FMO DATABASE

FMODB ID: NN58Q

Calculation Name: 4BEJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BEJ

Chain ID: A

ChEMBL ID:

UniProt ID: O00429

Base Structure: X-ray

Registration Date: 2023-09-24

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	565
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9852046.867759
FMO2-HF: Nuclear repulsion	9629521.806896
FMO2-HF: Total energy	-222525.060864
FMO2-MP2: Total energy	-223172.468084

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.
-17.671	-20.115	18.348	-6.289	-9.612	0.041

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 : 0.001 / q_NPA : -0.005

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	ALA	0	0.030	0.003	2.390	0.473	2.498	1.107	-1.061	-2.070	0.001
4	A	4	LEU	0	-0.003	-0.010	2.397	0.737	1.374	2.712	-0.792	-2.557	-0.002
5	A	5	ILE	0	0.018	0.010	4.656	0.477	0.644	-0.001	-0.019	-0.146	0.000
6	A	6	PRO	0	-0.014	-0.009	6.326	0.312	0.312	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.030	0.019	7.057	0.320	0.320	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.043	0.023	8.915	0.249	0.249	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.068	0.048	11.105	0.204	0.204	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.854	0.945	10.145	1.506	1.506	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.008	-0.017	12.461	0.096	0.096	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.012	-0.006	14.809	0.016	0.016	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.851	-0.938	17.012	-0.478	-0.478	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.081	-0.039	17.353	0.037	0.037	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.022	-0.024	17.958	0.030	0.030	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.051	0.031	21.775	0.032	0.032	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.019	-0.007	23.580	0.016	0.016	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	0.004	24.659	0.016	0.016	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.043	0.011	25.354	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.040	0.007	21.194	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.970	-0.980	21.813	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.005	0.002	23.840	0.020	0.020	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.042	-0.025	17.753	0.018	0.018	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.022	-0.013	18.975	0.046	0.046	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.036	0.019	14.725	0.027	0.027	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.019	0.002	11.134	0.036	0.036	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.001	0.011	13.104	-0.115	-0.115	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.006	0.000	14.434	0.060	0.060	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.016	0.016	17.354	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.011	0.011	21.059	0.030	0.030	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.026	0.023	23.424	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.032	-0.012	26.828	0.011	0.011	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.019	-0.009	29.792	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.035	0.006	32.577	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.009	0.011	34.465	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.002	-0.008	30.299	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.013	0.018	30.937	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.808	0.900	26.752	0.031	0.031	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.089	0.038	26.646	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.015	-0.018	27.391	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.006	0.000	22.864	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.007	0.002	21.932	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.784	-0.897	22.980	-0.114	-0.114	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.027	-0.030	24.064	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.080	-0.022	17.912	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.016	-0.003	19.950	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.026	0.022	21.439	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.846	0.903	24.034	0.212	0.212	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.846	-0.916	26.840	-0.098	-0.098	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.043	0.015	24.264	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.002	0.009	26.790	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.007	0.016	29.720	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.836	0.901	31.803	0.089	0.089	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.032	-0.002	35.570	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.066	-0.052	38.955	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.056	0.049	40.230	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.029	0.004	36.561	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.001	-0.008	36.137	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.020	0.025	30.903	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.856	0.933	33.383	0.078	0.078	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.843	0.896	28.533	0.141	0.141	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.014	0.011	25.101	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.003	0.007	23.550	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.029	-0.011	18.893	0.014	0.014	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.010	0.007	20.126	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.049	-0.046	15.731	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.004	0.001	15.812	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.019	-0.021	12.666	-0.095	-0.095	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.012	0.001	11.767	0.082	0.082	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.002	-0.006	13.869	-0.117	-0.117	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.030	0.001	14.156	0.006	0.006	0.000	0.000	0.000	0.000
72	A	85	VAL	0	-0.055	-0.024	23.603	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	86	GLU	-1	-0.932	-0.971	27.011	-0.216	-0.216	0.000	0.000	0.000	0.000
74	A	87	ALA	0	-0.009	-0.005	27.127	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	88	GLU	-1	-0.902	-0.956	23.356	-0.357	-0.357	0.000	0.000	0.000	0.000
76	A	89	GLU	-1	-0.876	-0.903	22.538	-0.297	-0.297	0.000	0.000	0.000	0.000
77	A	90	TRP	0	-0.013	-0.015	19.420	0.013	0.013	0.000	0.000	0.000	0.000
78	A	91	GLY	0	0.045	0.032	22.343	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	92	LYS	1	0.944	1.007	18.457	0.558	0.558	0.000	0.000	0.000	0.000
80	A	93	PHE	0	0.014	0.012	22.676	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	94	LEU	0	-0.048	-0.019	21.035	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	95	HIS	0	0.035	0.008	23.865	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	96	THR	0	-0.021	0.018	27.564	0.002	0.002	0.000	0.000	0.000	0.000
84	A	97	LYS	1	0.994	0.981	25.197	0.227	0.227	0.000	0.000	0.000	0.000
85	A	98	ASN	0	-0.093	-0.055	24.008	0.021	0.021	0.000	0.000	0.000	0.000
86	A	99	LYS	1	0.906	0.958	25.038	0.206	0.206	0.000	0.000	0.000	0.000
87	A	100	LEU	0	-0.026	-0.025	22.916	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	101	TYR	0	-0.062	-0.057	26.350	0.023	0.023	0.000	0.000	0.000	0.000
89	A	102	THR	0	0.084	0.018	26.859	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	103	ASP	-1	-0.849	-0.917	29.081	-0.157	-0.157	0.000	0.000	0.000	0.000
91	A	104	PHE	0	-0.027	-0.043	24.382	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	105	ASP	-1	-0.862	-0.924	30.099	-0.118	-0.118	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.809	-0.885	31.980	-0.189	-0.189	0.000	0.000	0.000	0.000
94	A	107	ILE	0	-0.053	-0.027	25.990	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	108	ARG	1	0.784	0.887	29.811	0.120	0.120	0.000	0.000	0.000	0.000
96	A	109	GLN	0	-0.009	-0.009	31.644	0.011	0.011	0.000	0.000	0.000	0.000
97	A	110	GLU	-1	-0.747	-0.842	30.609	-0.153	-0.153	0.000	0.000	0.000	0.000
98	A	111	ILE	0	-0.025	-0.005	27.536	0.003	0.003	0.000	0.000	0.000	0.000
99	A	112	GLU	-1	-0.854	-0.906	31.009	-0.096	-0.096	0.000	0.000	0.000	0.000
100	A	113	ASN	0	-0.008	-0.021	34.474	0.015	0.015	0.000	0.000	0.000	0.000
101	A	114	GLU	-1	-0.841	-0.901	29.729	-0.147	-0.147	0.000	0.000	0.000	0.000
102	A	115	THR	0	-0.070	-0.043	32.569	0.008	0.008	0.000	0.000	0.000	0.000
103	A	116	GLU	-1	-0.977	-0.996	34.137	-0.079	-0.079	0.000	0.000	0.000	0.000
104	A	117	ARG	1	0.896	0.931	33.290	0.145	0.145	0.000	0.000	0.000	0.000
105	A	118	ILE	0	-0.010	0.009	33.763	0.004	0.004	0.000	0.000	0.000	0.000
106	A	119	SER	0	-0.023	-0.010	36.959	0.009	0.009	0.000	0.000	0.000	0.000
107	A	120	GLY	0	-0.019	-0.030	39.500	0.001	0.001	0.000	0.000	0.000	0.000
108	A	121	ASN	0	-0.004	0.005	42.172	0.002	0.002	0.000	0.000	0.000	0.000
109	A	122	ASN	0	-0.011	-0.015	42.887	0.003	0.003	0.000	0.000	0.000	0.000
110	A	123	LYS	1	0.899	0.962	36.544	0.072	0.072	0.000	0.000	0.000	0.000
111	A	124	GLY	0	-0.004	0.010	39.225	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	125	VAL	0	-0.017	-0.013	33.432	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	126	SER	0	-0.004	-0.012	32.824	0.003	0.003	0.000	0.000	0.000	0.000
114	A	127	PRO	0	0.041	-0.004	29.544	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	128	GLU	-1	-0.889	-0.914	27.712	-0.143	-0.143	0.000	0.000	0.000	0.000
116	A	129	PRO	0	0.026	0.019	23.548	0.003	0.003	0.000	0.000	0.000	0.000
117	A	130	ILE	0	0.001	0.017	25.582	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	131	HIS	0	-0.011	-0.019	19.128	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	132	LEU	0	-0.014	0.012	22.116	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	133	LYS	1	0.839	0.932	16.221	0.549	0.549	0.000	0.000	0.000	0.000
121	A	134	ILE	0	0.010	-0.010	19.206	0.026	0.026	0.000	0.000	0.000	0.000
122	A	135	PHE	0	-0.018	-0.018	15.467	-0.056	-0.056	0.000	0.000	0.000	0.000
123	A	136	SER	0	0.038	-0.020	18.145	0.055	0.055	0.000	0.000	0.000	0.000
124	A	137	PRO	0	-0.015	0.008	17.477	-0.064	-0.064	0.000	0.000	0.000	0.000
125	A	138	ASN	0	-0.045	-0.037	17.729	0.008	0.008	0.000	0.000	0.000	0.000
126	A	139	VAL	0	-0.018	0.019	15.953	0.047	0.047	0.000	0.000	0.000	0.000
127	A	140	VAL	0	-0.031	-0.018	11.910	-0.055	-0.055	0.000	0.000	0.000	0.000
128	A	141	ASN	0	0.003	-0.001	8.937	0.088	0.088	0.000	0.000	0.000	0.000
129	A	142	LEU	0	-0.010	-0.009	10.713	0.102	0.102	0.000	0.000	0.000	0.000
130	A	143	THR	0	-0.017	-0.026	12.972	-0.067	-0.067	0.000	0.000	0.000	0.000
131	A	144	LEU	0	-0.049	-0.017	15.167	0.084	0.084	0.000	0.000	0.000	0.000
132	A	145	VAL	0	0.021	0.012	18.204	-0.033	-0.033	0.000	0.000	0.000	0.000
133	A	146	ASP	-1	-0.812	-0.904	20.915	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	147	LEU	0	-0.009	-0.003	24.274	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	148	PRO	0	0.038	0.013	27.169	0.005	0.005	0.000	0.000	0.000	0.000
136	A	149	GLY	0	0.012	0.013	30.958	0.009	0.009	0.000	0.000	0.000	0.000
137	A	150	MET	0	-0.029	-0.012	31.629	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	151	THR	0	-0.091	-0.063	35.143	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	152	LYS	1	0.906	0.944	37.272	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	161	ASP	-1	-0.904	-0.962	42.347	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	162	ILE	0	0.013	-0.002	39.123	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	163	GLU	-1	-0.792	-0.892	37.399	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	164	LEU	0	0.009	0.004	36.698	0.003	0.003	0.000	0.000	0.000	0.000
144	A	165	GLN	0	0.048	0.028	36.498	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	166	ILE	0	0.028	0.020	32.358	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	167	ARG	1	0.836	0.909	32.245	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	168	GLU	-1	-0.825	-0.880	32.197	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	169	LEU	0	0.028	0.004	29.000	0.001	0.001	0.000	0.000	0.000	0.000
149	A	170	ILE	0	-0.038	-0.032	27.508	0.000	0.000	0.000	0.000	0.000	0.000
150	A	171	LEU	0	-0.011	-0.005	27.206	0.008	0.008	0.000	0.000	0.000	0.000
151	A	172	ARG	1	0.806	0.903	27.081	0.035	0.035	0.000	0.000	0.000	0.000
152	A	173	PHE	0	-0.005	0.001	22.421	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	174	ILE	0	0.004	-0.006	23.074	0.013	0.013	0.000	0.000	0.000	0.000
154	A	175	SER	0	0.008	-0.015	24.335	0.027	0.027	0.000	0.000	0.000	0.000
155	A	176	ASN	0	-0.061	-0.028	18.267	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	177	PRO	0	0.057	0.034	20.080	0.017	0.017	0.000	0.000	0.000	0.000
157	A	178	ASN	0	-0.029	-0.010	15.224	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	179	SER	0	-0.042	-0.008	15.999	0.010	0.010	0.000	0.000	0.000	0.000
159	A	180	ILE	0	0.022	0.021	14.288	0.011	0.011	0.000	0.000	0.000	0.000
160	A	181	ILE	0	0.001	0.001	18.251	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	182	LEU	0	-0.014	-0.004	19.576	0.024	0.024	0.000	0.000	0.000	0.000
162	A	183	ALA	0	0.024	0.014	22.076	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	184	VAL	0	-0.002	-0.004	24.800	0.008	0.008	0.000	0.000	0.000	0.000
164	A	185	THR	0	-0.048	-0.033	27.166	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	186	ALA	0	0.010	0.023	30.179	0.001	0.001	0.000	0.000	0.000	0.000
166	A	187	ALA	0	0.034	-0.003	32.587	0.005	0.005	0.000	0.000	0.000	0.000
167	A	188	ASN	0	-0.064	-0.025	33.936	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	189	THR	0	-0.017	0.003	35.758	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	190	ASP	-1	-0.827	-0.927	36.577	0.063	0.063	0.000	0.000	0.000	0.000
170	A	191	MET	0	-0.011	-0.017	30.604	0.001	0.001	0.000	0.000	0.000	0.000
171	A	192	ALA	0	0.061	0.049	33.728	0.004	0.004	0.000	0.000	0.000	0.000
172	A	193	THR	0	-0.039	-0.020	35.547	0.000	0.000	0.000	0.000	0.000	0.000
173	A	194	SER	0	0.003	-0.001	31.955	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	195	GLU	-1	-0.737	-0.848	34.054	0.026	0.026	0.000	0.000	0.000	0.000
175	A	196	ALA	0	-0.015	0.000	29.362	0.001	0.001	0.000	0.000	0.000	0.000
176	A	197	LEU	0	0.020	-0.004	29.305	0.008	0.008	0.000	0.000	0.000	0.000
177	A	198	LYS	1	0.831	0.913	30.668	-0.041	-0.041	0.000	0.000	0.000	0.000
178	A	199	ILE	0	0.018	0.014	29.509	0.004	0.004	0.000	0.000	0.000	0.000
179	A	200	SER	0	-0.001	0.005	26.425	0.007	0.007	0.000	0.000	0.000	0.000
180	A	201	ARG	1	0.839	0.932	27.959	-0.113	-0.113	0.000	0.000	0.000	0.000
181	A	202	GLU	-1	-0.846	-0.911	30.412	0.051	0.051	0.000	0.000	0.000	0.000
182	A	203	VAL	0	-0.016	0.006	26.466	0.000	0.000	0.000	0.000	0.000	0.000
183	A	204	ASP	-1	-0.840	-0.927	24.108	0.222	0.222	0.000	0.000	0.000	0.000
184	A	205	PRO	0	-0.001	0.021	26.991	0.001	0.001	0.000	0.000	0.000	0.000
185	A	206	ASP	-1	-0.913	-0.957	27.212	0.206	0.206	0.000	0.000	0.000	0.000
186	A	207	GLY	0	0.092	0.039	25.833	0.000	0.000	0.000	0.000	0.000	0.000
187	A	208	ARG	1	0.871	0.920	21.604	-0.210	-0.210	0.000	0.000	0.000	0.000
188	A	209	ARG	1	0.827	0.914	19.389	-0.111	-0.111	0.000	0.000	0.000	0.000
189	A	210	THR	0	0.044	0.005	20.582	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	211	LEU	0	-0.058	-0.025	17.697	0.018	0.018	0.000	0.000	0.000	0.000
191	A	212	ALA	0	0.024	0.018	21.469	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	213	VAL	0	0.000	-0.017	22.201	0.009	0.009	0.000	0.000	0.000	0.000
193	A	214	ILE	0	0.011	0.009	24.926	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	215	THR	0	-0.002	-0.004	27.419	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	216	LYS	1	0.906	0.935	29.463	0.006	0.006	0.000	0.000	0.000	0.000
196	A	217	LEU	0	0.049	0.030	28.206	0.004	0.004	0.000	0.000	0.000	0.000
197	A	218	ASP	-1	-0.922	-0.972	32.475	0.007	0.007	0.000	0.000	0.000	0.000
198	A	219	LEU	0	-0.079	-0.031	35.405	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	220	MET	0	-0.045	-0.005	31.734	0.004	0.004	0.000	0.000	0.000	0.000
200	A	221	ASP	-1	-0.919	-0.960	36.773	0.034	0.034	0.000	0.000	0.000	0.000
201	A	222	ALA	0	-0.022	-0.031	39.077	0.004	0.004	0.000	0.000	0.000	0.000
202	A	223	GLY	0	-0.008	0.019	40.337	0.005	0.005	0.000	0.000	0.000	0.000
203	A	224	THR	0	-0.030	-0.022	37.133	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	225	ASP	-1	-0.870	-0.941	34.528	0.091	0.091	0.000	0.000	0.000	0.000
205	A	226	ALA	0	0.009	-0.005	32.648	0.008	0.008	0.000	0.000	0.000	0.000
206	A	227	MET	0	0.005	-0.012	31.944	0.010	0.010	0.000	0.000	0.000	0.000
207	A	228	ASP	-1	-0.816	-0.921	32.572	0.096	0.096	0.000	0.000	0.000	0.000
208	A	229	VAL	0	0.007	0.011	28.465	0.011	0.011	0.000	0.000	0.000	0.000
209	A	230	LEU	0	-0.009	0.005	26.988	0.014	0.014	0.000	0.000	0.000	0.000
210	A	231	MET	0	0.005	0.024	27.523	0.013	0.013	0.000	0.000	0.000	0.000
211	A	232	GLY	0	-0.044	-0.044	28.369	0.007	0.007	0.000	0.000	0.000	0.000
212	A	233	ARG	1	0.854	0.929	29.138	-0.109	-0.109	0.000	0.000	0.000	0.000
213	A	234	VAL	0	0.003	0.016	30.719	0.010	0.010	0.000	0.000	0.000	0.000
214	A	235	ILE	0	0.032	0.006	26.862	0.000	0.000	0.000	0.000	0.000	0.000
215	A	236	PRO	0	-0.022	0.011	28.375	0.002	0.002	0.000	0.000	0.000	0.000
216	A	237	VAL	0	-0.022	-0.019	24.012	0.002	0.002	0.000	0.000	0.000	0.000
217	A	238	LYS	1	0.927	0.964	21.781	-0.341	-0.341	0.000	0.000	0.000	0.000
218	A	239	LEU	0	-0.075	-0.033	17.759	0.037	0.037	0.000	0.000	0.000	0.000
219	A	240	GLY	0	-0.009	0.004	19.736	0.009	0.009	0.000	0.000	0.000	0.000
220	A	241	ILE	0	-0.022	-0.003	22.338	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	242	ILE	0	-0.032	-0.021	19.377	0.013	0.013	0.000	0.000	0.000	0.000
222	A	243	GLY	0	0.048	0.024	23.048	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	244	VAL	0	-0.009	-0.009	23.509	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	245	VAL	0	-0.042	-0.028	26.520	0.003	0.003	0.000	0.000	0.000	0.000
225	A	246	ASN	0	-0.010	-0.012	26.749	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	247	ARG	1	0.788	0.889	29.652	0.090	0.090	0.000	0.000	0.000	0.000
227	A	248	SER	0	0.015	0.009	32.441	0.001	0.001	0.000	0.000	0.000	0.000
228	A	249	GLN	0	0.015	-0.004	35.444	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	250	LEU	0	-0.005	-0.013	38.284	0.002	0.002	0.000	0.000	0.000	0.000
230	A	251	ASP	-1	-0.802	-0.899	35.583	-0.044	-0.044	0.000	0.000	0.000	0.000
231	A	252	ILE	0	0.018	0.012	35.311	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	253	ASN	0	0.009	0.025	37.875	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	254	ASN	0	-0.036	-0.032	38.626	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	255	LYS	1	0.860	0.889	38.043	0.061	0.061	0.000	0.000	0.000	0.000
235	A	256	LYS	1	0.840	0.971	33.428	0.034	0.034	0.000	0.000	0.000	0.000
236	A	257	SER	0	0.068	0.018	30.779	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	258	VAL	0	0.052	0.029	26.088	0.011	0.011	0.000	0.000	0.000	0.000
238	A	259	THR	0	0.048	0.015	25.854	0.009	0.009	0.000	0.000	0.000	0.000
239	A	260	ASP	-1	-0.863	-0.921	27.650	-0.056	-0.056	0.000	0.000	0.000	0.000
240	A	261	SER	0	0.032	0.010	29.302	0.011	0.011	0.000	0.000	0.000	0.000
241	A	262	ILE	0	0.007	0.016	23.324	0.011	0.011	0.000	0.000	0.000	0.000
242	A	263	ARG	1	0.828	0.910	26.960	0.077	0.077	0.000	0.000	0.000	0.000
243	A	264	ASP	-1	-0.896	-0.953	28.593	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	265	GLU	-1	-0.742	-0.846	25.439	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	266	TYR	0	-0.049	-0.034	25.363	0.013	0.013	0.000	0.000	0.000	0.000
246	A	267	ALA	0	0.025	0.008	28.056	0.011	0.011	0.000	0.000	0.000	0.000
247	A	268	PHE	0	-0.021	-0.020	31.596	0.007	0.007	0.000	0.000	0.000	0.000
248	A	269	LEU	0	0.023	0.004	26.444	0.007	0.007	0.000	0.000	0.000	0.000
249	A	270	GLN	0	0.011	0.015	29.167	0.011	0.011	0.000	0.000	0.000	0.000
250	A	271	LYS	1	0.861	0.966	31.328	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	272	LYS	1	0.904	0.957	34.499	-0.030	-0.030	0.000	0.000	0.000	0.000
252	A	273	TYR	0	0.033	-0.002	31.407	0.001	0.001	0.000	0.000	0.000	0.000
253	A	274	PRO	0	0.089	0.056	30.621	0.005	0.005	0.000	0.000	0.000	0.000
254	A	275	SER	0	-0.034	-0.020	29.640	0.003	0.003	0.000	0.000	0.000	0.000
255	A	276	LEU	0	-0.003	-0.012	27.127	0.016	0.016	0.000	0.000	0.000	0.000
256	A	277	ALA	0	0.030	0.043	25.896	0.006	0.006	0.000	0.000	0.000	0.000
257	A	278	ASN	0	-0.013	-0.016	22.562	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	279	ARG	1	0.806	0.904	21.301	-0.147	-0.147	0.000	0.000	0.000	0.000
259	A	280	ASN	0	-0.031	-0.036	22.638	0.007	0.007	0.000	0.000	0.000	0.000
260	A	281	GLY	0	0.035	0.022	23.015	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	282	THR	0	-0.006	-0.038	21.222	0.013	0.013	0.000	0.000	0.000	0.000
262	A	283	LYN	0	0.038	0.045	18.516	0.004	0.004	0.000	0.000	0.000	0.000
263	A	284	TYR	0	-0.038	-0.014	17.200	0.013	0.013	0.000	0.000	0.000	0.000
264	A	285	LEU	0	0.039	0.017	16.885	0.040	0.040	0.000	0.000	0.000	0.000
265	A	286	ALA	0	0.040	0.023	15.962	0.025	0.025	0.000	0.000	0.000	0.000
266	A	287	ARG	1	0.927	0.940	12.427	-0.090	-0.090	0.000	0.000	0.000	0.000
267	A	288	THR	0	-0.051	-0.033	12.152	0.110	0.110	0.000	0.000	0.000	0.000
268	A	289	LEU	0	0.024	0.014	13.145	0.108	0.108	0.000	0.000	0.000	0.000
269	A	290	ASN	0	0.034	0.021	7.934	-0.085	-0.085	0.000	0.000	0.000	0.000
270	A	291	ARG	1	0.915	0.963	8.298	-0.509	-0.509	0.000	0.000	0.000	0.000
271	A	292	LEU	0	-0.036	-0.018	9.039	0.370	0.370	0.000	0.000	0.000	0.000
272	A	293	LEU	0	0.038	0.021	10.079	0.108	0.108	0.000	0.000	0.000	0.000
273	A	294	MET	0	-0.010	-0.003	3.681	0.501	1.154	0.225	-0.266	-0.611	0.000
274	A	295	HIS	0	-0.004	-0.019	5.920	1.299	1.299	0.000	0.000	0.000	0.000
275	A	296	HIS	0	0.032	0.018	8.032	0.010	0.010	0.000	0.000	0.000	0.000
276	A	297	ILE	0	0.028	0.020	6.805	-0.099	-0.099	0.000	0.000	0.000	0.000
277	A	298	ARG	1	0.858	0.911	1.958	-22.184	-28.110	14.305	-4.151	-4.228	0.042
278	A	299	ASP	-1	-0.888	-0.942	6.399	1.419	1.419	0.000	0.000	0.000	0.000
279	A	300	CYS	0	-0.114	-0.050	9.900	-0.243	-0.243	0.000	0.000	0.000	0.000
280	A	301	LEU	0	0.014	0.009	6.668	-0.164	-0.164	0.000	0.000	0.000	0.000
281	A	302	PRO	0	-0.013	-0.005	9.371	-0.171	-0.171	0.000	0.000	0.000	0.000
282	A	303	GLU	-1	-0.828	-0.906	11.880	0.210	0.210	0.000	0.000	0.000	0.000
283	A	304	LEU	0	0.013	0.017	12.017	-0.066	-0.066	0.000	0.000	0.000	0.000
284	A	305	LYS	1	0.895	0.943	12.440	0.060	0.060	0.000	0.000	0.000	0.000
285	A	306	THR	0	-0.018	-0.019	14.430	-0.039	-0.039	0.000	0.000	0.000	0.000
286	A	307	ARG	1	0.838	0.920	17.029	-0.148	-0.148	0.000	0.000	0.000	0.000
287	A	308	ILE	0	0.029	0.009	15.442	-0.016	-0.016	0.000	0.000	0.000	0.000
288	A	309	ASN	0	-0.006	0.002	17.593	0.001	0.001	0.000	0.000	0.000	0.000
289	A	310	VAL	0	0.025	0.022	20.284	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	311	LEU	0	0.044	0.026	21.824	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	312	ALA	0	-0.002	0.008	21.938	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	313	ALA	0	0.002	-0.004	24.008	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	314	GLN	0	-0.001	0.001	26.270	0.001	0.001	0.000	0.000	0.000	0.000
294	A	315	TYR	0	0.032	0.002	27.001	0.003	0.003	0.000	0.000	0.000	0.000
295	A	316	GLN	0	-0.009	0.011	27.765	0.003	0.003	0.000	0.000	0.000	0.000
296	A	317	SER	0	-0.006	-0.003	29.628	0.004	0.004	0.000	0.000	0.000	0.000
297	A	318	LEU	0	0.016	0.014	31.995	0.003	0.003	0.000	0.000	0.000	0.000
298	A	319	LEU	0	-0.011	-0.005	31.362	0.000	0.000	0.000	0.000	0.000	0.000
299	A	320	ASN	0	-0.042	-0.045	32.635	0.004	0.004	0.000	0.000	0.000	0.000
300	A	321	SER	0	-0.010	0.006	35.612	0.004	0.004	0.000	0.000	0.000	0.000
301	A	322	TYR	0	-0.056	-0.043	35.356	0.004	0.004	0.000	0.000	0.000	0.000
302	A	323	GLY	0	-0.033	-0.022	37.623	0.001	0.001	0.000	0.000	0.000	0.000
303	A	324	GLU	-1	-0.853	-0.933	38.601	-0.054	-0.054	0.000	0.000	0.000	0.000
304	A	325	PRO	0	-0.084	-0.023	37.955	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	326	VAL	0	0.029	0.014	39.489	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	327	ASP	-1	-0.894	-0.945	40.614	-0.077	-0.077	0.000	0.000	0.000	0.000
307	A	328	ASP	-1	-0.822	-0.923	42.512	-0.061	-0.061	0.000	0.000	0.000	0.000
308	A	329	LYS	1	0.861	0.923	44.341	0.077	0.077	0.000	0.000	0.000	0.000
309	A	330	SER	0	0.017	-0.003	48.606	0.003	0.003	0.000	0.000	0.000	0.000
310	A	331	ALA	0	0.006	0.007	47.657	0.003	0.003	0.000	0.000	0.000	0.000
311	A	332	THR	0	0.014	0.004	47.047	0.002	0.002	0.000	0.000	0.000	0.000
312	A	333	LEU	0	0.007	0.011	48.934	0.003	0.003	0.000	0.000	0.000	0.000
313	A	334	LEU	0	-0.003	0.001	52.153	0.003	0.003	0.000	0.000	0.000	0.000
314	A	335	GLN	0	-0.016	0.019	45.772	0.003	0.003	0.000	0.000	0.000	0.000
315	A	336	LEU	0	0.013	0.000	49.041	0.003	0.003	0.000	0.000	0.000	0.000
316	A	337	ILE	0	-0.005	-0.008	51.165	0.003	0.003	0.000	0.000	0.000	0.000
317	A	338	THR	0	-0.006	-0.017	53.937	0.003	0.003	0.000	0.000	0.000	0.000
318	A	339	LYS	1	0.773	0.889	49.718	0.026	0.026	0.000	0.000	0.000	0.000
319	A	340	PHE	0	0.041	0.017	53.519	0.002	0.002	0.000	0.000	0.000	0.000
320	A	341	ALA	0	0.032	0.022	55.760	0.002	0.002	0.000	0.000	0.000	0.000
321	A	342	THR	0	-0.014	-0.009	55.215	0.002	0.002	0.000	0.000	0.000	0.000
322	A	343	GLU	-1	-0.834	-0.895	52.243	-0.022	-0.022	0.000	0.000	0.000	0.000
323	A	344	TYR	0	0.002	-0.010	56.407	0.002	0.002	0.000	0.000	0.000	0.000
324	A	345	CYS	0	-0.011	-0.013	60.199	0.001	0.001	0.000	0.000	0.000	0.000
325	A	346	ASN	0	0.023	0.008	56.562	0.001	0.001	0.000	0.000	0.000	0.000
326	A	347	THR	0	-0.005	-0.006	58.975	0.002	0.002	0.000	0.000	0.000	0.000
327	A	348	ILE	0	-0.012	-0.017	61.167	0.001	0.001	0.000	0.000	0.000	0.000
328	A	349	GLU	-1	-0.879	-0.915	63.723	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	350	GLY	0	-0.028	0.008	60.664	0.001	0.001	0.000	0.000	0.000	0.000
330	A	360	LEU	0	-0.022	-0.022	56.330	0.001	0.001	0.000	0.000	0.000	0.000
331	A	361	CYS	0	-0.071	-0.007	60.087	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	362	GLY	0	-0.006	-0.016	62.718	0.001	0.001	0.000	0.000	0.000	0.000
333	A	363	GLY	0	0.062	0.022	63.789	0.000	0.000	0.000	0.000	0.000	0.000
334	A	364	ALA	0	0.018	-0.005	65.347	0.000	0.000	0.000	0.000	0.000	0.000
335	A	365	ARG	1	0.936	0.997	66.614	0.003	0.003	0.000	0.000	0.000	0.000
336	A	366	ILE	0	0.084	0.045	68.026	0.000	0.000	0.000	0.000	0.000	0.000
337	A	367	CYS	0	0.036	0.020	69.860	0.000	0.000	0.000	0.000	0.000	0.000
338	A	368	TYR	0	-0.045	-0.007	70.823	0.001	0.001	0.000	0.000	0.000	0.000
339	A	369	ILE	0	0.023	0.003	71.381	0.000	0.000	0.000	0.000	0.000	0.000
340	A	370	PHE	0	-0.017	-0.030	73.939	0.000	0.000	0.000	0.000	0.000	0.000
341	A	371	HIS	0	-0.022	-0.028	75.660	0.000	0.000	0.000	0.000	0.000	0.000
342	A	372	GLU	-1	-0.858	-0.911	74.568	0.002	0.002	0.000	0.000	0.000	0.000
343	A	373	THR	0	-0.108	-0.049	76.034	0.000	0.000	0.000	0.000	0.000	0.000
344	A	374	PHE	0	0.024	-0.003	78.375	0.000	0.000	0.000	0.000	0.000	0.000
345	A	375	GLY	0	0.035	0.022	80.199	0.000	0.000	0.000	0.000	0.000	0.000
346	A	376	ARG	1	0.910	0.943	76.396	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	377	THR	0	-0.025	-0.002	82.329	0.000	0.000	0.000	0.000	0.000	0.000
348	A	378	LEU	0	0.039	0.021	84.683	0.000	0.000	0.000	0.000	0.000	0.000
349	A	379	GLU	-1	-0.941	-0.960	85.087	0.000	0.000	0.000	0.000	0.000	0.000
350	A	380	SER	0	-0.048	-0.038	86.172	0.000	0.000	0.000	0.000	0.000	0.000
351	A	381	VAL	0	-0.089	-0.029	88.693	0.000	0.000	0.000	0.000	0.000	0.000
352	A	382	ASP	-1	-0.798	-0.890	90.834	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	383	PRO	0	0.008	-0.002	94.206	0.000	0.000	0.000	0.000	0.000	0.000
354	A	384	LEU	0	-0.036	-0.037	97.058	0.000	0.000	0.000	0.000	0.000	0.000
355	A	385	GLY	0	0.032	0.048	96.937	0.000	0.000	0.000	0.000	0.000	0.000
356	A	386	GLY	0	-0.075	-0.043	98.007	0.000	0.000	0.000	0.000	0.000	0.000
357	A	387	LEU	0	-0.078	-0.044	100.182	0.000	0.000	0.000	0.000	0.000	0.000
358	A	388	ASN	0	0.018	0.024	103.075	0.000	0.000	0.000	0.000	0.000	0.000
359	A	389	THR	0	0.083	0.012	105.715	0.000	0.000	0.000	0.000	0.000	0.000
360	A	390	ILE	0	0.023	0.002	108.917	0.000	0.000	0.000	0.000	0.000	0.000
361	A	391	ASP	-1	-0.828	-0.904	105.284	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	392	ILE	0	0.016	0.002	106.167	0.000	0.000	0.000	0.000	0.000	0.000
363	A	393	LEU	0	-0.004	-0.010	109.628	0.000	0.000	0.000	0.000	0.000	0.000
364	A	394	THR	0	-0.072	-0.038	111.245	0.000	0.000	0.000	0.000	0.000	0.000
365	A	395	ALA	0	-0.023	-0.012	109.299	0.000	0.000	0.000	0.000	0.000	0.000
366	A	396	ILE	0	0.044	0.018	111.411	0.000	0.000	0.000	0.000	0.000	0.000
367	A	397	ARG	1	0.904	0.978	114.262	0.002	0.002	0.000	0.000	0.000	0.000
368	A	398	ASN	0	-0.004	-0.016	113.398	0.000	0.000	0.000	0.000	0.000	0.000
369	A	399	ALA	0	-0.009	0.011	113.004	0.000	0.000	0.000	0.000	0.000	0.000
370	A	400	THR	0	-0.025	-0.020	114.774	0.000	0.000	0.000	0.000	0.000	0.000
371	A	401	ALA	0	-0.010	-0.013	118.255	0.000	0.000	0.000	0.000	0.000	0.000
372	A	402	ALA	0	0.014	-0.003	116.864	0.000	0.000	0.000	0.000	0.000	0.000
373	A	403	ALA	0	-0.012	0.023	113.711	0.000	0.000	0.000	0.000	0.000	0.000
374	A	404	ALA	0	0.000	-0.013	115.615	0.000	0.000	0.000	0.000	0.000	0.000
375	A	405	ALA	0	-0.027	-0.009	118.181	0.000	0.000	0.000	0.000	0.000	0.000
376	A	406	LEU	0	-0.024	-0.003	117.006	0.000	0.000	0.000	0.000	0.000	0.000
377	A	407	PHE	0	-0.006	-0.005	117.850	0.000	0.000	0.000	0.000	0.000	0.000
378	A	408	VAL	0	0.004	0.003	113.809	0.000	0.000	0.000	0.000	0.000	0.000
379	A	409	PRO	0	0.032	0.002	112.376	0.000	0.000	0.000	0.000	0.000	0.000
380	A	410	GLU	-1	-0.917	-0.963	109.612	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	411	VAL	0	0.056	0.032	108.877	0.000	0.000	0.000	0.000	0.000	0.000
382	A	412	SER	0	-0.014	-0.023	109.352	0.000	0.000	0.000	0.000	0.000	0.000
383	A	413	PHE	0	-0.016	-0.021	102.755	0.000	0.000	0.000	0.000	0.000	0.000
384	A	414	GLU	-1	-0.816	-0.883	104.561	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	415	LEU	0	-0.036	-0.017	103.829	0.000	0.000	0.000	0.000	0.000	0.000
386	A	416	LEU	0	-0.030	-0.016	104.001	0.000	0.000	0.000	0.000	0.000	0.000
387	A	417	VAL	0	0.071	0.045	99.521	0.000	0.000	0.000	0.000	0.000	0.000
388	A	418	LYS	1	0.838	0.932	99.455	0.004	0.004	0.000	0.000	0.000	0.000
389	A	419	ARG	1	0.916	0.950	99.154	0.003	0.003	0.000	0.000	0.000	0.000
390	A	420	GLN	0	-0.025	-0.013	97.223	0.000	0.000	0.000	0.000	0.000	0.000
391	A	421	ILE	0	0.045	0.007	94.091	0.000	0.000	0.000	0.000	0.000	0.000
392	A	422	LYS	1	0.960	0.989	93.590	0.005	0.005	0.000	0.000	0.000	0.000
393	A	423	ARG	1	0.791	0.893	92.880	0.002	0.002	0.000	0.000	0.000	0.000
394	A	424	LEU	0	0.007	0.016	89.625	0.000	0.000	0.000	0.000	0.000	0.000
395	A	425	GLU	-1	-0.845	-0.902	88.027	-0.007	-0.007	0.000	0.000	0.000	0.000
396	A	426	GLU	-1	-0.883	-0.928	86.200	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	427	PRO	0	0.007	0.000	84.351	0.000	0.000	0.000	0.000	0.000	0.000
398	A	428	SER	0	-0.007	-0.016	82.866	0.000	0.000	0.000	0.000	0.000	0.000
399	A	429	LEU	0	0.009	-0.008	81.986	0.000	0.000	0.000	0.000	0.000	0.000
400	A	430	ARG	1	0.810	0.898	75.802	0.005	0.005	0.000	0.000	0.000	0.000
401	A	431	CYS	0	-0.069	-0.025	78.713	0.000	0.000	0.000	0.000	0.000	0.000
402	A	432	VAL	0	0.034	0.009	77.051	0.000	0.000	0.000	0.000	0.000	0.000
403	A	433	GLU	-1	-0.886	-0.926	75.717	-0.008	-0.008	0.000	0.000	0.000	0.000
404	A	434	LEU	0	-0.013	0.010	74.272	0.000	0.000	0.000	0.000	0.000	0.000
405	A	435	VAL	0	-0.012	-0.005	71.834	0.000	0.000	0.000	0.000	0.000	0.000
406	A	436	HIS	0	0.010	-0.004	70.734	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	437	GLU	-1	-0.938	-0.973	70.064	-0.007	-0.007	0.000	0.000	0.000	0.000
408	A	438	GLU	-1	-0.788	-0.919	66.113	-0.007	-0.007	0.000	0.000	0.000	0.000
409	A	439	MET	0	-0.016	0.002	66.543	0.000	0.000	0.000	0.000	0.000	0.000
410	A	440	GLN	0	0.034	0.004	65.400	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	441	ARG	1	0.867	0.939	63.104	0.006	0.006	0.000	0.000	0.000	0.000
412	A	442	ILE	0	-0.015	-0.007	61.262	0.000	0.000	0.000	0.000	0.000	0.000
413	A	443	ILE	0	-0.009	0.006	60.145	0.000	0.000	0.000	0.000	0.000	0.000
414	A	444	GLN	0	0.056	0.026	58.470	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	445	HIS	0	-0.017	-0.015	57.537	0.001	0.001	0.000	0.000	0.000	0.000
416	A	446	CYS	0	-0.107	-0.058	55.260	0.001	0.001	0.000	0.000	0.000	0.000
417	A	447	SER	0	0.014	0.028	54.818	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	448	ASN	0	-0.089	-0.049	53.288	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	449	TYR	0	0.006	0.007	50.002	0.001	0.001	0.000	0.000	0.000	0.000
420	A	450	SER	0	-0.031	-0.012	50.673	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	451	THR	0	-0.014	-0.034	46.732	0.000	0.000	0.000	0.000	0.000	0.000
422	A	452	GLN	0	-0.050	-0.032	42.708	0.003	0.003	0.000	0.000	0.000	0.000
423	A	453	GLU	-1	-0.770	-0.872	41.604	-0.039	-0.039	0.000	0.000	0.000	0.000
424	A	454	LEU	0	-0.033	0.003	44.704	0.000	0.000	0.000	0.000	0.000	0.000
425	A	455	LEU	0	-0.032	-0.007	46.937	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	456	ARG	1	0.790	0.871	41.856	0.042	0.042	0.000	0.000	0.000	0.000
427	A	457	PHE	0	0.064	0.020	45.733	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	458	PRO	0	0.035	0.011	49.440	0.002	0.002	0.000	0.000	0.000	0.000
429	A	459	LYS	1	0.865	0.939	52.682	0.046	0.046	0.000	0.000	0.000	0.000
430	A	460	LEU	0	0.004	-0.002	51.717	0.002	0.002	0.000	0.000	0.000	0.000
431	A	461	HIS	0	-0.023	-0.032	53.281	0.003	0.003	0.000	0.000	0.000	0.000
432	A	462	ASP	-1	-0.869	-0.926	55.188	-0.025	-0.025	0.000	0.000	0.000	0.000
433	A	463	ALA	0	0.028	0.017	58.031	0.001	0.001	0.000	0.000	0.000	0.000
434	A	464	ILE	0	0.012	0.007	55.621	0.001	0.001	0.000	0.000	0.000	0.000
435	A	465	VAL	0	0.009	0.015	58.764	0.002	0.002	0.000	0.000	0.000	0.000
436	A	466	GLU	-1	-0.949	-0.949	61.284	-0.023	-0.023	0.000	0.000	0.000	0.000
437	A	467	VAL	0	-0.007	-0.011	62.330	0.001	0.001	0.000	0.000	0.000	0.000
438	A	468	VAL	0	-0.007	0.001	61.583	0.001	0.001	0.000	0.000	0.000	0.000
439	A	469	THR	0	-0.036	-0.054	64.405	0.002	0.002	0.000	0.000	0.000	0.000
440	A	470	CYS	0	-0.055	-0.023	66.689	0.001	0.001	0.000	0.000	0.000	0.000
441	A	471	LEU	0	0.005	0.011	66.387	0.001	0.001	0.000	0.000	0.000	0.000
442	A	472	LEU	0	-0.008	-0.014	67.219	0.001	0.001	0.000	0.000	0.000	0.000
443	A	473	ARG	1	0.908	0.956	70.838	0.014	0.014	0.000	0.000	0.000	0.000
444	A	474	LYS	1	0.838	0.912	70.644	0.020	0.020	0.000	0.000	0.000	0.000
445	A	475	ARG	1	0.865	0.939	72.985	0.015	0.015	0.000	0.000	0.000	0.000
446	A	476	LEU	0	0.017	0.005	74.471	0.001	0.001	0.000	0.000	0.000	0.000
447	A	477	PRO	0	-0.014	0.016	77.176	0.001	0.001	0.000	0.000	0.000	0.000
448	A	478	VAL	0	0.061	0.028	78.949	0.000	0.000	0.000	0.000	0.000	0.000
449	A	479	THR	0	0.005	0.001	77.143	0.001	0.001	0.000	0.000	0.000	0.000
450	A	480	ASN	0	-0.022	-0.034	79.429	0.001	0.001	0.000	0.000	0.000	0.000
451	A	481	GLU	-1	-0.928	-0.950	82.215	-0.011	-0.011	0.000	0.000	0.000	0.000
452	A	482	MET	0	0.002	0.007	82.684	0.000	0.000	0.000	0.000	0.000	0.000
453	A	483	VAL	0	-0.037	-0.024	81.929	0.001	0.001	0.000	0.000	0.000	0.000
454	A	484	HIS	0	-0.039	-0.033	84.871	0.000	0.000	0.000	0.000	0.000	0.000
455	A	485	ASN	0	-0.037	-0.018	87.975	0.000	0.000	0.000	0.000	0.000	0.000
456	A	486	LEU	0	0.024	0.010	84.617	0.000	0.000	0.000	0.000	0.000	0.000
457	A	487	VAL	0	0.015	0.015	88.249	0.000	0.000	0.000	0.000	0.000	0.000
458	A	488	ALA	0	-0.020	-0.024	90.789	0.000	0.000	0.000	0.000	0.000	0.000
459	A	489	ILE	0	-0.026	-0.013	90.351	0.000	0.000	0.000	0.000	0.000	0.000
460	A	490	GLU	-1	-0.820	-0.897	92.516	-0.004	-0.004	0.000	0.000	0.000	0.000
461	A	491	LEU	0	-0.135	-0.075	94.624	0.000	0.000	0.000	0.000	0.000	0.000
462	A	492	ALA	0	-0.015	0.004	97.497	0.000	0.000	0.000	0.000	0.000	0.000
463	A	493	TYR	0	-0.057	-0.037	98.830	0.000	0.000	0.000	0.000	0.000	0.000
464	A	494	ILE	0	0.002	0.011	99.283	0.000	0.000	0.000	0.000	0.000	0.000
465	A	495	ASN	0	0.000	0.009	97.790	0.000	0.000	0.000	0.000	0.000	0.000
466	A	496	THR	0	0.095	0.031	101.087	0.000	0.000	0.000	0.000	0.000	0.000
467	A	497	LYS	1	0.887	0.941	102.349	0.003	0.003	0.000	0.000	0.000	0.000
468	A	498	HIS	0	0.080	0.047	93.925	0.000	0.000	0.000	0.000	0.000	0.000
469	A	499	PRO	0	-0.014	-0.018	95.910	0.000	0.000	0.000	0.000	0.000	0.000
470	A	500	ASP	-1	-0.885	-0.938	93.660	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	501	PHE	0	-0.010	-0.011	97.274	0.000	0.000	0.000	0.000	0.000	0.000
472	A	502	ALA	0	0.005	-0.022	100.335	0.000	0.000	0.000	0.000	0.000	0.000
473	A	503	ASP	-1	-0.934	-0.957	97.407	0.001	0.001	0.000	0.000	0.000	0.000
474	A	504	ALA	0	0.060	0.032	97.341	0.000	0.000	0.000	0.000	0.000	0.000
475	A	505	CYS	0	-0.078	-0.022	99.351	0.000	0.000	0.000	0.000	0.000	0.000
476	A	506	GLY	0	-0.031	0.000	102.084	0.000	0.000	0.000	0.000	0.000	0.000
477	A	507	LEU	0	-0.015	-0.006	103.680	0.000	0.000	0.000	0.000	0.000	0.000
478	A	616	ARG	1	0.948	0.952	114.583	0.000	0.000	0.000	0.000	0.000	0.000
479	A	617	ASP	-1	-0.883	-0.946	114.516	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	618	CYS	0	0.012	-0.015	110.670	0.000	0.000	0.000	0.000	0.000	0.000
481	A	619	GLU	-1	-0.930	-0.938	109.757	0.001	0.001	0.000	0.000	0.000	0.000
482	A	620	VAL	0	-0.008	-0.008	109.084	0.000	0.000	0.000	0.000	0.000	0.000
483	A	621	ILE	0	0.036	0.019	107.462	0.000	0.000	0.000	0.000	0.000	0.000
484	A	622	GLU	-1	-0.797	-0.885	104.590	0.000	0.000	0.000	0.000	0.000	0.000
485	A	623	ARG	1	0.896	0.933	103.908	0.000	0.000	0.000	0.000	0.000	0.000
486	A	624	LEU	0	-0.016	0.006	103.184	0.000	0.000	0.000	0.000	0.000	0.000
487	A	625	ILE	0	0.009	-0.011	100.876	0.000	0.000	0.000	0.000	0.000	0.000
488	A	626	LYS	1	0.802	0.894	99.359	0.000	0.000	0.000	0.000	0.000	0.000
489	A	627	SER	0	0.012	0.016	98.218	0.000	0.000	0.000	0.000	0.000	0.000
490	A	628	TYR	0	0.008	-0.007	97.952	0.000	0.000	0.000	0.000	0.000	0.000
491	A	629	PHE	0	0.002	-0.007	93.124	0.000	0.000	0.000	0.000	0.000	0.000
492	A	630	LEU	0	0.023	0.020	92.723	0.000	0.000	0.000	0.000	0.000	0.000
493	A	631	ILE	0	-0.030	-0.017	92.774	0.000	0.000	0.000	0.000	0.000	0.000
494	A	632	VAL	0	0.032	0.004	92.239	0.000	0.000	0.000	0.000	0.000	0.000
495	A	633	ARG	1	0.846	0.932	88.015	0.001	0.001	0.000	0.000	0.000	0.000
496	A	634	LYS	1	0.887	0.942	88.419	0.001	0.001	0.000	0.000	0.000	0.000
497	A	635	ASN	0	-0.049	-0.018	87.414	0.000	0.000	0.000	0.000	0.000	0.000
498	A	636	ILE	0	0.068	0.038	86.344	0.000	0.000	0.000	0.000	0.000	0.000
499	A	637	GLN	0	-0.016	-0.011	83.961	0.000	0.000	0.000	0.000	0.000	0.000
500	A	638	ASP	-1	-0.831	-0.884	82.224	-0.004	-0.004	0.000	0.000	0.000	0.000
501	A	639	SER	0	-0.040	-0.044	81.969	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	640	VAL	0	0.003	0.002	81.041	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	641	PRO	0	0.003	0.013	77.654	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	642	LYS	1	0.826	0.903	77.597	0.004	0.004	0.000	0.000	0.000	0.000
505	A	643	ALA	0	-0.003	0.000	78.531	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	644	VAL	0	0.024	0.001	75.023	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	645	MET	0	-0.004	-0.006	70.801	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	646	HIS	0	-0.035	0.010	74.126	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	647	PHE	0	0.012	-0.004	75.315	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	648	LEU	0	0.018	0.001	72.484	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	649	VAL	0	0.029	-0.010	69.303	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	650	ASN	0	-0.019	-0.032	69.616	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	651	HIS	0	0.039	0.038	70.067	0.000	0.000	0.000	0.000	0.000	0.000
514	A	652	VAL	0	0.003	0.015	66.619	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	653	LYS	1	0.802	0.906	65.001	0.011	0.011	0.000	0.000	0.000	0.000
516	A	654	ASP	-1	-0.915	-0.947	65.112	-0.017	-0.017	0.000	0.000	0.000	0.000
517	A	655	THR	0	-0.051	-0.051	65.967	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	656	LEU	0	-0.027	-0.021	61.573	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	657	GLN	0	0.038	0.017	58.340	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	658	SER	0	0.007	0.006	61.084	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	659	GLU	-1	-0.820	-0.884	63.548	-0.022	-0.022	0.000	0.000	0.000	0.000
522	A	660	LEU	0	0.012	0.018	58.967	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	661	VAL	0	0.033	0.008	58.303	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	662	GLY	0	-0.016	-0.012	60.683	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	663	GLN	0	-0.106	-0.066	63.539	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	664	LEU	0	0.085	0.031	58.279	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	665	TYR	0	-0.026	0.012	54.299	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	666	LYS	1	0.872	0.933	58.689	0.032	0.032	0.000	0.000	0.000	0.000
529	A	667	SER	0	0.025	0.006	56.463	0.000	0.000	0.000	0.000	0.000	0.000
530	A	668	SER	0	-0.028	-0.029	56.721	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	669	LEU	0	0.026	0.017	57.953	0.000	0.000	0.000	0.000	0.000	0.000
532	A	670	LEU	0	-0.007	0.000	52.081	0.000	0.000	0.000	0.000	0.000	0.000
533	A	671	ASP	-1	-0.905	-0.941	52.006	-0.051	-0.051	0.000	0.000	0.000	0.000
534	A	672	ASP	-1	-0.842	-0.899	52.388	-0.041	-0.041	0.000	0.000	0.000	0.000
535	A	673	LEU	0	0.001	-0.003	53.751	0.000	0.000	0.000	0.000	0.000	0.000
536	A	674	LEU	0	-0.013	-0.013	48.679	0.001	0.001	0.000	0.000	0.000	0.000
537	A	675	THR	0	-0.065	-0.023	48.433	-0.003	-0.003	0.000	0.000	0.000	0.000
538	A	676	GLU	-1	-0.805	-0.861	42.815	-0.065	-0.065	0.000	0.000	0.000	0.000
539	A	677	SER	0	-0.010	-0.034	46.886	0.000	0.000	0.000	0.000	0.000	0.000
540	A	678	GLU	-1	-0.893	-0.962	44.975	-0.058	-0.058	0.000	0.000	0.000	0.000
541	A	679	ASP	-1	-0.803	-0.875	43.514	-0.043	-0.043	0.000	0.000	0.000	0.000
542	A	680	MET	0	-0.063	-0.030	42.286	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	681	ALA	0	0.031	0.029	41.395	-0.003	-0.003	0.000	0.000	0.000	0.000
544	A	682	GLN	0	-0.045	-0.027	38.429	-0.004	-0.004	0.000	0.000	0.000	0.000
545	A	683	ARG	1	0.922	0.965	36.906	0.038	0.038	0.000	0.000	0.000	0.000
546	A	684	ARG	1	0.778	0.851	35.604	0.068	0.068	0.000	0.000	0.000	0.000
547	A	685	LYS	1	0.865	0.925	34.651	0.078	0.078	0.000	0.000	0.000	0.000
548	A	686	GLU	-1	-0.862	-0.927	32.493	-0.079	-0.079	0.000	0.000	0.000	0.000
549	A	687	ALA	0	-0.036	-0.008	30.908	-0.004	-0.004	0.000	0.000	0.000	0.000
550	A	688	ALA	0	0.002	-0.010	29.896	-0.007	-0.007	0.000	0.000	0.000	0.000
551	A	689	ASP	-1	-0.894	-0.947	28.753	-0.159	-0.159	0.000	0.000	0.000	0.000
552	A	690	MET	0	-0.026	-0.005	23.794	-0.017	-0.017	0.000	0.000	0.000	0.000
553	A	691	LEU	0	0.005	0.007	25.107	-0.013	-0.013	0.000	0.000	0.000	0.000
554	A	692	LYS	1	0.949	0.980	23.177	0.241	0.241	0.000	0.000	0.000	0.000
555	A	693	ALA	0	0.006	0.005	22.291	-0.029	-0.029	0.000	0.000	0.000	0.000
556	A	694	LEU	0	-0.004	0.009	20.503	-0.034	-0.034	0.000	0.000	0.000	0.000
557	A	695	GLN	0	-0.041	-0.026	19.680	-0.005	-0.005	0.000	0.000	0.000	0.000
558	A	696	GLY	0	-0.037	-0.025	19.004	-0.028	-0.028	0.000	0.000	0.000	0.000
559	A	697	ALA	0	0.025	0.006	16.376	-0.065	-0.065	0.000	0.000	0.000	0.000
560	A	698	SER	0	0.016	-0.002	14.758	-0.039	-0.039	0.000	0.000	0.000	0.000
561	A	699	GLN	0	-0.037	-0.025	14.161	-0.066	-0.066	0.000	0.000	0.000	0.000
562	A	700	ILE	0	-0.044	-0.004	11.702	-0.090	-0.090	0.000	0.000	0.000	0.000
563	A	701	ILE	0	0.014	-0.005	10.178	-0.166	-0.166	0.000	0.000	0.000	0.000
564	A	702	ALA	0	-0.101	-0.018	9.870	-0.010	-0.010	0.000	0.000	0.000	0.000
565	A	703	GLU	-1	-0.929	-0.964	5.183	-1.583	-1.583	0.000	0.000	0.000	0.000

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