FMO DATABASE

FMODB ID: QNVQY

Calculation Name: 3BF0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BF0

Chain ID: A

ChEMBL ID:

UniProt ID: P08395

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptH
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	474
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8016260.283114
FMO2-HF: Nuclear repulsion	7839054.091978
FMO2-HF: Total energy	-177206.191136
FMO2-MP2: Total energy	-177729.967854

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:56:ARG)

Summations of interaction energy for fragment #1(A:56: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.
-101.237	-94.572	5.858	-5.288	-7.234	-0.046

Interaction energy analysis for fragmet #1(A:56:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.886 / q_NPA : 0.927

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	58	ALA	0	0.015	0.014	3.748	-3.234	-1.325	-0.019	-1.033	-0.857	-0.002
4	A	59	LEU	0	0.006	0.015	6.937	-0.353	-0.353	0.000	0.000	0.000	0.000
5	A	60	LEU	0	-0.027	-0.023	9.259	0.814	0.814	0.000	0.000	0.000	0.000
6	A	61	LEU	0	0.005	-0.007	12.388	0.660	0.660	0.000	0.000	0.000	0.000
7	A	62	ASP	-1	-0.841	-0.916	15.570	-15.445	-15.445	0.000	0.000	0.000	0.000
8	A	63	ILE	0	-0.029	-0.006	17.928	0.430	0.430	0.000	0.000	0.000	0.000
9	A	64	SER	0	0.011	-0.013	20.431	0.367	0.367	0.000	0.000	0.000	0.000
10	A	65	GLY	0	-0.020	0.000	23.425	0.114	0.114	0.000	0.000	0.000	0.000
11	A	66	VAL	0	0.003	0.003	26.718	-0.129	-0.129	0.000	0.000	0.000	0.000
12	A	67	ILE	0	-0.037	-0.021	23.349	-0.361	-0.361	0.000	0.000	0.000	0.000
13	A	68	VAL	0	0.011	0.012	26.885	0.379	0.379	0.000	0.000	0.000	0.000
14	A	69	ASP	-1	-0.820	-0.914	27.527	-9.875	-9.875	0.000	0.000	0.000	0.000
15	A	70	LYS	1	0.914	0.954	28.235	8.588	8.588	0.000	0.000	0.000	0.000
16	A	71	PRO	0	0.034	0.034	26.435	0.357	0.357	0.000	0.000	0.000	0.000
17	A	92	LEU	0	0.021	0.013	22.355	-0.060	-0.060	0.000	0.000	0.000	0.000
18	A	93	GLN	0	-0.039	-0.035	23.981	0.118	0.118	0.000	0.000	0.000	0.000
19	A	94	GLU	-1	-0.896	-0.941	27.268	-9.175	-9.175	0.000	0.000	0.000	0.000
20	A	95	ASN	0	-0.018	0.003	22.339	-0.725	-0.725	0.000	0.000	0.000	0.000
21	A	96	SER	0	0.040	0.032	23.446	0.312	0.312	0.000	0.000	0.000	0.000
22	A	97	LEU	0	0.018	0.004	22.625	-0.550	-0.550	0.000	0.000	0.000	0.000
23	A	98	PHE	0	0.033	-0.011	22.606	-0.426	-0.426	0.000	0.000	0.000	0.000
24	A	99	ASP	-1	-0.849	-0.917	19.505	-13.255	-13.255	0.000	0.000	0.000	0.000
25	A	100	ILE	0	-0.014	0.021	18.179	-0.985	-0.985	0.000	0.000	0.000	0.000
26	A	101	VAL	0	0.003	0.006	17.497	-1.000	-1.000	0.000	0.000	0.000	0.000
27	A	102	ASN	0	0.027	-0.005	17.939	-0.709	-0.709	0.000	0.000	0.000	0.000
28	A	103	THR	0	-0.020	-0.014	13.049	-0.991	-0.991	0.000	0.000	0.000	0.000
29	A	104	ILE	0	-0.004	-0.001	13.183	-1.604	-1.604	0.000	0.000	0.000	0.000
30	A	105	ARG	1	0.736	0.818	13.579	12.718	12.718	0.000	0.000	0.000	0.000
31	A	106	GLN	0	0.004	0.019	10.811	0.642	0.642	0.000	0.000	0.000	0.000
32	A	107	ALA	0	-0.004	-0.012	9.466	-1.792	-1.792	0.000	0.000	0.000	0.000
33	A	108	LYS	1	0.938	0.975	9.306	15.629	15.629	0.000	0.000	0.000	0.000
34	A	109	ASP	-1	-0.944	-0.963	10.655	-22.125	-22.125	0.000	0.000	0.000	0.000
35	A	110	ASP	-1	-0.843	-0.896	6.395	-36.344	-36.344	0.000	0.000	0.000	0.000
36	A	111	ARG	1	0.911	0.933	3.530	46.008	46.619	0.008	-0.157	-0.462	-0.001
37	A	112	ASN	0	-0.097	-0.065	2.486	-18.684	-16.486	1.080	-1.219	-2.059	-0.006
38	A	113	ILE	0	0.028	0.045	2.331	-8.721	-8.166	3.921	-2.363	-2.113	-0.031
39	A	114	THR	0	-0.054	-0.047	2.480	-2.362	-1.317	0.868	-0.472	-1.441	-0.006
40	A	115	GLY	0	0.050	0.006	5.153	2.296	2.337	-0.001	-0.003	-0.037	0.000
41	A	116	ILE	0	-0.005	0.014	8.680	-0.710	-0.710	0.000	0.000	0.000	0.000
42	A	117	VAL	0	-0.030	-0.009	10.949	0.715	0.715	0.000	0.000	0.000	0.000
43	A	118	MET	0	-0.019	-0.007	13.341	0.137	0.137	0.000	0.000	0.000	0.000
44	A	119	ASP	-1	-0.897	-0.945	16.882	-13.865	-13.865	0.000	0.000	0.000	0.000
45	A	120	LEU	0	0.024	0.000	18.809	0.241	0.241	0.000	0.000	0.000	0.000
46	A	121	LYS	1	0.964	0.977	21.592	13.186	13.186	0.000	0.000	0.000	0.000
47	A	122	ASN	0	0.004	0.012	23.275	0.871	0.871	0.000	0.000	0.000	0.000
48	A	123	PHE	0	-0.022	0.007	23.517	0.128	0.128	0.000	0.000	0.000	0.000
49	A	124	ALA	0	-0.017	-0.026	25.558	0.169	0.169	0.000	0.000	0.000	0.000
50	A	125	GLY	0	-0.012	0.004	27.834	0.360	0.360	0.000	0.000	0.000	0.000
51	A	126	GLY	0	0.048	0.008	28.643	-0.188	-0.188	0.000	0.000	0.000	0.000
52	A	127	ASP	-1	-0.842	-0.878	29.626	-9.328	-9.328	0.000	0.000	0.000	0.000
53	A	128	GLN	0	0.036	-0.016	30.332	-0.451	-0.451	0.000	0.000	0.000	0.000
54	A	129	PRO	0	-0.024	-0.021	30.172	-0.300	-0.300	0.000	0.000	0.000	0.000
55	A	130	SER	0	0.003	-0.024	27.641	-0.361	-0.361	0.000	0.000	0.000	0.000
56	A	131	MET	0	-0.041	-0.011	25.679	-0.586	-0.586	0.000	0.000	0.000	0.000
57	A	132	GLN	0	0.014	0.022	25.274	-0.296	-0.296	0.000	0.000	0.000	0.000
58	A	133	TYR	0	-0.068	-0.020	24.772	-0.415	-0.415	0.000	0.000	0.000	0.000
59	A	134	ILE	0	0.049	0.005	20.145	-0.461	-0.461	0.000	0.000	0.000	0.000
60	A	135	GLY	0	0.041	0.013	20.853	-0.684	-0.684	0.000	0.000	0.000	0.000
61	A	136	LYS	1	0.775	0.893	21.500	11.062	11.062	0.000	0.000	0.000	0.000
62	A	137	ALA	0	0.064	0.037	18.399	-0.359	-0.359	0.000	0.000	0.000	0.000
63	A	138	LEU	0	0.014	0.001	16.193	-1.116	-1.116	0.000	0.000	0.000	0.000
64	A	139	LYS	1	0.961	0.960	17.294	11.848	11.848	0.000	0.000	0.000	0.000
65	A	140	GLU	-1	-0.815	-0.891	18.116	-15.137	-15.137	0.000	0.000	0.000	0.000
66	A	141	PHE	0	-0.029	-0.023	9.631	-0.958	-0.958	0.000	0.000	0.000	0.000
67	A	142	ARG	1	0.877	0.927	13.491	14.153	14.153	0.000	0.000	0.000	0.000
68	A	143	ASP	-1	-0.936	-0.965	15.264	-15.631	-15.631	0.000	0.000	0.000	0.000
69	A	144	SER	0	-0.162	-0.074	12.127	-0.539	-0.539	0.000	0.000	0.000	0.000
70	A	145	GLY	0	-0.006	-0.006	12.266	-1.371	-1.371	0.000	0.000	0.000	0.000
71	A	146	LYS	1	0.767	0.905	6.970	31.816	31.816	0.000	0.000	0.000	0.000
72	A	147	PRO	0	-0.005	0.013	8.987	2.122	2.122	0.000	0.000	0.000	0.000
73	A	148	VAL	0	0.038	0.022	11.700	-1.059	-1.059	0.000	0.000	0.000	0.000
74	A	149	TYR	0	-0.034	-0.025	11.114	1.779	1.779	0.000	0.000	0.000	0.000
75	A	150	ALA	0	0.027	0.023	15.680	-0.121	-0.121	0.000	0.000	0.000	0.000
76	A	151	VAL	0	-0.023	-0.006	16.859	0.173	0.173	0.000	0.000	0.000	0.000
77	A	152	GLY	0	0.070	0.030	19.572	0.040	0.040	0.000	0.000	0.000	0.000
78	A	153	GLU	-1	-0.959	-0.991	22.804	-11.363	-11.363	0.000	0.000	0.000	0.000
79	A	154	ASN	0	0.012	-0.005	26.004	0.473	0.473	0.000	0.000	0.000	0.000
80	A	155	TYR	0	-0.007	0.008	22.408	-0.479	-0.479	0.000	0.000	0.000	0.000
81	A	156	SER	0	0.061	0.032	28.002	0.286	0.286	0.000	0.000	0.000	0.000
82	A	157	GLN	0	0.118	0.025	29.380	-0.266	-0.266	0.000	0.000	0.000	0.000
83	A	158	GLY	0	0.018	0.014	29.664	-0.119	-0.119	0.000	0.000	0.000	0.000
84	A	159	GLN	0	0.041	0.016	25.375	-0.270	-0.270	0.000	0.000	0.000	0.000
85	A	160	TYR	0	-0.023	-0.013	24.835	-0.442	-0.442	0.000	0.000	0.000	0.000
86	A	161	TYR	0	0.060	0.034	26.009	-0.389	-0.389	0.000	0.000	0.000	0.000
87	A	162	LEU	0	0.025	0.014	21.995	-0.296	-0.296	0.000	0.000	0.000	0.000
88	A	163	ALA	0	0.030	0.010	21.319	-0.531	-0.531	0.000	0.000	0.000	0.000
89	A	164	SER	0	-0.056	-0.027	21.684	-0.501	-0.501	0.000	0.000	0.000	0.000
90	A	165	PHE	0	-0.015	0.005	21.088	0.139	0.139	0.000	0.000	0.000	0.000
91	A	166	ALA	0	-0.032	-0.012	18.053	-0.712	-0.712	0.000	0.000	0.000	0.000
92	A	167	ASN	0	-0.042	-0.028	15.741	-0.140	-0.140	0.000	0.000	0.000	0.000
93	A	168	LYS	1	0.907	0.968	17.593	16.226	16.226	0.000	0.000	0.000	0.000
94	A	169	ILE	0	0.009	0.018	18.772	-0.557	-0.557	0.000	0.000	0.000	0.000
95	A	170	TRP	0	-0.005	-0.012	15.437	0.135	0.135	0.000	0.000	0.000	0.000
96	A	171	LEU	0	0.005	0.012	21.709	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	172	SER	0	0.024	0.036	25.069	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	173	PRO	0	-0.017	-0.027	26.701	0.234	0.234	0.000	0.000	0.000	0.000
99	A	174	GLN	0	-0.021	-0.020	29.639	0.427	0.427	0.000	0.000	0.000	0.000
100	A	175	GLY	0	0.037	0.038	29.209	0.165	0.165	0.000	0.000	0.000	0.000
101	A	176	VAL	0	-0.007	0.007	30.247	0.214	0.214	0.000	0.000	0.000	0.000
102	A	177	VAL	0	-0.019	-0.019	28.497	-0.359	-0.359	0.000	0.000	0.000	0.000
103	A	178	ASP	-1	-0.907	-0.956	31.022	-8.301	-8.301	0.000	0.000	0.000	0.000
104	A	179	LEU	0	-0.054	-0.015	31.513	-0.058	-0.058	0.000	0.000	0.000	0.000
105	A	180	HIS	0	-0.058	-0.043	35.184	0.238	0.238	0.000	0.000	0.000	0.000
106	A	181	GLY	0	-0.003	0.014	37.548	0.252	0.252	0.000	0.000	0.000	0.000
107	A	182	PHE	0	-0.051	-0.015	34.953	-0.187	-0.187	0.000	0.000	0.000	0.000
108	A	183	ALA	0	0.010	-0.001	40.223	0.180	0.180	0.000	0.000	0.000	0.000
109	A	184	THR	0	0.022	0.017	42.499	-0.161	-0.161	0.000	0.000	0.000	0.000
110	A	185	ASN	0	-0.027	-0.033	45.007	0.185	0.185	0.000	0.000	0.000	0.000
111	A	186	GLY	0	0.012	0.015	46.924	-0.094	-0.094	0.000	0.000	0.000	0.000
112	A	187	LEU	0	-0.038	-0.009	49.650	0.088	0.088	0.000	0.000	0.000	0.000
113	A	188	TYR	0	0.016	0.010	52.008	0.005	0.005	0.000	0.000	0.000	0.000
114	A	189	TYR	0	0.011	-0.015	52.895	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	190	LYS	1	0.898	0.986	59.001	4.804	4.804	0.000	0.000	0.000	0.000
116	A	191	SER	0	0.034	-0.007	62.238	0.095	0.095	0.000	0.000	0.000	0.000
117	A	192	LEU	0	-0.055	-0.018	59.208	0.071	0.071	0.000	0.000	0.000	0.000
118	A	193	LEU	0	0.026	0.002	60.316	0.058	0.058	0.000	0.000	0.000	0.000
119	A	194	ASP	-1	-0.815	-0.906	63.822	-4.579	-4.579	0.000	0.000	0.000	0.000
120	A	195	LYS	1	0.815	0.903	64.893	4.761	4.761	0.000	0.000	0.000	0.000
121	A	196	LEU	0	-0.034	-0.016	62.409	0.053	0.053	0.000	0.000	0.000	0.000
122	A	197	LYS	1	0.931	0.976	66.802	4.318	4.318	0.000	0.000	0.000	0.000
123	A	198	VAL	0	-0.007	0.014	63.398	0.030	0.030	0.000	0.000	0.000	0.000
124	A	199	SER	0	-0.040	-0.006	66.691	0.021	0.021	0.000	0.000	0.000	0.000
125	A	200	THR	0	-0.009	-0.021	62.120	-0.070	-0.070	0.000	0.000	0.000	0.000
126	A	201	HIS	0	-0.002	0.006	63.890	0.037	0.037	0.000	0.000	0.000	0.000
127	A	202	VAL	0	0.002	0.000	60.442	-0.095	-0.095	0.000	0.000	0.000	0.000
128	A	203	PHE	0	0.026	0.026	61.426	0.069	0.069	0.000	0.000	0.000	0.000
129	A	204	ARG	1	0.902	0.933	57.069	5.235	5.235	0.000	0.000	0.000	0.000
130	A	205	VAL	0	0.020	0.018	58.932	0.082	0.082	0.000	0.000	0.000	0.000
131	A	206	GLY	0	0.053	0.005	56.670	-0.112	-0.112	0.000	0.000	0.000	0.000
132	A	207	THR	0	-0.035	-0.004	57.458	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	208	TYR	0	0.024	0.012	53.200	0.017	0.017	0.000	0.000	0.000	0.000
134	A	209	LYS	1	0.852	0.974	50.148	5.991	5.991	0.000	0.000	0.000	0.000
135	A	210	SER	0	0.029	0.007	51.460	0.099	0.099	0.000	0.000	0.000	0.000
136	A	211	ALA	0	0.023	0.018	50.493	0.050	0.050	0.000	0.000	0.000	0.000
137	A	212	VAL	0	0.030	0.019	52.391	0.019	0.019	0.000	0.000	0.000	0.000
138	A	213	GLU	-1	-0.819	-0.907	55.346	-5.454	-5.454	0.000	0.000	0.000	0.000
139	A	214	PRO	0	-0.010	0.008	53.222	0.101	0.101	0.000	0.000	0.000	0.000
140	A	215	PHE	0	0.037	0.020	55.265	0.060	0.060	0.000	0.000	0.000	0.000
141	A	216	ILE	0	-0.027	-0.021	59.283	0.100	0.100	0.000	0.000	0.000	0.000
142	A	217	ARG	1	0.775	0.899	58.548	5.278	5.278	0.000	0.000	0.000	0.000
143	A	218	ASP	-1	-0.814	-0.917	59.652	-5.040	-5.040	0.000	0.000	0.000	0.000
144	A	219	ASP	-1	-0.885	-0.936	57.016	-5.295	-5.295	0.000	0.000	0.000	0.000
145	A	220	MET	0	-0.002	0.002	50.054	0.042	0.042	0.000	0.000	0.000	0.000
146	A	221	SER	0	-0.060	-0.065	55.838	0.083	0.083	0.000	0.000	0.000	0.000
147	A	222	PRO	0	0.009	-0.016	56.592	-0.091	-0.091	0.000	0.000	0.000	0.000
148	A	223	ALA	0	0.052	0.024	56.528	-0.076	-0.076	0.000	0.000	0.000	0.000
149	A	224	ALA	0	0.012	0.008	53.291	-0.101	-0.101	0.000	0.000	0.000	0.000
150	A	225	ARG	1	0.959	0.992	52.000	5.684	5.684	0.000	0.000	0.000	0.000
151	A	226	GLU	-1	-0.938	-0.959	51.686	-5.720	-5.720	0.000	0.000	0.000	0.000
152	A	227	ALA	0	0.001	0.002	50.642	-0.125	-0.125	0.000	0.000	0.000	0.000
153	A	228	ASP	-1	-0.832	-0.933	47.696	-6.535	-6.535	0.000	0.000	0.000	0.000
154	A	229	SER	0	-0.075	-0.044	46.672	-0.170	-0.170	0.000	0.000	0.000	0.000
155	A	230	ARG	1	0.948	0.986	46.151	6.522	6.522	0.000	0.000	0.000	0.000
156	A	231	TRP	0	-0.008	-0.014	41.668	-0.260	-0.260	0.000	0.000	0.000	0.000
157	A	232	ILE	0	-0.002	0.009	42.118	-0.224	-0.224	0.000	0.000	0.000	0.000
158	A	233	GLY	0	0.008	0.000	41.922	-0.176	-0.176	0.000	0.000	0.000	0.000
159	A	234	GLU	-1	-0.912	-0.970	41.373	-7.595	-7.595	0.000	0.000	0.000	0.000
160	A	235	LEU	0	-0.003	0.000	37.568	-0.245	-0.245	0.000	0.000	0.000	0.000
161	A	236	TRP	0	0.021	0.033	35.508	-0.336	-0.336	0.000	0.000	0.000	0.000
162	A	237	GLN	0	0.013	0.011	37.262	-0.060	-0.060	0.000	0.000	0.000	0.000
163	A	238	ASN	0	-0.034	-0.019	35.247	-0.207	-0.207	0.000	0.000	0.000	0.000
164	A	239	TYR	0	-0.005	-0.015	30.751	-0.359	-0.359	0.000	0.000	0.000	0.000
165	A	240	LEU	0	-0.026	-0.013	32.695	-0.315	-0.315	0.000	0.000	0.000	0.000
166	A	241	ASN	0	0.061	0.019	33.448	-0.198	-0.198	0.000	0.000	0.000	0.000
167	A	242	THR	0	-0.067	-0.014	28.521	-0.239	-0.239	0.000	0.000	0.000	0.000
168	A	243	VAL	0	0.013	0.004	28.677	-0.382	-0.382	0.000	0.000	0.000	0.000
169	A	244	ALA	0	0.007	-0.003	29.373	-0.190	-0.190	0.000	0.000	0.000	0.000
170	A	245	ALA	0	-0.045	-0.019	29.481	-0.251	-0.251	0.000	0.000	0.000	0.000
171	A	246	ASN	0	-0.063	-0.044	25.414	-0.240	-0.240	0.000	0.000	0.000	0.000
172	A	247	ARG	1	0.778	0.853	23.619	11.504	11.504	0.000	0.000	0.000	0.000
173	A	248	GLN	0	-0.113	-0.050	26.658	0.044	0.044	0.000	0.000	0.000	0.000
174	A	249	ILE	0	-0.059	-0.012	29.428	0.228	0.228	0.000	0.000	0.000	0.000
175	A	250	PRO	0	0.023	-0.007	32.595	0.006	0.006	0.000	0.000	0.000	0.000
176	A	251	ALA	0	0.068	0.025	35.592	-0.046	-0.046	0.000	0.000	0.000	0.000
177	A	252	GLU	-1	-0.941	-0.976	36.575	-7.364	-7.364	0.000	0.000	0.000	0.000
178	A	253	GLN	0	-0.026	-0.014	34.322	-0.147	-0.147	0.000	0.000	0.000	0.000
179	A	254	VAL	0	-0.037	-0.006	32.023	-0.105	-0.105	0.000	0.000	0.000	0.000
180	A	255	PHE	0	0.001	-0.024	34.564	0.018	0.018	0.000	0.000	0.000	0.000
181	A	256	PRO	0	0.033	0.040	37.594	0.110	0.110	0.000	0.000	0.000	0.000
182	A	257	GLY	0	0.015	0.019	40.964	0.232	0.232	0.000	0.000	0.000	0.000
183	A	258	ALA	0	0.001	-0.015	42.643	-0.050	-0.050	0.000	0.000	0.000	0.000
184	A	259	GLN	0	0.011	0.008	44.220	-0.067	-0.067	0.000	0.000	0.000	0.000
185	A	260	GLY	0	0.045	0.024	43.327	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	261	LEU	0	-0.003	0.009	37.852	-0.094	-0.094	0.000	0.000	0.000	0.000
187	A	262	LEU	0	0.020	0.000	41.344	-0.067	-0.067	0.000	0.000	0.000	0.000
188	A	263	GLU	-1	-0.923	-0.973	44.076	-6.606	-6.606	0.000	0.000	0.000	0.000
189	A	264	GLY	0	-0.037	-0.015	40.600	0.002	0.002	0.000	0.000	0.000	0.000
190	A	265	LEU	0	0.043	0.013	37.533	-0.151	-0.151	0.000	0.000	0.000	0.000
191	A	266	THR	0	-0.014	0.000	40.948	0.044	0.044	0.000	0.000	0.000	0.000
192	A	267	LYS	1	0.887	0.944	41.481	7.172	7.172	0.000	0.000	0.000	0.000
193	A	268	THR	0	-0.006	0.018	37.944	-0.082	-0.082	0.000	0.000	0.000	0.000
194	A	269	GLY	0	-0.049	-0.029	39.784	-0.112	-0.112	0.000	0.000	0.000	0.000
195	A	270	GLY	0	-0.044	-0.025	40.743	0.040	0.040	0.000	0.000	0.000	0.000
196	A	271	ASP	-1	-0.863	-0.938	34.683	-8.945	-8.945	0.000	0.000	0.000	0.000
197	A	272	THR	0	0.025	-0.040	33.424	0.016	0.016	0.000	0.000	0.000	0.000
198	A	273	ALA	0	0.013	0.024	30.226	-0.162	-0.162	0.000	0.000	0.000	0.000
199	A	274	LYS	1	0.895	0.960	31.421	8.284	8.284	0.000	0.000	0.000	0.000
200	A	275	TYR	0	0.048	0.029	33.692	0.028	0.028	0.000	0.000	0.000	0.000
201	A	276	ALA	0	0.006	0.019	30.072	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	277	LEU	0	-0.037	-0.023	27.533	-0.222	-0.222	0.000	0.000	0.000	0.000
203	A	278	GLU	-1	-0.959	-0.993	30.448	-8.713	-8.713	0.000	0.000	0.000	0.000
204	A	279	ASN	0	-0.099	-0.063	33.353	0.218	0.218	0.000	0.000	0.000	0.000
205	A	280	LYS	1	0.952	0.995	29.258	9.688	9.688	0.000	0.000	0.000	0.000
206	A	281	LEU	0	0.026	0.029	28.650	-0.341	-0.341	0.000	0.000	0.000	0.000
207	A	282	VAL	0	0.020	0.017	25.279	-0.387	-0.387	0.000	0.000	0.000	0.000
208	A	283	ASP	-1	-0.810	-0.888	22.452	-12.745	-12.745	0.000	0.000	0.000	0.000
209	A	284	ALA	0	-0.062	-0.038	22.292	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	285	LEU	0	-0.004	0.010	24.215	-0.135	-0.135	0.000	0.000	0.000	0.000
211	A	286	ALA	0	-0.057	-0.030	22.374	-0.158	-0.158	0.000	0.000	0.000	0.000
212	A	287	SER	0	0.035	0.000	24.139	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	288	SER	0	0.089	0.043	21.451	-0.751	-0.751	0.000	0.000	0.000	0.000
214	A	289	ALA	0	0.010	0.003	19.815	-0.698	-0.698	0.000	0.000	0.000	0.000
215	A	290	GLU	-1	-0.899	-0.948	19.896	-12.469	-12.469	0.000	0.000	0.000	0.000
216	A	291	ILE	0	0.006	0.008	16.980	-0.709	-0.709	0.000	0.000	0.000	0.000
217	A	292	GLU	-1	-0.874	-0.943	15.542	-16.963	-16.963	0.000	0.000	0.000	0.000
218	A	293	LYS	1	0.942	0.971	14.520	14.242	14.242	0.000	0.000	0.000	0.000
219	A	294	ALA	0	-0.029	-0.011	14.592	-1.248	-1.248	0.000	0.000	0.000	0.000
220	A	295	LEU	0	0.038	0.027	11.998	-1.216	-1.216	0.000	0.000	0.000	0.000
221	A	296	THR	0	-0.067	-0.046	10.480	-2.076	-2.076	0.000	0.000	0.000	0.000
222	A	297	LYS	1	0.845	0.928	10.459	16.704	16.704	0.000	0.000	0.000	0.000
223	A	298	GLU	-1	-0.910	-0.946	9.122	-28.434	-28.434	0.000	0.000	0.000	0.000
224	A	299	PHE	0	0.001	0.015	5.824	-2.833	-2.833	0.000	0.000	0.000	0.000
225	A	300	GLY	0	-0.012	0.000	5.692	-3.735	-3.735	0.000	0.000	0.000	0.000
226	A	301	TRP	0	-0.019	-0.007	7.830	0.718	0.718	0.000	0.000	0.000	0.000
227	A	302	SER	0	0.000	0.002	8.284	-1.305	-1.305	0.000	0.000	0.000	0.000
228	A	303	LYS	1	0.913	0.931	9.677	18.988	18.988	0.000	0.000	0.000	0.000
229	A	304	THR	0	-0.041	-0.015	10.345	0.932	0.932	0.000	0.000	0.000	0.000
230	A	305	ASP	-1	-0.837	-0.907	10.078	-19.691	-19.691	0.000	0.000	0.000	0.000
231	A	306	LYS	1	0.816	0.905	12.785	15.740	15.740	0.000	0.000	0.000	0.000
232	A	307	ASN	0	0.121	0.050	12.368	0.570	0.570	0.000	0.000	0.000	0.000
233	A	308	TYR	0	0.011	-0.001	9.184	-0.873	-0.873	0.000	0.000	0.000	0.000
234	A	309	ARG	1	0.884	0.944	4.007	32.481	32.787	0.001	-0.041	-0.265	0.000
235	A	310	ALA	0	0.016	0.000	6.931	-1.746	-1.746	0.000	0.000	0.000	0.000
236	A	311	ILE	0	0.004	0.038	6.946	0.625	0.625	0.000	0.000	0.000	0.000
237	A	312	SER	0	0.034	0.002	8.608	-0.091	-0.091	0.000	0.000	0.000	0.000
238	A	313	TYR	0	0.024	-0.010	12.200	-0.455	-0.455	0.000	0.000	0.000	0.000
239	A	314	TYR	0	-0.047	-0.046	13.901	0.330	0.330	0.000	0.000	0.000	0.000
240	A	315	ASP	-1	-0.917	-0.943	11.870	-16.380	-16.380	0.000	0.000	0.000	0.000
241	A	316	TYR	0	-0.138	-0.071	7.822	-0.501	-0.501	0.000	0.000	0.000	0.000
242	A	317	ALA	0	0.006	0.001	11.419	0.911	0.911	0.000	0.000	0.000	0.000
243	A	318	LEU	0	0.024	0.022	12.650	-1.271	-1.271	0.000	0.000	0.000	0.000
244	A	319	LYS	1	0.893	0.925	13.065	19.505	19.505	0.000	0.000	0.000	0.000
245	A	320	THR	0	0.016	0.009	16.122	0.268	0.268	0.000	0.000	0.000	0.000
246	A	321	PRO	0	-0.011	-0.008	19.922	-0.104	-0.104	0.000	0.000	0.000	0.000
247	A	322	ALA	0	-0.012	-0.009	21.300	0.413	0.413	0.000	0.000	0.000	0.000
248	A	323	ASP	-1	-0.879	-0.931	23.814	-10.509	-10.509	0.000	0.000	0.000	0.000
249	A	324	THR	0	-0.097	-0.048	26.983	0.080	0.080	0.000	0.000	0.000	0.000
250	A	325	GLY	0	-0.025	-0.023	28.976	0.165	0.165	0.000	0.000	0.000	0.000
251	A	326	ASP	-1	-0.906	-0.947	31.988	-8.275	-8.275	0.000	0.000	0.000	0.000
252	A	327	SER	0	-0.039	-0.014	31.585	-0.225	-0.225	0.000	0.000	0.000	0.000
253	A	328	ILE	0	-0.009	-0.001	31.393	0.285	0.285	0.000	0.000	0.000	0.000
254	A	329	GLY	0	0.024	0.021	31.688	-0.263	-0.263	0.000	0.000	0.000	0.000
255	A	330	VAL	0	0.000	-0.016	29.440	0.151	0.151	0.000	0.000	0.000	0.000
256	A	331	VAL	0	0.013	0.000	32.704	0.002	0.002	0.000	0.000	0.000	0.000
257	A	332	PHE	0	-0.020	-0.008	28.844	0.080	0.080	0.000	0.000	0.000	0.000
258	A	333	ALA	0	-0.001	0.000	34.812	0.185	0.185	0.000	0.000	0.000	0.000
259	A	334	ASN	0	-0.002	-0.017	32.855	0.114	0.114	0.000	0.000	0.000	0.000
260	A	335	GLY	0	0.101	0.057	36.210	0.021	0.021	0.000	0.000	0.000	0.000
261	A	336	ALA	0	-0.032	-0.021	38.894	0.091	0.091	0.000	0.000	0.000	0.000
262	A	337	ILE	0	-0.023	-0.018	42.482	-0.060	-0.060	0.000	0.000	0.000	0.000
263	A	338	MET	0	-0.019	-0.027	44.433	0.224	0.224	0.000	0.000	0.000	0.000
264	A	339	ASP	-1	-0.825	-0.933	46.441	-6.033	-6.033	0.000	0.000	0.000	0.000
265	A	340	GLY	0	-0.028	0.014	48.104	0.017	0.017	0.000	0.000	0.000	0.000
266	A	341	GLU	-1	-0.915	-0.964	43.711	-6.765	-6.765	0.000	0.000	0.000	0.000
267	A	342	GLU	-1	-0.992	-1.020	37.682	-7.879	-7.879	0.000	0.000	0.000	0.000
268	A	343	THR	0	-0.013	0.014	41.378	0.022	0.022	0.000	0.000	0.000	0.000
269	A	344	GLN	0	-0.062	-0.053	40.075	-0.091	-0.091	0.000	0.000	0.000	0.000
270	A	345	GLY	0	0.060	0.043	37.449	-0.163	-0.163	0.000	0.000	0.000	0.000
271	A	346	ASN	0	-0.084	-0.043	38.239	-0.034	-0.034	0.000	0.000	0.000	0.000
272	A	347	VAL	0	0.061	0.040	38.766	-0.107	-0.107	0.000	0.000	0.000	0.000
273	A	348	GLY	0	0.036	0.024	40.955	0.187	0.187	0.000	0.000	0.000	0.000
274	A	349	GLY	0	0.003	-0.018	43.291	-0.091	-0.091	0.000	0.000	0.000	0.000
275	A	350	ASP	-1	-0.848	-0.927	45.249	-6.332	-6.332	0.000	0.000	0.000	0.000
276	A	351	THR	0	0.045	0.027	39.732	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	352	THR	0	-0.040	-0.023	40.026	-0.227	-0.227	0.000	0.000	0.000	0.000
278	A	353	ALA	0	0.010	0.006	41.390	-0.086	-0.086	0.000	0.000	0.000	0.000
279	A	354	ALA	0	-0.001	0.001	42.844	0.001	0.001	0.000	0.000	0.000	0.000
280	A	355	GLN	0	0.006	0.002	36.639	-0.242	-0.242	0.000	0.000	0.000	0.000
281	A	356	ILE	0	-0.006	0.000	39.311	-0.128	-0.128	0.000	0.000	0.000	0.000
282	A	357	ARG	1	0.913	0.977	41.113	6.382	6.382	0.000	0.000	0.000	0.000
283	A	358	ASP	-1	-0.916	-0.969	38.942	-7.593	-7.593	0.000	0.000	0.000	0.000
284	A	359	ALA	0	0.022	0.019	37.803	-0.027	-0.027	0.000	0.000	0.000	0.000
285	A	360	ARG	1	0.828	0.918	39.323	6.556	6.556	0.000	0.000	0.000	0.000
286	A	361	LEU	0	-0.092	-0.052	42.412	0.178	0.178	0.000	0.000	0.000	0.000
287	A	362	ASP	-1	-0.800	-0.875	37.384	-8.011	-8.011	0.000	0.000	0.000	0.000
288	A	363	PRO	0	-0.057	-0.037	40.109	-0.065	-0.065	0.000	0.000	0.000	0.000
289	A	364	LYS	1	0.959	0.973	34.825	8.446	8.446	0.000	0.000	0.000	0.000
290	A	365	VAL	0	0.010	0.040	35.285	-0.227	-0.227	0.000	0.000	0.000	0.000
291	A	366	LYS	1	0.783	0.866	36.125	8.395	8.395	0.000	0.000	0.000	0.000
292	A	367	ALA	0	0.000	-0.001	36.168	0.177	0.177	0.000	0.000	0.000	0.000
293	A	368	ILE	0	-0.018	-0.013	36.341	-0.142	-0.142	0.000	0.000	0.000	0.000
294	A	369	VAL	0	0.009	0.012	32.470	0.095	0.095	0.000	0.000	0.000	0.000
295	A	370	LEU	0	-0.005	0.007	35.084	-0.045	-0.045	0.000	0.000	0.000	0.000
296	A	371	ARG	1	0.821	0.893	30.156	9.617	9.617	0.000	0.000	0.000	0.000
297	A	372	VAL	0	-0.031	-0.017	34.399	0.058	0.058	0.000	0.000	0.000	0.000
298	A	373	ASN	0	0.067	0.024	33.659	0.084	0.084	0.000	0.000	0.000	0.000
299	A	374	SER	0	0.040	0.033	36.556	0.097	0.097	0.000	0.000	0.000	0.000
300	A	375	PRO	0	0.037	0.003	39.992	0.052	0.052	0.000	0.000	0.000	0.000
301	A	376	GLY	0	-0.053	-0.023	42.983	0.194	0.194	0.000	0.000	0.000	0.000
302	A	377	GLY	0	0.012	0.013	44.962	-0.081	-0.081	0.000	0.000	0.000	0.000
303	A	378	SER	0	0.003	-0.012	47.632	0.131	0.131	0.000	0.000	0.000	0.000
304	A	379	VAL	0	0.052	0.013	49.422	-0.070	-0.070	0.000	0.000	0.000	0.000
305	A	380	THR	0	-0.028	-0.017	51.643	0.004	0.004	0.000	0.000	0.000	0.000
306	A	381	ALA	0	0.055	0.027	47.651	-0.013	-0.013	0.000	0.000	0.000	0.000
307	A	382	SER	0	-0.061	-0.017	47.092	-0.162	-0.162	0.000	0.000	0.000	0.000
308	A	383	GLU	-1	-0.816	-0.911	47.746	-5.878	-5.878	0.000	0.000	0.000	0.000
309	A	384	VAL	0	0.014	0.026	48.151	-0.025	-0.025	0.000	0.000	0.000	0.000
310	A	385	ILE	0	0.027	0.021	42.992	-0.059	-0.059	0.000	0.000	0.000	0.000
311	A	386	ARG	1	0.932	0.963	45.635	6.019	6.019	0.000	0.000	0.000	0.000
312	A	387	ALA	0	-0.053	-0.034	47.329	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	388	GLU	-1	-0.789	-0.910	45.131	-6.563	-6.563	0.000	0.000	0.000	0.000
314	A	389	LEU	0	0.002	0.006	41.065	-0.074	-0.074	0.000	0.000	0.000	0.000
315	A	390	ALA	0	-0.019	-0.020	44.957	-0.033	-0.033	0.000	0.000	0.000	0.000
316	A	391	ALA	0	-0.034	0.000	47.828	0.035	0.035	0.000	0.000	0.000	0.000
317	A	392	ALA	0	0.010	-0.014	43.132	0.023	0.023	0.000	0.000	0.000	0.000
318	A	393	ARG	1	0.909	0.960	45.127	6.654	6.654	0.000	0.000	0.000	0.000
319	A	394	ALA	0	-0.056	-0.023	46.005	0.031	0.031	0.000	0.000	0.000	0.000
320	A	395	ALA	0	-0.065	-0.029	46.649	0.087	0.087	0.000	0.000	0.000	0.000
321	A	396	GLY	0	-0.018	-0.009	46.243	-0.028	-0.028	0.000	0.000	0.000	0.000
322	A	397	LYS	1	0.831	0.943	40.548	7.372	7.372	0.000	0.000	0.000	0.000
323	A	398	PRO	0	-0.011	-0.011	39.680	0.084	0.084	0.000	0.000	0.000	0.000
324	A	399	VAL	0	0.015	0.013	39.780	-0.166	-0.166	0.000	0.000	0.000	0.000
325	A	400	VAL	0	-0.037	-0.026	35.970	0.151	0.151	0.000	0.000	0.000	0.000
326	A	401	VAL	0	0.014	0.021	37.018	-0.128	-0.128	0.000	0.000	0.000	0.000
327	A	402	SER	0	-0.024	0.002	32.628	-0.162	-0.162	0.000	0.000	0.000	0.000
328	A	403	MET	0	-0.003	-0.018	34.986	0.001	0.001	0.000	0.000	0.000	0.000
329	A	404	GLY	0	-0.015	-0.013	32.864	-0.197	-0.197	0.000	0.000	0.000	0.000
330	A	405	GLY	0	0.033	0.028	33.406	-0.126	-0.126	0.000	0.000	0.000	0.000
331	A	406	MET	0	-0.036	-0.028	35.299	0.242	0.242	0.000	0.000	0.000	0.000
332	A	407	ALA	0	0.050	0.031	38.428	-0.094	-0.094	0.000	0.000	0.000	0.000
333	A	408	ALA	0	0.023	0.036	40.862	0.114	0.114	0.000	0.000	0.000	0.000
334	A	409	SER	0	0.039	0.027	44.320	0.047	0.047	0.000	0.000	0.000	0.000
335	A	410	GLY	0	0.003	-0.012	46.936	0.016	0.016	0.000	0.000	0.000	0.000
336	A	411	GLY	0	0.048	0.019	42.694	-0.053	-0.053	0.000	0.000	0.000	0.000
337	A	412	TYR	0	-0.024	-0.029	42.854	-0.050	-0.050	0.000	0.000	0.000	0.000
338	A	413	TRP	0	-0.044	-0.023	44.979	0.028	0.028	0.000	0.000	0.000	0.000
339	A	414	ILE	0	-0.019	-0.014	41.091	0.060	0.060	0.000	0.000	0.000	0.000
340	A	415	SER	0	-0.016	-0.019	41.866	-0.164	-0.164	0.000	0.000	0.000	0.000
341	A	416	THR	0	-0.017	-0.016	43.471	-0.015	-0.015	0.000	0.000	0.000	0.000
342	A	417	PRO	0	-0.038	-0.003	45.125	0.068	0.068	0.000	0.000	0.000	0.000
343	A	418	ALA	0	0.010	0.020	41.628	0.009	0.009	0.000	0.000	0.000	0.000
344	A	419	ASN	0	-0.051	-0.020	42.090	0.033	0.033	0.000	0.000	0.000	0.000
345	A	420	TYR	0	0.007	0.001	38.209	0.012	0.012	0.000	0.000	0.000	0.000
346	A	421	ILE	0	0.017	0.008	39.815	-0.128	-0.128	0.000	0.000	0.000	0.000
347	A	422	VAL	0	-0.013	0.003	34.254	0.081	0.081	0.000	0.000	0.000	0.000
348	A	423	ALA	0	0.028	0.012	36.418	-0.046	-0.046	0.000	0.000	0.000	0.000
349	A	424	ASN	0	0.092	0.051	31.406	0.223	0.223	0.000	0.000	0.000	0.000
350	A	425	PRO	0	0.035	0.006	34.189	0.248	0.248	0.000	0.000	0.000	0.000
351	A	426	SER	0	-0.002	-0.019	34.538	0.275	0.275	0.000	0.000	0.000	0.000
352	A	427	THR	0	-0.041	-0.010	36.167	-0.054	-0.054	0.000	0.000	0.000	0.000
353	A	428	LEU	0	0.009	0.028	37.593	0.156	0.156	0.000	0.000	0.000	0.000
354	A	429	THR	0	0.006	-0.018	40.888	0.012	0.012	0.000	0.000	0.000	0.000
355	A	430	GLY	0	0.018	0.005	43.158	0.108	0.108	0.000	0.000	0.000	0.000
356	A	431	SER	0	-0.007	-0.003	46.822	0.001	0.001	0.000	0.000	0.000	0.000
357	A	432	ILE	0	-0.009	0.008	49.058	0.018	0.018	0.000	0.000	0.000	0.000
358	A	433	GLY	0	0.051	0.002	51.368	0.107	0.107	0.000	0.000	0.000	0.000
359	A	434	ILE	0	-0.056	-0.014	53.281	-0.105	-0.105	0.000	0.000	0.000	0.000
360	A	435	PHE	0	-0.007	-0.028	51.765	0.065	0.065	0.000	0.000	0.000	0.000
361	A	436	GLY	0	0.041	0.032	56.319	-0.070	-0.070	0.000	0.000	0.000	0.000
362	A	437	VAL	0	-0.024	-0.014	57.336	0.059	0.059	0.000	0.000	0.000	0.000
363	A	438	ILE	0	-0.008	-0.002	59.616	-0.034	-0.034	0.000	0.000	0.000	0.000
364	A	439	THR	0	-0.011	-0.010	60.809	0.008	0.008	0.000	0.000	0.000	0.000
365	A	440	THR	0	-0.050	-0.046	63.229	-0.051	-0.051	0.000	0.000	0.000	0.000
366	A	441	VAL	0	0.019	-0.007	64.722	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	442	GLU	-1	-0.776	-0.861	67.651	-4.412	-4.412	0.000	0.000	0.000	0.000
368	A	443	ASN	0	0.047	0.011	71.357	0.089	0.089	0.000	0.000	0.000	0.000
369	A	444	SER	0	-0.044	-0.021	67.932	0.025	0.025	0.000	0.000	0.000	0.000
370	A	445	LEU	0	-0.042	-0.024	68.196	0.009	0.009	0.000	0.000	0.000	0.000
371	A	446	ASP	-1	-0.846	-0.915	71.381	-4.020	-4.020	0.000	0.000	0.000	0.000
372	A	447	SER	0	-0.097	-0.035	72.350	0.042	0.042	0.000	0.000	0.000	0.000
373	A	448	ILE	0	-0.073	-0.034	69.574	0.016	0.016	0.000	0.000	0.000	0.000
374	A	449	GLY	0	-0.023	-0.008	73.730	0.013	0.013	0.000	0.000	0.000	0.000
375	A	450	VAL	0	-0.056	-0.021	71.560	0.016	0.016	0.000	0.000	0.000	0.000
376	A	451	HIS	0	-0.020	-0.022	74.325	-0.016	-0.016	0.000	0.000	0.000	0.000
377	A	452	THR	0	-0.039	-0.027	72.035	-0.020	-0.020	0.000	0.000	0.000	0.000
378	A	453	ASP	-1	-0.890	-0.958	75.305	-3.862	-3.862	0.000	0.000	0.000	0.000
379	A	454	GLY	0	-0.061	-0.023	76.592	-0.050	-0.050	0.000	0.000	0.000	0.000
380	A	455	VAL	0	-0.011	0.009	77.992	0.042	0.042	0.000	0.000	0.000	0.000
381	A	456	SER	0	0.015	0.002	76.017	-0.038	-0.038	0.000	0.000	0.000	0.000
382	A	457	THR	0	-0.020	-0.014	77.033	0.031	0.031	0.000	0.000	0.000	0.000
383	A	458	SER	0	0.017	-0.003	75.171	0.020	0.020	0.000	0.000	0.000	0.000
384	A	459	PRO	0	0.094	0.057	75.332	-0.042	-0.042	0.000	0.000	0.000	0.000
385	A	460	LEU	0	-0.009	-0.022	71.256	-0.050	-0.050	0.000	0.000	0.000	0.000
386	A	461	ALA	0	-0.053	-0.026	70.616	-0.062	-0.062	0.000	0.000	0.000	0.000
387	A	462	ASP	-1	-0.865	-0.878	71.175	-4.250	-4.250	0.000	0.000	0.000	0.000
388	A	463	VAL	0	-0.017	-0.008	66.144	-0.012	-0.012	0.000	0.000	0.000	0.000
389	A	464	SER	0	0.005	-0.009	66.178	-0.079	-0.079	0.000	0.000	0.000	0.000
390	A	465	ILE	0	0.035	0.022	61.711	0.029	0.029	0.000	0.000	0.000	0.000
391	A	466	THR	0	0.001	-0.013	65.587	0.014	0.014	0.000	0.000	0.000	0.000
392	A	467	ARG	1	0.828	0.888	68.788	4.243	4.243	0.000	0.000	0.000	0.000
393	A	468	ALA	0	0.046	0.034	69.963	-0.052	-0.052	0.000	0.000	0.000	0.000
394	A	469	LEU	0	-0.007	-0.001	66.683	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	470	PRO	0	0.038	0.019	70.415	0.037	0.037	0.000	0.000	0.000	0.000
396	A	471	PRO	0	0.039	0.011	72.183	-0.058	-0.058	0.000	0.000	0.000	0.000
397	A	472	GLU	-1	-0.903	-0.956	73.166	-4.132	-4.132	0.000	0.000	0.000	0.000
398	A	473	ALA	0	0.027	0.001	69.002	-0.046	-0.046	0.000	0.000	0.000	0.000
399	A	474	GLN	0	-0.027	-0.017	68.498	-0.079	-0.079	0.000	0.000	0.000	0.000
400	A	475	LEU	0	-0.013	-0.002	68.541	-0.064	-0.064	0.000	0.000	0.000	0.000
401	A	476	MET	0	-0.013	-0.001	68.271	-0.027	-0.027	0.000	0.000	0.000	0.000
402	A	477	MET	0	-0.026	-0.009	63.906	-0.065	-0.065	0.000	0.000	0.000	0.000
403	A	478	GLN	0	0.003	-0.010	64.269	-0.109	-0.109	0.000	0.000	0.000	0.000
404	A	479	LEU	0	-0.001	0.009	65.223	-0.051	-0.051	0.000	0.000	0.000	0.000
405	A	480	SER	0	-0.023	-0.014	62.047	-0.081	-0.081	0.000	0.000	0.000	0.000
406	A	481	ILE	0	0.007	0.002	59.020	-0.097	-0.097	0.000	0.000	0.000	0.000
407	A	482	GLU	-1	-0.854	-0.920	60.677	-4.774	-4.774	0.000	0.000	0.000	0.000
408	A	483	ASN	0	-0.066	-0.030	62.367	0.020	0.020	0.000	0.000	0.000	0.000
409	A	484	GLY	0	0.017	-0.005	58.510	-0.060	-0.060	0.000	0.000	0.000	0.000
410	A	485	TYR	0	-0.041	-0.050	56.380	-0.149	-0.149	0.000	0.000	0.000	0.000
411	A	486	LYS	1	1.002	0.994	57.758	4.840	4.840	0.000	0.000	0.000	0.000
412	A	487	ARG	1	0.813	0.903	54.913	5.551	5.551	0.000	0.000	0.000	0.000
413	A	488	PHE	0	0.008	0.004	49.314	-0.079	-0.079	0.000	0.000	0.000	0.000
414	A	489	ILE	0	0.027	-0.002	54.008	-0.083	-0.083	0.000	0.000	0.000	0.000
415	A	490	THR	0	-0.054	-0.011	55.789	0.009	0.009	0.000	0.000	0.000	0.000
416	A	491	LEU	0	-0.010	-0.010	51.282	-0.032	-0.032	0.000	0.000	0.000	0.000
417	A	492	VAL	0	0.001	0.014	49.950	-0.097	-0.097	0.000	0.000	0.000	0.000
418	A	493	ALA	0	-0.058	-0.033	52.127	-0.069	-0.069	0.000	0.000	0.000	0.000
419	A	494	ASP	-1	-0.906	-0.960	54.306	-5.569	-5.569	0.000	0.000	0.000	0.000
420	A	495	ALA	0	-0.072	-0.030	49.106	-0.042	-0.042	0.000	0.000	0.000	0.000
421	A	496	ARG	1	0.758	0.857	44.659	6.653	6.653	0.000	0.000	0.000	0.000
422	A	497	HIS	0	-0.037	0.001	49.910	0.100	0.100	0.000	0.000	0.000	0.000
423	A	498	SER	0	0.024	0.012	53.461	0.077	0.077	0.000	0.000	0.000	0.000
424	A	499	THR	0	0.032	0.008	55.657	0.033	0.033	0.000	0.000	0.000	0.000
425	A	500	PRO	0	0.062	0.009	58.117	-0.046	-0.046	0.000	0.000	0.000	0.000
426	A	501	GLU	-1	-0.924	-0.972	59.052	-4.935	-4.935	0.000	0.000	0.000	0.000
427	A	502	GLN	0	-0.064	-0.026	57.106	-0.051	-0.051	0.000	0.000	0.000	0.000
428	A	503	ILE	0	0.036	0.015	52.938	-0.077	-0.077	0.000	0.000	0.000	0.000
429	A	504	ASP	-1	-0.774	-0.844	55.444	-5.322	-5.322	0.000	0.000	0.000	0.000
430	A	505	LYS	1	0.872	0.940	57.067	5.290	5.290	0.000	0.000	0.000	0.000
431	A	506	ILE	0	-0.042	-0.008	51.550	-0.042	-0.042	0.000	0.000	0.000	0.000
432	A	507	ALA	0	-0.017	0.016	52.227	-0.137	-0.137	0.000	0.000	0.000	0.000
433	A	508	GLN	0	-0.013	-0.043	53.647	-0.049	-0.049	0.000	0.000	0.000	0.000
434	A	509	GLY	0	0.001	-0.029	52.751	0.023	0.023	0.000	0.000	0.000	0.000
435	A	510	HIS	0	-0.036	-0.010	49.742	-0.162	-0.162	0.000	0.000	0.000	0.000
436	A	511	VAL	0	-0.015	0.006	44.923	-0.050	-0.050	0.000	0.000	0.000	0.000
437	A	512	TRP	0	0.000	0.002	45.704	0.035	0.035	0.000	0.000	0.000	0.000
438	A	513	THR	0	0.049	0.023	40.760	-0.064	-0.064	0.000	0.000	0.000	0.000
439	A	514	GLY	0	0.040	0.010	39.297	0.107	0.107	0.000	0.000	0.000	0.000
440	A	515	GLN	0	-0.043	-0.013	39.994	-0.109	-0.109	0.000	0.000	0.000	0.000
441	A	516	ASP	-1	-0.878	-0.952	41.744	-6.744	-6.744	0.000	0.000	0.000	0.000
442	A	517	ALA	0	-0.052	-0.017	42.988	0.150	0.150	0.000	0.000	0.000	0.000
443	A	518	LYS	1	0.904	0.953	41.697	7.445	7.445	0.000	0.000	0.000	0.000
444	A	519	ALA	0	-0.074	-0.028	43.842	0.101	0.101	0.000	0.000	0.000	0.000
445	A	520	ASN	0	0.024	0.002	46.737	0.040	0.040	0.000	0.000	0.000	0.000
446	A	521	GLY	0	0.036	0.033	47.534	0.130	0.130	0.000	0.000	0.000	0.000
447	A	522	LEU	0	-0.027	0.004	46.393	-0.031	-0.031	0.000	0.000	0.000	0.000
448	A	523	VAL	0	0.013	0.009	40.581	-0.098	-0.098	0.000	0.000	0.000	0.000
449	A	524	ASP	-1	-0.812	-0.886	41.387	-7.062	-7.062	0.000	0.000	0.000	0.000
450	A	525	SER	0	-0.102	-0.062	37.681	-0.068	-0.068	0.000	0.000	0.000	0.000
451	A	526	LEU	0	0.010	-0.008	36.548	0.004	0.004	0.000	0.000	0.000	0.000
452	A	527	GLY	0	0.022	0.020	32.752	-0.093	-0.093	0.000	0.000	0.000	0.000
453	A	528	ASP	-1	-0.857	-0.955	28.216	-10.770	-10.770	0.000	0.000	0.000	0.000
454	A	529	PHE	0	-0.001	-0.016	26.458	0.240	0.240	0.000	0.000	0.000	0.000
455	A	530	ASP	-1	-0.753	-0.825	25.168	-12.224	-12.224	0.000	0.000	0.000	0.000
456	A	531	ASP	-1	-0.824	-0.919	28.102	-9.992	-9.992	0.000	0.000	0.000	0.000
457	A	532	ALA	0	-0.039	-0.007	31.587	0.278	0.278	0.000	0.000	0.000	0.000
458	A	533	VAL	0	0.007	0.000	28.425	0.222	0.222	0.000	0.000	0.000	0.000
459	A	534	ALA	0	-0.028	-0.003	30.385	0.153	0.153	0.000	0.000	0.000	0.000
460	A	535	LYS	1	0.893	0.944	31.871	8.249	8.249	0.000	0.000	0.000	0.000
461	A	536	ALA	0	-0.010	-0.008	34.012	0.265	0.265	0.000	0.000	0.000	0.000
462	A	537	ALA	0	0.018	-0.008	32.228	0.196	0.196	0.000	0.000	0.000	0.000
463	A	538	GLU	-1	-0.953	-0.966	34.341	-8.263	-8.263	0.000	0.000	0.000	0.000
464	A	539	LEU	0	-0.071	-0.031	36.598	0.259	0.259	0.000	0.000	0.000	0.000
465	A	540	ALA	0	-0.005	0.007	37.786	0.223	0.223	0.000	0.000	0.000	0.000
466	A	541	LYS	1	0.891	0.919	36.869	7.972	7.972	0.000	0.000	0.000	0.000
467	A	542	VAL	0	0.075	0.040	32.008	-0.120	-0.120	0.000	0.000	0.000	0.000
468	A	543	LYS	1	0.886	0.957	26.652	10.933	10.933	0.000	0.000	0.000	0.000
469	A	544	GLN	0	0.030	0.024	28.192	0.426	0.426	0.000	0.000	0.000	0.000
470	A	545	TRP	0	0.035	0.016	26.632	-0.425	-0.425	0.000	0.000	0.000	0.000
471	A	546	HIS	0	0.014	-0.007	26.589	0.169	0.169	0.000	0.000	0.000	0.000
472	A	547	LEU	0	0.004	0.013	28.079	-0.200	-0.200	0.000	0.000	0.000	0.000
473	A	548	GLU	-1	-0.874	-0.927	27.339	-10.524	-10.524	0.000	0.000	0.000	0.000
474	A	549	TYR	0	-0.035	-0.014	30.790	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:56:ARG)