FMO DATABASE

FMODB ID: MV7NZ

Calculation Name: 2Z0F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z0F

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLE0

Base Structure: X-ray

Registration Date: 2023-09-20

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	493
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9265151.531611
FMO2-HF: Nuclear repulsion	9083529.799309
FMO2-HF: Total energy	-181621.732302
FMO2-MP2: Total energy	-182165.566133

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.
3.494	8.763	0.383	-2.34	-3.313	0.007

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 : 0.044 / q_NPA : 0.020

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	ILE	0	0.085	0.044	2.650	-2.261	1.836	0.302	-1.901	-2.499	0.006
4	A	4	THR	0	-0.002	0.002	2.720	1.452	2.624	0.081	-0.439	-0.814	0.001
5	A	5	ARG	1	0.969	1.004	4.812	2.701	2.701	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.007	0.010	6.795	0.695	0.695	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.045	0.016	8.273	0.424	0.424	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.013	-0.013	8.221	0.321	0.321	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.008	-0.014	10.608	0.196	0.196	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.039	-0.027	12.643	0.150	0.150	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.045	-0.035	13.902	0.091	0.091	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.938	-0.963	13.827	-0.484	-0.484	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.059	-0.006	15.950	0.048	0.048	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.007	-0.018	17.624	0.015	0.015	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.047	-0.009	21.144	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.820	-0.906	23.563	-0.162	-0.162	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.007	-0.008	26.102	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.083	-0.047	29.532	0.019	0.019	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.006	-0.007	25.050	0.026	0.026	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.028	0.003	27.706	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.089	-0.039	25.408	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.841	-0.911	22.261	-0.249	-0.249	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.035	0.043	24.556	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.060	-0.039	25.929	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.924	0.960	25.834	0.146	0.146	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.013	-0.012	27.048	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.039	0.022	28.162	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.099	-0.081	29.967	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.027	-0.011	25.516	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.048	0.047	25.558	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.011	0.006	22.219	0.028	0.028	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.877	0.939	20.518	0.124	0.124	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.023	0.017	19.055	0.019	0.019	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.013	-0.041	13.074	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.048	0.028	12.321	0.053	0.053	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.058	-0.030	9.127	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.834	0.903	13.037	0.378	0.378	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.048	0.036	16.603	0.044	0.044	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.048	0.025	18.215	0.033	0.033	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.085	-0.026	16.605	0.040	0.040	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.034	-0.009	17.053	-0.068	-0.068	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.806	-0.899	18.562	-0.294	-0.294	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.041	0.023	20.289	0.039	0.039	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.009	0.003	21.747	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.029	-0.021	20.432	0.030	0.030	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.011	-0.004	23.530	0.027	0.027	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.017	0.015	25.727	0.020	0.020	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.014	-0.009	24.970	0.019	0.019	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.027	-0.010	26.622	0.015	0.015	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.009	-0.008	28.580	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.014	0.008	31.139	0.012	0.012	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.027	-0.028	29.490	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.030	-0.015	32.612	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.822	-0.883	34.313	-0.107	-0.107	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.036	-0.017	35.787	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.821	0.897	34.548	0.099	0.099	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.025	0.012	37.980	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.087	-0.036	40.571	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.061	-0.045	35.338	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.019	0.009	40.525	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.039	-0.011	38.102	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.037	-0.029	39.958	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.041	0.033	39.998	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.038	-0.012	35.947	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.006	0.016	29.677	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.019	-0.022	30.991	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.026	0.004	24.715	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.045	0.024	24.867	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.773	0.870	18.356	0.226	0.226	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.707	-0.828	17.520	-0.203	-0.203	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.012	-0.005	14.807	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	72	HIS	1	0.758	0.891	13.094	0.197	0.197	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.100	0.047	9.532	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.036	-0.017	11.580	0.013	0.013	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.036	-0.045	13.802	0.037	0.037	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.821	-0.884	13.824	-0.296	-0.296	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.016	0.016	13.683	0.046	0.046	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.024	0.029	16.514	0.051	0.051	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.073	0.024	19.041	0.035	0.035	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.017	0.010	19.145	0.031	0.031	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.049	-0.029	19.833	0.023	0.023	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.051	0.017	22.371	0.024	0.024	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.018	0.017	24.241	0.021	0.021	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.075	-0.053	24.028	0.015	0.015	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.014	0.006	26.638	0.014	0.014	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.045	0.019	27.713	0.013	0.013	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.021	0.016	29.745	0.012	0.012	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.041	0.007	31.079	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.096	-0.066	32.538	0.013	0.013	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.027	-0.009	35.152	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.017	0.006	33.588	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.825	-0.885	34.123	-0.081	-0.081	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.003	-0.011	28.673	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.805	0.895	31.417	0.077	0.077	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.002	-0.013	26.175	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.777	-0.908	24.588	-0.078	-0.078	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.048	-0.005	26.231	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.827	-0.863	27.034	-0.049	-0.049	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.017	0.011	22.907	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.835	-0.913	19.349	-0.188	-0.188	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.100	-0.068	15.557	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.017	0.006	21.496	0.015	0.015	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.027	-0.009	24.304	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.030	-0.025	25.025	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.031	0.007	27.001	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.015	0.007	28.048	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.001	0.004	27.609	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.048	-0.040	30.628	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.024	0.019	33.236	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.017	0.016	33.421	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.056	-0.003	32.779	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.011	0.001	36.540	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.860	-0.946	38.542	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	114	HIS	0	-0.016	-0.010	38.734	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.010	-0.010	39.228	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.018	0.004	42.332	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	HIS	1	0.785	0.887	43.570	0.042	0.042	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.001	0.018	42.414	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.874	-0.940	45.721	-0.043	-0.043	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.049	-0.005	43.157	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.859	0.910	41.358	0.047	0.047	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.016	0.004	36.693	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.742	-0.829	34.583	-0.095	-0.095	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.051	0.017	31.330	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.054	-0.028	25.942	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.010	0.019	24.712	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.043	-0.013	20.318	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.003	-0.028	19.166	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.057	0.010	16.326	0.013	0.013	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.024	-0.007	19.454	0.025	0.025	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.008	-0.003	18.643	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.034	-0.035	17.368	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.043	0.031	13.126	0.014	0.014	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.047	0.004	9.454	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.888	-0.928	9.928	-0.392	-0.392	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.847	-0.915	11.154	-0.341	-0.341	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.073	0.016	14.263	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.012	-0.014	16.768	0.021	0.021	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.026	-0.007	20.513	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.836	0.921	23.550	0.127	0.127	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.022	-0.054	26.507	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.032	-0.015	29.958	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.017	0.007	32.479	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.080	0.038	36.040	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.042	-0.023	37.642	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.104	0.053	35.472	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.028	0.015	33.619	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.014	-0.003	30.890	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.042	0.026	32.519	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.044	0.011	34.356	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.020	-0.033	36.060	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.986	0.993	37.323	0.053	0.053	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.052	0.034	35.073	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.006	-0.001	31.911	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.761	0.853	33.406	0.092	0.092	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.000	0.004	36.073	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.018	-0.015	30.850	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.803	-0.879	30.820	-0.123	-0.123	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.854	-0.908	32.528	-0.104	-0.104	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.875	0.931	34.870	0.097	0.097	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.030	0.015	29.561	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.015	-0.005	30.105	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.023	-0.001	31.902	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.010	0.003	31.525	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.006	-0.014	25.983	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.066	-0.034	29.981	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.962	-0.964	32.667	-0.117	-0.117	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.008	-0.018	29.874	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.055	-0.026	26.066	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.924	0.962	30.485	0.145	0.145	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.022	0.029	33.355	0.004	0.004	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.045	-0.017	28.305	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.876	0.961	31.278	0.110	0.110	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.853	0.873	22.318	0.253	0.253	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.002	0.003	28.565	0.009	0.009	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.021	0.013	26.055	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.084	0.045	20.416	0.012	0.012	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.997	0.989	24.453	0.134	0.134	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.838	-0.907	26.150	-0.109	-0.109	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.002	-0.007	26.803	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.014	-0.013	23.600	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.034	-0.009	27.254	0.008	0.008	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.801	0.883	30.576	0.119	0.119	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.012	0.012	28.564	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.891	0.951	30.557	0.091	0.091	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.005	0.009	29.704	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.001	-0.024	30.307	0.008	0.008	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.751	-0.843	30.375	-0.056	-0.056	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.030	-0.028	28.440	0.008	0.008	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.047	0.011	29.071	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.012	0.016	31.074	0.006	0.006	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.025	-0.008	34.395	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.026	-0.070	32.646	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.009	-0.017	33.195	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.864	-0.895	35.737	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.853	0.910	38.310	0.034	0.034	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.024	0.022	35.422	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.005	0.014	38.230	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.822	-0.879	41.248	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.087	-0.051	39.332	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.002	-0.004	37.908	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.824	-0.901	41.129	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.031	0.002	37.782	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.764	-0.831	41.369	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.023	-0.015	43.950	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.000	-0.005	37.455	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.775	0.876	40.475	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.027	-0.012	41.454	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.051	-0.039	40.366	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.023	0.005	41.754	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.041	-0.022	37.524	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.858	0.909	31.907	-0.038	-0.038	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.004	-0.012	31.461	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.034	0.024	28.515	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.005	-0.016	26.122	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.802	-0.918	20.515	0.068	0.068	0.000	0.000	0.000	0.000
217	A	217	PRO	0	-0.053	-0.036	21.156	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.030	0.001	18.304	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.034	-0.004	15.760	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.024	-0.006	16.237	-0.035	-0.035	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.001	-0.021	18.663	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.018	-0.015	20.876	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.004	0.002	20.279	0.006	0.006	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.860	0.888	23.327	0.044	0.044	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.022	0.010	25.857	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	TRP	0	0.009	-0.012	25.690	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.856	-0.912	25.367	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.816	0.856	29.116	0.045	0.045	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.041	-0.003	31.151	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.010	-0.015	32.104	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.970	-0.980	33.183	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.060	-0.035	35.185	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.036	-0.028	36.976	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.018	0.003	38.339	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.032	-0.012	35.568	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.014	0.024	35.455	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.047	-0.036	31.060	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.797	-0.870	27.227	0.047	0.047	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.012	-0.011	25.069	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.054	-0.023	20.520	0.009	0.009	0.000	0.000	0.000	0.000
241	A	272	LEU	0	-0.013	-0.020	20.415	0.004	0.004	0.000	0.000	0.000	0.000
242	A	273	LEU	0	0.043	0.026	16.481	0.002	0.002	0.000	0.000	0.000	0.000
243	A	274	ALA	0	0.010	0.016	20.213	0.003	0.003	0.000	0.000	0.000	0.000
244	A	275	LEU	0	-0.004	0.008	22.536	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	276	LYS	1	0.904	0.895	19.850	-0.119	-0.119	0.000	0.000	0.000	0.000
246	A	277	ASP	-1	-0.877	-0.902	25.220	0.063	0.063	0.000	0.000	0.000	0.000
247	A	278	ARG	1	0.801	0.883	25.012	-0.061	-0.061	0.000	0.000	0.000	0.000
248	A	279	PHE	0	-0.033	0.004	26.507	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	280	ASP	-1	-0.848	-0.920	31.994	0.031	0.031	0.000	0.000	0.000	0.000
250	A	281	LEU	0	-0.048	-0.031	32.726	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	282	ALA	0	0.003	0.008	27.284	0.000	0.000	0.000	0.000	0.000	0.000
252	A	283	ILE	0	-0.025	-0.013	27.749	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	284	GLY	0	0.034	0.035	24.305	0.005	0.005	0.000	0.000	0.000	0.000
254	A	285	ASN	0	-0.039	-0.043	23.247	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	286	ASH	0	-0.022	-0.030	20.610	0.008	0.008	0.000	0.000	0.000	0.000
256	A	287	PRO	0	0.065	0.017	16.779	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	288	ASP	-1	-0.746	-0.847	19.065	-0.104	-0.104	0.000	0.000	0.000	0.000
258	A	289	ALA	0	0.014	0.004	22.060	0.002	0.002	0.000	0.000	0.000	0.000
259	A	290	ASP	-1	-0.751	-0.838	24.549	-0.059	-0.059	0.000	0.000	0.000	0.000
260	A	291	ARG	1	0.807	0.908	23.803	0.054	0.054	0.000	0.000	0.000	0.000
261	A	292	HIS	0	-0.008	-0.008	26.025	0.004	0.004	0.000	0.000	0.000	0.000
262	A	293	GLY	0	-0.007	0.005	26.293	0.002	0.002	0.000	0.000	0.000	0.000
263	A	294	ILE	0	-0.016	-0.004	27.311	0.001	0.001	0.000	0.000	0.000	0.000
264	A	295	VAL	0	0.010	0.003	26.238	0.003	0.003	0.000	0.000	0.000	0.000
265	A	296	THR	0	0.002	-0.011	29.677	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	297	PRO	0	0.052	0.024	31.467	0.004	0.004	0.000	0.000	0.000	0.000
267	A	298	ARG	1	0.799	0.870	32.670	-0.029	-0.029	0.000	0.000	0.000	0.000
268	A	299	GLY	0	0.024	0.023	29.628	0.002	0.002	0.000	0.000	0.000	0.000
269	A	300	LEU	0	-0.028	-0.013	25.084	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	301	MET	0	-0.036	0.005	29.026	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	302	ASN	0	0.017	0.009	30.437	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	303	PRO	0	0.053	0.012	28.792	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	304	ASN	0	0.078	0.022	31.593	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	305	HIS	0	-0.016	0.005	34.826	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	306	TYR	0	-0.016	-0.013	33.627	0.000	0.000	0.000	0.000	0.000	0.000
276	A	307	LEU	0	0.015	0.001	34.014	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	308	ALA	0	0.003	0.012	37.038	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	309	ALA	0	0.004	-0.001	38.759	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	310	ALA	0	-0.003	-0.003	37.698	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	311	LEU	0	0.029	0.023	39.835	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	312	HIS	0	0.047	0.015	42.295	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	313	HIS	0	-0.040	-0.026	41.993	0.001	0.001	0.000	0.000	0.000	0.000
283	A	314	LEU	0	-0.005	-0.001	40.708	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	315	TYR	0	-0.023	-0.034	44.359	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	316	THR	0	-0.138	-0.063	47.570	0.000	0.000	0.000	0.000	0.000	0.000
286	A	317	THR	0	-0.060	-0.043	45.610	0.001	0.001	0.000	0.000	0.000	0.000
287	A	318	ARG	1	0.772	0.885	42.160	0.010	0.010	0.000	0.000	0.000	0.000
288	A	319	SER	0	0.002	0.008	48.451	0.001	0.001	0.000	0.000	0.000	0.000
289	A	320	TRP	0	0.016	-0.016	42.803	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	321	PRO	0	-0.011	-0.010	50.098	0.000	0.000	0.000	0.000	0.000	0.000
291	A	322	GLY	0	0.014	0.014	52.500	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	323	ALA	0	0.002	0.012	47.230	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	324	LYS	1	0.828	0.888	47.337	0.021	0.021	0.000	0.000	0.000	0.000
294	A	325	VAL	0	0.018	0.011	43.299	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	326	GLY	0	0.019	0.011	41.578	0.000	0.000	0.000	0.000	0.000	0.000
296	A	327	LYS	1	0.799	0.891	39.027	0.013	0.013	0.000	0.000	0.000	0.000
297	A	328	THR	0	0.022	0.029	35.367	0.000	0.000	0.000	0.000	0.000	0.000
298	A	329	ALA	0	0.006	-0.006	38.562	0.003	0.003	0.000	0.000	0.000	0.000
299	A	330	VAL	0	-0.002	0.002	34.304	0.002	0.002	0.000	0.000	0.000	0.000
300	A	331	THR	0	-0.011	-0.003	36.459	0.003	0.003	0.000	0.000	0.000	0.000
301	A	332	SER	0	-0.018	-0.044	37.346	0.000	0.000	0.000	0.000	0.000	0.000
302	A	333	ALA	0	0.021	-0.003	39.192	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	334	LEU	0	-0.026	0.003	40.891	0.000	0.000	0.000	0.000	0.000	0.000
304	A	335	LEU	0	0.009	-0.006	38.925	0.000	0.000	0.000	0.000	0.000	0.000
305	A	336	ASP	-1	-0.791	-0.878	42.993	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	337	ARG	1	0.870	0.932	46.052	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	338	VAL	0	-0.002	-0.011	44.008	0.000	0.000	0.000	0.000	0.000	0.000
308	A	339	ALA	0	0.010	0.005	46.559	0.000	0.000	0.000	0.000	0.000	0.000
309	A	340	GLN	0	-0.004	0.004	48.221	0.000	0.000	0.000	0.000	0.000	0.000
310	A	341	ALA	0	-0.054	-0.026	50.242	0.000	0.000	0.000	0.000	0.000	0.000
311	A	342	LEU	0	-0.070	-0.027	48.123	0.000	0.000	0.000	0.000	0.000	0.000
312	A	343	GLY	0	-0.012	0.001	52.081	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	344	ARG	1	0.802	0.896	49.414	0.011	0.011	0.000	0.000	0.000	0.000
314	A	345	GLU	-1	-0.808	-0.888	50.613	-0.016	-0.016	0.000	0.000	0.000	0.000
315	A	346	VAL	0	0.005	0.002	44.865	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	347	TYR	0	-0.008	-0.009	42.932	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	348	GLU	-1	-0.790	-0.883	42.188	-0.017	-0.017	0.000	0.000	0.000	0.000
318	A	349	THR	0	0.016	0.002	38.978	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	350	PRO	0	-0.019	-0.006	38.313	0.002	0.002	0.000	0.000	0.000	0.000
320	A	351	VAL	0	0.004	0.002	32.374	0.000	0.000	0.000	0.000	0.000	0.000
321	A	352	GLY	0	-0.038	-0.019	32.537	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	353	PHE	0	0.089	0.033	32.277	0.000	0.000	0.000	0.000	0.000	0.000
323	A	354	LYS	1	0.913	0.966	33.484	0.077	0.077	0.000	0.000	0.000	0.000
324	A	355	HIS	1	0.749	0.885	35.630	0.047	0.047	0.000	0.000	0.000	0.000
325	A	356	PHE	0	0.035	0.012	36.105	0.003	0.003	0.000	0.000	0.000	0.000
326	A	357	VAL	0	-0.015	0.015	36.171	0.002	0.002	0.000	0.000	0.000	0.000
327	A	358	ALA	0	0.029	0.016	38.919	0.001	0.001	0.000	0.000	0.000	0.000
328	A	359	GLY	0	0.086	0.032	42.558	0.001	0.001	0.000	0.000	0.000	0.000
329	A	360	LEU	0	-0.045	-0.022	37.791	0.002	0.002	0.000	0.000	0.000	0.000
330	A	361	LEU	0	-0.054	-0.041	41.339	0.001	0.001	0.000	0.000	0.000	0.000
331	A	362	GLU	-1	-0.922	-0.970	42.839	-0.036	-0.036	0.000	0.000	0.000	0.000
332	A	363	GLY	0	0.041	0.032	45.337	0.002	0.002	0.000	0.000	0.000	0.000
333	A	364	TRP	0	-0.080	-0.037	45.468	0.002	0.002	0.000	0.000	0.000	0.000
334	A	365	LEU	0	-0.053	-0.011	41.672	0.001	0.001	0.000	0.000	0.000	0.000
335	A	366	GLY	0	0.063	0.032	43.692	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	367	PHE	0	0.016	0.015	37.859	0.000	0.000	0.000	0.000	0.000	0.000
337	A	368	ALA	0	-0.001	0.009	38.017	0.000	0.000	0.000	0.000	0.000	0.000
338	A	369	GLY	0	0.025	0.006	35.755	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	370	GLU	-1	-0.861	-0.955	32.108	-0.045	-0.045	0.000	0.000	0.000	0.000
340	A	371	GLU	-1	-0.857	-0.950	31.348	-0.017	-0.017	0.000	0.000	0.000	0.000
341	A	372	SER	0	-0.095	-0.030	27.852	0.003	0.003	0.000	0.000	0.000	0.000
342	A	373	ALA	0	-0.014	-0.014	27.582	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	374	GLY	0	0.024	0.011	28.985	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	375	ALA	0	-0.020	-0.022	30.699	0.001	0.001	0.000	0.000	0.000	0.000
345	A	376	SER	0	-0.020	-0.026	33.362	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	377	PHE	0	0.013	-0.016	36.003	0.002	0.002	0.000	0.000	0.000	0.000
347	A	378	LEU	0	-0.047	0.004	39.576	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	379	ARG	1	0.732	0.825	41.969	0.029	0.029	0.000	0.000	0.000	0.000
349	A	380	PHE	0	-0.004	-0.007	43.430	0.001	0.001	0.000	0.000	0.000	0.000
350	A	381	ASP	-1	-0.815	-0.900	46.430	-0.023	-0.023	0.000	0.000	0.000	0.000
351	A	382	GLY	0	-0.008	-0.002	46.992	0.000	0.000	0.000	0.000	0.000	0.000
352	A	383	ARG	1	0.897	0.971	45.116	0.028	0.028	0.000	0.000	0.000	0.000
353	A	384	PRO	0	0.035	0.017	40.959	0.001	0.001	0.000	0.000	0.000	0.000
354	A	385	PHE	0	0.011	0.014	34.961	0.000	0.000	0.000	0.000	0.000	0.000
355	A	386	SER	0	0.058	0.017	33.522	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	387	THR	0	-0.006	0.002	35.891	0.003	0.003	0.000	0.000	0.000	0.000
357	A	388	ASP	-1	-0.846	-0.939	30.326	-0.076	-0.076	0.000	0.000	0.000	0.000
358	A	389	LYS	1	0.796	0.905	27.479	0.067	0.067	0.000	0.000	0.000	0.000
359	A	390	ASP	-1	-0.686	-0.849	30.104	-0.043	-0.043	0.000	0.000	0.000	0.000
360	A	391	GLY	0	-0.035	-0.018	27.992	0.006	0.006	0.000	0.000	0.000	0.000
361	A	392	ILE	0	0.017	0.010	27.221	0.007	0.007	0.000	0.000	0.000	0.000
362	A	393	LEU	0	0.012	0.021	30.253	0.005	0.005	0.000	0.000	0.000	0.000
363	A	394	MET	0	-0.045	0.003	31.900	0.006	0.006	0.000	0.000	0.000	0.000
364	A	395	GLY	0	0.037	0.020	31.231	0.005	0.005	0.000	0.000	0.000	0.000
365	A	396	LEU	0	0.023	0.007	32.155	0.004	0.004	0.000	0.000	0.000	0.000
366	A	397	LEU	0	-0.032	-0.008	34.891	0.002	0.002	0.000	0.000	0.000	0.000
367	A	398	ALA	0	-0.024	-0.006	34.307	0.002	0.002	0.000	0.000	0.000	0.000
368	A	399	ALA	0	0.040	0.010	35.416	0.003	0.003	0.000	0.000	0.000	0.000
369	A	400	GLU	-1	-0.708	-0.813	37.235	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	401	LEU	0	-0.045	-0.016	39.250	0.001	0.001	0.000	0.000	0.000	0.000
371	A	402	MET	0	-0.043	-0.017	37.863	0.001	0.001	0.000	0.000	0.000	0.000
372	A	403	ALA	0	-0.022	-0.001	40.847	0.001	0.001	0.000	0.000	0.000	0.000
373	A	404	LYS	1	0.820	0.887	42.736	0.002	0.002	0.000	0.000	0.000	0.000
374	A	405	ARG	1	0.854	0.930	43.926	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	406	GLY	0	0.015	0.034	44.878	0.001	0.001	0.000	0.000	0.000	0.000
376	A	407	GLN	0	0.015	0.005	43.207	0.000	0.000	0.000	0.000	0.000	0.000
377	A	408	ALA	0	0.029	0.010	37.774	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	409	PRO	0	0.067	0.013	35.959	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	410	ASP	-1	-0.708	-0.837	35.933	0.027	0.027	0.000	0.000	0.000	0.000
380	A	411	ALA	0	0.012	0.011	38.002	0.000	0.000	0.000	0.000	0.000	0.000
381	A	412	LEU	0	-0.053	-0.014	41.222	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	413	TYR	0	0.006	-0.009	39.025	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	414	GLU	-1	-0.807	-0.875	40.385	0.022	0.022	0.000	0.000	0.000	0.000
384	A	415	ALA	0	-0.009	0.005	42.791	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	416	LEU	0	-0.052	-0.033	43.007	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	417	ALA	0	0.003	0.007	42.660	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	418	GLU	-1	-0.870	-0.921	44.806	0.016	0.016	0.000	0.000	0.000	0.000
388	A	419	LYS	1	0.902	0.963	47.854	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	420	LEU	0	-0.057	-0.031	47.093	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	421	GLY	0	0.024	0.024	47.282	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	422	ARG	1	0.788	0.840	41.040	-0.021	-0.021	0.000	0.000	0.000	0.000
392	A	423	PRO	0	-0.039	-0.006	39.575	0.000	0.000	0.000	0.000	0.000	0.000
393	A	424	TYR	0	0.003	0.019	38.458	0.002	0.002	0.000	0.000	0.000	0.000
394	A	425	TYR	0	-0.056	-0.052	33.278	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	426	ALA	0	0.036	0.027	33.865	0.004	0.004	0.000	0.000	0.000	0.000
396	A	427	ARG	1	0.790	0.876	27.425	0.004	0.004	0.000	0.000	0.000	0.000
397	A	428	LYS	1	0.962	0.978	31.037	-0.010	-0.010	0.000	0.000	0.000	0.000
398	A	429	ASP	-1	-0.765	-0.864	27.637	-0.018	-0.018	0.000	0.000	0.000	0.000
399	A	430	LEU	0	0.005	0.004	30.321	0.005	0.005	0.000	0.000	0.000	0.000
400	A	431	PRO	0	0.017	0.001	28.479	-0.006	-0.006	0.000	0.000	0.000	0.000
401	A	432	VAL	0	-0.052	-0.022	30.689	0.003	0.003	0.000	0.000	0.000	0.000
402	A	433	SER	0	-0.007	-0.028	32.198	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	434	PRO	0	0.102	0.035	31.488	0.000	0.000	0.000	0.000	0.000	0.000
404	A	435	GLU	-1	-0.856	-0.907	33.767	-0.039	-0.039	0.000	0.000	0.000	0.000
405	A	436	ALA	0	-0.014	-0.010	36.640	0.000	0.000	0.000	0.000	0.000	0.000
406	A	437	LYS	1	0.840	0.954	30.999	0.059	0.059	0.000	0.000	0.000	0.000
407	A	438	ALA	0	0.014	0.003	35.423	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	439	ARG	1	0.851	0.916	38.087	0.027	0.027	0.000	0.000	0.000	0.000
409	A	440	LEU	0	0.043	0.017	35.217	0.001	0.001	0.000	0.000	0.000	0.000
410	A	441	ALA	0	-0.063	-0.028	37.305	0.001	0.001	0.000	0.000	0.000	0.000
411	A	442	ARG	1	0.879	0.938	39.141	0.038	0.038	0.000	0.000	0.000	0.000
412	A	443	LEU	0	-0.045	0.000	41.184	0.002	0.002	0.000	0.000	0.000	0.000
413	A	444	SER	0	-0.057	-0.043	43.474	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	445	ALA	0	0.048	-0.001	45.978	0.002	0.002	0.000	0.000	0.000	0.000
415	A	446	LYS	1	0.844	0.910	48.110	0.022	0.022	0.000	0.000	0.000	0.000
416	A	447	GLU	-1	-0.824	-0.880	46.496	-0.021	-0.021	0.000	0.000	0.000	0.000
417	A	448	VAL	0	-0.036	-0.013	43.708	0.002	0.002	0.000	0.000	0.000	0.000
418	A	449	HIS	0	0.006	0.000	47.167	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	450	PRO	0	-0.010	0.021	48.032	0.001	0.001	0.000	0.000	0.000	0.000
420	A	451	SER	0	0.026	-0.001	51.124	0.000	0.000	0.000	0.000	0.000	0.000
421	A	452	THR	0	-0.023	-0.024	52.345	0.000	0.000	0.000	0.000	0.000	0.000
422	A	453	LEU	0	-0.021	-0.018	45.042	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	454	ALA	0	-0.015	-0.018	46.424	0.001	0.001	0.000	0.000	0.000	0.000
424	A	455	GLY	0	-0.065	-0.033	48.581	0.001	0.001	0.000	0.000	0.000	0.000
425	A	456	GLU	-1	-0.788	-0.870	50.223	0.002	0.002	0.000	0.000	0.000	0.000
426	A	457	PRO	0	0.008	-0.006	52.364	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	458	VAL	0	-0.027	-0.001	49.910	0.000	0.000	0.000	0.000	0.000	0.000
428	A	459	LEU	0	-0.024	-0.004	51.709	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	460	GLN	0	-0.024	-0.018	49.476	0.000	0.000	0.000	0.000	0.000	0.000
430	A	461	VAL	0	0.009	0.020	47.528	0.001	0.001	0.000	0.000	0.000	0.000
431	A	462	LEU	0	-0.055	-0.024	45.989	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	463	ASP	-1	-0.782	-0.895	44.200	-0.025	-0.025	0.000	0.000	0.000	0.000
433	A	464	ARG	1	0.848	0.913	44.771	0.028	0.028	0.000	0.000	0.000	0.000
434	A	465	ALA	0	-0.013	0.000	42.874	0.002	0.002	0.000	0.000	0.000	0.000
435	A	466	THR	0	0.015	-0.002	44.927	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	467	GLY	0	0.020	0.032	45.947	0.001	0.001	0.000	0.000	0.000	0.000
437	A	468	ASN	0	-0.023	-0.030	42.420	0.002	0.002	0.000	0.000	0.000	0.000
438	A	469	GLY	0	0.077	0.054	46.489	0.000	0.000	0.000	0.000	0.000	0.000
439	A	470	GLU	-1	-0.920	-0.956	41.766	-0.045	-0.045	0.000	0.000	0.000	0.000
440	A	471	PRO	0	-0.026	-0.017	42.644	0.002	0.002	0.000	0.000	0.000	0.000
441	A	472	LEU	0	-0.003	-0.019	40.358	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	473	GLY	0	-0.062	-0.020	38.506	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	474	GLY	0	0.046	0.011	38.015	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	475	ILE	0	-0.026	-0.011	39.872	0.000	0.000	0.000	0.000	0.000	0.000
445	A	476	LYS	1	0.775	0.863	41.400	0.015	0.015	0.000	0.000	0.000	0.000
446	A	477	VAL	0	-0.001	0.013	43.424	0.000	0.000	0.000	0.000	0.000	0.000
447	A	478	VAL	0	0.005	-0.012	45.322	0.001	0.001	0.000	0.000	0.000	0.000
448	A	479	ALA	0	0.025	0.017	47.645	0.000	0.000	0.000	0.000	0.000	0.000
449	A	480	ALA	0	0.010	0.004	49.090	0.000	0.000	0.000	0.000	0.000	0.000
450	A	481	ASN	0	-0.066	-0.051	48.243	0.000	0.000	0.000	0.000	0.000	0.000
451	A	482	ALA	0	0.039	0.022	44.682	0.002	0.002	0.000	0.000	0.000	0.000
452	A	483	TRP	0	-0.055	-0.020	38.002	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	484	PHE	0	0.050	0.009	40.364	0.002	0.002	0.000	0.000	0.000	0.000
454	A	485	ALA	0	-0.022	-0.006	38.478	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	486	VAL	0	0.019	0.010	37.044	0.002	0.002	0.000	0.000	0.000	0.000
456	A	487	ARG	1	0.947	0.972	31.709	0.038	0.038	0.000	0.000	0.000	0.000
457	A	488	PRO	0	0.004	0.018	33.717	0.002	0.002	0.000	0.000	0.000	0.000
458	A	489	SER	0	-0.035	-0.025	27.070	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	490	GLY	0	-0.014	-0.015	29.225	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	491	THR	0	-0.047	-0.045	23.787	-0.007	-0.007	0.000	0.000	0.000	0.000
461	A	492	GLU	-1	-0.792	-0.859	23.984	-0.068	-0.068	0.000	0.000	0.000	0.000
462	A	493	ASP	-1	-0.823	-0.919	26.848	-0.057	-0.057	0.000	0.000	0.000	0.000
463	A	494	VAL	0	-0.058	-0.034	27.233	0.007	0.007	0.000	0.000	0.000	0.000
464	A	495	ALA	0	0.007	0.009	30.366	-0.005	-0.005	0.000	0.000	0.000	0.000
465	A	496	LYS	1	0.814	0.897	26.332	0.046	0.046	0.000	0.000	0.000	0.000
466	A	497	VAL	0	0.030	0.014	32.681	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	498	TYR	0	-0.025	-0.026	31.382	0.000	0.000	0.000	0.000	0.000	0.000
468	A	499	ALA	0	0.058	0.033	36.084	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	500	GLU	-1	-0.702	-0.814	37.786	0.004	0.004	0.000	0.000	0.000	0.000
470	A	501	SER	0	0.002	-0.028	40.216	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	502	PHE	0	-0.023	-0.020	42.607	0.001	0.001	0.000	0.000	0.000	0.000
472	A	503	LEU	0	0.004	-0.011	45.225	0.000	0.000	0.000	0.000	0.000	0.000
473	A	504	GLY	0	-0.009	0.011	43.192	0.001	0.001	0.000	0.000	0.000	0.000
474	A	505	GLU	-1	-0.896	-0.964	37.792	0.028	0.028	0.000	0.000	0.000	0.000
475	A	506	ALA	0	0.006	0.000	41.182	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	507	HIS	0	0.016	0.025	43.503	0.000	0.000	0.000	0.000	0.000	0.000
477	A	508	LEU	0	0.036	0.019	37.249	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	509	GLU	-1	-0.893	-0.961	36.935	0.020	0.020	0.000	0.000	0.000	0.000
479	A	510	ARG	1	0.877	0.950	40.816	-0.010	-0.010	0.000	0.000	0.000	0.000
480	A	511	VAL	0	-0.041	-0.014	41.572	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	512	LEU	0	-0.016	-0.017	36.148	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	513	GLU	-1	-0.925	-0.940	39.723	0.012	0.012	0.000	0.000	0.000	0.000
483	A	514	GLU	-1	-0.737	-0.864	41.499	0.002	0.002	0.000	0.000	0.000	0.000
484	A	515	ALA	0	0.029	0.030	40.182	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	516	THR	0	-0.096	-0.063	36.896	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	517	ALA	0	-0.024	-0.013	39.614	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	518	LEU	0	-0.022	-0.023	42.834	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	519	LEU	0	-0.042	-0.014	36.825	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	520	HIS	0	0.052	0.005	36.299	-0.005	-0.005	0.000	0.000	0.000	0.000
490	A	521	LYS	1	0.901	0.963	41.136	0.008	0.008	0.000	0.000	0.000	0.000
491	A	522	ALA	0	0.011	0.003	43.430	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	523	LEU	0	-0.046	-0.002	38.142	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	524	ALA	0	-0.014	0.008	41.565	-0.002	-0.002	0.000	0.000	0.000	0.000

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