FMO DATABASE

FMODB ID: 6Y5NZ

Calculation Name: 4CKK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CKK

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-23

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	490
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8762625.879351
FMO2-HF: Nuclear repulsion	8570456.714989
FMO2-HF: Total energy	-192169.164362
FMO2-MP2: Total energy	-192732.7396

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:33:ALA)

Summations of interaction energy for fragment #1(A:33:ALA)

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.
-0.431	3.706	0.735	-1.848	-3.024	0.005

Interaction energy analysis for fragmet #1(A:33:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.008

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	35	PRO	0	-0.031	-0.008	3.401	-1.488	0.947	0.021	-1.267	-1.189	0.004
4	A	36	ASP	-1	-0.768	-0.871	5.817	-0.360	-0.360	0.000	0.000	0.000	0.000
5	A	37	VAL	0	-0.004	-0.020	7.929	0.002	0.002	0.000	0.000	0.000	0.000
6	A	38	ARG	1	0.830	0.912	11.001	0.269	0.269	0.000	0.000	0.000	0.000
7	A	39	ASP	-1	-0.667	-0.828	9.893	-0.317	-0.317	0.000	0.000	0.000	0.000
8	A	40	GLY	0	-0.001	0.000	10.216	0.031	0.031	0.000	0.000	0.000	0.000
9	A	41	LEU	0	-0.073	-0.017	8.116	-0.126	-0.126	0.000	0.000	0.000	0.000
10	A	42	LYS	1	0.864	0.926	2.780	3.223	4.183	0.241	-0.284	-0.917	0.001
11	A	43	PRO	0	0.038	-0.001	2.758	-0.343	0.101	0.475	-0.247	-0.673	0.000
12	A	44	VAL	0	0.029	0.018	5.010	-0.139	-0.139	0.000	0.000	0.000	0.000
13	A	45	HIS	0	0.064	0.026	6.498	-0.096	-0.096	0.000	0.000	0.000	0.000
14	A	46	ARG	1	0.864	0.935	6.613	0.141	0.141	0.000	0.000	0.000	0.000
15	A	47	ARG	1	0.915	0.953	7.578	-0.987	-0.987	0.000	0.000	0.000	0.000
16	A	48	VAL	0	0.000	0.001	11.135	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	49	LEU	0	0.014	-0.002	12.708	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	50	TYR	0	0.078	0.034	13.977	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	51	ALA	0	0.008	0.003	15.398	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	52	MET	0	-0.076	-0.033	17.231	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	53	ASN	0	0.009	0.002	18.643	0.002	0.002	0.000	0.000	0.000	0.000
22	A	54	VAL	0	0.031	0.026	19.615	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	55	LEU	0	-0.090	-0.047	20.794	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	56	GLY	0	0.040	0.037	23.463	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	57	ASN	0	-0.130	-0.069	22.019	0.000	0.000	0.000	0.000	0.000	0.000
26	A	58	ASP	-1	-0.761	-0.893	23.195	0.004	0.004	0.000	0.000	0.000	0.000
27	A	59	TRP	0	0.031	-0.001	25.124	0.000	0.000	0.000	0.000	0.000	0.000
28	A	60	ASN	0	-0.018	-0.006	26.329	0.002	0.002	0.000	0.000	0.000	0.000
29	A	61	LYS	1	0.825	0.905	28.402	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	62	ALA	0	0.002	0.003	29.156	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	63	TYR	0	-0.040	-0.023	25.764	0.006	0.006	0.000	0.000	0.000	0.000
32	A	64	LYS	1	0.935	0.979	24.406	-0.047	-0.047	0.000	0.000	0.000	0.000
33	A	65	LYS	1	0.850	0.925	25.072	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	66	SER	0	0.057	0.006	20.697	0.007	0.007	0.000	0.000	0.000	0.000
35	A	67	ALA	0	-0.021	-0.015	20.832	0.017	0.017	0.000	0.000	0.000	0.000
36	A	68	ARG	1	0.843	0.920	22.049	-0.100	-0.100	0.000	0.000	0.000	0.000
37	A	69	VAL	0	0.035	0.024	17.401	0.013	0.013	0.000	0.000	0.000	0.000
38	A	70	VAL	0	0.010	-0.006	17.216	0.024	0.024	0.000	0.000	0.000	0.000
39	A	71	GLY	0	-0.002	0.001	17.796	0.036	0.036	0.000	0.000	0.000	0.000
40	A	72	ASP	-1	-0.792	-0.897	19.383	0.169	0.169	0.000	0.000	0.000	0.000
41	A	73	VAL	0	-0.027	-0.012	13.033	0.025	0.025	0.000	0.000	0.000	0.000
42	A	74	ILE	0	-0.030	0.006	15.261	0.050	0.050	0.000	0.000	0.000	0.000
43	A	75	GLY	0	-0.005	-0.005	16.543	0.030	0.030	0.000	0.000	0.000	0.000
44	A	76	LYS	1	0.954	1.008	17.619	-0.172	-0.172	0.000	0.000	0.000	0.000
45	A	77	TYR	0	0.065	0.023	12.900	0.004	0.004	0.000	0.000	0.000	0.000
46	A	78	HIS	0	-0.028	-0.023	7.027	0.059	0.059	0.000	0.000	0.000	0.000
47	A	79	PRO	0	0.011	0.041	11.907	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	80	HIS	0	-0.023	-0.017	10.054	0.002	0.002	0.000	0.000	0.000	0.000
49	A	81	GLY	0	0.016	0.004	13.240	0.035	0.035	0.000	0.000	0.000	0.000
50	A	82	ASP	-1	-0.869	-0.961	14.739	0.269	0.269	0.000	0.000	0.000	0.000
51	A	83	SER	0	-0.016	-0.008	16.559	0.002	0.002	0.000	0.000	0.000	0.000
52	A	84	ALA	0	0.086	0.053	11.057	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	85	VAL	0	-0.024	-0.016	11.968	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	86	TYR	0	-0.013	-0.020	13.169	-0.071	-0.071	0.000	0.000	0.000	0.000
55	A	87	ASP	-1	-0.875	-0.938	13.244	0.115	0.115	0.000	0.000	0.000	0.000
56	A	88	THR	0	-0.089	-0.043	9.631	-0.077	-0.077	0.000	0.000	0.000	0.000
57	A	89	ILE	0	0.003	-0.008	12.083	-0.066	-0.066	0.000	0.000	0.000	0.000
58	A	90	VAL	0	0.009	0.003	15.230	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	91	ARG	1	0.925	0.973	11.610	0.398	0.398	0.000	0.000	0.000	0.000
60	A	92	MET	0	-0.039	-0.026	12.682	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	93	ALA	0	0.052	0.025	15.378	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	94	GLN	0	-0.014	0.005	17.701	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	95	PRO	0	0.047	0.008	19.493	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	96	PHE	0	-0.014	0.005	19.558	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	97	SER	0	-0.059	-0.045	15.817	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	98	LEU	0	-0.048	-0.017	13.816	-0.067	-0.067	0.000	0.000	0.000	0.000
67	A	99	ARG	1	0.755	0.896	17.408	0.235	0.235	0.000	0.000	0.000	0.000
68	A	100	TYR	0	-0.014	-0.025	18.568	0.023	0.023	0.000	0.000	0.000	0.000
69	A	101	MET	0	-0.014	0.005	18.087	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	102	LEU	0	0.018	0.006	13.568	0.010	0.010	0.000	0.000	0.000	0.000
71	A	103	VAL	0	-0.029	-0.017	16.526	0.028	0.028	0.000	0.000	0.000	0.000
72	A	104	ASP	-1	-0.823	-0.887	19.189	-0.049	-0.049	0.000	0.000	0.000	0.000
73	A	105	GLY	0	0.030	-0.002	22.902	0.016	0.016	0.000	0.000	0.000	0.000
74	A	106	GLN	0	-0.006	0.003	23.630	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	107	GLY	0	0.023	-0.006	26.775	0.011	0.011	0.000	0.000	0.000	0.000
76	A	108	ASN	0	0.016	0.005	26.177	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	109	PHE	0	0.017	0.001	20.293	0.014	0.014	0.000	0.000	0.000	0.000
78	A	110	GLY	0	0.054	0.040	21.498	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	111	SER	0	-0.058	-0.057	23.026	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	112	ILE	0	0.017	0.009	21.908	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	113	ASP	-1	-0.811	-0.898	23.513	-0.082	-0.082	0.000	0.000	0.000	0.000
82	A	114	GLY	0	-0.073	-0.042	21.254	0.005	0.005	0.000	0.000	0.000	0.000
83	A	115	ASP	-1	-0.872	-0.901	22.213	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	116	SER	0	-0.010	-0.007	21.487	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	117	ALA	0	0.003	0.000	21.125	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	118	ALA	0	0.006	0.005	22.830	0.011	0.011	0.000	0.000	0.000	0.000
87	A	119	ALA	0	0.004	0.002	23.632	0.007	0.007	0.000	0.000	0.000	0.000
88	A	120	MET	0	0.091	0.052	21.154	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	121	ARG	1	0.938	0.966	23.141	-0.083	-0.083	0.000	0.000	0.000	0.000
90	A	122	TYR	0	-0.079	-0.052	26.383	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	123	THR	0	0.016	0.027	22.895	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	124	GLU	-1	-0.862	-0.934	25.412	0.035	0.035	0.000	0.000	0.000	0.000
93	A	125	ILE	0	0.009	-0.005	19.402	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	126	ARG	1	0.856	0.937	22.844	0.027	0.027	0.000	0.000	0.000	0.000
95	A	127	LEU	0	0.020	0.021	18.385	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	128	ALA	0	0.029	0.025	20.484	0.001	0.001	0.000	0.000	0.000	0.000
97	A	129	LYS	1	0.955	0.951	22.072	0.056	0.056	0.000	0.000	0.000	0.000
98	A	130	ILE	0	0.074	0.048	19.656	0.004	0.004	0.000	0.000	0.000	0.000
99	A	131	ALA	0	-0.012	0.000	18.060	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	132	HIS	0	-0.026	-0.015	19.099	0.008	0.008	0.000	0.000	0.000	0.000
101	A	133	GLU	-1	-0.857	-0.927	21.586	-0.078	-0.078	0.000	0.000	0.000	0.000
102	A	134	LEU	0	-0.055	-0.030	13.928	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	135	MET	0	-0.064	-0.041	16.648	0.010	0.010	0.000	0.000	0.000	0.000
104	A	136	ALA	0	0.031	0.031	18.841	0.019	0.019	0.000	0.000	0.000	0.000
105	A	137	ASP	-1	-0.784	-0.906	21.447	-0.054	-0.054	0.000	0.000	0.000	0.000
106	A	138	LEU	0	-0.027	0.009	16.967	0.004	0.004	0.000	0.000	0.000	0.000
107	A	139	GLU	-1	-0.935	-0.977	20.656	0.009	0.009	0.000	0.000	0.000	0.000
108	A	140	LYS	1	0.843	0.927	23.395	0.024	0.024	0.000	0.000	0.000	0.000
109	A	141	GLU	-1	-0.901	-0.952	22.334	0.022	0.022	0.000	0.000	0.000	0.000
110	A	142	THR	0	-0.023	-0.020	20.672	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	143	VAL	0	-0.041	-0.020	15.740	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	144	ASP	-1	-0.841	-0.910	15.490	0.033	0.033	0.000	0.000	0.000	0.000
113	A	145	PHE	0	-0.013	-0.025	15.152	0.007	0.007	0.000	0.000	0.000	0.000
114	A	146	VAL	0	-0.038	-0.020	11.252	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	147	ASP	-1	-0.831	-0.909	14.693	0.234	0.234	0.000	0.000	0.000	0.000
116	A	148	ASN	0	-0.043	-0.048	13.547	0.059	0.059	0.000	0.000	0.000	0.000
117	A	149	TYR	0	-0.093	-0.077	13.008	0.024	0.024	0.000	0.000	0.000	0.000
118	A	150	ASP	-1	-0.832	-0.878	14.388	0.302	0.302	0.000	0.000	0.000	0.000
119	A	151	GLY	0	-0.006	0.014	17.426	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	152	THR	0	-0.096	-0.076	19.241	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	153	GLU	-1	-0.963	-0.980	17.860	0.167	0.167	0.000	0.000	0.000	0.000
122	A	154	LYS	1	0.874	0.933	17.137	-0.158	-0.158	0.000	0.000	0.000	0.000
123	A	155	ILE	0	-0.069	-0.038	11.593	0.011	0.011	0.000	0.000	0.000	0.000
124	A	156	PRO	0	-0.016	0.017	13.694	0.008	0.008	0.000	0.000	0.000	0.000
125	A	157	ASP	-1	-0.940	-0.978	10.311	0.123	0.123	0.000	0.000	0.000	0.000
126	A	158	VAL	0	-0.076	-0.044	9.730	-0.047	-0.047	0.000	0.000	0.000	0.000
127	A	159	MET	0	-0.021	-0.014	11.801	0.047	0.047	0.000	0.000	0.000	0.000
128	A	160	PRO	0	0.062	0.047	14.382	-0.040	-0.040	0.000	0.000	0.000	0.000
129	A	161	THR	0	-0.058	-0.034	15.462	0.013	0.013	0.000	0.000	0.000	0.000
130	A	162	LYS	1	0.979	0.992	17.904	0.068	0.068	0.000	0.000	0.000	0.000
131	A	163	ILE	0	0.013	0.019	18.260	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	164	PRO	0	0.075	0.053	17.504	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	165	ASN	0	-0.019	-0.031	12.456	0.002	0.002	0.000	0.000	0.000	0.000
134	A	166	LEU	0	0.030	0.014	10.325	-0.055	-0.055	0.000	0.000	0.000	0.000
135	A	167	LEU	0	-0.006	0.011	13.443	-0.051	-0.051	0.000	0.000	0.000	0.000
136	A	168	VAL	0	-0.022	-0.001	16.703	0.000	0.000	0.000	0.000	0.000	0.000
137	A	169	ASN	0	0.020	-0.015	14.119	0.036	0.036	0.000	0.000	0.000	0.000
138	A	170	GLY	0	0.003	0.030	13.732	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	171	SER	0	-0.032	-0.035	7.702	-0.242	-0.242	0.000	0.000	0.000	0.000
140	A	172	SER	0	-0.004	0.008	8.323	0.150	0.150	0.000	0.000	0.000	0.000
141	A	173	GLY	0	0.014	0.005	5.195	-0.519	-0.519	0.000	0.000	0.000	0.000
142	A	174	ILE	0	0.035	0.017	6.043	0.165	0.165	0.000	0.000	0.000	0.000
143	A	175	ALA	0	-0.020	-0.007	3.736	0.263	0.381	0.000	-0.017	-0.101	0.000
144	A	176	VAL	0	0.051	0.000	4.885	-0.378	-0.378	0.000	0.000	0.000	0.000
145	A	177	GLY	0	0.024	0.043	7.350	0.076	0.076	0.000	0.000	0.000	0.000
146	A	178	MET	0	-0.037	-0.020	4.005	-0.147	0.011	0.000	-0.025	-0.133	0.000
147	A	179	ALA	0	-0.031	-0.009	5.080	-0.923	-0.985	-0.001	-0.003	0.067	0.000
148	A	180	THR	0	-0.035	-0.037	6.710	0.143	0.143	0.000	0.000	0.000	0.000
149	A	181	ASN	0	-0.082	-0.057	9.243	-0.098	-0.098	0.000	0.000	0.000	0.000
150	A	182	ILE	0	0.017	0.022	11.287	0.139	0.139	0.000	0.000	0.000	0.000
151	A	183	PRO	0	-0.002	0.017	13.638	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	184	PRO	0	0.037	0.014	16.222	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	185	HIS	0	0.020	0.031	17.841	0.041	0.041	0.000	0.000	0.000	0.000
154	A	186	ASN	0	0.033	0.013	20.957	0.008	0.008	0.000	0.000	0.000	0.000
155	A	187	LEU	0	0.027	-0.004	21.531	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	188	THR	0	0.016	0.004	23.612	0.005	0.005	0.000	0.000	0.000	0.000
157	A	189	GLU	-1	-0.803	-0.860	25.757	-0.191	-0.191	0.000	0.000	0.000	0.000
158	A	190	VAL	0	0.006	-0.006	20.438	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	191	ILE	0	-0.013	0.006	23.508	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	192	ASN	0	0.024	0.014	25.434	0.013	0.013	0.000	0.000	0.000	0.000
161	A	193	GLY	0	0.044	0.029	25.890	0.007	0.007	0.000	0.000	0.000	0.000
162	A	194	CYS	0	-0.082	-0.054	22.686	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	195	LEU	0	-0.009	0.002	25.234	0.007	0.007	0.000	0.000	0.000	0.000
164	A	196	ALA	0	0.008	0.006	28.818	0.008	0.008	0.000	0.000	0.000	0.000
165	A	197	TYR	0	-0.089	-0.064	24.813	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	198	ILE	0	-0.046	-0.033	26.171	0.005	0.005	0.000	0.000	0.000	0.000
167	A	199	ASP	-1	-0.892	-0.946	29.087	-0.097	-0.097	0.000	0.000	0.000	0.000
168	A	200	ASP	-1	-0.906	-0.953	31.174	-0.110	-0.110	0.000	0.000	0.000	0.000
169	A	201	GLU	-1	-0.860	-0.905	27.410	-0.145	-0.145	0.000	0.000	0.000	0.000
170	A	202	ASP	-1	-0.944	-0.958	28.820	-0.130	-0.130	0.000	0.000	0.000	0.000
171	A	203	ILE	0	-0.026	0.008	28.163	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	204	SER	0	0.014	0.006	29.084	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	205	ILE	0	0.011	-0.018	24.398	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	206	GLU	-1	-0.958	-0.985	27.881	-0.140	-0.140	0.000	0.000	0.000	0.000
175	A	207	GLY	0	0.075	0.039	30.968	0.003	0.003	0.000	0.000	0.000	0.000
176	A	208	LEU	0	-0.017	-0.019	24.715	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	209	MET	0	-0.075	-0.038	26.838	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	210	GLU	-1	-0.979	-0.966	28.896	-0.122	-0.122	0.000	0.000	0.000	0.000
179	A	211	HIS	0	-0.027	-0.007	28.514	0.004	0.004	0.000	0.000	0.000	0.000
180	A	212	ILE	0	-0.049	-0.020	23.326	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	213	PRO	0	0.011	0.011	26.780	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	214	GLY	0	0.003	-0.027	24.485	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	215	PRO	0	-0.008	0.006	20.371	0.004	0.004	0.000	0.000	0.000	0.000
184	A	216	ASP	-1	-0.741	-0.874	21.594	-0.168	-0.168	0.000	0.000	0.000	0.000
185	A	217	PHE	0	-0.002	-0.003	18.637	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	218	PRO	0	-0.001	0.002	19.317	0.024	0.024	0.000	0.000	0.000	0.000
187	A	219	THR	0	0.015	-0.008	21.999	0.013	0.013	0.000	0.000	0.000	0.000
188	A	220	ALA	0	0.008	0.017	24.158	0.010	0.010	0.000	0.000	0.000	0.000
189	A	221	ALA	0	0.008	0.016	25.666	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	222	ILE	0	-0.005	0.007	27.847	0.000	0.000	0.000	0.000	0.000	0.000
191	A	223	ILE	0	-0.011	-0.001	23.552	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	224	ASN	0	-0.006	0.006	26.873	0.018	0.018	0.000	0.000	0.000	0.000
193	A	225	GLY	0	0.011	-0.016	27.338	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	226	ARG	1	1.008	0.999	27.128	0.142	0.142	0.000	0.000	0.000	0.000
195	A	227	ARG	1	0.997	0.994	28.236	0.169	0.169	0.000	0.000	0.000	0.000
196	A	228	GLY	0	-0.004	0.013	25.195	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	229	ILE	0	0.016	0.004	23.505	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	230	GLU	-1	-0.874	-0.940	23.997	-0.221	-0.221	0.000	0.000	0.000	0.000
199	A	231	GLU	-1	-0.885	-0.939	23.627	-0.242	-0.242	0.000	0.000	0.000	0.000
200	A	232	ALA	0	-0.033	-0.013	19.772	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	233	TYR	0	-0.008	-0.042	20.461	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	234	ARG	1	0.928	0.979	22.438	0.209	0.209	0.000	0.000	0.000	0.000
203	A	235	THR	0	-0.052	-0.039	21.714	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	236	GLY	0	0.025	0.021	17.659	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	237	ARG	1	0.852	0.905	13.573	0.486	0.486	0.000	0.000	0.000	0.000
206	A	238	GLY	0	0.068	0.042	18.917	0.047	0.047	0.000	0.000	0.000	0.000
207	A	239	LYS	1	0.883	0.952	20.064	0.240	0.240	0.000	0.000	0.000	0.000
208	A	240	VAL	0	0.010	0.011	21.267	0.030	0.030	0.000	0.000	0.000	0.000
209	A	241	TYR	0	-0.018	-0.021	22.767	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	242	ILE	0	0.023	0.025	20.370	0.005	0.005	0.000	0.000	0.000	0.000
211	A	243	ARG	1	0.905	0.942	24.841	0.137	0.137	0.000	0.000	0.000	0.000
212	A	244	ALA	0	0.055	0.017	28.051	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	245	ARG	1	0.859	0.948	29.310	0.123	0.123	0.000	0.000	0.000	0.000
214	A	246	ALA	0	-0.003	-0.014	32.226	0.004	0.004	0.000	0.000	0.000	0.000
215	A	247	GLU	-1	-0.858	-0.897	35.062	-0.074	-0.074	0.000	0.000	0.000	0.000
216	A	248	VAL	0	-0.025	-0.016	38.861	0.002	0.002	0.000	0.000	0.000	0.000
217	A	249	GLU	-1	-0.884	-0.940	41.901	-0.057	-0.057	0.000	0.000	0.000	0.000
218	A	250	VAL	0	-0.010	-0.016	44.495	0.002	0.002	0.000	0.000	0.000	0.000
219	A	251	ASP	-1	-0.793	-0.876	48.156	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	252	ALA	0	0.023	-0.002	50.417	0.001	0.001	0.000	0.000	0.000	0.000
221	A	253	LYS	1	0.851	0.905	51.447	0.037	0.037	0.000	0.000	0.000	0.000
222	A	254	THR	0	-0.067	-0.029	52.990	0.002	0.002	0.000	0.000	0.000	0.000
223	A	255	GLY	0	0.015	0.002	52.614	0.001	0.001	0.000	0.000	0.000	0.000
224	A	256	ARG	1	0.817	0.903	47.931	0.037	0.037	0.000	0.000	0.000	0.000
225	A	257	GLU	-1	-0.773	-0.881	45.212	-0.054	-0.054	0.000	0.000	0.000	0.000
226	A	258	THR	0	-0.037	-0.027	42.653	0.002	0.002	0.000	0.000	0.000	0.000
227	A	259	ILE	0	-0.003	0.014	36.965	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	260	ILE	0	0.008	0.020	36.921	0.002	0.002	0.000	0.000	0.000	0.000
229	A	261	VAL	0	-0.055	-0.038	31.091	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	262	HIS	0	-0.007	-0.034	33.231	0.001	0.001	0.000	0.000	0.000	0.000
231	A	263	GLU	-1	-0.828	-0.913	28.410	-0.131	-0.131	0.000	0.000	0.000	0.000
232	A	264	ILE	0	-0.011	-0.015	24.931	0.002	0.002	0.000	0.000	0.000	0.000
233	A	265	PRO	0	-0.028	-0.025	22.967	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	266	TYR	0	0.014	0.005	15.552	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	267	GLN	0	-0.040	-0.033	13.236	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	268	VAL	0	-0.027	0.007	18.371	0.007	0.007	0.000	0.000	0.000	0.000
237	A	269	ASN	0	-0.012	0.004	21.143	0.013	0.013	0.000	0.000	0.000	0.000
238	A	270	LYS	1	0.860	0.897	22.708	0.078	0.078	0.000	0.000	0.000	0.000
239	A	271	ALA	0	0.068	0.036	26.201	0.004	0.004	0.000	0.000	0.000	0.000
240	A	272	ARG	1	0.835	0.876	23.270	0.062	0.062	0.000	0.000	0.000	0.000
241	A	273	LEU	0	-0.015	0.003	26.052	0.002	0.002	0.000	0.000	0.000	0.000
242	A	274	ILE	0	0.024	0.006	27.542	0.004	0.004	0.000	0.000	0.000	0.000
243	A	275	GLU	-1	-0.829	-0.892	28.347	-0.043	-0.043	0.000	0.000	0.000	0.000
244	A	276	LYS	1	0.938	0.984	27.816	0.095	0.095	0.000	0.000	0.000	0.000
245	A	277	ILE	0	0.011	0.001	30.136	0.003	0.003	0.000	0.000	0.000	0.000
246	A	278	ALA	0	0.029	0.012	33.023	0.004	0.004	0.000	0.000	0.000	0.000
247	A	279	GLU	-1	-0.980	-0.988	30.846	-0.056	-0.056	0.000	0.000	0.000	0.000
248	A	280	LEU	0	-0.003	-0.012	31.735	0.002	0.002	0.000	0.000	0.000	0.000
249	A	281	VAL	0	0.014	0.013	35.320	0.003	0.003	0.000	0.000	0.000	0.000
250	A	282	LYS	1	0.833	0.940	35.600	0.042	0.042	0.000	0.000	0.000	0.000
251	A	283	GLU	-1	-0.961	-1.007	34.577	-0.046	-0.046	0.000	0.000	0.000	0.000
252	A	284	LYS	1	0.791	0.888	38.898	0.041	0.041	0.000	0.000	0.000	0.000
253	A	285	ARG	1	0.957	0.989	32.272	0.066	0.066	0.000	0.000	0.000	0.000
254	A	286	VAL	0	0.008	0.013	35.528	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	287	GLU	-1	-0.866	-0.916	38.690	-0.042	-0.042	0.000	0.000	0.000	0.000
256	A	288	GLY	0	0.038	-0.002	41.806	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	289	ILE	0	0.024	0.032	37.914	0.000	0.000	0.000	0.000	0.000	0.000
258	A	290	SER	0	-0.124	-0.074	42.205	0.003	0.003	0.000	0.000	0.000	0.000
259	A	291	ALA	0	0.010	0.002	42.111	0.003	0.003	0.000	0.000	0.000	0.000
260	A	292	LEU	0	-0.004	0.004	34.605	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	293	ARG	1	0.803	0.908	37.725	0.045	0.045	0.000	0.000	0.000	0.000
262	A	294	ASP	-1	-0.756	-0.837	31.826	-0.070	-0.070	0.000	0.000	0.000	0.000
263	A	295	GLU	-1	-0.865	-0.937	35.196	-0.040	-0.040	0.000	0.000	0.000	0.000
264	A	296	SER	0	-0.028	-0.039	32.144	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	297	ASP	-1	-0.843	-0.910	34.169	-0.046	-0.046	0.000	0.000	0.000	0.000
266	A	298	LYS	1	0.765	0.859	32.843	0.046	0.046	0.000	0.000	0.000	0.000
267	A	299	ASP	-1	-0.891	-0.931	33.357	-0.052	-0.052	0.000	0.000	0.000	0.000
268	A	300	GLY	0	-0.013	0.000	32.438	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	301	MET	0	-0.047	-0.016	27.115	0.002	0.002	0.000	0.000	0.000	0.000
270	A	302	ARG	1	0.937	0.962	32.195	0.055	0.055	0.000	0.000	0.000	0.000
271	A	303	ILE	0	-0.010	0.008	30.176	0.005	0.005	0.000	0.000	0.000	0.000
272	A	304	VAL	0	0.008	0.011	34.802	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	305	ILE	0	-0.003	-0.014	34.796	0.002	0.002	0.000	0.000	0.000	0.000
274	A	306	GLU	-1	-0.866	-0.925	39.201	-0.041	-0.041	0.000	0.000	0.000	0.000
275	A	307	VAL	0	0.042	0.019	42.360	0.000	0.000	0.000	0.000	0.000	0.000
276	A	308	LYS	1	0.893	0.945	44.459	0.042	0.042	0.000	0.000	0.000	0.000
277	A	309	ARG	1	0.903	0.939	47.394	0.033	0.033	0.000	0.000	0.000	0.000
278	A	310	ASP	-1	-0.938	-0.965	49.733	-0.038	-0.038	0.000	0.000	0.000	0.000
279	A	311	ALA	0	-0.021	0.004	45.427	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	312	VAL	0	0.031	0.017	45.443	0.001	0.001	0.000	0.000	0.000	0.000
281	A	313	GLY	0	0.036	0.007	43.160	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	314	GLU	-1	-0.817	-0.900	40.667	-0.084	-0.084	0.000	0.000	0.000	0.000
283	A	315	VAL	0	-0.036	-0.014	40.415	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	316	VAL	0	-0.026	-0.014	39.027	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	317	LEU	0	0.034	0.017	35.033	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	318	ASN	0	-0.047	-0.045	35.703	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	319	ASN	0	-0.010	-0.005	35.451	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	320	LEU	0	0.004	0.008	33.519	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	321	TYR	0	-0.066	-0.039	30.593	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	322	SER	0	-0.087	-0.039	30.432	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	323	GLN	0	-0.017	-0.009	30.832	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	324	THR	0	-0.051	-0.038	28.412	0.002	0.002	0.000	0.000	0.000	0.000
293	A	325	GLN	0	0.025	-0.007	20.776	0.006	0.006	0.000	0.000	0.000	0.000
294	A	326	LEU	0	0.047	0.032	25.738	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	327	GLN	0	0.012	0.014	26.808	0.000	0.000	0.000	0.000	0.000	0.000
296	A	328	VAL	0	-0.011	0.014	21.241	0.003	0.003	0.000	0.000	0.000	0.000
297	A	329	SER	0	-0.061	-0.030	21.368	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	330	PHE	0	0.053	0.018	14.923	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	331	GLY	0	-0.035	-0.023	17.487	0.028	0.028	0.000	0.000	0.000	0.000
300	A	332	ILE	0	0.021	0.013	15.702	-0.083	-0.083	0.000	0.000	0.000	0.000
301	A	333	ASN	0	0.002	0.001	11.771	0.132	0.132	0.000	0.000	0.000	0.000
302	A	334	MET	0	-0.022	-0.004	12.577	-0.170	-0.170	0.000	0.000	0.000	0.000
303	A	335	VAL	0	-0.007	0.010	8.519	0.104	0.104	0.000	0.000	0.000	0.000
304	A	336	ALA	0	0.008	0.008	8.338	-0.330	-0.330	0.000	0.000	0.000	0.000
305	A	337	LEU	0	-0.012	0.000	4.498	0.038	0.122	-0.001	-0.005	-0.078	0.000
306	A	338	HIS	0	0.057	0.012	8.514	0.064	0.064	0.000	0.000	0.000	0.000
307	A	339	HIS	0	0.015	-0.001	12.095	0.031	0.031	0.000	0.000	0.000	0.000
308	A	340	GLY	0	0.042	0.022	9.719	0.037	0.037	0.000	0.000	0.000	0.000
309	A	341	GLN	0	-0.021	-0.006	9.770	0.000	0.000	0.000	0.000	0.000	0.000
310	A	342	PRO	0	0.014	0.009	7.171	-0.122	-0.122	0.000	0.000	0.000	0.000
311	A	343	LYS	1	0.893	0.946	9.164	0.554	0.554	0.000	0.000	0.000	0.000
312	A	344	ILE	0	-0.003	0.002	12.108	-0.110	-0.110	0.000	0.000	0.000	0.000
313	A	345	MET	0	-0.077	-0.027	14.030	0.057	0.057	0.000	0.000	0.000	0.000
314	A	346	ASN	0	0.047	0.027	16.267	-0.034	-0.034	0.000	0.000	0.000	0.000
315	A	347	LEU	0	0.026	-0.008	18.962	-0.022	-0.022	0.000	0.000	0.000	0.000
316	A	348	LYS	1	0.857	0.909	20.624	0.172	0.172	0.000	0.000	0.000	0.000
317	A	349	ASP	-1	-0.863	-0.923	18.089	-0.318	-0.318	0.000	0.000	0.000	0.000
318	A	350	ILE	0	-0.041	-0.030	15.199	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	351	ILE	0	0.018	0.010	17.444	0.006	0.006	0.000	0.000	0.000	0.000
320	A	352	ALA	0	0.034	0.026	20.446	0.016	0.016	0.000	0.000	0.000	0.000
321	A	353	ALA	0	-0.063	-0.029	15.939	0.021	0.021	0.000	0.000	0.000	0.000
322	A	354	PHE	0	-0.008	-0.005	17.249	0.018	0.018	0.000	0.000	0.000	0.000
323	A	355	VAL	0	0.057	0.027	18.358	0.026	0.026	0.000	0.000	0.000	0.000
324	A	356	ARG	1	0.946	0.972	19.850	0.167	0.167	0.000	0.000	0.000	0.000
325	A	357	HIS	0	-0.031	-0.029	15.951	0.017	0.017	0.000	0.000	0.000	0.000
326	A	358	ARG	1	0.861	0.926	18.930	0.144	0.144	0.000	0.000	0.000	0.000
327	A	359	ARG	1	0.960	0.982	21.823	0.122	0.122	0.000	0.000	0.000	0.000
328	A	360	GLU	-1	-0.954	-0.962	18.724	-0.071	-0.071	0.000	0.000	0.000	0.000
329	A	361	VAL	0	0.006	-0.001	19.226	0.016	0.016	0.000	0.000	0.000	0.000
330	A	362	VAL	0	0.021	0.010	21.956	0.014	0.014	0.000	0.000	0.000	0.000
331	A	363	THR	0	-0.020	-0.001	25.491	0.010	0.010	0.000	0.000	0.000	0.000
332	A	364	ARG	1	0.816	0.910	19.182	0.022	0.022	0.000	0.000	0.000	0.000
333	A	365	ARG	1	0.819	0.904	25.021	0.063	0.063	0.000	0.000	0.000	0.000
334	A	366	THR	0	-0.026	-0.022	26.376	0.006	0.006	0.000	0.000	0.000	0.000
335	A	367	ILE	0	0.008	0.002	27.891	0.004	0.004	0.000	0.000	0.000	0.000
336	A	368	PHE	0	-0.017	0.012	27.082	0.004	0.004	0.000	0.000	0.000	0.000
337	A	369	GLU	-1	-0.926	-0.993	29.194	-0.022	-0.022	0.000	0.000	0.000	0.000
338	A	370	LEU	0	-0.009	0.007	31.558	0.003	0.003	0.000	0.000	0.000	0.000
339	A	371	ARG	1	0.879	0.931	31.950	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	372	LYS	1	0.993	1.003	31.196	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	373	ALA	0	-0.007	-0.010	33.971	0.002	0.002	0.000	0.000	0.000	0.000
342	A	374	ARG	1	0.893	0.938	36.951	0.006	0.006	0.000	0.000	0.000	0.000
343	A	375	ASP	-1	-0.842	-0.918	35.264	0.018	0.018	0.000	0.000	0.000	0.000
344	A	376	ARG	1	0.738	0.848	37.812	-0.010	-0.010	0.000	0.000	0.000	0.000
345	A	377	ALA	0	0.058	0.014	39.526	0.001	0.001	0.000	0.000	0.000	0.000
346	A	378	HIS	0	0.063	0.040	41.591	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	379	ILE	0	-0.037	-0.020	40.913	0.001	0.001	0.000	0.000	0.000	0.000
348	A	380	LEU	0	-0.026	-0.017	42.704	0.000	0.000	0.000	0.000	0.000	0.000
349	A	381	GLU	-1	-0.808	-0.852	45.522	0.004	0.004	0.000	0.000	0.000	0.000
350	A	382	ALA	0	0.019	0.012	47.212	0.000	0.000	0.000	0.000	0.000	0.000
351	A	383	LEU	0	-0.045	-0.022	45.257	0.000	0.000	0.000	0.000	0.000	0.000
352	A	384	ALA	0	0.009	0.011	49.312	0.000	0.000	0.000	0.000	0.000	0.000
353	A	385	VAL	0	0.018	0.011	51.515	0.000	0.000	0.000	0.000	0.000	0.000
354	A	386	ALA	0	-0.003	0.000	52.288	0.000	0.000	0.000	0.000	0.000	0.000
355	A	387	LEU	0	-0.040	-0.035	51.264	0.000	0.000	0.000	0.000	0.000	0.000
356	A	388	ALA	0	-0.046	-0.006	55.023	0.000	0.000	0.000	0.000	0.000	0.000
357	A	389	ASN	0	-0.104	-0.057	56.965	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	390	ILE	0	0.039	0.015	56.317	0.001	0.001	0.000	0.000	0.000	0.000
359	A	391	ASP	-1	-0.885	-0.949	58.818	0.010	0.010	0.000	0.000	0.000	0.000
360	A	392	PRO	0	-0.017	-0.013	60.807	0.001	0.001	0.000	0.000	0.000	0.000
361	A	393	ILE	0	0.009	0.020	54.884	0.001	0.001	0.000	0.000	0.000	0.000
362	A	394	ILE	0	-0.018	-0.015	57.368	0.001	0.001	0.000	0.000	0.000	0.000
363	A	395	GLU	-1	-0.864	-0.931	59.558	0.014	0.014	0.000	0.000	0.000	0.000
364	A	396	LEU	0	-0.028	-0.003	56.521	0.001	0.001	0.000	0.000	0.000	0.000
365	A	397	ILE	0	-0.011	-0.025	54.377	0.001	0.001	0.000	0.000	0.000	0.000
366	A	398	ARG	1	0.828	0.909	57.868	-0.014	-0.014	0.000	0.000	0.000	0.000
367	A	399	HIS	0	-0.103	-0.039	60.737	0.000	0.000	0.000	0.000	0.000	0.000
368	A	400	ALA	0	-0.018	0.012	57.216	0.000	0.000	0.000	0.000	0.000	0.000
369	A	401	PRO	0	-0.040	-0.021	58.857	0.000	0.000	0.000	0.000	0.000	0.000
370	A	402	THR	0	-0.036	-0.047	53.895	0.001	0.001	0.000	0.000	0.000	0.000
371	A	403	PRO	0	0.058	0.010	50.421	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	404	ALA	0	0.037	0.029	50.782	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	405	GLU	-1	-0.857	-0.912	51.754	0.025	0.025	0.000	0.000	0.000	0.000
374	A	406	ALA	0	0.033	0.017	53.603	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	407	LYS	1	0.910	0.979	48.408	-0.026	-0.026	0.000	0.000	0.000	0.000
376	A	408	THR	0	-0.050	-0.047	51.953	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	409	ALA	0	0.003	-0.004	53.967	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	410	LEU	0	-0.039	-0.020	51.893	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	411	VAL	0	0.006	0.000	49.953	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	412	ALA	0	-0.056	0.002	53.289	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	413	ASN	0	-0.062	-0.040	56.455	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	414	PRO	0	0.013	0.027	56.135	0.000	0.000	0.000	0.000	0.000	0.000
383	A	415	TRP	0	-0.031	-0.020	54.989	0.000	0.000	0.000	0.000	0.000	0.000
384	A	416	GLN	0	0.002	-0.009	57.447	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	417	LEU	0	0.066	0.040	54.849	0.001	0.001	0.000	0.000	0.000	0.000
386	A	418	GLY	0	0.014	0.015	57.616	0.000	0.000	0.000	0.000	0.000	0.000
387	A	419	ASN	0	-0.031	-0.031	58.563	0.000	0.000	0.000	0.000	0.000	0.000
388	A	420	VAL	0	0.030	0.017	53.859	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	421	ALA	0	0.008	0.011	54.839	0.000	0.000	0.000	0.000	0.000	0.000
390	A	422	ALA	0	0.022	0.002	55.770	0.000	0.000	0.000	0.000	0.000	0.000
391	A	423	MET	0	-0.065	-0.028	49.982	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	424	LEU	0	0.002	-0.010	50.007	0.000	0.000	0.000	0.000	0.000	0.000
393	A	425	GLU	-1	-0.925	-0.948	51.298	0.000	0.000	0.000	0.000	0.000	0.000
394	A	426	ARG	1	0.816	0.877	47.655	0.003	0.003	0.000	0.000	0.000	0.000
395	A	427	ALA	0	-0.057	-0.037	53.057	0.000	0.000	0.000	0.000	0.000	0.000
396	A	428	GLY	0	0.015	0.026	52.301	0.000	0.000	0.000	0.000	0.000	0.000
397	A	429	ASP	-1	-0.863	-0.927	46.952	-0.007	-0.007	0.000	0.000	0.000	0.000
398	A	430	ASP	-1	-0.882	-0.934	46.430	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	431	ALA	0	-0.011	-0.002	42.920	0.001	0.001	0.000	0.000	0.000	0.000
400	A	432	ALA	0	0.027	0.007	41.748	0.000	0.000	0.000	0.000	0.000	0.000
401	A	433	ARG	1	0.896	0.959	42.315	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	434	PRO	0	-0.007	-0.002	38.840	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	435	GLU	-1	-0.905	-0.951	35.348	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	436	TRP	0	-0.084	-0.033	36.369	0.001	0.001	0.000	0.000	0.000	0.000
405	A	437	LEU	0	-0.060	-0.014	39.442	0.002	0.002	0.000	0.000	0.000	0.000
406	A	438	GLU	-1	-0.877	-0.941	42.920	0.017	0.017	0.000	0.000	0.000	0.000
407	A	439	PRO	0	-0.017	-0.028	45.666	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	440	GLU	-1	-0.915	-0.951	48.849	0.012	0.012	0.000	0.000	0.000	0.000
409	A	441	PHE	0	-0.020	-0.009	46.919	0.000	0.000	0.000	0.000	0.000	0.000
410	A	442	GLY	0	0.040	0.019	48.998	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	443	VAL	0	-0.004	-0.015	49.681	0.000	0.000	0.000	0.000	0.000	0.000
412	A	444	ARG	1	0.879	0.937	52.483	-0.008	-0.008	0.000	0.000	0.000	0.000
413	A	445	ASP	-1	-0.938	-0.965	55.052	0.003	0.003	0.000	0.000	0.000	0.000
414	A	446	GLY	0	0.030	0.025	57.724	0.000	0.000	0.000	0.000	0.000	0.000
415	A	447	LEU	0	-0.092	-0.043	57.414	0.001	0.001	0.000	0.000	0.000	0.000
416	A	448	TYR	0	-0.010	-0.018	47.824	0.000	0.000	0.000	0.000	0.000	0.000
417	A	449	TYR	0	-0.021	0.001	52.294	0.001	0.001	0.000	0.000	0.000	0.000
418	A	450	LEU	0	0.015	0.010	49.714	0.000	0.000	0.000	0.000	0.000	0.000
419	A	451	THR	0	0.051	0.038	44.913	0.001	0.001	0.000	0.000	0.000	0.000
420	A	452	GLU	-1	-0.828	-0.953	45.848	0.023	0.023	0.000	0.000	0.000	0.000
421	A	453	GLN	0	0.012	0.002	38.695	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	454	GLN	0	0.003	-0.017	44.023	0.001	0.001	0.000	0.000	0.000	0.000
423	A	455	ALA	0	0.006	0.011	46.119	0.000	0.000	0.000	0.000	0.000	0.000
424	A	456	GLN	0	-0.057	-0.031	43.880	0.000	0.000	0.000	0.000	0.000	0.000
425	A	457	ALA	0	0.019	0.012	44.010	0.000	0.000	0.000	0.000	0.000	0.000
426	A	458	ILE	0	-0.031	-0.019	45.524	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	459	LEU	0	-0.059	-0.032	48.662	0.000	0.000	0.000	0.000	0.000	0.000
428	A	460	ASP	-1	-0.903	-0.936	43.900	0.031	0.031	0.000	0.000	0.000	0.000
429	A	461	LEU	0	-0.060	-0.015	46.881	0.000	0.000	0.000	0.000	0.000	0.000
430	A	462	ARG	1	0.957	0.971	43.849	-0.027	-0.027	0.000	0.000	0.000	0.000
431	A	463	LEU	0	0.098	0.028	49.772	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	464	GLN	0	-0.028	-0.016	48.937	0.001	0.001	0.000	0.000	0.000	0.000
433	A	465	LYS	1	0.861	0.929	45.483	-0.015	-0.015	0.000	0.000	0.000	0.000
434	A	466	LEU	0	0.052	0.029	51.132	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	467	THR	0	-0.086	-0.031	53.206	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	468	GLY	0	0.057	0.016	54.267	0.000	0.000	0.000	0.000	0.000	0.000
437	A	469	LEU	0	0.032	0.019	50.694	0.000	0.000	0.000	0.000	0.000	0.000
438	A	470	GLU	-1	-0.880	-0.940	47.890	0.009	0.009	0.000	0.000	0.000	0.000
439	A	471	HIS	0	0.037	0.022	49.624	0.000	0.000	0.000	0.000	0.000	0.000
440	A	472	GLU	-1	-0.889	-0.952	51.045	0.000	0.000	0.000	0.000	0.000	0.000
441	A	473	LYS	1	0.850	0.921	44.686	-0.007	-0.007	0.000	0.000	0.000	0.000
442	A	474	LEU	0	-0.039	-0.018	45.549	0.000	0.000	0.000	0.000	0.000	0.000
443	A	475	LEU	0	0.000	-0.001	46.879	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	476	ASP	-1	-0.922	-0.961	47.378	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	477	GLU	-1	-0.778	-0.870	40.644	0.006	0.006	0.000	0.000	0.000	0.000
446	A	478	TYR	0	-0.086	-0.078	43.440	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	479	LYS	1	0.945	0.955	44.889	0.003	0.003	0.000	0.000	0.000	0.000
448	A	480	GLU	-1	-0.906	-0.934	42.008	-0.010	-0.010	0.000	0.000	0.000	0.000
449	A	481	LEU	0	-0.038	-0.026	38.671	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	482	LEU	0	-0.034	-0.011	41.015	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	483	ASP	-1	-0.885	-0.931	43.000	-0.016	-0.016	0.000	0.000	0.000	0.000
452	A	484	GLN	0	-0.070	-0.042	36.679	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	485	ILE	0	-0.025	-0.017	38.105	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	486	ALA	0	0.006	0.004	39.044	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	487	GLU	-1	-0.850	-0.923	36.967	-0.037	-0.037	0.000	0.000	0.000	0.000
456	A	488	LEU	0	-0.008	-0.007	32.816	-0.004	-0.004	0.000	0.000	0.000	0.000
457	A	489	LEU	0	-0.031	-0.017	35.295	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	490	ARG	1	0.867	0.930	37.704	0.036	0.036	0.000	0.000	0.000	0.000
459	A	491	ILE	0	-0.044	-0.015	31.661	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	492	LEU	0	-0.028	-0.020	31.036	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	493	GLY	0	-0.029	0.005	34.136	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	494	SER	0	-0.030	-0.009	35.757	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	495	ALA	0	0.035	0.009	32.583	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	496	ASP	-1	-0.886	-0.941	32.751	-0.068	-0.068	0.000	0.000	0.000	0.000
465	A	497	ARG	1	0.849	0.916	34.509	0.048	0.048	0.000	0.000	0.000	0.000
466	A	498	LEU	0	0.008	-0.001	27.684	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	499	MET	0	-0.010	-0.017	27.148	-0.007	-0.007	0.000	0.000	0.000	0.000
468	A	500	GLU	-1	-0.847	-0.899	30.678	-0.063	-0.063	0.000	0.000	0.000	0.000
469	A	501	VAL	0	-0.002	0.004	29.084	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	502	ILE	0	-0.026	-0.014	25.495	-0.005	-0.005	0.000	0.000	0.000	0.000
471	A	503	ARG	1	0.886	0.943	27.705	0.092	0.092	0.000	0.000	0.000	0.000
472	A	504	GLU	-1	-0.874	-0.937	29.916	-0.068	-0.068	0.000	0.000	0.000	0.000
473	A	505	GLU	-1	-0.819	-0.901	25.953	-0.084	-0.084	0.000	0.000	0.000	0.000
474	A	506	LEU	0	-0.052	-0.026	23.517	-0.009	-0.009	0.000	0.000	0.000	0.000
475	A	507	GLU	-1	-0.929	-0.974	27.041	-0.097	-0.097	0.000	0.000	0.000	0.000
476	A	508	LEU	0	0.011	0.017	29.542	0.001	0.001	0.000	0.000	0.000	0.000
477	A	509	VAL	0	0.007	0.000	23.735	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	510	ARG	1	0.870	0.920	27.002	0.109	0.109	0.000	0.000	0.000	0.000
479	A	511	GLU	-1	-0.982	-0.984	28.504	-0.072	-0.072	0.000	0.000	0.000	0.000
480	A	512	GLN	0	-0.056	-0.028	28.487	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	513	PHE	0	-0.033	-0.034	24.870	0.003	0.003	0.000	0.000	0.000	0.000
482	A	514	GLY	0	-0.005	0.020	26.419	-0.012	-0.012	0.000	0.000	0.000	0.000
483	A	515	ASP	-1	-0.816	-0.887	26.208	-0.151	-0.151	0.000	0.000	0.000	0.000
484	A	516	LYS	1	0.940	0.957	28.810	0.088	0.088	0.000	0.000	0.000	0.000
485	A	517	ARG	1	0.727	0.819	25.538	0.195	0.195	0.000	0.000	0.000	0.000
486	A	518	ARG	1	0.851	0.930	24.226	0.171	0.171	0.000	0.000	0.000	0.000
487	A	519	THR	0	-0.029	-0.009	25.009	0.001	0.001	0.000	0.000	0.000	0.000
488	A	520	GLU	-1	-0.882	-0.917	27.400	-0.123	-0.123	0.000	0.000	0.000	0.000
489	A	521	ILE	0	-0.017	-0.006	26.853	-0.008	-0.008	0.000	0.000	0.000	0.000
490	A	522	THR	0	0.000	-0.015	29.751	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ALA)