FMO DATABASE

FMODB ID: R8KJ8

Calculation Name: 2NWC-A-Xray372

Preferred Name: 60 kDa chaperonin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2NWC

Chain ID: A

ChEMBL ID: CHEMBL4296299

UniProt ID: P0A6F5

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	524
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9199286.867546
FMO2-HF: Nuclear repulsion	9004091.362943
FMO2-HF: Total energy	-195195.504603
FMO2-MP2: Total energy	-195758.971442

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:2: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.
-5.697	-1.543	0.864	-2.251	-2.765	-0.009

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.001

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	LYS	1	0.912	0.952	2.517	0.565	2.724	0.158	-0.962	-1.354	0.006
4	A	5	ASP	-1	-0.875	-0.939	5.762	-0.095	-0.095	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.034	-0.025	8.922	-0.038	-0.038	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.867	0.953	11.735	0.396	0.396	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.039	-0.004	15.175	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.063	0.042	18.452	0.011	0.011	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.018	-0.031	21.504	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.880	-0.936	18.669	-0.231	-0.231	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.011	0.008	17.682	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.907	0.922	18.626	0.157	0.157	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.022	-0.003	21.598	0.007	0.007	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.836	0.920	16.995	0.283	0.283	0.000	0.000	0.000	0.000
15	A	16	MET	0	0.062	0.027	18.865	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.016	-0.002	20.103	0.005	0.005	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.916	0.960	21.774	0.191	0.191	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.078	0.032	20.431	0.007	0.007	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.017	-0.011	21.278	0.006	0.006	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.015	-0.005	24.034	0.015	0.015	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.020	0.030	23.290	0.012	0.012	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.002	0.011	23.580	0.009	0.009	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.024	-0.010	25.673	0.011	0.011	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.914	-0.967	28.863	-0.116	-0.116	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.018	0.003	28.156	0.009	0.009	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.027	0.011	28.931	0.008	0.008	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.861	0.945	31.300	0.118	0.118	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.014	-0.005	33.942	0.008	0.008	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.059	-0.017	34.485	0.006	0.006	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.011	0.005	36.696	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.045	0.025	38.688	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.053	0.019	42.409	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.921	0.963	44.889	0.055	0.055	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.001	0.029	40.614	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.837	0.887	38.154	0.073	0.073	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.001	-0.015	37.966	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.018	0.016	31.175	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.034	-0.025	33.574	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.002	0.000	28.399	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.892	-0.947	28.462	-0.094	-0.094	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.969	0.997	28.390	0.084	0.084	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.013	-0.002	26.460	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.043	-0.027	28.906	0.007	0.007	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.016	-0.003	32.626	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.014	-0.007	35.271	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.046	0.021	33.307	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.027	-0.007	32.899	0.006	0.006	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.039	-0.012	34.275	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.028	0.013	33.184	0.004	0.004	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.957	0.975	36.184	0.069	0.069	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.810	-0.904	34.302	-0.106	-0.106	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.021	-0.002	32.464	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.045	0.024	29.889	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.040	-0.027	28.958	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.029	-0.007	28.694	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.014	-0.005	26.434	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.904	0.951	24.538	0.126	0.126	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.924	-0.962	23.305	-0.178	-0.178	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.079	-0.018	22.047	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.930	-0.980	15.587	-0.384	-0.384	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.072	-0.032	17.547	0.021	0.021	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.905	-0.951	15.395	-0.285	-0.285	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.776	-0.882	14.056	-0.418	-0.418	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.988	0.981	7.306	0.963	0.963	0.000	0.000	0.000	0.000
65	A	66	PHE	0	-0.038	-0.029	11.418	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.948	-0.984	14.423	-0.217	-0.217	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.052	0.030	13.571	0.067	0.067	0.000	0.000	0.000	0.000
68	A	69	MET	0	-0.024	-0.002	12.410	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.016	0.005	15.648	0.026	0.026	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.003	0.003	19.264	0.020	0.020	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.004	-0.025	16.186	0.034	0.034	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.018	0.002	17.059	0.020	0.020	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.006	-0.002	20.235	0.019	0.019	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.880	0.950	20.325	0.271	0.271	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.944	-0.967	19.854	-0.236	-0.236	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.069	-0.024	23.021	0.016	0.016	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.003	-0.010	25.670	0.014	0.014	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.055	-0.020	25.751	0.013	0.013	0.000	0.000	0.000	0.000
79	A	80	LYS	1	1.029	1.021	24.069	0.198	0.198	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.052	-0.019	29.089	0.009	0.009	0.000	0.000	0.000	0.000
81	A	82	ASN	0	0.025	0.008	31.578	0.008	0.008	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.887	-0.936	28.730	-0.140	-0.140	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.061	-0.025	32.352	0.007	0.007	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.059	-0.046	34.659	0.007	0.007	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.034	0.030	36.046	0.005	0.005	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.824	-0.896	36.484	-0.091	-0.091	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.018	-0.019	35.619	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.018	-0.013	29.412	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.044	0.012	31.216	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.034	0.011	32.934	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.041	0.020	30.959	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.018	-0.007	27.700	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.007	-0.011	29.997	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.046	-0.009	32.654	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.042	0.017	27.828	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.013	-0.012	28.767	0.003	0.003	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.025	0.008	29.761	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.013	-0.001	31.069	0.004	0.004	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.016	0.012	25.345	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.049	-0.037	28.899	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.916	-0.972	30.516	-0.089	-0.089	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.041	0.013	30.753	0.005	0.005	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.001	-0.015	25.139	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.861	0.948	29.122	0.098	0.098	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.005	0.007	32.264	0.005	0.005	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.007	-0.004	27.346	0.003	0.003	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.046	-0.025	29.587	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.046	-0.015	30.790	0.006	0.006	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.042	-0.016	32.782	0.006	0.006	0.000	0.000	0.000	0.000
110	A	111	MET	0	-0.041	0.001	33.747	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	ASN	0	0.023	-0.011	31.764	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.055	0.017	27.644	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	MET	0	-0.009	-0.009	27.934	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.876	-0.929	30.634	-0.077	-0.077	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.004	-0.004	31.672	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.892	0.963	27.929	0.133	0.133	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.959	0.981	31.801	0.090	0.090	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.009	-0.001	34.676	0.004	0.004	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.007	-0.002	32.054	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.819	-0.918	32.432	-0.113	-0.113	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.843	0.934	35.332	0.066	0.066	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.001	-0.010	38.543	0.004	0.004	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.030	0.015	35.114	0.002	0.002	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.045	-0.039	38.123	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.003	-0.003	39.855	0.003	0.003	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.026	0.014	40.553	0.003	0.003	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.023	-0.023	38.662	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.943	-0.971	41.902	-0.062	-0.062	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.926	-0.976	45.130	-0.053	-0.053	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.023	-0.024	41.678	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.940	0.970	42.540	0.069	0.069	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.033	-0.003	47.299	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.089	-0.035	47.828	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.023	0.000	47.789	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.001	0.013	49.653	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.003	-0.005	51.202	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	CYS	0	0.011	0.013	50.670	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.029	-0.015	52.567	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.856	-0.937	55.004	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	141	SER	0	0.070	0.011	55.744	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.961	0.988	56.798	0.037	0.037	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.030	0.007	54.683	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.014	0.008	51.306	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.003	0.016	52.239	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	GLN	0	-0.021	0.001	53.884	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.051	0.023	48.446	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.040	0.044	49.154	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.028	-0.036	49.918	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.045	-0.015	48.677	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.030	-0.032	45.508	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.003	0.017	46.089	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.045	-0.031	46.518	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.026	-0.018	50.015	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.806	-0.889	52.053	-0.044	-0.044	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.913	-0.981	53.595	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.092	-0.040	54.996	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.007	0.003	49.059	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.015	0.017	52.103	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.936	0.945	53.606	0.038	0.038	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.033	0.031	52.128	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.005	0.012	48.183	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.034	-0.021	51.547	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.930	-0.967	54.416	-0.038	-0.038	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.005	0.002	50.996	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	MET	0	-0.052	-0.044	47.706	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-1.003	-0.984	52.375	-0.038	-0.038	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.912	0.965	54.622	0.038	0.038	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.019	-0.002	49.718	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.012	0.025	51.513	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.907	0.927	50.021	0.045	0.045	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.966	-0.977	46.512	-0.057	-0.057	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.016	0.031	46.571	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.008	-0.003	43.405	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.003	-0.009	45.174	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.025	-0.005	42.971	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.011	0.005	43.728	0.003	0.003	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.916	-0.960	44.104	-0.055	-0.055	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.822	-0.945	45.183	-0.056	-0.056	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.037	0.019	47.569	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.054	-0.035	51.231	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	GLY	0	-0.008	-0.009	53.861	0.002	0.002	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.035	-0.008	55.423	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.059	-0.042	57.310	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.813	-0.905	54.248	-0.044	-0.044	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.916	-0.964	54.256	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.019	-0.010	52.811	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.921	-0.946	53.371	-0.037	-0.037	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.014	-0.020	52.370	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	VAL	0	-0.023	0.000	49.511	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.826	-0.917	50.559	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.025	-0.006	46.761	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	MET	0	-0.025	-0.012	41.378	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.090	0.041	39.362	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	195	PHE	0	-0.050	-0.029	35.307	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.872	-0.935	34.301	-0.091	-0.091	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.729	0.854	30.251	0.089	0.089	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.078	0.066	30.792	0.005	0.005	0.000	0.000	0.000	0.000
198	A	199	TYR	0	-0.041	-0.018	25.705	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.001	-0.007	26.462	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.032	-0.022	24.154	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	202	PRO	0	0.041	0.020	22.237	0.011	0.011	0.000	0.000	0.000	0.000
202	A	203	TYR	0	-0.024	-0.021	20.031	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	PHE	0	-0.003	0.001	25.905	0.008	0.008	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.069	-0.009	27.758	0.008	0.008	0.000	0.000	0.000	0.000
205	A	206	ASN	0	-0.051	-0.037	30.628	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.921	0.982	33.544	0.080	0.080	0.000	0.000	0.000	0.000
207	A	208	PRO	0	-0.006	-0.026	30.937	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.969	-0.976	32.261	-0.092	-0.092	0.000	0.000	0.000	0.000
209	A	210	THR	0	0.030	0.016	34.759	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	GLY	0	-0.025	-0.009	30.811	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.025	0.020	31.206	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.037	-0.024	31.578	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.834	-0.931	34.223	-0.068	-0.068	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.057	-0.029	36.169	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.898	-0.957	39.815	-0.049	-0.049	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.039	-0.035	43.428	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	PRO	0	-0.077	-0.020	40.860	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	PHE	0	0.077	0.027	42.284	0.002	0.002	0.000	0.000	0.000	0.000
219	A	220	ILE	0	-0.029	-0.027	40.046	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	221	LEU	0	0.021	0.024	37.336	0.003	0.003	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.004	0.012	38.779	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	223	ALA	0	0.011	0.009	36.768	0.003	0.003	0.000	0.000	0.000	0.000
223	A	224	ASP	-1	-0.869	-0.948	37.304	-0.051	-0.051	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.920	0.941	34.293	0.043	0.043	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.902	0.961	27.850	0.076	0.076	0.000	0.000	0.000	0.000
226	A	227	ILE	0	0.017	0.008	31.086	0.005	0.005	0.000	0.000	0.000	0.000
227	A	228	SER	0	0.034	0.018	27.049	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.021	-0.028	27.374	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.047	0.028	29.820	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.909	0.935	31.595	0.024	0.024	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.773	-0.885	34.166	-0.038	-0.038	0.000	0.000	0.000	0.000
232	A	233	MET	0	0.005	0.008	33.241	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.048	-0.016	35.186	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	PRO	0	0.041	0.050	37.729	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.047	0.020	39.319	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.023	-0.024	34.172	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.917	-0.970	38.790	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.038	-0.011	41.152	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.002	-0.006	39.311	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.014	-0.001	39.939	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.890	0.946	41.680	0.025	0.025	0.000	0.000	0.000	0.000
242	A	243	ALA	0	-0.032	-0.010	45.151	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.029	0.003	43.887	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.916	0.957	43.515	0.038	0.038	0.000	0.000	0.000	0.000
245	A	246	PRO	0	-0.015	0.000	38.847	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	LEU	0	0.005	0.012	36.693	0.002	0.002	0.000	0.000	0.000	0.000
247	A	248	LEU	0	0.006	0.000	35.441	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.013	-0.013	33.070	0.004	0.004	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.009	0.001	34.610	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.045	0.029	33.061	0.005	0.005	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.969	-0.999	32.339	-0.069	-0.069	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.933	-1.004	26.755	-0.117	-0.117	0.000	0.000	0.000	0.000
253	A	254	VAL	0	0.000	0.027	27.911	0.008	0.008	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.911	-0.955	24.074	-0.117	-0.117	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.004	-0.016	22.003	0.008	0.008	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.878	-0.953	23.069	-0.052	-0.052	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.039	0.041	24.990	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	LEU	0	0.020	0.007	22.771	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.013	-0.012	22.244	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	261	THR	0	-0.046	-0.028	24.025	0.002	0.002	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.013	-0.011	27.341	0.002	0.002	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.034	0.023	23.859	0.002	0.002	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.012	-0.011	24.170	0.003	0.003	0.000	0.000	0.000	0.000
264	A	265	ASN	0	-0.042	-0.039	26.721	0.009	0.009	0.000	0.000	0.000	0.000
265	A	266	THR	0	0.001	0.014	29.569	0.005	0.005	0.000	0.000	0.000	0.000
266	A	267	MET	0	-0.036	-0.010	24.355	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.867	0.937	26.138	0.069	0.069	0.000	0.000	0.000	0.000
268	A	269	GLY	0	-0.018	-0.005	31.155	0.003	0.003	0.000	0.000	0.000	0.000
269	A	270	ILE	0	-0.047	-0.002	32.950	0.001	0.001	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.063	0.020	34.541	0.003	0.003	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.953	0.987	34.320	0.054	0.054	0.000	0.000	0.000	0.000
272	A	273	VAL	0	-0.007	-0.010	32.773	0.003	0.003	0.000	0.000	0.000	0.000
273	A	274	ALA	0	0.018	0.014	31.928	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	275	ALA	0	-0.005	0.007	30.246	0.005	0.005	0.000	0.000	0.000	0.000
275	A	276	VAL	0	0.021	0.012	30.567	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	277	LYS	1	0.924	0.961	26.947	0.116	0.116	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.088	0.049	32.051	0.001	0.001	0.000	0.000	0.000	0.000
278	A	279	PRO	0	0.040	0.040	34.393	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.006	-0.002	35.754	0.004	0.004	0.000	0.000	0.000	0.000
280	A	281	PHE	0	-0.007	-0.040	34.097	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.010	0.002	36.023	0.002	0.002	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.772	-0.892	38.116	-0.044	-0.044	0.000	0.000	0.000	0.000
283	A	284	ARG	1	0.911	0.951	38.172	0.060	0.060	0.000	0.000	0.000	0.000
284	A	285	ARG	1	0.900	0.991	32.796	0.070	0.070	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.960	0.981	37.109	0.051	0.051	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.019	-0.008	41.824	0.001	0.001	0.000	0.000	0.000	0.000
287	A	288	MET	0	-0.004	-0.018	40.499	0.000	0.000	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.027	0.024	38.339	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	GLN	0	0.048	0.034	42.269	0.001	0.001	0.000	0.000	0.000	0.000
290	A	291	ASP	-1	-0.813	-0.885	45.016	-0.043	-0.043	0.000	0.000	0.000	0.000
291	A	292	ILE	0	0.015	0.001	40.481	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	ALA	0	-0.015	0.009	44.718	0.001	0.001	0.000	0.000	0.000	0.000
293	A	294	THR	0	-0.025	-0.014	46.340	0.002	0.002	0.000	0.000	0.000	0.000
294	A	295	LEU	0	-0.026	0.001	46.185	0.001	0.001	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.048	-0.048	44.476	0.000	0.000	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.026	0.018	47.771	0.001	0.001	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.005	0.022	46.682	0.001	0.001	0.000	0.000	0.000	0.000
298	A	299	THR	0	-0.066	-0.049	46.906	0.000	0.000	0.000	0.000	0.000	0.000
299	A	300	VAL	0	-0.033	-0.014	42.072	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	301	ILE	0	0.037	0.010	41.424	0.002	0.002	0.000	0.000	0.000	0.000
301	A	302	SER	0	-0.006	-0.030	41.026	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.903	-0.960	37.134	-0.033	-0.033	0.000	0.000	0.000	0.000
303	A	304	GLU	-1	-0.952	-0.970	41.081	-0.034	-0.034	0.000	0.000	0.000	0.000
304	A	305	ILE	0	-0.078	-0.034	43.185	0.002	0.002	0.000	0.000	0.000	0.000
305	A	306	GLY	0	-0.024	-0.008	44.637	0.002	0.002	0.000	0.000	0.000	0.000
306	A	307	MET	0	-0.079	-0.013	43.889	0.001	0.001	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.896	-0.952	41.384	-0.020	-0.020	0.000	0.000	0.000	0.000
308	A	309	LEU	0	-0.008	-0.017	36.660	0.000	0.000	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.917	-0.968	39.156	-0.025	-0.025	0.000	0.000	0.000	0.000
310	A	311	LYS	1	0.853	0.922	41.421	0.018	0.018	0.000	0.000	0.000	0.000
311	A	312	ALA	0	0.006	0.030	42.686	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.051	-0.032	44.702	0.001	0.001	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.024	-0.035	45.124	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.912	-0.949	47.129	-0.027	-0.027	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.860	-0.923	45.692	-0.030	-0.030	0.000	0.000	0.000	0.000
316	A	317	LEU	0	-0.120	-0.044	42.473	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	318	GLY	0	0.077	0.041	44.342	0.001	0.001	0.000	0.000	0.000	0.000
318	A	319	GLN	0	-0.060	-0.044	45.278	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	320	ALA	0	0.022	0.017	44.532	0.000	0.000	0.000	0.000	0.000	0.000
320	A	321	LYS	1	0.948	0.999	46.262	0.047	0.047	0.000	0.000	0.000	0.000
321	A	322	ARG	1	0.856	0.920	42.469	0.058	0.058	0.000	0.000	0.000	0.000
322	A	323	VAL	0	-0.014	0.014	38.667	0.000	0.000	0.000	0.000	0.000	0.000
323	A	324	VAL	0	0.043	0.023	37.676	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	325	ILE	0	-0.057	-0.025	32.421	0.000	0.000	0.000	0.000	0.000	0.000
325	A	326	ASN	0	0.029	0.007	32.932	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.966	0.970	25.047	0.172	0.172	0.000	0.000	0.000	0.000
327	A	328	ASP	-1	-0.884	-0.949	29.270	-0.135	-0.135	0.000	0.000	0.000	0.000
328	A	329	THR	0	-0.035	-0.011	31.610	0.005	0.005	0.000	0.000	0.000	0.000
329	A	330	THR	0	0.010	0.006	34.670	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	331	THR	0	-0.015	-0.019	36.843	0.003	0.003	0.000	0.000	0.000	0.000
331	A	332	ILE	0	-0.047	-0.031	40.495	0.000	0.000	0.000	0.000	0.000	0.000
332	A	333	ILE	0	-0.014	0.003	42.934	0.002	0.002	0.000	0.000	0.000	0.000
333	A	334	ASP	-1	-0.873	-0.956	45.957	-0.040	-0.040	0.000	0.000	0.000	0.000
334	A	335	GLY	0	-0.056	-0.033	48.111	0.000	0.000	0.000	0.000	0.000	0.000
335	A	336	VAL	0	0.026	-0.005	48.967	0.001	0.001	0.000	0.000	0.000	0.000
336	A	337	GLY	0	-0.034	0.002	50.624	0.002	0.002	0.000	0.000	0.000	0.000
337	A	338	GLU	-1	-0.918	-0.968	52.217	-0.029	-0.029	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.854	-0.929	55.496	-0.030	-0.030	0.000	0.000	0.000	0.000
339	A	340	ALA	0	-0.053	-0.037	57.480	0.000	0.000	0.000	0.000	0.000	0.000
340	A	341	ALA	0	-0.025	-0.005	54.392	0.000	0.000	0.000	0.000	0.000	0.000
341	A	342	ILE	0	0.062	0.022	52.015	0.000	0.000	0.000	0.000	0.000	0.000
342	A	343	GLN	0	-0.002	0.005	54.305	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	344	GLY	0	-0.006	-0.007	57.482	0.000	0.000	0.000	0.000	0.000	0.000
344	A	345	ARG	1	0.874	0.934	47.452	0.039	0.039	0.000	0.000	0.000	0.000
345	A	346	VAL	0	0.031	0.010	53.326	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	347	ALA	0	-0.037	-0.025	54.714	0.000	0.000	0.000	0.000	0.000	0.000
347	A	348	GLN	0	-0.007	-0.003	53.701	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	349	ILE	0	-0.029	-0.006	49.895	0.000	0.000	0.000	0.000	0.000	0.000
349	A	350	ARG	1	0.964	0.955	53.267	0.034	0.034	0.000	0.000	0.000	0.000
350	A	351	GLN	0	0.001	0.030	56.135	0.000	0.000	0.000	0.000	0.000	0.000
351	A	352	GLN	0	0.011	-0.012	51.378	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.051	-0.014	52.829	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	354	GLU	-1	-1.018	-1.001	54.807	-0.028	-0.028	0.000	0.000	0.000	0.000
354	A	355	GLU	-1	-0.960	-0.970	56.456	-0.025	-0.025	0.000	0.000	0.000	0.000
355	A	356	ALA	0	-0.045	-0.009	52.190	0.001	0.001	0.000	0.000	0.000	0.000
356	A	357	THR	0	-0.047	-0.041	54.312	0.000	0.000	0.000	0.000	0.000	0.000
357	A	358	SER	0	0.001	-0.023	49.011	0.000	0.000	0.000	0.000	0.000	0.000
358	A	359	ASP	-1	-0.909	-0.964	50.601	-0.038	-0.038	0.000	0.000	0.000	0.000
359	A	360	TYR	0	0.006	0.022	41.536	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	361	ASP	-1	-0.901	-0.970	47.088	-0.043	-0.043	0.000	0.000	0.000	0.000
361	A	362	ARG	1	0.919	0.985	48.414	0.035	0.035	0.000	0.000	0.000	0.000
362	A	363	GLU	-1	-0.877	-0.939	46.858	-0.049	-0.049	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.890	0.944	40.315	0.061	0.061	0.000	0.000	0.000	0.000
364	A	365	LEU	0	-0.014	-0.003	46.073	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	366	GLN	0	0.014	-0.016	48.929	0.001	0.001	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.897	-0.945	42.451	-0.062	-0.062	0.000	0.000	0.000	0.000
367	A	368	ARG	1	0.813	0.893	44.707	0.043	0.043	0.000	0.000	0.000	0.000
368	A	369	VAL	0	0.002	0.000	47.183	0.000	0.000	0.000	0.000	0.000	0.000
369	A	370	ALA	0	-0.005	0.015	48.440	0.001	0.001	0.000	0.000	0.000	0.000
370	A	371	LYS	1	0.836	0.925	41.576	0.062	0.062	0.000	0.000	0.000	0.000
371	A	372	LEU	0	-0.023	-0.011	47.196	0.000	0.000	0.000	0.000	0.000	0.000
372	A	373	ALA	0	-0.014	-0.014	49.303	0.001	0.001	0.000	0.000	0.000	0.000
373	A	374	GLY	0	-0.019	0.012	50.587	0.001	0.001	0.000	0.000	0.000	0.000
374	A	375	GLY	0	-0.003	0.013	50.012	0.001	0.001	0.000	0.000	0.000	0.000
375	A	376	VAL	0	-0.065	-0.038	45.716	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	377	ALA	0	0.010	0.019	48.739	0.002	0.002	0.000	0.000	0.000	0.000
377	A	378	VAL	0	-0.029	-0.029	48.108	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	379	ILE	0	0.008	0.009	48.599	0.002	0.002	0.000	0.000	0.000	0.000
379	A	380	LYS	1	0.914	0.970	48.990	0.040	0.040	0.000	0.000	0.000	0.000
380	A	381	VAL	0	0.018	0.001	48.354	0.002	0.002	0.000	0.000	0.000	0.000
381	A	382	GLY	0	0.021	0.020	51.005	0.000	0.000	0.000	0.000	0.000	0.000
382	A	383	ALA	0	-0.059	-0.038	52.826	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	384	ALA	0	0.000	0.008	54.674	0.001	0.001	0.000	0.000	0.000	0.000
384	A	385	THR	0	-0.042	-0.027	52.580	0.001	0.001	0.000	0.000	0.000	0.000
385	A	386	GLU	-1	-0.923	-0.964	47.564	-0.050	-0.050	0.000	0.000	0.000	0.000
386	A	387	VAL	0	0.007	-0.017	47.086	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	388	GLU	-1	-0.852	-0.922	47.902	-0.044	-0.044	0.000	0.000	0.000	0.000
388	A	389	MET	0	-0.040	0.015	47.139	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	390	LYS	1	0.930	0.955	43.059	0.056	0.056	0.000	0.000	0.000	0.000
390	A	391	GLU	-1	-0.896	-0.936	44.946	-0.060	-0.060	0.000	0.000	0.000	0.000
391	A	392	LYS	1	0.912	0.950	46.132	0.044	0.044	0.000	0.000	0.000	0.000
392	A	393	LYS	1	0.881	0.948	42.007	0.065	0.065	0.000	0.000	0.000	0.000
393	A	394	ALA	0	0.006	0.009	41.807	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	395	ARG	1	0.844	0.909	43.031	0.052	0.052	0.000	0.000	0.000	0.000
395	A	396	VAL	0	-0.023	0.000	45.541	0.000	0.000	0.000	0.000	0.000	0.000
396	A	397	GLU	-1	-0.901	-0.969	40.990	-0.073	-0.073	0.000	0.000	0.000	0.000
397	A	398	ASP	-1	-0.932	-0.962	39.987	-0.082	-0.082	0.000	0.000	0.000	0.000
398	A	399	ALA	0	0.029	0.013	42.089	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	400	LEU	0	-0.034	-0.006	43.363	0.001	0.001	0.000	0.000	0.000	0.000
400	A	401	HIS	0	-0.016	-0.014	38.166	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	402	ALA	0	0.035	0.024	41.940	0.000	0.000	0.000	0.000	0.000	0.000
402	A	403	THR	0	-0.032	-0.045	43.712	0.002	0.002	0.000	0.000	0.000	0.000
403	A	404	ARG	1	0.846	0.922	42.510	0.065	0.065	0.000	0.000	0.000	0.000
404	A	405	ALA	0	0.040	0.021	41.231	0.001	0.001	0.000	0.000	0.000	0.000
405	A	406	ALA	0	-0.013	-0.008	43.184	0.001	0.001	0.000	0.000	0.000	0.000
406	A	407	VAL	0	-0.042	-0.018	46.617	0.003	0.003	0.000	0.000	0.000	0.000
407	A	408	GLU	-1	-0.958	-0.968	41.752	-0.073	-0.073	0.000	0.000	0.000	0.000
408	A	409	GLU	-1	-0.822	-0.890	41.173	-0.078	-0.078	0.000	0.000	0.000	0.000
409	A	410	GLY	0	0.006	0.023	45.772	0.001	0.001	0.000	0.000	0.000	0.000
410	A	411	VAL	0	-0.014	0.000	46.585	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	412	VAL	0	-0.001	-0.003	44.843	0.002	0.002	0.000	0.000	0.000	0.000
412	A	413	ALA	0	0.002	-0.005	47.638	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	414	GLY	0	0.067	0.046	45.269	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	415	GLY	0	0.007	-0.021	44.437	0.001	0.001	0.000	0.000	0.000	0.000
415	A	416	GLY	0	0.004	-0.005	42.718	0.000	0.000	0.000	0.000	0.000	0.000
416	A	417	VAL	0	-0.017	-0.008	43.422	0.000	0.000	0.000	0.000	0.000	0.000
417	A	418	ALA	0	0.027	0.026	44.620	0.001	0.001	0.000	0.000	0.000	0.000
418	A	419	LEU	0	0.028	0.003	39.296	0.000	0.000	0.000	0.000	0.000	0.000
419	A	420	ILE	0	0.023	0.013	43.330	0.000	0.000	0.000	0.000	0.000	0.000
420	A	421	ARG	1	0.761	0.866	45.406	0.054	0.054	0.000	0.000	0.000	0.000
421	A	422	VAL	0	0.010	0.016	43.886	0.002	0.002	0.000	0.000	0.000	0.000
422	A	423	ALA	0	0.035	0.005	43.132	0.001	0.001	0.000	0.000	0.000	0.000
423	A	424	SER	0	-0.122	-0.061	44.962	0.002	0.002	0.000	0.000	0.000	0.000
424	A	425	LYS	1	0.930	0.975	48.184	0.053	0.053	0.000	0.000	0.000	0.000
425	A	426	LEU	0	0.020	0.016	43.644	0.001	0.001	0.000	0.000	0.000	0.000
426	A	427	ALA	0	-0.017	-0.013	46.416	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	428	ASP	-1	-0.868	-0.944	48.467	-0.046	-0.046	0.000	0.000	0.000	0.000
428	A	429	LEU	0	-0.056	-0.011	42.695	0.001	0.001	0.000	0.000	0.000	0.000
429	A	430	ARG	1	0.864	0.937	44.643	0.051	0.051	0.000	0.000	0.000	0.000
430	A	431	GLY	0	0.024	0.002	41.724	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	432	GLN	0	-0.045	-0.043	40.461	0.000	0.000	0.000	0.000	0.000	0.000
432	A	433	ASN	0	-0.011	-0.010	37.994	0.001	0.001	0.000	0.000	0.000	0.000
433	A	434	GLU	-1	-0.816	-0.921	41.821	-0.059	-0.059	0.000	0.000	0.000	0.000
434	A	435	ASP	-1	-0.769	-0.865	36.169	-0.077	-0.077	0.000	0.000	0.000	0.000
435	A	436	GLN	0	-0.045	-0.006	37.237	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	437	ASN	0	-0.005	-0.011	38.600	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	438	VAL	0	0.020	0.008	37.077	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	439	GLY	0	0.023	0.013	35.980	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	440	ILE	0	-0.029	-0.008	36.784	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	441	LYS	1	0.864	0.937	39.640	0.062	0.062	0.000	0.000	0.000	0.000
441	A	442	VAL	0	-0.014	0.001	33.877	0.000	0.000	0.000	0.000	0.000	0.000
442	A	443	ALA	0	0.024	0.017	36.442	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	444	LEU	0	-0.017	-0.020	37.349	0.000	0.000	0.000	0.000	0.000	0.000
444	A	445	ARG	1	0.968	0.976	39.250	0.074	0.074	0.000	0.000	0.000	0.000
445	A	446	ALA	0	0.011	0.019	35.362	0.000	0.000	0.000	0.000	0.000	0.000
446	A	447	MET	0	-0.033	-0.009	37.307	0.000	0.000	0.000	0.000	0.000	0.000
447	A	448	GLU	-1	-0.790	-0.886	39.522	-0.065	-0.065	0.000	0.000	0.000	0.000
448	A	449	ALA	0	-0.056	-0.022	36.397	0.002	0.002	0.000	0.000	0.000	0.000
449	A	450	PRO	0	0.017	0.003	37.127	0.001	0.001	0.000	0.000	0.000	0.000
450	A	451	LEU	0	0.054	0.036	38.988	0.001	0.001	0.000	0.000	0.000	0.000
451	A	452	ARG	1	0.885	0.932	40.858	0.071	0.071	0.000	0.000	0.000	0.000
452	A	453	GLN	0	-0.001	0.000	36.862	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	454	ILE	0	0.033	0.024	39.989	0.002	0.002	0.000	0.000	0.000	0.000
454	A	455	VAL	0	0.019	0.006	42.410	0.002	0.002	0.000	0.000	0.000	0.000
455	A	456	LEU	0	-0.011	0.008	39.442	0.002	0.002	0.000	0.000	0.000	0.000
456	A	457	ASN	0	-0.079	-0.037	38.740	0.001	0.001	0.000	0.000	0.000	0.000
457	A	458	CYS	0	-0.078	-0.050	42.589	0.002	0.002	0.000	0.000	0.000	0.000
458	A	459	GLY	0	-0.045	-0.007	45.468	0.003	0.003	0.000	0.000	0.000	0.000
459	A	460	GLU	-1	-0.887	-0.921	46.987	-0.047	-0.047	0.000	0.000	0.000	0.000
460	A	461	GLU	-1	-0.911	-0.977	46.994	-0.051	-0.051	0.000	0.000	0.000	0.000
461	A	462	PRO	0	-0.036	-0.026	43.388	0.001	0.001	0.000	0.000	0.000	0.000
462	A	463	SER	0	-0.066	-0.042	45.799	0.000	0.000	0.000	0.000	0.000	0.000
463	A	464	VAL	0	0.064	0.037	47.481	0.001	0.001	0.000	0.000	0.000	0.000
464	A	465	VAL	0	0.070	0.042	48.381	0.001	0.001	0.000	0.000	0.000	0.000
465	A	466	ALA	0	0.002	-0.009	46.025	0.001	0.001	0.000	0.000	0.000	0.000
466	A	467	ASN	0	-0.077	-0.035	48.082	0.000	0.000	0.000	0.000	0.000	0.000
467	A	468	THR	0	0.014	0.004	51.158	0.002	0.002	0.000	0.000	0.000	0.000
468	A	469	VAL	0	-0.013	-0.004	48.707	0.001	0.001	0.000	0.000	0.000	0.000
469	A	470	LYS	1	0.810	0.904	45.892	0.061	0.061	0.000	0.000	0.000	0.000
470	A	471	GLY	0	-0.010	0.020	51.453	0.001	0.001	0.000	0.000	0.000	0.000
471	A	472	GLY	0	-0.010	0.002	54.236	0.002	0.002	0.000	0.000	0.000	0.000
472	A	473	ASP	-1	-0.874	-0.942	54.515	-0.044	-0.044	0.000	0.000	0.000	0.000
473	A	474	GLY	0	-0.034	-0.030	53.371	0.000	0.000	0.000	0.000	0.000	0.000
474	A	475	ASN	0	0.052	0.018	50.751	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	476	TYR	0	0.016	0.045	53.073	0.001	0.001	0.000	0.000	0.000	0.000
476	A	477	GLY	0	0.006	-0.015	51.548	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	478	TYR	0	0.038	0.011	48.792	0.001	0.001	0.000	0.000	0.000	0.000
478	A	479	ASN	0	0.053	0.018	50.061	-0.004	-0.004	0.000	0.000	0.000	0.000
479	A	480	ALA	0	-0.016	-0.010	46.809	0.001	0.001	0.000	0.000	0.000	0.000
480	A	481	ALA	0	-0.029	-0.013	48.583	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	482	THR	0	-0.033	-0.028	50.888	0.000	0.000	0.000	0.000	0.000	0.000
482	A	483	GLU	-1	-0.971	-0.957	52.316	-0.046	-0.046	0.000	0.000	0.000	0.000
483	A	484	GLU	-1	-0.940	-0.971	54.328	-0.039	-0.039	0.000	0.000	0.000	0.000
484	A	485	TYR	0	-0.010	-0.019	52.962	-0.003	-0.003	0.000	0.000	0.000	0.000
485	A	486	GLY	0	0.052	0.022	56.006	0.002	0.002	0.000	0.000	0.000	0.000
486	A	487	ASN	0	-0.017	-0.016	55.769	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	488	MET	0	0.000	-0.012	49.048	0.001	0.001	0.000	0.000	0.000	0.000
488	A	489	ILE	0	0.011	0.017	50.942	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	490	ASP	-1	-0.927	-0.957	53.510	-0.041	-0.041	0.000	0.000	0.000	0.000
490	A	491	MET	0	-0.113	-0.053	53.827	0.001	0.001	0.000	0.000	0.000	0.000
491	A	492	GLY	0	0.022	0.019	52.958	0.000	0.000	0.000	0.000	0.000	0.000
492	A	493	ILE	0	-0.046	-0.014	48.026	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	494	LEU	0	-0.018	-0.022	47.699	0.000	0.000	0.000	0.000	0.000	0.000
494	A	495	ASP	-1	-0.840	-0.917	42.702	-0.077	-0.077	0.000	0.000	0.000	0.000
495	A	496	PRO	0	0.050	0.015	42.701	0.002	0.002	0.000	0.000	0.000	0.000
496	A	497	THR	0	-0.048	-0.047	42.726	-0.004	-0.004	0.000	0.000	0.000	0.000
497	A	498	LYS	1	0.890	0.955	37.884	0.083	0.083	0.000	0.000	0.000	0.000
498	A	499	VAL	0	0.066	0.030	38.053	-0.005	-0.005	0.000	0.000	0.000	0.000
499	A	500	THR	0	0.002	0.008	37.657	-0.006	-0.006	0.000	0.000	0.000	0.000
500	A	501	ARG	1	0.761	0.830	36.927	0.083	0.083	0.000	0.000	0.000	0.000
501	A	502	SER	0	-0.041	-0.018	34.484	-0.005	-0.005	0.000	0.000	0.000	0.000
502	A	503	ALA	0	0.007	0.007	33.724	-0.008	-0.008	0.000	0.000	0.000	0.000
503	A	504	LEU	0	-0.003	-0.005	33.431	-0.006	-0.006	0.000	0.000	0.000	0.000
504	A	505	GLN	0	0.034	0.011	33.637	-0.005	-0.005	0.000	0.000	0.000	0.000
505	A	506	TYR	0	0.005	0.004	28.630	-0.009	-0.009	0.000	0.000	0.000	0.000
506	A	507	ALA	0	0.011	0.010	28.916	-0.011	-0.011	0.000	0.000	0.000	0.000
507	A	508	ALA	0	0.000	-0.007	29.389	-0.007	-0.007	0.000	0.000	0.000	0.000
508	A	509	SER	0	-0.048	-0.006	27.410	-0.008	-0.008	0.000	0.000	0.000	0.000
509	A	510	VAL	0	0.038	0.010	23.199	-0.007	-0.007	0.000	0.000	0.000	0.000
510	A	511	ALA	0	0.023	0.005	25.003	-0.010	-0.010	0.000	0.000	0.000	0.000
511	A	512	GLY	0	0.003	-0.007	27.047	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	513	LEU	0	-0.029	-0.007	22.302	0.001	0.001	0.000	0.000	0.000	0.000
513	A	514	MET	0	0.013	0.022	21.510	-0.012	-0.012	0.000	0.000	0.000	0.000
514	A	515	ILE	0	-0.037	-0.007	23.374	-0.002	-0.002	0.000	0.000	0.000	0.000
515	A	516	THR	0	-0.099	-0.064	25.016	0.004	0.004	0.000	0.000	0.000	0.000
516	A	517	THR	0	-0.021	0.001	18.621	-0.012	-0.012	0.000	0.000	0.000	0.000
517	A	518	GLU	-1	-0.854	-0.933	20.303	-0.155	-0.155	0.000	0.000	0.000	0.000
518	A	519	CYS	0	-0.069	-0.028	15.068	-0.010	-0.010	0.000	0.000	0.000	0.000
519	A	520	MET	0	-0.014	0.013	13.704	0.004	0.004	0.000	0.000	0.000	0.000
520	A	521	VAL	0	0.015	-0.002	7.662	-0.010	-0.010	0.000	0.000	0.000	0.000
521	A	522	THR	0	0.034	0.020	7.649	-0.080	-0.080	0.000	0.000	0.000	0.000
522	A	523	ASP	-1	-0.904	-0.954	2.667	-6.539	-4.603	0.707	-1.285	-1.357	-0.015
523	A	524	LEU	0	0.007	-0.005	4.579	0.557	0.616	-0.001	-0.004	-0.054	0.000
524	A	525	PRO	0	-0.020	0.007	6.662	-0.012	-0.012	0.000	0.000	0.000	0.000

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