FMO DATABASE

FMODB ID: K3MV3

Calculation Name: 1M1C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1M1C

Chain ID: A

ChEMBL ID:

UniProt ID: P32503

Base Structure: X-ray

Registration Date: 2023-06-19

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	651
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15315032.982607
FMO2-HF: Nuclear repulsion	15058527.595825
FMO2-HF: Total energy	-256505.386782
FMO2-MP2: Total energy	-257253.985428

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:1:MET)

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

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.
-36.658	-15.061	12.878	-11.354	-23.121	-0.073

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.007

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	3	ARG	1	0.946	0.970	3.233	-1.651	0.471	0.022	-0.879	-1.265	0.005
4	A	4	PHE	0	0.010	0.009	2.690	-1.864	-0.661	0.327	-0.408	-1.123	0.002
5	A	5	VAL	0	0.033	0.014	4.215	-0.813	-0.336	0.000	-0.154	-0.323	0.000
6	A	6	THR	0	-0.061	-0.037	6.207	0.326	0.326	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.832	0.896	7.835	-0.587	-0.587	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.003	0.014	7.353	0.050	0.050	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.021	0.024	10.670	-0.055	-0.055	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.024	-0.022	12.943	-0.050	-0.050	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.836	-0.889	11.495	0.369	0.369	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.901	0.942	13.565	-0.119	-0.119	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.075	-0.042	14.981	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.057	0.028	10.220	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.963	-0.993	12.316	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.001	0.013	8.538	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.026	0.002	11.332	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.018	0.005	11.540	0.044	0.044	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.015	0.007	12.269	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.025	0.002	14.633	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.065	-0.040	18.058	0.019	0.019	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.870	-0.942	20.472	0.065	0.065	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.904	0.954	24.147	-0.072	-0.072	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.071	0.045	20.896	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.030	-0.016	20.272	0.014	0.014	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.019	0.019	14.149	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.019	0.017	19.795	0.008	0.008	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.009	0.016	17.042	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.010	-0.020	19.181	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.038	0.000	18.721	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.913	0.972	21.967	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.029	0.019	23.794	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.848	0.916	25.595	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.003	-0.001	27.500	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.818	-0.912	29.651	0.055	0.055	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.000	-0.001	32.270	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.840	0.914	31.227	-0.073	-0.073	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.050	0.014	36.994	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.795	-0.875	40.170	0.041	0.041	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.046	-0.026	40.547	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.023	0.010	41.229	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.015	0.004	35.293	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.007	0.005	36.891	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.030	-0.012	33.130	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.875	0.952	31.659	-0.065	-0.065	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.018	0.006	29.554	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.065	-0.051	27.034	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.052	-0.032	27.017	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.028	0.007	22.041	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.018	-0.023	22.135	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.005	-0.004	18.173	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.927	0.957	19.336	-0.101	-0.101	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.022	-0.013	13.957	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.026	-0.005	17.478	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.013	0.009	14.571	0.017	0.017	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.032	0.015	17.131	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.013	-0.006	18.863	0.010	0.010	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.001	-0.009	19.820	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.015	0.003	16.171	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.027	0.018	18.826	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.031	-0.025	16.769	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.028	0.007	19.162	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.015	-0.009	17.123	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.011	-0.014	19.881	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.928	-0.942	20.085	-0.073	-0.073	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.089	0.054	18.550	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.011	-0.005	18.048	0.012	0.012	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.064	-0.060	18.348	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.015	-0.002	15.141	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.001	-0.006	17.071	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.858	-0.944	14.439	-0.313	-0.313	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.005	-0.024	14.787	-0.079	-0.079	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.097	-0.041	16.598	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.026	0.012	20.298	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.864	0.914	22.147	0.235	0.235	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.786	0.892	24.003	0.128	0.128	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.033	-0.062	25.688	0.012	0.012	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.016	0.002	21.735	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.035	-0.011	25.171	0.011	0.011	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.043	-0.032	24.577	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.908	-0.952	22.321	-0.146	-0.146	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.054	0.022	20.758	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.027	0.024	21.570	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.012	0.009	25.066	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.016	0.013	26.214	0.013	0.013	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.025	0.000	29.145	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.835	-0.912	31.538	-0.090	-0.090	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.047	-0.044	30.962	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.001	0.007	28.770	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.043	-0.027	31.852	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.061	-0.038	35.302	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.716	-0.818	31.659	-0.108	-0.108	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.054	-0.025	33.189	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.899	0.956	36.144	0.069	0.069	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.051	-0.015	37.399	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.013	0.013	33.809	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	CYS	0	-0.046	-0.005	35.067	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.044	0.023	37.865	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.039	-0.023	37.849	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.040	0.023	41.324	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.057	0.017	42.889	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.034	-0.001	43.892	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.018	0.015	42.038	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.027	0.007	38.716	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.027	-0.009	39.487	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.011	0.004	41.661	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	HIS	1	0.899	0.951	33.623	0.078	0.078	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.009	0.000	36.806	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	TYR	0	0.002	0.006	37.770	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.001	0.003	37.285	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.059	-0.029	31.548	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.039	-0.028	33.876	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.019	-0.002	34.405	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	TRP	0	-0.030	-0.010	30.394	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.931	0.989	27.382	0.062	0.062	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.047	0.002	25.231	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.014	-0.005	18.938	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.739	-0.866	17.599	-0.244	-0.244	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.030	-0.004	14.774	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	120	HIS	1	0.848	0.896	13.687	0.272	0.272	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.027	0.019	10.098	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.059	0.036	11.883	0.046	0.046	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.005	0.014	14.636	0.024	0.024	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.044	-0.041	9.778	0.011	0.011	0.000	0.000	0.000	0.000
125	A	125	MET	0	0.024	0.023	10.180	0.014	0.014	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.026	0.030	11.307	0.086	0.086	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.014	-0.003	12.920	0.018	0.018	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.015	0.011	6.502	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.811	0.907	10.932	-0.061	-0.061	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.039	0.016	12.853	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.001	-0.006	11.360	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.046	-0.059	8.894	0.121	0.121	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.027	0.014	14.227	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.016	0.006	17.498	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.016	-0.017	14.998	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.021	-0.002	16.680	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.002	0.006	19.875	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.809	-0.864	20.144	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.103	-0.054	18.078	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.008	0.003	23.017	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.037	-0.030	21.125	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.044	0.005	21.190	0.010	0.010	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.005	-0.004	23.348	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.047	0.027	24.141	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.026	-0.002	23.408	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.818	-0.920	24.209	0.071	0.071	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.012	-0.003	23.510	0.010	0.010	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.022	-0.004	24.154	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	149	MET	0	0.021	0.065	27.104	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.023	0.006	28.711	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	HIS	0	0.000	-0.016	30.649	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.743	-0.867	33.631	0.061	0.061	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.065	-0.045	35.151	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	HIS	1	0.761	0.855	37.368	-0.055	-0.055	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.051	0.034	35.271	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.869	0.902	34.926	-0.052	-0.052	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.010	0.027	29.319	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.957	0.974	30.785	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.036	0.012	26.636	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.012	-0.004	29.295	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.014	0.011	25.476	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.010	-0.015	27.668	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.030	0.011	26.536	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.784	-0.875	29.204	0.054	0.054	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.843	-0.956	26.969	0.073	0.073	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.095	-0.079	29.335	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.051	-0.014	32.627	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.009	-0.001	29.917	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.008	0.012	26.852	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.038	0.005	27.399	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	GLN	0	-0.031	-0.021	26.270	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.016	0.011	19.363	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.008	-0.012	23.664	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	TRP	0	0.004	-0.025	22.203	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.013	0.002	20.497	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.002	0.010	23.687	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.782	-0.863	26.014	0.015	0.015	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.843	0.906	29.495	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.073	-0.038	32.365	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.013	-0.013	32.668	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.862	-0.933	28.874	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.019	0.015	31.759	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.008	-0.014	27.675	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.003	0.006	25.544	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.820	-0.902	28.720	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	186	TRP	0	0.066	0.038	26.554	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.044	0.006	29.009	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.023	-0.010	29.471	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.012	-0.016	29.144	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.034	0.014	29.720	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.871	-0.919	32.044	-0.069	-0.069	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.001	-0.011	32.087	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.034	-0.034	31.923	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.017	0.023	29.815	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.015	-0.016	31.886	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.006	-0.005	32.052	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.755	-0.886	29.435	-0.088	-0.088	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.022	0.028	28.285	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.043	0.021	23.247	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	200	TYR	0	0.053	0.019	24.407	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.025	0.026	19.829	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.755	-0.865	20.770	-0.150	-0.150	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.028	0.002	19.534	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.879	0.937	21.834	0.156	0.156	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.059	-0.016	20.622	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.055	-0.009	18.173	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.011	-0.014	22.066	0.011	0.011	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.108	0.040	24.002	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.037	0.012	24.358	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.778	-0.850	19.931	-0.134	-0.134	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.009	0.003	20.789	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	ASN	0	0.044	0.015	22.879	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.025	0.011	15.860	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.016	-0.018	17.884	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.014	-0.003	19.827	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.005	0.025	22.448	0.007	0.007	0.000	0.000	0.000	0.000
217	A	217	MET	0	-0.074	-0.023	16.933	0.011	0.011	0.000	0.000	0.000	0.000
218	A	218	MET	0	-0.054	-0.015	19.156	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.002	0.000	21.008	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.827	0.916	22.376	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	221	TRP	0	-0.061	-0.047	17.699	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.028	-0.032	22.333	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.803	0.900	19.671	-0.117	-0.117	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.812	0.898	23.551	-0.034	-0.034	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.056	-0.016	21.775	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	ASN	0	0.009	-0.006	22.950	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.006	0.003	17.680	0.014	0.014	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.040	0.028	15.391	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.046	-0.025	11.919	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.811	-0.927	14.897	0.084	0.084	0.000	0.000	0.000	0.000
231	A	231	TYR	0	0.018	0.011	13.829	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.772	-0.859	19.177	0.033	0.033	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.050	-0.034	19.136	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.054	0.019	21.263	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.047	-0.032	22.123	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.074	-0.040	17.838	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.007	-0.006	21.640	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.845	-0.916	24.571	-0.033	-0.033	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.760	0.880	27.835	0.051	0.051	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.061	-0.068	24.602	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.022	0.025	26.838	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	TYR	0	0.025	0.003	24.629	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.766	0.870	25.050	0.118	0.118	0.000	0.000	0.000	0.000
244	A	244	HIS	0	-0.001	-0.031	24.904	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.020	-0.002	27.362	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.011	-0.002	29.928	0.006	0.006	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.020	-0.001	30.392	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.062	-0.038	27.449	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	GLN	0	0.033	0.018	30.705	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.868	-0.928	29.573	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.039	0.026	27.459	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.910	-0.958	29.570	-0.041	-0.041	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.778	-0.894	32.237	-0.030	-0.030	0.000	0.000	0.000	0.000
254	A	254	TRP	0	-0.078	-0.044	28.820	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	ILE	0	-0.057	-0.022	28.886	0.004	0.004	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.938	-0.954	33.184	-0.021	-0.021	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.062	-0.020	36.250	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.955	-0.969	37.947	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.708	0.835	32.486	0.031	0.031	0.000	0.000	0.000	0.000
260	A	260	THR	0	0.015	-0.007	36.119	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.757	-0.887	32.106	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.882	-0.895	31.613	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.033	-0.031	32.077	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	PHE	0	-0.005	0.014	26.524	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.857	0.924	27.011	0.012	0.012	0.000	0.000	0.000	0.000
266	A	266	PRO	0	0.018	0.002	22.445	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	PRO	0	-0.053	-0.013	21.076	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	SER	0	0.050	0.006	21.291	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.009	-0.045	16.362	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.936	0.962	16.216	0.065	0.065	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.006	-0.013	17.456	-0.023	-0.023	0.000	0.000	0.000	0.000
272	A	272	MET	0	-0.007	0.035	15.979	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.026	0.012	10.813	-0.028	-0.028	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.097	-0.081	13.611	-0.051	-0.051	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.033	0.025	16.303	-0.025	-0.025	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.024	0.010	9.955	-0.027	-0.027	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.925	0.972	11.858	0.194	0.194	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.845	0.891	12.859	0.109	0.109	0.000	0.000	0.000	0.000
279	A	279	TYR	0	0.029	0.033	13.969	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.012	0.007	9.141	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ASN	0	0.009	0.014	12.592	-0.087	-0.087	0.000	0.000	0.000	0.000
282	A	282	HIS	0	-0.072	-0.037	14.283	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	283	ASN	0	-0.074	-0.056	15.574	0.023	0.023	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.893	0.940	13.918	0.296	0.296	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.020	-0.002	11.793	-0.020	-0.020	0.000	0.000	0.000	0.000
286	A	286	TYR	0	0.045	0.015	8.733	-0.056	-0.056	0.000	0.000	0.000	0.000
287	A	287	ASN	0	0.046	0.012	7.567	-0.392	-0.392	0.000	0.000	0.000	0.000
288	A	288	GLN	0	0.047	0.025	8.422	-0.055	-0.055	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.008	-0.022	4.674	-0.018	0.083	-0.001	-0.004	-0.096	0.000
290	A	290	TYR	0	-0.071	-0.051	2.492	-2.230	-0.205	1.104	-0.797	-2.332	-0.004
291	A	291	THR	0	0.025	0.007	4.288	0.012	0.222	0.000	-0.020	-0.189	0.000
292	A	292	ALA	0	0.009	0.007	7.018	0.315	0.315	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.014	-0.014	2.805	-0.224	0.219	0.138	-0.128	-0.452	-0.001
294	A	294	GLN	0	0.060	0.071	3.143	0.394	2.536	0.378	-0.740	-1.780	-0.005
295	A	295	LEU	0	-0.023	-0.010	4.709	-0.203	-0.168	0.003	0.039	-0.077	0.000
296	A	296	LEU	0	-0.015	-0.017	7.738	-0.026	-0.026	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.004	-0.012	5.031	-0.253	-0.145	0.000	-0.020	-0.088	0.000
298	A	298	GLN	0	-0.015	-0.018	6.560	-0.322	-0.322	0.000	0.000	0.000	0.000
299	A	299	ILE	0	-0.015	0.004	8.981	-0.126	-0.126	0.000	0.000	0.000	0.000
300	A	300	MET	0	-0.071	-0.014	8.406	-0.122	-0.122	0.000	0.000	0.000	0.000
301	A	301	MET	0	-0.036	-0.007	10.891	-0.068	-0.068	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.931	0.977	13.463	-0.159	-0.159	0.000	0.000	0.000	0.000
303	A	303	PRO	0	-0.001	-0.010	14.893	-0.015	-0.015	0.000	0.000	0.000	0.000
304	A	304	VAL	0	-0.023	-0.011	17.406	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	305	PRO	0	0.008	0.035	21.188	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.039	-0.017	23.575	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	307	CYS	0	-0.029	0.001	26.756	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	308	ALA	0	0.088	0.034	27.851	0.005	0.005	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.833	-0.935	28.863	0.082	0.082	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.043	-0.023	24.891	0.004	0.004	0.000	0.000	0.000	0.000
311	A	311	TYR	0	-0.040	-0.071	23.922	0.011	0.011	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.032	0.018	25.723	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	TRP	0	-0.015	-0.007	15.598	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.056	-0.034	20.179	0.008	0.008	0.000	0.000	0.000	0.000
315	A	315	MET	0	-0.031	0.003	22.315	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	316	HIS	1	0.821	0.904	22.226	-0.109	-0.109	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.836	-0.935	20.241	0.154	0.154	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.040	-0.009	15.976	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.003	-0.006	18.041	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.002	-0.009	14.103	0.007	0.007	0.000	0.000	0.000	0.000
321	A	321	ASN	0	-0.015	0.018	15.793	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.010	-0.018	12.911	-0.019	-0.019	0.000	0.000	0.000	0.000
323	A	323	PRO	0	0.036	0.018	14.155	0.001	0.001	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.883	0.917	16.970	0.045	0.045	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.038	0.029	16.837	-0.026	-0.026	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.022	0.014	18.664	0.013	0.013	0.000	0.000	0.000	0.000
327	A	327	SER	0	-0.069	-0.060	18.934	-0.032	-0.032	0.000	0.000	0.000	0.000
328	A	328	ILE	0	0.024	0.006	20.991	0.019	0.019	0.000	0.000	0.000	0.000
329	A	329	ARG	1	0.805	0.904	16.124	0.340	0.340	0.000	0.000	0.000	0.000
330	A	330	GLY	0	0.012	0.020	21.764	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.777	0.915	24.195	0.116	0.116	0.000	0.000	0.000	0.000
332	A	332	TYR	0	0.017	-0.001	26.293	0.015	0.015	0.000	0.000	0.000	0.000
333	A	333	PRO	0	0.002	0.010	26.292	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	334	PHE	0	0.017	0.001	27.163	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	335	LEU	0	0.034	0.033	23.377	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	336	LEU	0	-0.027	0.008	19.004	-0.015	-0.015	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.051	-0.023	21.894	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.038	0.014	23.588	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.811	-0.896	22.015	-0.232	-0.232	0.000	0.000	0.000	0.000
340	A	340	ALA	0	-0.022	-0.021	16.940	0.010	0.010	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.020	0.004	18.803	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.012	-0.006	16.683	-0.029	-0.029	0.000	0.000	0.000	0.000
343	A	343	ILE	0	0.035	0.047	11.696	-0.056	-0.056	0.000	0.000	0.000	0.000
344	A	344	GLN	0	0.036	0.002	9.015	0.072	0.072	0.000	0.000	0.000	0.000
345	A	345	ALA	0	0.019	-0.004	9.934	-0.138	-0.138	0.000	0.000	0.000	0.000
346	A	346	THR	0	0.014	0.011	3.581	0.106	0.305	0.005	-0.037	-0.167	0.000
347	A	347	ALA	0	0.058	0.035	5.328	-0.905	-0.905	0.000	0.000	0.000	0.000
348	A	348	LEU	0	-0.014	-0.005	6.293	-0.115	-0.115	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.937	-0.977	5.772	-0.361	-0.361	0.000	0.000	0.000	0.000
350	A	350	ASP	-1	-0.763	-0.892	2.361	-19.483	-13.217	3.132	-4.601	-4.796	-0.052
351	A	351	TRP	0	-0.022	-0.028	4.228	0.582	0.793	0.000	-0.024	-0.187	0.000
352	A	352	SER	0	-0.011	-0.014	5.857	0.295	0.295	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.001	-0.008	5.566	0.293	0.293	0.000	0.000	0.000	0.000
354	A	354	ILE	0	-0.014	0.001	2.712	-0.540	0.328	0.680	-0.202	-1.346	0.001
355	A	355	MET	0	-0.080	-0.032	5.965	0.274	0.274	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.055	-0.017	9.363	0.124	0.124	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.810	0.899	9.031	0.208	0.208	0.000	0.000	0.000	0.000
358	A	358	PRO	0	0.054	0.036	7.966	0.052	0.052	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.804	-0.905	8.728	0.207	0.207	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.006	0.001	3.949	-0.224	0.074	0.001	-0.046	-0.253	0.000
361	A	361	VAL	0	0.047	0.021	4.466	-0.152	0.295	0.012	-0.108	-0.352	0.001
362	A	362	PHE	0	0.034	0.018	5.508	-0.250	-0.168	-0.001	-0.004	-0.077	0.000
363	A	363	THR	0	0.025	0.005	7.862	-0.126	-0.126	0.000	0.000	0.000	0.000
364	A	364	TYR	0	-0.065	-0.064	2.783	-6.552	-3.182	4.908	-1.974	-6.305	-0.020
365	A	365	ALA	0	0.053	0.029	5.260	-0.221	-0.159	-0.001	-0.002	-0.059	0.000
366	A	366	MET	0	-0.010	0.005	7.407	-0.143	-0.143	0.000	0.000	0.000	0.000
367	A	367	GLN	0	0.028	0.009	7.327	-0.125	-0.125	0.000	0.000	0.000	0.000
368	A	368	VAL	0	0.004	-0.001	5.534	0.013	0.013	0.000	0.000	0.000	0.000
369	A	369	SER	0	0.010	0.003	8.517	-0.012	-0.012	0.000	0.000	0.000	0.000
370	A	370	VAL	0	-0.003	-0.025	11.727	-0.023	-0.023	0.000	0.000	0.000	0.000
371	A	371	ALA	0	0.012	-0.001	10.296	-0.008	-0.008	0.000	0.000	0.000	0.000
372	A	372	LEU	0	-0.006	0.023	11.766	0.012	0.012	0.000	0.000	0.000	0.000
373	A	373	ASN	0	0.016	-0.017	13.231	-0.017	-0.017	0.000	0.000	0.000	0.000
374	A	374	THR	0	-0.028	-0.032	15.445	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	375	GLY	0	0.023	0.012	14.987	-0.011	-0.011	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.015	-0.007	15.985	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	377	TYR	0	0.005	0.003	18.260	-0.014	-0.014	0.000	0.000	0.000	0.000
378	A	378	LEU	0	-0.002	-0.038	18.710	-0.013	-0.013	0.000	0.000	0.000	0.000
379	A	379	ARG	1	0.762	0.892	19.359	-0.139	-0.139	0.000	0.000	0.000	0.000
380	A	380	ARG	1	0.882	0.925	21.186	-0.115	-0.115	0.000	0.000	0.000	0.000
381	A	381	VAL	0	-0.018	-0.009	24.154	-0.007	-0.007	0.000	0.000	0.000	0.000
382	A	382	LYS	1	0.881	0.938	19.055	-0.207	-0.207	0.000	0.000	0.000	0.000
383	A	383	LYS	1	0.943	0.989	24.105	-0.101	-0.101	0.000	0.000	0.000	0.000
384	A	384	THR	0	-0.128	-0.053	26.107	-0.009	-0.009	0.000	0.000	0.000	0.000
385	A	385	GLY	0	0.058	0.033	27.733	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	386	PHE	0	-0.032	-0.016	26.181	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	387	GLY	0	-0.054	-0.042	25.845	0.009	0.009	0.000	0.000	0.000	0.000
388	A	388	THR	0	-0.032	-0.007	24.172	0.016	0.016	0.000	0.000	0.000	0.000
389	A	389	THR	0	-0.029	-0.015	25.567	-0.010	-0.010	0.000	0.000	0.000	0.000
390	A	390	ILE	0	-0.054	-0.014	22.192	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	391	ASP	-1	-0.951	-0.975	25.292	0.103	0.103	0.000	0.000	0.000	0.000
392	A	392	ASP	-1	-0.866	-0.947	22.407	0.140	0.140	0.000	0.000	0.000	0.000
393	A	393	SER	0	-0.020	-0.018	25.496	0.001	0.001	0.000	0.000	0.000	0.000
394	A	394	TYR	0	-0.037	-0.046	19.430	0.012	0.012	0.000	0.000	0.000	0.000
395	A	395	GLU	-1	-0.923	-0.952	21.779	0.094	0.094	0.000	0.000	0.000	0.000
396	A	396	ASP	-1	-0.831	-0.910	23.787	0.083	0.083	0.000	0.000	0.000	0.000
397	A	397	GLY	0	0.031	0.021	21.749	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	398	ALA	0	-0.010	-0.010	16.278	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	399	PHE	0	-0.083	-0.045	15.939	0.009	0.009	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.110	0.064	18.759	-0.006	-0.006	0.000	0.000	0.000	0.000
401	A	401	GLN	0	-0.089	-0.036	16.865	-0.011	-0.011	0.000	0.000	0.000	0.000
402	A	402	PRO	0	0.018	-0.002	16.623	0.019	0.019	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.821	-0.908	12.703	0.004	0.004	0.000	0.000	0.000	0.000
404	A	404	THR	0	-0.007	-0.034	11.701	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	405	PHE	0	-0.015	0.023	13.203	0.053	0.053	0.000	0.000	0.000	0.000
406	A	406	VAL	0	0.017	0.002	9.660	0.022	0.022	0.000	0.000	0.000	0.000
407	A	407	GLN	0	-0.046	-0.026	7.975	0.093	0.093	0.000	0.000	0.000	0.000
408	A	408	ALA	0	0.037	0.011	10.222	0.084	0.084	0.000	0.000	0.000	0.000
409	A	409	ALA	0	0.020	0.020	12.953	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	LEU	0	0.024	0.019	6.961	0.003	0.003	0.000	0.000	0.000	0.000
411	A	411	ALA	0	-0.012	0.022	10.693	0.007	0.007	0.000	0.000	0.000	0.000
412	A	412	CYS	0	-0.050	-0.010	11.724	-0.036	-0.036	0.000	0.000	0.000	0.000
413	A	413	CYS	0	-0.021	-0.006	13.846	-0.037	-0.037	0.000	0.000	0.000	0.000
414	A	414	THR	0	-0.038	-0.062	9.681	0.030	0.030	0.000	0.000	0.000	0.000
415	A	415	GLY	0	-0.027	-0.001	12.708	-0.021	-0.021	0.000	0.000	0.000	0.000
416	A	416	GLN	0	-0.070	-0.049	8.638	-0.090	-0.090	0.000	0.000	0.000	0.000
417	A	417	ASP	-1	-0.816	-0.884	7.628	0.811	0.811	0.000	0.000	0.000	0.000
418	A	418	ALA	0	-0.007	0.004	6.487	0.764	0.764	0.000	0.000	0.000	0.000
419	A	419	PRO	0	-0.032	-0.012	2.203	-1.488	-0.649	2.172	-1.233	-1.779	0.000
420	A	420	LEU	0	0.032	0.027	4.500	-0.519	-0.430	-0.001	-0.012	-0.075	0.000
421	A	421	ASN	0	0.033	0.003	5.733	-0.601	-0.601	0.000	0.000	0.000	0.000
422	A	422	GLY	0	0.004	0.015	7.722	-0.266	-0.266	0.000	0.000	0.000	0.000
423	A	423	MET	0	-0.061	-0.014	9.435	0.041	0.041	0.000	0.000	0.000	0.000
424	A	424	SER	0	-0.017	-0.022	12.645	0.046	0.046	0.000	0.000	0.000	0.000
425	A	425	ASP	-1	-0.843	-0.910	15.681	-0.028	-0.028	0.000	0.000	0.000	0.000
426	A	426	VAL	0	-0.005	0.015	11.518	0.000	0.000	0.000	0.000	0.000	0.000
427	A	427	TYR	0	-0.059	-0.056	12.153	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	428	VAL	0	0.026	0.012	11.137	0.005	0.005	0.000	0.000	0.000	0.000
429	A	429	THR	0	-0.022	-0.007	13.866	0.012	0.012	0.000	0.000	0.000	0.000
430	A	430	TYR	0	0.047	0.022	15.372	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	PRO	0	0.039	0.015	19.695	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	432	ASP	-1	-0.840	-0.899	22.396	0.100	0.100	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.039	-0.034	21.102	0.000	0.000	0.000	0.000	0.000	0.000
434	A	434	LEU	0	-0.045	-0.009	21.069	0.009	0.009	0.000	0.000	0.000	0.000
435	A	435	GLU	-1	-0.855	-0.903	23.338	0.077	0.077	0.000	0.000	0.000	0.000
436	A	436	PHE	0	-0.052	-0.042	23.430	0.007	0.007	0.000	0.000	0.000	0.000
437	A	437	ASP	-1	-0.912	-0.960	27.371	0.072	0.072	0.000	0.000	0.000	0.000
438	A	438	ALA	0	0.036	0.030	27.121	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	439	VAL	0	0.004	-0.007	28.953	0.004	0.004	0.000	0.000	0.000	0.000
440	A	440	THR	0	-0.062	-0.026	27.188	0.003	0.003	0.000	0.000	0.000	0.000
441	A	441	GLN	0	0.033	0.016	29.984	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	442	VAL	0	0.043	0.013	28.760	0.002	0.002	0.000	0.000	0.000	0.000
443	A	443	PRO	0	-0.042	-0.020	31.628	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	444	ILE	0	-0.096	-0.054	33.458	0.003	0.003	0.000	0.000	0.000	0.000
445	A	445	THR	0	-0.014	-0.011	35.763	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	446	VAL	0	0.040	0.009	38.787	0.001	0.001	0.000	0.000	0.000	0.000
447	A	447	ILE	0	-0.040	-0.019	40.138	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	448	GLU	-1	-0.930	-0.940	41.249	0.042	0.042	0.000	0.000	0.000	0.000
449	A	449	PRO	0	0.011	-0.004	41.893	0.002	0.002	0.000	0.000	0.000	0.000
450	A	450	ALA	0	-0.071	-0.025	40.125	0.000	0.000	0.000	0.000	0.000	0.000
451	A	451	GLY	0	-0.005	0.010	40.663	0.000	0.000	0.000	0.000	0.000	0.000
452	A	452	TYR	0	0.002	-0.002	33.909	0.001	0.001	0.000	0.000	0.000	0.000
453	A	453	ASN	0	-0.045	-0.019	34.950	-0.005	-0.005	0.000	0.000	0.000	0.000
454	A	454	ILE	0	-0.012	-0.023	37.766	0.001	0.001	0.000	0.000	0.000	0.000
455	A	455	VAL	0	0.008	0.009	38.562	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	456	ASP	-1	-0.885	-0.935	39.709	0.044	0.044	0.000	0.000	0.000	0.000
457	A	457	ASP	-1	-0.929	-0.952	39.876	0.044	0.044	0.000	0.000	0.000	0.000
458	A	458	HIS	0	-0.019	-0.017	35.042	0.004	0.004	0.000	0.000	0.000	0.000
459	A	459	LEU	0	-0.042	-0.004	31.881	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	460	VAL	0	0.021	-0.002	33.366	0.003	0.003	0.000	0.000	0.000	0.000
461	A	461	VAL	0	-0.039	-0.023	28.819	0.001	0.001	0.000	0.000	0.000	0.000
462	A	462	VAL	0	0.017	0.024	29.467	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	463	GLY	0	0.035	0.036	25.611	0.004	0.004	0.000	0.000	0.000	0.000
464	A	464	VAL	0	-0.002	-0.016	19.758	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	465	PRO	0	-0.036	0.021	22.622	0.000	0.000	0.000	0.000	0.000	0.000
466	A	466	VAL	0	0.013	-0.002	21.410	0.009	0.009	0.000	0.000	0.000	0.000
467	A	467	ALA	0	-0.023	-0.005	20.183	-0.008	-0.008	0.000	0.000	0.000	0.000
468	A	468	CYS	0	-0.029	0.021	17.132	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	469	SER	0	0.020	-0.019	18.839	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	470	PRO	0	-0.037	-0.013	17.173	0.010	0.010	0.000	0.000	0.000	0.000
471	A	471	TYR	0	0.014	-0.020	17.950	0.001	0.001	0.000	0.000	0.000	0.000
472	A	472	MET	0	-0.023	0.008	12.974	-0.005	-0.005	0.000	0.000	0.000	0.000
473	A	473	ILE	0	-0.002	-0.028	10.768	-0.009	-0.009	0.000	0.000	0.000	0.000
474	A	474	PHE	0	0.006	-0.008	13.819	0.015	0.015	0.000	0.000	0.000	0.000
475	A	475	PRO	0	-0.026	0.011	14.166	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	476	VAL	0	-0.010	0.014	12.816	0.014	0.014	0.000	0.000	0.000	0.000
477	A	477	ALA	0	0.064	0.005	15.503	-0.033	-0.033	0.000	0.000	0.000	0.000
478	A	478	ALA	0	0.004	0.027	17.877	0.016	0.016	0.000	0.000	0.000	0.000
479	A	479	PHE	0	-0.074	-0.061	18.747	-0.018	-0.018	0.000	0.000	0.000	0.000
480	A	480	ASP	-1	-0.824	-0.909	20.773	0.225	0.225	0.000	0.000	0.000	0.000
481	A	481	THR	0	-0.055	-0.029	23.196	-0.017	-0.017	0.000	0.000	0.000	0.000
482	A	482	ALA	0	0.021	0.007	24.361	0.008	0.008	0.000	0.000	0.000	0.000
483	A	483	ASN	0	0.010	-0.035	22.200	-0.011	-0.011	0.000	0.000	0.000	0.000
484	A	484	PRO	0	0.036	0.019	24.311	0.004	0.004	0.000	0.000	0.000	0.000
485	A	485	TYR	0	-0.014	0.000	19.175	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	486	CYS	0	-0.069	0.009	19.877	0.007	0.007	0.000	0.000	0.000	0.000
487	A	487	GLY	0	0.058	0.043	21.775	-0.006	-0.006	0.000	0.000	0.000	0.000
488	A	488	ASN	0	-0.073	-0.070	22.663	-0.006	-0.006	0.000	0.000	0.000	0.000
489	A	489	PHE	0	0.001	0.021	26.270	0.005	0.005	0.000	0.000	0.000	0.000
490	A	490	VAL	0	0.020	0.004	28.740	-0.006	-0.006	0.000	0.000	0.000	0.000
491	A	491	ILE	0	-0.005	0.007	32.512	0.003	0.003	0.000	0.000	0.000	0.000
492	A	492	LYS	1	0.892	0.939	33.197	-0.084	-0.084	0.000	0.000	0.000	0.000
493	A	493	ALA	0	0.005	-0.005	37.182	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	494	ALA	0	0.027	0.029	39.816	0.002	0.002	0.000	0.000	0.000	0.000
495	A	495	ASN	0	-0.017	-0.012	39.893	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	496	LYS	1	0.949	0.963	41.971	-0.047	-0.047	0.000	0.000	0.000	0.000
497	A	497	TYR	0	0.026	0.020	43.001	0.001	0.001	0.000	0.000	0.000	0.000
498	A	498	LEU	0	-0.013	-0.012	47.282	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	499	ARG	1	0.965	0.970	49.849	-0.031	-0.031	0.000	0.000	0.000	0.000
500	A	500	LYS	1	0.915	0.961	49.583	-0.036	-0.036	0.000	0.000	0.000	0.000
501	A	501	GLY	0	0.034	0.024	45.727	0.001	0.001	0.000	0.000	0.000	0.000
502	A	502	ALA	0	-0.030	-0.007	42.879	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	503	VAL	0	-0.010	0.000	41.716	0.001	0.001	0.000	0.000	0.000	0.000
504	A	504	TYR	0	0.004	-0.005	36.729	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	505	ASP	-1	-0.802	-0.890	34.279	0.073	0.073	0.000	0.000	0.000	0.000
506	A	506	LYS	1	0.799	0.910	31.420	-0.082	-0.082	0.000	0.000	0.000	0.000
507	A	507	LEU	0	0.013	0.021	26.907	0.001	0.001	0.000	0.000	0.000	0.000
508	A	508	GLU	-1	-0.753	-0.892	30.769	0.087	0.087	0.000	0.000	0.000	0.000
509	A	509	ALA	0	-0.006	0.007	33.242	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	510	TRP	0	0.009	-0.012	24.005	-0.002	-0.002	0.000	0.000	0.000	0.000
511	A	511	LYS	1	0.796	0.891	28.672	-0.091	-0.091	0.000	0.000	0.000	0.000
512	A	512	LEU	0	-0.040	-0.011	30.404	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	513	ALA	0	0.050	0.007	33.000	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	514	TRP	0	-0.022	-0.005	25.686	-0.005	-0.005	0.000	0.000	0.000	0.000
515	A	515	ALA	0	0.025	0.009	30.627	-0.002	-0.002	0.000	0.000	0.000	0.000
516	A	516	LEU	0	-0.046	-0.024	31.743	-0.004	-0.004	0.000	0.000	0.000	0.000
517	A	517	ARG	1	0.865	0.932	32.272	-0.071	-0.071	0.000	0.000	0.000	0.000
518	A	518	VAL	0	-0.027	0.000	29.143	-0.005	-0.005	0.000	0.000	0.000	0.000
519	A	519	ALA	0	-0.003	0.002	32.512	-0.003	-0.003	0.000	0.000	0.000	0.000
520	A	520	GLY	0	-0.037	-0.017	35.788	-0.004	-0.004	0.000	0.000	0.000	0.000
521	A	521	TYR	0	-0.038	-0.049	37.226	-0.005	-0.005	0.000	0.000	0.000	0.000
522	A	522	ASP	-1	-0.757	-0.862	37.291	0.061	0.061	0.000	0.000	0.000	0.000
523	A	523	THR	0	0.000	0.008	36.471	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	524	HIS	0	0.000	0.018	38.187	0.002	0.002	0.000	0.000	0.000	0.000
525	A	525	PHE	0	0.000	-0.007	36.414	0.000	0.000	0.000	0.000	0.000	0.000
526	A	526	LYS	1	0.947	0.969	40.707	-0.044	-0.044	0.000	0.000	0.000	0.000
527	A	527	VAL	0	0.027	0.022	37.838	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	528	TYR	0	-0.012	-0.009	40.302	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	529	GLY	0	0.060	0.041	41.104	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	530	ASP	-1	-0.939	-0.971	41.217	0.051	0.051	0.000	0.000	0.000	0.000
531	A	531	THR	0	0.129	0.065	36.231	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	532	HIS	1	0.763	0.912	36.478	-0.051	-0.051	0.000	0.000	0.000	0.000
533	A	533	GLY	0	0.066	0.023	36.219	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	534	LEU	0	-0.008	-0.014	37.660	-0.003	-0.003	0.000	0.000	0.000	0.000
535	A	535	THR	0	-0.042	-0.014	38.286	0.002	0.002	0.000	0.000	0.000	0.000
536	A	536	LYS	1	0.849	0.907	37.326	-0.054	-0.054	0.000	0.000	0.000	0.000
537	A	537	PHE	0	-0.047	-0.035	32.345	0.001	0.001	0.000	0.000	0.000	0.000
538	A	538	TYR	0	0.030	0.029	28.717	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	539	ALA	0	0.047	0.018	29.825	0.004	0.004	0.000	0.000	0.000	0.000
540	A	540	ASP	-1	-0.833	-0.890	28.647	0.069	0.069	0.000	0.000	0.000	0.000
541	A	541	ASN	0	-0.104	-0.071	28.929	0.000	0.000	0.000	0.000	0.000	0.000
542	A	542	GLY	0	0.037	0.029	27.315	0.001	0.001	0.000	0.000	0.000	0.000
543	A	543	ASP	-1	-0.780	-0.870	23.449	0.105	0.105	0.000	0.000	0.000	0.000
544	A	544	THR	0	-0.131	-0.071	25.421	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	545	TRP	0	0.032	0.032	22.458	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	546	THR	0	-0.022	-0.028	26.556	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	547	HIS	0	0.061	0.035	23.928	0.000	0.000	0.000	0.000	0.000	0.000
548	A	548	ILE	0	-0.011	0.009	24.478	-0.007	-0.007	0.000	0.000	0.000	0.000
549	A	549	PRO	0	-0.021	-0.017	27.660	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	550	GLU	-1	-0.765	-0.863	29.397	0.096	0.096	0.000	0.000	0.000	0.000
551	A	551	PHE	0	0.082	0.023	30.943	0.001	0.001	0.000	0.000	0.000	0.000
552	A	552	VAL	0	-0.073	-0.025	29.485	-0.002	-0.002	0.000	0.000	0.000	0.000
553	A	553	THR	0	-0.047	-0.037	27.365	0.003	0.003	0.000	0.000	0.000	0.000
554	A	554	ASP	-1	-0.839	-0.898	29.838	0.077	0.077	0.000	0.000	0.000	0.000
555	A	555	GLY	0	-0.013	-0.043	33.130	0.000	0.000	0.000	0.000	0.000	0.000
556	A	556	ASP	-1	-0.915	-0.952	34.048	0.060	0.060	0.000	0.000	0.000	0.000
557	A	557	VAL	0	-0.009	0.020	35.806	-0.003	-0.003	0.000	0.000	0.000	0.000
558	A	558	MET	0	-0.031	-0.050	35.407	0.005	0.005	0.000	0.000	0.000	0.000
559	A	559	GLU	-1	-0.907	-0.951	36.334	0.057	0.057	0.000	0.000	0.000	0.000
560	A	560	VAL	0	0.019	0.003	35.515	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	561	PHE	0	-0.029	-0.019	38.756	-0.002	-0.002	0.000	0.000	0.000	0.000
562	A	562	VAL	0	0.030	0.030	38.943	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	563	THR	0	-0.066	-0.050	40.994	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	564	ALA	0	-0.023	-0.029	43.297	0.001	0.001	0.000	0.000	0.000	0.000
565	A	565	ILE	0	0.015	0.017	40.041	0.001	0.001	0.000	0.000	0.000	0.000
566	A	566	GLU	-1	-0.843	-0.928	42.766	0.046	0.046	0.000	0.000	0.000	0.000
567	A	567	ARG	1	0.864	0.921	41.826	-0.038	-0.038	0.000	0.000	0.000	0.000
568	A	568	ARG	1	0.869	0.942	36.010	-0.058	-0.058	0.000	0.000	0.000	0.000
569	A	569	ALA	0	-0.011	-0.007	40.806	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	570	ARG	1	0.937	0.969	35.056	-0.050	-0.050	0.000	0.000	0.000	0.000
571	A	571	HIS	0	0.098	0.058	39.045	0.003	0.003	0.000	0.000	0.000	0.000
572	A	572	PHE	0	-0.024	-0.024	35.735	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	573	VAL	0	0.008	0.014	36.352	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	574	GLU	-1	-0.864	-0.917	39.133	0.038	0.038	0.000	0.000	0.000	0.000
575	A	575	LEU	0	-0.020	-0.010	37.040	0.002	0.002	0.000	0.000	0.000	0.000
576	A	576	PRO	0	0.016	0.025	40.725	-0.002	-0.002	0.000	0.000	0.000	0.000
577	A	577	ARG	1	0.935	0.931	42.078	-0.040	-0.040	0.000	0.000	0.000	0.000
578	A	578	LEU	0	0.021	0.053	38.367	0.001	0.001	0.000	0.000	0.000	0.000
579	A	579	ASN	0	0.023	0.012	41.932	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	580	SER	0	-0.061	-0.049	43.431	-0.002	-0.002	0.000	0.000	0.000	0.000
581	A	581	PRO	0	0.037	0.009	46.214	0.001	0.001	0.000	0.000	0.000	0.000
582	A	582	ALA	0	-0.011	0.004	48.117	0.000	0.000	0.000	0.000	0.000	0.000
583	A	583	PHE	0	-0.030	-0.034	46.824	0.000	0.000	0.000	0.000	0.000	0.000
584	A	584	PHE	0	0.000	0.017	39.526	0.001	0.001	0.000	0.000	0.000	0.000
585	A	585	ARG	1	0.864	0.903	42.000	-0.042	-0.042	0.000	0.000	0.000	0.000
586	A	586	SER	0	-0.006	0.004	38.036	0.001	0.001	0.000	0.000	0.000	0.000
587	A	587	VAL	0	0.007	-0.001	35.229	-0.002	-0.002	0.000	0.000	0.000	0.000
588	A	588	GLU	-1	-0.804	-0.874	30.467	0.081	0.081	0.000	0.000	0.000	0.000
589	A	589	VAL	0	0.017	-0.003	29.397	-0.004	-0.004	0.000	0.000	0.000	0.000
590	A	590	SER	0	-0.011	-0.025	27.515	0.005	0.005	0.000	0.000	0.000	0.000
591	A	591	THR	0	0.003	0.026	24.015	-0.010	-0.010	0.000	0.000	0.000	0.000
592	A	592	THR	0	0.015	0.011	22.941	0.005	0.005	0.000	0.000	0.000	0.000
593	A	593	ILE	0	0.018	0.004	18.699	-0.007	-0.007	0.000	0.000	0.000	0.000
594	A	594	TYR	0	-0.074	-0.038	22.128	-0.005	-0.005	0.000	0.000	0.000	0.000
595	A	595	ASP	-1	-0.942	-0.974	21.897	0.035	0.035	0.000	0.000	0.000	0.000
596	A	596	THR	0	-0.013	0.019	16.864	0.012	0.012	0.000	0.000	0.000	0.000
597	A	597	HIS	0	0.004	-0.003	18.693	-0.010	-0.010	0.000	0.000	0.000	0.000
598	A	598	VAL	0	0.019	0.014	16.350	0.010	0.010	0.000	0.000	0.000	0.000
599	A	599	GLN	0	-0.068	-0.041	19.252	-0.015	-0.015	0.000	0.000	0.000	0.000
600	A	600	ALA	0	0.031	0.029	20.644	0.008	0.008	0.000	0.000	0.000	0.000
601	A	601	GLY	0	0.056	0.027	22.527	-0.008	-0.008	0.000	0.000	0.000	0.000
602	A	602	ALA	0	-0.044	-0.027	26.106	0.000	0.000	0.000	0.000	0.000	0.000
603	A	603	HIS	0	0.012	-0.005	28.119	-0.004	-0.004	0.000	0.000	0.000	0.000
604	A	604	ALA	0	-0.004	0.019	23.711	-0.005	-0.005	0.000	0.000	0.000	0.000
605	A	605	VAL	0	0.009	0.006	23.485	0.008	0.008	0.000	0.000	0.000	0.000
606	A	606	TYR	0	-0.013	-0.014	18.558	-0.005	-0.005	0.000	0.000	0.000	0.000
607	A	607	HIS	0	0.010	-0.004	19.743	0.005	0.005	0.000	0.000	0.000	0.000
608	A	608	ALA	0	0.028	0.020	15.723	-0.003	-0.003	0.000	0.000	0.000	0.000
609	A	609	SER	0	-0.057	-0.022	13.861	-0.030	-0.030	0.000	0.000	0.000	0.000
610	A	610	ARG	1	0.924	0.957	13.768	0.014	0.014	0.000	0.000	0.000	0.000
611	A	611	ILE	0	0.026	0.009	9.467	0.000	0.000	0.000	0.000	0.000	0.000
612	A	612	ASN	0	0.011	0.007	12.902	-0.010	-0.010	0.000	0.000	0.000	0.000
613	A	613	LEU	0	0.082	0.017	10.097	-0.037	-0.037	0.000	0.000	0.000	0.000
614	A	614	ASP	-1	-0.862	-0.911	13.064	-0.185	-0.185	0.000	0.000	0.000	0.000
615	A	615	TYR	0	-0.043	-0.040	15.902	0.003	0.003	0.000	0.000	0.000	0.000
616	A	616	VAL	0	-0.031	0.010	9.971	0.009	0.009	0.000	0.000	0.000	0.000
617	A	617	LYS	1	0.824	0.911	11.381	0.118	0.118	0.000	0.000	0.000	0.000
618	A	618	PRO	0	0.026	0.025	10.191	0.041	0.041	0.000	0.000	0.000	0.000
619	A	619	VAL	0	-0.023	-0.005	12.635	0.085	0.085	0.000	0.000	0.000	0.000
620	A	620	SER	0	0.022	0.002	15.202	-0.039	-0.039	0.000	0.000	0.000	0.000
621	A	621	THR	0	0.006	-0.006	17.201	0.027	0.027	0.000	0.000	0.000	0.000
622	A	622	GLY	0	0.028	0.030	19.354	-0.016	-0.016	0.000	0.000	0.000	0.000
623	A	623	ILE	0	-0.021	-0.006	14.668	-0.007	-0.007	0.000	0.000	0.000	0.000
624	A	624	GLN	0	-0.007	0.012	18.004	0.018	0.018	0.000	0.000	0.000	0.000
625	A	625	VAL	0	-0.014	-0.009	12.705	-0.024	-0.024	0.000	0.000	0.000	0.000
626	A	626	ILE	0	-0.042	-0.012	13.528	0.076	0.076	0.000	0.000	0.000	0.000
627	A	627	ASN	0	0.016	-0.019	12.186	-0.076	-0.076	0.000	0.000	0.000	0.000
628	A	628	ALA	0	-0.006	0.003	12.607	0.054	0.054	0.000	0.000	0.000	0.000
629	A	629	GLY	0	0.010	0.001	12.794	-0.048	-0.048	0.000	0.000	0.000	0.000
630	A	630	GLU	-1	-0.834	-0.906	13.405	-0.164	-0.164	0.000	0.000	0.000	0.000
631	A	631	LEU	0	0.089	0.016	13.731	-0.042	-0.042	0.000	0.000	0.000	0.000
632	A	632	LYS	1	0.906	0.982	14.632	0.160	0.160	0.000	0.000	0.000	0.000
633	A	633	ASN	0	-0.006	-0.002	13.833	0.031	0.031	0.000	0.000	0.000	0.000
634	A	634	TYR	0	-0.008	-0.020	11.318	-0.061	-0.061	0.000	0.000	0.000	0.000
635	A	635	TRP	0	-0.024	0.007	7.213	-0.141	-0.141	0.000	0.000	0.000	0.000
636	A	636	GLY	0	-0.002	-0.020	7.746	0.094	0.094	0.000	0.000	0.000	0.000
637	A	637	SER	0	-0.044	-0.030	5.950	0.018	0.018	0.000	0.000	0.000	0.000
638	A	638	VAL	0	-0.015	0.006	7.722	-0.095	-0.095	0.000	0.000	0.000	0.000
639	A	639	ARG	1	0.921	0.930	10.404	-0.426	-0.426	0.000	0.000	0.000	0.000
640	A	640	ARG	1	0.932	0.979	12.783	-0.369	-0.369	0.000	0.000	0.000	0.000
641	A	641	THR	0	-0.056	-0.028	16.211	0.006	0.006	0.000	0.000	0.000	0.000
642	A	642	GLN	0	0.019	-0.004	18.819	-0.008	-0.008	0.000	0.000	0.000	0.000
643	A	643	GLN	0	-0.018	-0.013	21.619	-0.016	-0.016	0.000	0.000	0.000	0.000
644	A	644	GLY	0	0.097	0.058	20.900	-0.013	-0.013	0.000	0.000	0.000	0.000
645	A	645	LEU	0	-0.072	-0.029	15.228	0.020	0.020	0.000	0.000	0.000	0.000
646	A	646	GLY	0	0.046	0.036	15.865	-0.035	-0.035	0.000	0.000	0.000	0.000
647	A	647	VAL	0	-0.012	-0.020	12.204	0.060	0.060	0.000	0.000	0.000	0.000
648	A	648	VAL	0	-0.028	-0.011	11.774	-0.037	-0.037	0.000	0.000	0.000	0.000
649	A	649	GLY	0	0.025	0.025	11.351	0.020	0.020	0.000	0.000	0.000	0.000
650	A	650	LEU	0	0.034	0.001	7.786	0.079	0.079	0.000	0.000	0.000	0.000
651	A	651	THR	0	-0.092	-0.018	9.941	0.088	0.088	0.000	0.000	0.000	0.000

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