-0.070	-0.070	0.000	0.000	0.000	0.000
388	A	428	LEU	0	-0.033	0.004	81.145	-0.020	-0.020	0.000	0.000	0.000	0.000
389	A	429	ILE	0	-0.007	-0.008	79.267	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	430	THR	0	-0.004	-0.013	75.702	-0.055	-0.055	0.000	0.000	0.000	0.000
391	A	431	ALA	0	-0.001	-0.005	77.766	-0.039	-0.039	0.000	0.000	0.000	0.000
392	A	432	ILE	0	-0.033	-0.016	80.171	0.020	0.020	0.000	0.000	0.000	0.000
393	A	433	GLY	0	-0.003	0.009	75.914	-0.011	-0.011	0.000	0.000	0.000	0.000
394	A	434	GLN	0	0.010	-0.018	75.463	-0.079	-0.079	0.000	0.000	0.000	0.000
395	A	435	GLY	0	0.053	0.025	76.686	-0.005	-0.005	0.000	0.000	0.000	0.000
396	A	436	SER	0	-0.053	-0.050	73.082	-0.020	-0.020	0.000	0.000	0.000	0.000
397	A	437	PHE	0	-0.029	0.003	70.773	-0.052	-0.052	0.000	0.000	0.000	0.000
398	A	438	LEU	0	-0.045	-0.020	67.730	0.024	0.024	0.000	0.000	0.000	0.000
399	A	439	ALA	0	0.032	0.015	66.668	-0.024	-0.024	0.000	0.000	0.000	0.000
400	A	440	THR	0	0.069	0.039	61.311	0.037	0.037	0.000	0.000	0.000	0.000
401	A	441	PRO	0	-0.031	-0.027	63.727	0.050	0.050	0.000	0.000	0.000	0.000
402	A	442	LEU	0	0.058	0.034	58.361	0.047	0.047	0.000	0.000	0.000	0.000
403	A	443	GLN	0	0.006	0.001	62.866	0.062	0.062	0.000	0.000	0.000	0.000
404	A	444	VAL	0	-0.027	-0.011	64.887	0.056	0.056	0.000	0.000	0.000	0.000
405	A	445	LEU	0	-0.033	-0.004	62.766	0.058	0.058	0.000	0.000	0.000	0.000
406	A	446	ALA	0	0.032	0.011	63.224	0.031	0.031	0.000	0.000	0.000	0.000
407	A	447	TYR	0	-0.012	-0.016	65.208	0.058	0.058	0.000	0.000	0.000	0.000
408	A	448	THR	0	-0.016	-0.035	68.661	0.068	0.068	0.000	0.000	0.000	0.000
409	A	449	GLY	0	0.021	0.014	66.916	0.044	0.044	0.000	0.000	0.000	0.000
410	A	450	LEU	0	-0.010	0.022	67.649	0.023	0.023	0.000	0.000	0.000	0.000
411	A	451	ILE	0	-0.042	-0.027	69.068	0.057	0.057	0.000	0.000	0.000	0.000
412	A	452	ALA	0	-0.014	-0.006	70.467	0.063	0.063	0.000	0.000	0.000	0.000
413	A	453	THR	0	-0.013	-0.021	67.195	0.045	0.045	0.000	0.000	0.000	0.000
414	A	454	GLY	0	-0.050	-0.020	70.146	0.001	0.001	0.000	0.000	0.000	0.000
415	A	455	LYS	1	0.842	0.901	65.042	4.721	4.721	0.000	0.000	0.000	0.000
416	A	456	LEU	0	0.007	0.005	63.060	0.025	0.025	0.000	0.000	0.000	0.000
417	A	457	ALA	0	0.043	0.017	61.139	-0.079	-0.079	0.000	0.000	0.000	0.000
418	A	458	THR	0	-0.027	-0.010	55.540	0.079	0.079	0.000	0.000	0.000	0.000
419	A	459	PRO	0	0.012	0.001	58.003	-0.029	-0.029	0.000	0.000	0.000	0.000
420	A	460	HIS	1	0.777	0.893	53.043	5.570	5.570	0.000	0.000	0.000	0.000
421	A	461	PHE	0	0.039	0.002	52.077	0.107	0.107	0.000	0.000	0.000	0.000
422	A	462	ALA	0	0.030	0.035	48.370	0.006	0.006	0.000	0.000	0.000	0.000
423	A	463	ILE	0	0.009	0.013	50.348	0.059	0.059	0.000	0.000	0.000	0.000
424	A	464	ASN	0	-0.014	-0.011	44.975	0.120	0.120	0.000	0.000	0.000	0.000
425	A	465	ASN	0	-0.013	0.010	48.729	-0.065	-0.065	0.000	0.000	0.000	0.000
426	A	466	LYS	1	0.982	0.983	50.085	5.970	5.970	0.000	0.000	0.000	0.000
427	A	467	GLN	0	-0.016	-0.012	51.915	0.094	0.094	0.000	0.000	0.000	0.000
428	A	468	PRO	0	-0.030	0.000	54.514	0.085	0.085	0.000	0.000	0.000	0.000
429	A	469	LEU	0	-0.023	-0.012	57.484	0.020	0.020	0.000	0.000	0.000	0.000
430	A	470	LYS	1	0.915	0.957	57.566	5.349	5.349	0.000	0.000	0.000	0.000
431	A	471	ASP	-1	-0.816	-0.903	62.095	-4.552	-4.552	0.000	0.000	0.000	0.000
432	A	472	PRO	0	0.007	0.018	65.394	0.004	0.004	0.000	0.000	0.000	0.000
433	A	473	LEU	0	0.018	0.026	67.187	0.066	0.066	0.000	0.000	0.000	0.000
434	A	474	ASN	0	0.026	0.019	70.820	0.028	0.028	0.000	0.000	0.000	0.000
435	A	475	SER	0	0.042	-0.008	73.441	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	476	PHE	0	0.005	0.013	75.959	0.035	0.035	0.000	0.000	0.000	0.000
437	A	477	GLN	0	0.014	-0.015	73.284	-0.006	-0.006	0.000	0.000	0.000	0.000
438	A	478	LYS	1	0.872	0.907	69.354	4.516	4.516	0.000	0.000	0.000	0.000
439	A	479	LYS	1	0.949	0.985	75.420	3.811	3.811	0.000	0.000	0.000	0.000
440	A	480	LYS	1	0.836	0.910	79.038	3.800	3.800	0.000	0.000	0.000	0.000
441	A	481	LEU	0	0.012	0.010	73.030	0.029	0.029	0.000	0.000	0.000	0.000
442	A	482	GLN	0	-0.010	0.007	77.584	-0.029	-0.029	0.000	0.000	0.000	0.000
443	A	483	ALA	0	0.013	0.008	79.942	0.025	0.025	0.000	0.000	0.000	0.000
444	A	484	LEU	0	-0.017	-0.005	77.449	0.021	0.021	0.000	0.000	0.000	0.000
445	A	485	ARG	1	0.914	0.957	74.652	4.170	4.170	0.000	0.000	0.000	0.000
446	A	486	VAL	0	0.012	0.017	78.874	0.007	0.007	0.000	0.000	0.000	0.000
447	A	487	GLY	0	0.046	0.016	82.553	0.028	0.028	0.000	0.000	0.000	0.000
448	A	488	MET	0	-0.018	-0.020	74.402	0.008	0.008	0.000	0.000	0.000	0.000
449	A	489	TYR	0	0.032	0.033	80.014	0.008	0.008	0.000	0.000	0.000	0.000
450	A	490	GLU	-1	-0.828	-0.895	81.547	-3.581	-3.581	0.000	0.000	0.000	0.000
451	A	491	VAL	0	-0.043	-0.021	80.768	0.034	0.034	0.000	0.000	0.000	0.000
452	A	492	CYS	0	-0.075	-0.045	75.758	-0.065	-0.065	0.000	0.000	0.000	0.000
453	A	493	ASN	0	-0.075	-0.040	81.096	0.018	0.018	0.000	0.000	0.000	0.000
454	A	494	HIS	0	-0.006	0.007	84.994	0.029	0.029	0.000	0.000	0.000	0.000
455	A	495	LYS	1	0.967	0.981	87.856	3.357	3.357	0.000	0.000	0.000	0.000
456	A	496	ASP	-1	-0.847	-0.914	90.322	-3.443	-3.443	0.000	0.000	0.000	0.000
457	A	497	GLY	0	-0.032	-0.002	86.056	-0.019	-0.019	0.000	0.000	0.000	0.000
458	A	498	THR	0	-0.058	-0.029	82.575	-0.020	-0.020	0.000	0.000	0.000	0.000
459	A	499	ALA	0	0.036	0.017	80.714	-0.015	-0.015	0.000	0.000	0.000	0.000
460	A	500	TYR	0	0.027	0.059	82.767	0.003	0.003	0.000	0.000	0.000	0.000
461	A	501	HIS	0	-0.039	-0.038	84.443	0.023	0.023	0.000	0.000	0.000	0.000
462	A	502	SER	0	-0.020	-0.008	81.470	0.011	0.011	0.000	0.000	0.000	0.000
463	A	503	THR	0	-0.019	-0.029	78.715	-0.049	-0.049	0.000	0.000	0.000	0.000
464	A	504	ARG	1	0.863	0.930	80.871	3.605	3.605	0.000	0.000	0.000	0.000
465	A	505	GLY	0	0.042	0.013	81.266	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	506	SER	0	-0.043	-0.025	77.413	-0.056	-0.056	0.000	0.000	0.000	0.000
467	A	507	LYS	1	0.929	0.976	76.226	4.068	4.068	0.000	0.000	0.000	0.000
468	A	508	ILE	0	-0.003	0.008	74.574	0.005	0.005	0.000	0.000	0.000	0.000
469	A	509	THR	0	-0.023	-0.015	77.660	0.007	0.007	0.000	0.000	0.000	0.000
470	A	510	LEU	0	0.002	0.002	74.787	-0.065	-0.065	0.000	0.000	0.000	0.000
471	A	511	ALA	0	0.025	0.015	76.322	0.072	0.072	0.000	0.000	0.000	0.000
472	A	513	LYS	1	0.867	0.925	76.126	3.995	3.995	0.000	0.000	0.000	0.000
473	A	514	THR	0	0.027	0.025	76.063	-0.056	-0.056	0.000	0.000	0.000	0.000
474	A	515	GLY	0	0.046	0.018	76.222	0.020	0.020	0.000	0.000	0.000	0.000
475	A	516	THR	0	-0.077	-0.065	77.139	0.025	0.025	0.000	0.000	0.000	0.000
476	A	517	ALA	0	0.015	0.029	74.664	0.019	0.019	0.000	0.000	0.000	0.000
477	A	518	GLN	0	0.007	0.000	76.707	0.004	0.004	0.000	0.000	0.000	0.000
478	A	519	VAL	0	-0.002	0.017	74.095	-0.041	-0.041	0.000	0.000	0.000	0.000
479	A	533	LYS	1	0.827	0.882	84.548	3.549	3.549	0.000	0.000	0.000	0.000
480	A	534	ASP	-1	-0.832	-0.899	85.195	-3.579	-3.579	0.000	0.000	0.000	0.000
481	A	535	MET	0	0.000	0.024	81.810	0.006	0.006	0.000	0.000	0.000	0.000
482	A	536	GLU	-1	-0.718	-0.867	78.150	-4.104	-4.104	0.000	0.000	0.000	0.000
483	A	537	TYR	0	-0.012	-0.012	72.400	-0.028	-0.028	0.000	0.000	0.000	0.000
484	A	538	PHE	0	0.023	-0.019	70.819	-0.031	-0.031	0.000	0.000	0.000	0.000
485	A	539	HIS	0	-0.001	0.002	75.761	-0.007	-0.007	0.000	0.000	0.000	0.000
486	A	540	ARG	1	0.770	0.889	78.018	3.911	3.911	0.000	0.000	0.000	0.000
487	A	541	SER	0	0.011	0.012	77.033	-0.047	-0.047	0.000	0.000	0.000	0.000
488	A	542	HIS	0	0.069	0.040	71.982	0.010	0.010	0.000	0.000	0.000	0.000
489	A	543	ALA	0	-0.066	-0.019	74.140	0.065	0.065	0.000	0.000	0.000	0.000
490	A	544	TRP	0	0.064	0.019	67.838	-0.070	-0.070	0.000	0.000	0.000	0.000
491	A	545	ILE	0	-0.029	-0.024	72.839	0.085	0.085	0.000	0.000	0.000	0.000
492	A	546	THR	0	-0.011	0.016	70.057	-0.065	-0.065	0.000	0.000	0.000	0.000
493	A	547	ALA	0	0.006	-0.010	71.553	0.085	0.085	0.000	0.000	0.000	0.000
494	A	548	PHE	0	0.030	0.011	71.108	-0.073	-0.073	0.000	0.000	0.000	0.000
495	A	549	LEU	0	-0.026	0.007	70.144	0.079	0.079	0.000	0.000	0.000	0.000
496	A	550	PRO	0	0.077	0.030	71.183	-0.075	-0.075	0.000	0.000	0.000	0.000
497	A	551	TYR	0	-0.029	-0.027	74.503	-0.027	-0.027	0.000	0.000	0.000	0.000
498	A	552	GLU	-1	-0.809	-0.897	77.155	-3.980	-3.980	0.000	0.000	0.000	0.000
499	A	553	LYS	1	0.841	0.914	68.849	4.509	4.509	0.000	0.000	0.000	0.000
500	A	554	PRO	0	-0.029	0.003	71.746	-0.048	-0.048	0.000	0.000	0.000	0.000
501	A	555	LYS	1	0.801	0.892	63.425	4.808	4.808	0.000	0.000	0.000	0.000
502	A	556	TYR	0	-0.015	-0.018	64.232	-0.107	-0.107	0.000	0.000	0.000	0.000
503	A	557	ALA	0	0.015	0.006	66.612	0.088	0.088	0.000	0.000	0.000	0.000
504	A	558	ILE	0	0.006	-0.002	66.729	-0.064	-0.064	0.000	0.000	0.000	0.000
505	A	559	THR	0	-0.026	-0.012	66.995	0.072	0.072	0.000	0.000	0.000	0.000
506	A	560	ILE	0	-0.010	0.007	67.595	-0.060	-0.060	0.000	0.000	0.000	0.000
507	A	561	LEU	0	-0.003	0.010	67.085	0.062	0.062	0.000	0.000	0.000	0.000
508	A	562	VAL	0	-0.013	-0.007	69.213	-0.040	-0.040	0.000	0.000	0.000	0.000
509	A	563	GLU	-1	-0.758	-0.849	66.882	-4.638	-4.638	0.000	0.000	0.000	0.000
510	A	564	HIS	1	0.826	0.907	71.458	4.296	4.296	0.000	0.000	0.000	0.000
511	A	565	GLY	0	0.009	0.008	74.615	0.045	0.045	0.000	0.000	0.000	0.000
512	A	566	GLU	-1	-0.860	-0.920	76.005	-3.821	-3.821	0.000	0.000	0.000	0.000
513	A	567	GLY	0	0.045	0.018	78.782	0.062	0.062	0.000	0.000	0.000	0.000
514	A	568	GLY	0	0.033	0.011	77.202	-0.012	-0.012	0.000	0.000	0.000	0.000
515	A	569	SER	0	-0.032	-0.035	78.114	-0.020	-0.020	0.000	0.000	0.000	0.000
516	A	570	LYS	1	0.826	0.915	79.299	3.920	3.920	0.000	0.000	0.000	0.000
517	A	571	LEU	0	0.009	0.007	73.246	-0.020	-0.020	0.000	0.000	0.000	0.000
518	A	572	GLY	0	0.038	0.019	75.749	-0.045	-0.045	0.000	0.000	0.000	0.000
519	A	573	GLY	0	0.054	0.017	77.254	-0.019	-0.019	0.000	0.000	0.000	0.000
520	A	574	LEU	0	-0.057	-0.024	72.140	-0.010	-0.010	0.000	0.000	0.000	0.000
521	A	575	LEU	0	0.059	0.031	72.502	-0.042	-0.042	0.000	0.000	0.000	0.000
522	A	576	VAL	0	0.012	0.025	73.521	-0.035	-0.035	0.000	0.000	0.000	0.000
523	A	577	LYS	1	0.873	0.956	72.698	4.151	4.151	0.000	0.000	0.000	0.000
524	A	578	MET	0	0.044	0.035	66.196	-0.036	-0.036	0.000	0.000	0.000	0.000
525	A	579	SER	0	-0.006	-0.024	69.838	-0.020	-0.020	0.000	0.000	0.000	0.000
526	A	580	ASN	0	-0.021	-0.037	72.095	0.003	0.003	0.000	0.000	0.000	0.000
527	A	581	LYS	1	0.815	0.916	67.249	4.476	4.476	0.000	0.000	0.000	0.000
528	A	582	LEU	0	0.022	0.005	65.731	-0.045	-0.045	0.000	0.000	0.000	0.000
529	A	583	TYR	0	-0.013	-0.009	68.715	-0.013	-0.013	0.000	0.000	0.000	0.000
530	A	584	GLU	-1	-0.880	-0.932	69.610	-4.445	-4.445	0.000	0.000	0.000	0.000
531	A	585	LEU	0	-0.035	-0.022	64.290	-0.027	-0.027	0.000	0.000	0.000	0.000
532	A	586	GLY	0	0.002	0.011	66.019	-0.065	-0.065	0.000	0.000	0.000	0.000
533	A	587	TYR	0	-0.023	-0.028	61.003	-0.036	-0.036	0.000	0.000	0.000	0.000
534	A	588	LEU	0	-0.026	0.004	66.856	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:ARG)