FMO DATABASE

FMODB ID: QV43Y

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	OptHSide
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	-9207791.540907
FMO2-HF: Nuclear repulsion	9012592.833533
FMO2-HF: Total energy	-195198.707374
FMO2-MP2: Total energy	-195762.312709

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.
-3.719	-0.89900000000001	3.153	-2.737	-3.236	-0.008

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 : -0.003 / q_NPA : -0.009

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	0.819	0.892	2.307	0.867	1.936	2.387	-1.524	-1.932	0.006
4	A	5	ASP	-1	-0.886	-0.946	5.814	-0.053	-0.053	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.022	-0.024	8.980	-0.030	-0.030	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.837	0.924	11.779	0.290	0.290	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.027	-0.013	15.219	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.070	0.046	18.489	0.009	0.009	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.034	-0.038	21.539	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.818	-0.898	18.106	-0.185	-0.185	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.012	0.012	17.674	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.876	0.906	18.663	0.123	0.123	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.025	-0.009	21.629	0.006	0.006	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.754	0.862	17.263	0.208	0.208	0.000	0.000	0.000	0.000
15	A	16	MET	0	0.037	0.026	18.674	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.011	-0.001	20.127	0.003	0.003	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.859	0.910	21.382	0.147	0.147	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.061	0.026	20.453	0.005	0.005	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.017	-0.011	21.302	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.008	0.002	24.049	0.011	0.011	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.011	0.024	23.444	0.009	0.009	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.000	0.013	23.718	0.007	0.007	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.022	-0.009	25.684	0.008	0.008	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.848	-0.925	28.867	-0.087	-0.087	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.012	0.009	28.126	0.007	0.007	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.023	0.010	28.518	0.006	0.006	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.794	0.898	31.304	0.092	0.092	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.010	-0.005	33.789	0.006	0.006	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.060	-0.020	34.492	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.021	0.003	36.791	0.002	0.002	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.053	0.028	38.689	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.054	0.017	42.408	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.845	0.922	44.895	0.043	0.043	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.013	0.034	40.617	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.824	0.878	38.182	0.056	0.056	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.005	-0.011	37.980	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.020	0.015	31.198	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.029	-0.023	33.561	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.006	-0.002	28.390	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.875	-0.948	28.561	-0.072	-0.072	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.943	0.990	28.391	0.065	0.065	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.013	-0.002	26.397	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.036	-0.022	28.905	0.006	0.006	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.017	-0.004	32.625	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.014	-0.006	35.274	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.041	0.018	33.261	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.021	-0.007	32.611	0.005	0.005	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.028	-0.007	34.276	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.024	0.010	33.171	0.003	0.003	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.935	0.960	36.184	0.055	0.055	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.764	-0.851	33.700	-0.088	-0.088	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.021	0.001	32.464	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.026	0.009	30.002	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.025	-0.052	28.942	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.046	-0.012	28.684	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.003	-0.008	26.469	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.827	0.914	24.530	0.100	0.100	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.852	-0.924	23.292	-0.139	-0.139	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.078	-0.019	21.988	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.866	-0.939	15.004	-0.319	-0.319	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.085	-0.033	17.581	0.016	0.016	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.907	-0.950	15.682	-0.205	-0.205	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.772	-0.872	14.094	-0.311	-0.311	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.964	0.980	7.163	0.806	0.806	0.000	0.000	0.000	0.000
65	A	66	PHE	0	-0.025	-0.017	11.471	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.824	-0.899	14.455	-0.158	-0.158	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.021	0.012	13.777	0.046	0.046	0.000	0.000	0.000	0.000
68	A	69	MET	0	-0.019	0.001	12.294	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.019	0.009	15.654	0.018	0.018	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.004	0.005	19.275	0.015	0.015	0.000	0.000	0.000	0.000
71	A	72	GLN	0	0.012	-0.021	16.366	0.027	0.027	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.019	-0.001	17.145	0.011	0.011	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.001	-0.004	20.224	0.014	0.014	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.833	0.919	20.362	0.208	0.208	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.842	-0.904	20.282	-0.173	-0.173	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.003	0.007	23.070	0.012	0.012	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.009	-0.009	25.773	0.011	0.011	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.062	-0.022	25.714	0.009	0.009	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.898	0.943	23.316	0.171	0.171	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.047	-0.024	29.156	0.007	0.007	0.000	0.000	0.000	0.000
81	A	82	ASN	0	0.044	0.020	31.599	0.005	0.005	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.799	-0.876	28.765	-0.117	-0.117	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.062	-0.025	32.392	0.005	0.005	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.064	-0.049	34.711	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.037	0.028	36.096	0.004	0.004	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.850	-0.921	36.434	-0.073	-0.073	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.002	-0.003	35.601	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.023	-0.026	29.361	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.046	0.010	31.205	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.027	0.007	32.931	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.045	0.021	30.964	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.015	-0.007	27.704	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.017	-0.015	29.994	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.046	-0.007	32.658	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.044	0.016	27.831	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.002	0.002	28.778	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.022	0.007	29.773	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.010	-0.001	31.096	0.003	0.003	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.010	0.008	25.434	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.040	-0.031	28.913	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.845	-0.913	30.538	-0.069	-0.069	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.042	0.015	30.767	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.004	-0.014	25.138	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.791	0.889	29.147	0.075	0.075	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.002	0.004	32.295	0.004	0.004	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.000	-0.002	27.360	0.003	0.003	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.045	-0.023	29.607	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.047	-0.016	30.826	0.005	0.005	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.036	-0.013	32.813	0.005	0.005	0.000	0.000	0.000	0.000
110	A	111	MET	0	-0.050	-0.005	33.777	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	ASN	0	0.003	-0.020	31.761	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.057	0.020	27.730	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	MET	0	0.016	0.005	27.831	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.816	-0.902	30.841	-0.061	-0.061	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.006	0.007	31.914	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.852	0.939	28.173	0.103	0.103	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.889	0.956	31.995	0.071	0.071	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.009	-0.003	34.863	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.009	-0.002	32.128	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.804	-0.899	32.568	-0.090	-0.090	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.857	0.932	35.502	0.053	0.053	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.002	-0.009	38.673	0.003	0.003	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.031	0.016	35.277	0.002	0.002	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.038	-0.024	38.153	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.016	-0.011	40.003	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.019	0.008	40.701	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.005	-0.014	38.747	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.829	-0.903	42.035	-0.051	-0.051	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.864	-0.932	45.264	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.011	-0.011	41.989	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.823	0.894	43.337	0.055	0.055	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.048	-0.012	47.414	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.084	-0.033	47.736	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.022	-0.014	47.830	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.004	0.011	49.761	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.009	-0.003	51.290	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	CYS	0	0.009	0.018	50.716	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.029	-0.018	52.623	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.803	-0.894	55.051	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	141	SER	0	0.076	0.009	55.777	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.946	0.985	56.835	0.031	0.031	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.010	-0.008	54.781	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.007	0.002	51.354	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.004	0.018	52.281	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	GLN	0	-0.012	-0.002	53.890	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.045	0.020	48.526	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.044	0.040	49.150	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.023	-0.032	49.889	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.051	-0.018	48.684	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.032	-0.025	45.546	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.010	0.021	46.065	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.049	-0.035	46.350	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.019	-0.012	49.997	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.793	-0.858	51.947	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.905	-0.977	53.568	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.082	-0.051	54.840	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.000	0.001	49.011	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.012	0.016	52.106	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.818	0.871	53.593	0.031	0.031	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.002	0.018	52.460	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.015	0.013	48.175	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.027	-0.014	51.558	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.842	-0.907	54.434	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.027	0.011	51.001	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	MET	0	-0.026	-0.031	47.809	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.966	-0.970	52.382	-0.031	-0.031	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.834	0.933	54.348	0.033	0.033	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.005	0.002	49.697	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.011	0.026	51.505	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.847	0.891	50.223	0.039	0.039	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.962	-0.974	46.841	-0.047	-0.047	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.025	0.036	46.570	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.005	0.004	43.438	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.010	-0.014	45.212	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.014	-0.001	43.431	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.010	0.003	43.753	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.843	-0.927	44.131	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.803	-0.933	44.915	-0.046	-0.046	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.042	0.025	47.631	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.087	-0.058	51.287	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	GLY	0	-0.007	-0.013	53.916	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.036	-0.008	55.481	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.060	-0.041	57.353	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.753	-0.857	53.813	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.845	-0.903	54.298	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.024	-0.006	52.823	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.858	-0.906	53.321	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.005	-0.013	52.301	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	VAL	0	-0.036	-0.004	49.392	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.827	-0.914	50.501	-0.035	-0.035	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.028	-0.006	46.696	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	MET	0	-0.032	-0.016	41.800	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.053	0.024	39.507	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	PHE	0	-0.028	-0.024	35.604	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.873	-0.934	34.478	-0.072	-0.072	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.763	0.874	30.701	0.077	0.077	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.073	0.064	30.747	0.005	0.005	0.000	0.000	0.000	0.000
198	A	199	TYR	0	-0.041	-0.020	25.907	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.006	-0.007	26.094	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.026	-0.024	24.194	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	202	PRO	0	0.030	0.019	22.332	0.009	0.009	0.000	0.000	0.000	0.000
202	A	203	TYR	0	-0.028	-0.025	19.941	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	PHE	0	-0.011	-0.007	25.952	0.006	0.006	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.054	0.002	27.797	0.007	0.007	0.000	0.000	0.000	0.000
205	A	206	ASN	0	-0.020	-0.014	30.683	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.887	0.960	33.586	0.069	0.069	0.000	0.000	0.000	0.000
207	A	208	PRO	0	0.005	-0.021	30.913	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.943	-0.959	32.319	-0.074	-0.074	0.000	0.000	0.000	0.000
209	A	210	THR	0	0.014	0.010	34.746	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	GLY	0	-0.017	-0.002	30.880	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.019	0.017	31.251	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.046	-0.032	31.578	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.824	-0.909	34.291	-0.057	-0.057	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.041	-0.027	36.056	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.843	-0.903	39.873	-0.044	-0.044	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.046	-0.037	43.482	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	PRO	0	-0.079	-0.023	40.896	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	PHE	0	0.074	0.024	42.362	0.002	0.002	0.000	0.000	0.000	0.000
219	A	220	ILE	0	-0.030	-0.026	40.124	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	221	LEU	0	0.031	0.028	37.234	0.002	0.002	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.007	0.017	38.731	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	223	ALA	0	0.009	0.007	36.645	0.003	0.003	0.000	0.000	0.000	0.000
223	A	224	ASP	-1	-0.848	-0.925	37.181	-0.047	-0.047	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.832	0.893	34.317	0.043	0.043	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.759	0.876	26.667	0.082	0.082	0.000	0.000	0.000	0.000
226	A	227	ILE	0	0.027	0.013	30.956	0.003	0.003	0.000	0.000	0.000	0.000
227	A	228	SER	0	0.029	0.011	26.928	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.100	-0.073	27.423	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.030	0.004	29.863	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.858	0.906	29.736	0.034	0.034	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.763	-0.878	34.192	-0.040	-0.040	0.000	0.000	0.000	0.000
232	A	233	MET	0	0.007	0.007	33.485	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.045	-0.012	35.014	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	PRO	0	0.044	0.043	37.753	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.046	0.024	39.371	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.028	-0.023	34.249	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.925	-0.973	38.820	-0.026	-0.026	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.028	-0.007	41.169	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.004	-0.006	39.430	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.018	0.003	39.975	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.884	0.940	41.699	0.024	0.024	0.000	0.000	0.000	0.000
242	A	243	ALA	0	-0.032	-0.007	45.175	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.032	0.001	43.905	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.926	0.963	43.551	0.033	0.033	0.000	0.000	0.000	0.000
245	A	246	PRO	0	-0.015	-0.002	38.804	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.006	0.006	36.881	0.002	0.002	0.000	0.000	0.000	0.000
247	A	248	LEU	0	0.007	-0.001	35.608	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.021	-0.017	33.344	0.003	0.003	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.012	0.002	34.559	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.040	0.026	32.979	0.004	0.004	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.878	-0.937	31.670	-0.064	-0.064	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.842	-0.931	27.221	-0.106	-0.106	0.000	0.000	0.000	0.000
253	A	254	VAL	0	0.012	0.034	28.179	0.006	0.006	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.815	-0.908	24.263	-0.102	-0.102	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.015	-0.008	22.061	0.007	0.007	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.769	-0.863	23.127	-0.051	-0.051	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.057	0.053	25.024	0.002	0.002	0.000	0.000	0.000	0.000
258	A	259	LEU	0	0.016	0.008	23.081	0.002	0.002	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.009	-0.010	22.297	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	261	THR	0	-0.040	-0.034	24.057	0.003	0.003	0.000	0.000	0.000	0.000
261	A	262	LEU	0	0.011	0.007	27.360	0.003	0.003	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.034	0.022	23.875	0.002	0.002	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.019	-0.015	24.153	0.003	0.003	0.000	0.000	0.000	0.000
264	A	265	ASN	0	-0.062	-0.050	26.729	0.008	0.008	0.000	0.000	0.000	0.000
265	A	266	THR	0	0.042	0.026	29.699	0.004	0.004	0.000	0.000	0.000	0.000
266	A	267	MET	0	-0.068	-0.015	24.072	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.868	0.932	26.339	0.064	0.064	0.000	0.000	0.000	0.000
268	A	269	GLY	0	-0.015	-0.001	31.148	0.002	0.002	0.000	0.000	0.000	0.000
269	A	270	ILE	0	-0.044	-0.003	32.987	0.002	0.002	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.057	0.021	34.552	0.003	0.003	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.948	0.984	34.342	0.048	0.048	0.000	0.000	0.000	0.000
272	A	273	VAL	0	-0.014	-0.016	32.934	0.003	0.003	0.000	0.000	0.000	0.000
273	A	274	ALA	0	0.021	0.020	31.989	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	275	ALA	0	-0.007	0.004	30.257	0.004	0.004	0.000	0.000	0.000	0.000
275	A	276	VAL	0	0.034	0.012	30.532	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	277	LYS	1	0.857	0.911	26.304	0.107	0.107	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.088	0.048	31.964	0.002	0.002	0.000	0.000	0.000	0.000
278	A	279	PRO	0	0.030	0.031	34.324	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.009	0.002	35.689	0.003	0.003	0.000	0.000	0.000	0.000
280	A	281	PHE	0	-0.006	-0.038	34.054	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.020	0.008	35.969	0.002	0.002	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.806	-0.905	38.053	-0.040	-0.040	0.000	0.000	0.000	0.000
283	A	284	ARG	1	0.918	0.951	38.022	0.053	0.053	0.000	0.000	0.000	0.000
284	A	285	ARG	1	0.834	0.940	32.749	0.062	0.062	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.847	0.903	38.078	0.043	0.043	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.034	-0.018	41.738	0.001	0.001	0.000	0.000	0.000	0.000
287	A	288	MET	0	0.007	-0.011	40.757	0.001	0.001	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.007	0.019	38.291	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	GLN	0	0.042	0.026	42.178	0.001	0.001	0.000	0.000	0.000	0.000
290	A	291	ASP	-1	-0.791	-0.863	45.046	-0.038	-0.038	0.000	0.000	0.000	0.000
291	A	292	ILE	0	0.019	0.007	40.397	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	ALA	0	-0.016	0.006	44.630	0.001	0.001	0.000	0.000	0.000	0.000
293	A	294	THR	0	-0.031	-0.030	46.235	0.002	0.002	0.000	0.000	0.000	0.000
294	A	295	LEU	0	-0.013	0.006	45.944	0.001	0.001	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.050	-0.043	44.303	0.000	0.000	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.023	0.015	47.678	0.000	0.000	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.004	0.023	46.632	0.001	0.001	0.000	0.000	0.000	0.000
298	A	299	THR	0	-0.077	-0.052	46.858	0.000	0.000	0.000	0.000	0.000	0.000
299	A	300	VAL	0	-0.025	-0.015	41.916	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	301	ILE	0	0.026	0.002	41.260	0.002	0.002	0.000	0.000	0.000	0.000
301	A	302	SER	0	0.016	-0.013	40.888	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.825	-0.914	36.752	-0.036	-0.036	0.000	0.000	0.000	0.000
303	A	304	GLU	-1	-0.906	-0.938	40.799	-0.034	-0.034	0.000	0.000	0.000	0.000
304	A	305	ILE	0	-0.067	-0.030	43.055	0.002	0.002	0.000	0.000	0.000	0.000
305	A	306	GLY	0	-0.027	-0.009	44.489	0.002	0.002	0.000	0.000	0.000	0.000
306	A	307	MET	0	-0.074	-0.010	43.652	0.001	0.001	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.791	-0.882	41.338	-0.021	-0.021	0.000	0.000	0.000	0.000
308	A	309	LEU	0	0.014	-0.005	36.646	0.000	0.000	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.909	-0.963	39.227	-0.028	-0.028	0.000	0.000	0.000	0.000
310	A	311	LYS	1	0.736	0.843	41.464	0.021	0.021	0.000	0.000	0.000	0.000
311	A	312	ALA	0	-0.017	0.017	42.690	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.063	-0.036	44.756	0.001	0.001	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.021	-0.033	44.981	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.914	-0.954	47.179	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.834	-0.906	45.706	-0.028	-0.028	0.000	0.000	0.000	0.000
316	A	317	LEU	0	-0.105	-0.038	42.116	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	318	GLY	0	0.079	0.042	44.362	0.001	0.001	0.000	0.000	0.000	0.000
318	A	319	GLN	0	-0.067	-0.047	45.346	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	320	ALA	0	0.019	0.014	44.539	0.000	0.000	0.000	0.000	0.000	0.000
320	A	321	LYS	1	0.893	0.967	46.330	0.039	0.039	0.000	0.000	0.000	0.000
321	A	322	ARG	1	0.728	0.812	42.342	0.048	0.048	0.000	0.000	0.000	0.000
322	A	323	VAL	0	-0.013	0.008	38.438	0.000	0.000	0.000	0.000	0.000	0.000
323	A	324	VAL	0	0.043	0.027	37.482	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	325	ILE	0	-0.061	-0.026	32.643	0.000	0.000	0.000	0.000	0.000	0.000
325	A	326	ASN	0	0.007	-0.014	32.888	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.860	0.907	26.375	0.128	0.128	0.000	0.000	0.000	0.000
327	A	328	ASP	-1	-0.893	-0.957	29.236	-0.111	-0.111	0.000	0.000	0.000	0.000
328	A	329	THR	0	0.003	0.005	31.588	0.004	0.004	0.000	0.000	0.000	0.000
329	A	330	THR	0	-0.003	0.012	34.657	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	331	THR	0	-0.014	-0.022	36.785	0.001	0.001	0.000	0.000	0.000	0.000
331	A	332	ILE	0	-0.045	-0.027	40.437	0.000	0.000	0.000	0.000	0.000	0.000
332	A	333	ILE	0	0.001	0.008	42.860	0.001	0.001	0.000	0.000	0.000	0.000
333	A	334	ASP	-1	-0.832	-0.944	45.897	-0.035	-0.035	0.000	0.000	0.000	0.000
334	A	335	GLY	0	-0.063	-0.036	48.062	0.000	0.000	0.000	0.000	0.000	0.000
335	A	336	VAL	0	0.016	-0.010	48.897	0.001	0.001	0.000	0.000	0.000	0.000
336	A	337	GLY	0	-0.037	0.001	50.532	0.001	0.001	0.000	0.000	0.000	0.000
337	A	338	GLU	-1	-0.900	-0.960	52.121	-0.025	-0.025	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.827	-0.897	55.403	-0.026	-0.026	0.000	0.000	0.000	0.000
339	A	340	ALA	0	-0.034	-0.031	57.394	0.000	0.000	0.000	0.000	0.000	0.000
340	A	341	ALA	0	-0.029	-0.008	54.293	0.000	0.000	0.000	0.000	0.000	0.000
341	A	342	ILE	0	0.059	0.020	51.858	0.000	0.000	0.000	0.000	0.000	0.000
342	A	343	GLN	0	-0.057	-0.037	54.226	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	344	GLY	0	-0.002	-0.003	57.414	0.000	0.000	0.000	0.000	0.000	0.000
344	A	345	ARG	1	0.854	0.914	47.524	0.034	0.034	0.000	0.000	0.000	0.000
345	A	346	VAL	0	0.032	0.011	53.199	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	347	ALA	0	-0.035	-0.023	54.655	0.000	0.000	0.000	0.000	0.000	0.000
347	A	348	GLN	0	-0.013	-0.004	53.360	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	349	ILE	0	-0.034	-0.012	49.708	0.000	0.000	0.000	0.000	0.000	0.000
349	A	350	ARG	1	0.957	0.958	53.216	0.029	0.029	0.000	0.000	0.000	0.000
350	A	351	GLN	0	-0.026	0.013	56.095	0.001	0.001	0.000	0.000	0.000	0.000
351	A	352	GLN	0	0.064	0.016	51.326	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.057	-0.025	52.383	0.000	0.000	0.000	0.000	0.000	0.000
353	A	354	GLU	-1	-1.013	-0.996	54.780	-0.025	-0.025	0.000	0.000	0.000	0.000
354	A	355	GLU	-1	-0.958	-0.969	56.207	-0.023	-0.023	0.000	0.000	0.000	0.000
355	A	356	ALA	0	-0.058	-0.019	52.157	0.000	0.000	0.000	0.000	0.000	0.000
356	A	357	THR	0	-0.048	-0.029	54.288	0.000	0.000	0.000	0.000	0.000	0.000
357	A	358	SER	0	-0.020	-0.060	48.962	0.000	0.000	0.000	0.000	0.000	0.000
358	A	359	ASP	-1	-0.825	-0.903	50.825	-0.032	-0.032	0.000	0.000	0.000	0.000
359	A	360	TYR	0	0.011	0.021	41.288	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	361	ASP	-1	-0.865	-0.929	47.005	-0.038	-0.038	0.000	0.000	0.000	0.000
361	A	362	ARG	1	0.868	0.926	48.403	0.031	0.031	0.000	0.000	0.000	0.000
362	A	363	GLU	-1	-0.893	-0.939	46.429	-0.043	-0.043	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.808	0.896	41.736	0.049	0.049	0.000	0.000	0.000	0.000
364	A	365	LEU	0	-0.010	0.006	46.058	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	366	GLN	0	0.015	-0.016	48.900	0.001	0.001	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.833	-0.888	42.397	-0.053	-0.053	0.000	0.000	0.000	0.000
367	A	368	ARG	1	0.851	0.905	44.625	0.038	0.038	0.000	0.000	0.000	0.000
368	A	369	VAL	0	-0.006	-0.003	47.145	0.000	0.000	0.000	0.000	0.000	0.000
369	A	370	ALA	0	-0.012	0.013	48.425	0.001	0.001	0.000	0.000	0.000	0.000
370	A	371	LYS	1	0.832	0.906	41.472	0.053	0.053	0.000	0.000	0.000	0.000
371	A	372	LEU	0	-0.027	-0.009	47.159	0.000	0.000	0.000	0.000	0.000	0.000
372	A	373	ALA	0	-0.012	-0.014	49.249	0.001	0.001	0.000	0.000	0.000	0.000
373	A	374	GLY	0	-0.020	0.011	50.556	0.001	0.001	0.000	0.000	0.000	0.000
374	A	375	GLY	0	0.004	0.017	49.961	0.001	0.001	0.000	0.000	0.000	0.000
375	A	376	VAL	0	-0.069	-0.038	45.728	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	377	ALA	0	0.006	0.018	48.697	0.002	0.002	0.000	0.000	0.000	0.000
377	A	378	VAL	0	-0.028	-0.026	47.940	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	379	ILE	0	0.005	0.004	48.613	0.002	0.002	0.000	0.000	0.000	0.000
379	A	380	LYS	1	0.816	0.900	49.002	0.033	0.033	0.000	0.000	0.000	0.000
380	A	381	VAL	0	0.014	-0.006	48.394	0.001	0.001	0.000	0.000	0.000	0.000
381	A	382	GLY	0	0.016	0.014	51.077	0.000	0.000	0.000	0.000	0.000	0.000
382	A	383	ALA	0	-0.061	-0.042	52.773	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	384	ALA	0	-0.012	0.001	54.681	0.001	0.001	0.000	0.000	0.000	0.000
384	A	385	THR	0	-0.055	-0.044	52.166	0.001	0.001	0.000	0.000	0.000	0.000
385	A	386	GLU	-1	-0.858	-0.938	47.226	-0.042	-0.042	0.000	0.000	0.000	0.000
386	A	387	VAL	0	0.007	-0.019	47.402	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	388	GLU	-1	-0.815	-0.889	47.876	-0.035	-0.035	0.000	0.000	0.000	0.000
388	A	389	MET	0	-0.042	0.009	47.775	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	390	LYS	1	0.877	0.929	43.955	0.044	0.044	0.000	0.000	0.000	0.000
390	A	391	GLU	-1	-0.875	-0.903	44.915	-0.048	-0.048	0.000	0.000	0.000	0.000
391	A	392	LYS	1	0.852	0.911	46.105	0.036	0.036	0.000	0.000	0.000	0.000
392	A	393	LYS	1	0.821	0.918	42.434	0.053	0.053	0.000	0.000	0.000	0.000
393	A	394	ALA	0	0.014	0.015	41.808	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	395	ARG	1	0.787	0.851	43.000	0.042	0.042	0.000	0.000	0.000	0.000
395	A	396	VAL	0	-0.017	0.001	45.512	0.000	0.000	0.000	0.000	0.000	0.000
396	A	397	GLU	-1	-0.863	-0.934	41.126	-0.060	-0.060	0.000	0.000	0.000	0.000
397	A	398	ASP	-1	-0.929	-0.953	40.013	-0.066	-0.066	0.000	0.000	0.000	0.000
398	A	399	ALA	0	0.039	0.016	42.057	0.000	0.000	0.000	0.000	0.000	0.000
399	A	400	LEU	0	-0.039	-0.020	43.074	0.001	0.001	0.000	0.000	0.000	0.000
400	A	401	HIS	0	-0.027	-0.033	38.522	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	402	ALA	0	0.037	0.025	41.970	0.000	0.000	0.000	0.000	0.000	0.000
402	A	403	THR	0	-0.029	-0.034	43.761	0.002	0.002	0.000	0.000	0.000	0.000
403	A	404	ARG	1	0.828	0.912	42.673	0.054	0.054	0.000	0.000	0.000	0.000
404	A	405	ALA	0	0.033	0.023	41.382	0.000	0.000	0.000	0.000	0.000	0.000
405	A	406	ALA	0	-0.015	-0.009	43.240	0.001	0.001	0.000	0.000	0.000	0.000
406	A	407	VAL	0	-0.059	-0.026	46.680	0.002	0.002	0.000	0.000	0.000	0.000
407	A	408	GLU	-1	-0.878	-0.907	41.511	-0.062	-0.062	0.000	0.000	0.000	0.000
408	A	409	GLU	-1	-0.779	-0.873	41.087	-0.064	-0.064	0.000	0.000	0.000	0.000
409	A	410	GLY	0	0.025	0.052	45.850	0.001	0.001	0.000	0.000	0.000	0.000
410	A	411	VAL	0	-0.026	-0.011	46.668	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	412	VAL	0	-0.001	-0.003	44.891	0.002	0.002	0.000	0.000	0.000	0.000
412	A	413	ALA	0	0.005	-0.005	47.621	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	414	GLY	0	0.081	0.053	45.253	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	415	GLY	0	-0.009	-0.024	44.432	0.001	0.001	0.000	0.000	0.000	0.000
415	A	416	GLY	0	0.011	-0.002	42.715	0.000	0.000	0.000	0.000	0.000	0.000
416	A	417	VAL	0	-0.012	-0.010	43.418	0.000	0.000	0.000	0.000	0.000	0.000
417	A	418	ALA	0	0.026	0.028	44.652	0.000	0.000	0.000	0.000	0.000	0.000
418	A	419	LEU	0	0.033	0.008	39.359	0.000	0.000	0.000	0.000	0.000	0.000
419	A	420	ILE	0	0.009	0.007	43.324	0.000	0.000	0.000	0.000	0.000	0.000
420	A	421	ARG	1	0.788	0.897	45.406	0.042	0.042	0.000	0.000	0.000	0.000
421	A	422	VAL	0	0.014	0.018	43.844	0.001	0.001	0.000	0.000	0.000	0.000
422	A	423	ALA	0	0.031	0.001	43.147	0.001	0.001	0.000	0.000	0.000	0.000
423	A	424	SER	0	-0.125	-0.067	44.960	0.002	0.002	0.000	0.000	0.000	0.000
424	A	425	LYS	1	0.855	0.932	48.218	0.043	0.043	0.000	0.000	0.000	0.000
425	A	426	LEU	0	0.018	0.016	43.951	0.001	0.001	0.000	0.000	0.000	0.000
426	A	427	ALA	0	0.007	-0.005	46.514	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	428	ASP	-1	-0.831	-0.918	48.497	-0.037	-0.037	0.000	0.000	0.000	0.000
428	A	429	LEU	0	-0.050	-0.006	43.006	0.001	0.001	0.000	0.000	0.000	0.000
429	A	430	ARG	1	0.825	0.908	44.851	0.040	0.040	0.000	0.000	0.000	0.000
430	A	431	GLY	0	0.018	0.000	41.921	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	432	GLN	0	-0.031	-0.019	40.115	0.000	0.000	0.000	0.000	0.000	0.000
432	A	433	ASN	0	-0.009	-0.015	38.133	0.001	0.001	0.000	0.000	0.000	0.000
433	A	434	GLU	-1	-0.810	-0.904	42.034	-0.045	-0.045	0.000	0.000	0.000	0.000
434	A	435	ASP	-1	-0.806	-0.893	36.380	-0.059	-0.059	0.000	0.000	0.000	0.000
435	A	436	GLN	0	-0.064	-0.034	37.373	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	437	ASN	0	0.002	-0.014	38.808	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	438	VAL	0	0.022	0.007	37.109	0.000	0.000	0.000	0.000	0.000	0.000
438	A	439	GLY	0	0.023	0.016	36.019	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	440	ILE	0	-0.032	-0.009	36.855	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	441	LYS	1	0.863	0.934	39.742	0.048	0.048	0.000	0.000	0.000	0.000
441	A	442	VAL	0	-0.018	-0.004	33.900	0.000	0.000	0.000	0.000	0.000	0.000
442	A	443	ALA	0	0.024	0.019	36.454	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	444	LEU	0	-0.019	-0.016	37.352	0.000	0.000	0.000	0.000	0.000	0.000
444	A	445	ARG	1	0.954	0.971	39.047	0.058	0.058	0.000	0.000	0.000	0.000
445	A	446	ALA	0	0.011	0.018	35.333	0.000	0.000	0.000	0.000	0.000	0.000
446	A	447	MET	0	-0.029	-0.003	37.314	0.000	0.000	0.000	0.000	0.000	0.000
447	A	448	GLU	-1	-0.756	-0.856	39.523	-0.050	-0.050	0.000	0.000	0.000	0.000
448	A	449	ALA	0	-0.044	-0.019	36.416	0.002	0.002	0.000	0.000	0.000	0.000
449	A	450	PRO	0	0.026	0.009	37.081	0.001	0.001	0.000	0.000	0.000	0.000
450	A	451	LEU	0	0.041	0.028	38.990	0.001	0.001	0.000	0.000	0.000	0.000
451	A	452	ARG	1	0.843	0.895	40.868	0.055	0.055	0.000	0.000	0.000	0.000
452	A	453	GLN	0	-0.007	-0.007	37.024	0.000	0.000	0.000	0.000	0.000	0.000
453	A	454	ILE	0	0.034	0.020	40.000	0.001	0.001	0.000	0.000	0.000	0.000
454	A	455	VAL	0	0.008	0.007	42.417	0.002	0.002	0.000	0.000	0.000	0.000
455	A	456	LEU	0	0.003	0.013	39.463	0.002	0.002	0.000	0.000	0.000	0.000
456	A	457	ASN	0	-0.084	-0.040	38.679	0.001	0.001	0.000	0.000	0.000	0.000
457	A	458	CYS	0	-0.066	-0.036	42.603	0.002	0.002	0.000	0.000	0.000	0.000
458	A	459	GLY	0	-0.045	-0.010	45.485	0.002	0.002	0.000	0.000	0.000	0.000
459	A	460	GLU	-1	-0.898	-0.929	47.006	-0.036	-0.036	0.000	0.000	0.000	0.000
460	A	461	GLU	-1	-0.904	-0.970	47.014	-0.040	-0.040	0.000	0.000	0.000	0.000
461	A	462	PRO	0	-0.029	-0.030	43.303	0.000	0.000	0.000	0.000	0.000	0.000
462	A	463	SER	0	-0.057	-0.033	45.817	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	464	VAL	0	0.041	0.023	47.501	0.000	0.000	0.000	0.000	0.000	0.000
464	A	465	VAL	0	0.041	0.030	48.345	0.001	0.001	0.000	0.000	0.000	0.000
465	A	466	ALA	0	0.010	-0.002	46.035	0.000	0.000	0.000	0.000	0.000	0.000
466	A	467	ASN	0	-0.068	-0.032	48.093	0.000	0.000	0.000	0.000	0.000	0.000
467	A	468	THR	0	0.012	0.007	51.170	0.001	0.001	0.000	0.000	0.000	0.000
468	A	469	VAL	0	-0.002	0.005	48.540	0.001	0.001	0.000	0.000	0.000	0.000
469	A	470	LYS	1	0.827	0.903	45.790	0.048	0.048	0.000	0.000	0.000	0.000
470	A	471	GLY	0	-0.014	0.015	51.458	0.001	0.001	0.000	0.000	0.000	0.000
471	A	472	GLY	0	-0.017	-0.004	54.266	0.001	0.001	0.000	0.000	0.000	0.000
472	A	473	ASP	-1	-0.868	-0.944	54.514	-0.036	-0.036	0.000	0.000	0.000	0.000
473	A	474	GLY	0	-0.009	-0.010	53.392	0.000	0.000	0.000	0.000	0.000	0.000
474	A	475	ASN	0	0.025	0.004	50.829	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	476	TYR	0	0.027	0.050	53.063	0.001	0.001	0.000	0.000	0.000	0.000
476	A	477	GLY	0	-0.014	-0.030	51.546	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	478	TYR	0	0.047	0.009	48.384	0.001	0.001	0.000	0.000	0.000	0.000
478	A	479	ASN	0	0.052	0.013	50.061	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	480	ALA	0	-0.020	-0.014	46.816	0.000	0.000	0.000	0.000	0.000	0.000
480	A	481	ALA	0	-0.044	-0.020	48.586	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	482	THR	0	-0.046	-0.062	50.889	0.000	0.000	0.000	0.000	0.000	0.000
482	A	483	GLU	-1	-0.920	-0.922	51.992	-0.037	-0.037	0.000	0.000	0.000	0.000
483	A	484	GLU	-1	-0.893	-0.918	54.333	-0.031	-0.031	0.000	0.000	0.000	0.000
484	A	485	TYR	0	0.004	-0.018	52.470	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	486	GLY	0	0.042	0.018	56.002	0.002	0.002	0.000	0.000	0.000	0.000
486	A	487	ASN	0	-0.053	-0.040	55.763	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	488	MET	0	-0.003	-0.014	49.213	0.001	0.001	0.000	0.000	0.000	0.000
488	A	489	ILE	0	0.017	0.015	50.768	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	490	ASP	-1	-0.887	-0.934	53.494	-0.033	-0.033	0.000	0.000	0.000	0.000
490	A	491	MET	0	-0.093	-0.032	53.922	0.001	0.001	0.000	0.000	0.000	0.000
491	A	492	GLY	0	0.019	0.015	52.941	0.000	0.000	0.000	0.000	0.000	0.000
492	A	493	ILE	0	-0.053	-0.016	48.044	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	494	LEU	0	-0.031	-0.028	47.475	0.000	0.000	0.000	0.000	0.000	0.000
494	A	495	ASP	-1	-0.837	-0.916	42.658	-0.060	-0.060	0.000	0.000	0.000	0.000
495	A	496	PRO	0	0.062	0.019	42.719	0.002	0.002	0.000	0.000	0.000	0.000
496	A	497	THR	0	-0.050	-0.049	42.812	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	498	LYS	1	0.862	0.930	38.149	0.066	0.066	0.000	0.000	0.000	0.000
498	A	499	VAL	0	0.056	0.034	38.141	-0.004	-0.004	0.000	0.000	0.000	0.000
499	A	500	THR	0	-0.007	0.007	37.712	-0.004	-0.004	0.000	0.000	0.000	0.000
500	A	501	ARG	1	0.778	0.836	36.614	0.068	0.068	0.000	0.000	0.000	0.000
501	A	502	SER	0	-0.049	-0.037	34.579	-0.004	-0.004	0.000	0.000	0.000	0.000
502	A	503	ALA	0	0.006	0.007	33.784	-0.006	-0.006	0.000	0.000	0.000	0.000
503	A	504	LEU	0	-0.003	-0.005	33.465	-0.005	-0.005	0.000	0.000	0.000	0.000
504	A	505	GLN	0	0.012	0.001	33.870	-0.003	-0.003	0.000	0.000	0.000	0.000
505	A	506	TYR	0	0.013	0.013	29.084	-0.006	-0.006	0.000	0.000	0.000	0.000
506	A	507	ALA	0	0.004	0.009	29.051	-0.008	-0.008	0.000	0.000	0.000	0.000
507	A	508	ALA	0	0.001	-0.011	29.429	-0.005	-0.005	0.000	0.000	0.000	0.000
508	A	509	SER	0	-0.059	-0.009	27.871	-0.006	-0.006	0.000	0.000	0.000	0.000
509	A	510	VAL	0	0.046	0.012	23.294	-0.006	-0.006	0.000	0.000	0.000	0.000
510	A	511	ALA	0	0.018	0.004	25.091	-0.007	-0.007	0.000	0.000	0.000	0.000
511	A	512	GLY	0	-0.015	-0.029	27.091	0.000	0.000	0.000	0.000	0.000	0.000
512	A	513	LEU	0	-0.002	-0.007	22.706	0.000	0.000	0.000	0.000	0.000	0.000
513	A	514	MET	0	-0.007	0.003	21.628	-0.009	-0.009	0.000	0.000	0.000	0.000
514	A	515	ILE	0	-0.022	-0.008	23.407	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	516	THR	0	-0.040	-0.019	24.303	0.008	0.008	0.000	0.000	0.000	0.000
516	A	517	THR	0	-0.054	-0.013	18.748	-0.011	-0.011	0.000	0.000	0.000	0.000
517	A	518	GLU	-1	-0.816	-0.910	20.502	-0.121	-0.121	0.000	0.000	0.000	0.000
518	A	519	CYS	0	-0.069	-0.026	15.302	-0.008	-0.008	0.000	0.000	0.000	0.000
519	A	520	MET	0	-0.007	0.017	13.738	0.004	0.004	0.000	0.000	0.000	0.000
520	A	521	VAL	0	0.023	0.004	7.924	-0.013	-0.013	0.000	0.000	0.000	0.000
521	A	522	THR	0	0.040	0.020	7.663	-0.044	-0.044	0.000	0.000	0.000	0.000
522	A	523	ASP	-1	-0.856	-0.921	2.666	-4.798	-3.097	0.767	-1.210	-1.259	-0.014
523	A	524	LEU	0	0.021	0.000	4.654	0.369	0.419	-0.001	-0.003	-0.045	0.000
524	A	525	PRO	0	-0.006	0.014	6.735	-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:2:ALA)