FMO DATABASE

FMODB ID: JQJY9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9868551.387137
FMO2-HF: Nuclear repulsion	9646023.169389
FMO2-HF: Total energy	-222528.217748
FMO2-MP2: Total energy	-223175.328409

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.
-19.427	-22.761	19.718	-6.99	-9.392	0.047

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 : 0.015 / q_NPA : 0.011

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	0.018	-0.007	3.073	0.864	3.047	0.088	-0.833	-1.439	0.000
4	A	4	LEU	0	-0.005	-0.008	2.306	0.869	1.632	2.141	-0.696	-2.207	-0.001
5	A	5	ILE	0	0.021	0.018	4.969	0.520	0.660	-0.001	-0.012	-0.126	0.000
6	A	6	PRO	0	-0.016	-0.007	6.814	0.358	0.358	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.019	0.010	6.883	0.338	0.338	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.035	0.016	8.908	0.289	0.289	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.038	0.028	11.135	0.219	0.219	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.842	0.925	10.422	1.745	1.745	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.004	-0.003	12.743	0.105	0.105	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.006	0.000	15.128	0.010	0.010	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.791	-0.890	16.976	-0.537	-0.537	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.075	-0.039	17.498	0.043	0.043	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.043	0.007	17.869	0.034	0.034	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.002	0.000	21.676	0.037	0.037	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.032	-0.015	23.503	0.019	0.019	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.024	-0.017	25.010	0.017	0.017	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.051	0.025	24.821	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.038	0.014	20.817	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.930	-0.968	21.281	-0.060	-0.060	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.017	-0.003	23.411	0.025	0.025	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.036	-0.017	17.766	0.018	0.018	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.049	-0.028	18.775	0.053	0.053	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.044	0.023	14.926	0.032	0.032	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.030	0.006	11.362	0.032	0.032	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.013	0.005	13.321	-0.143	-0.143	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.006	0.003	14.262	0.074	0.074	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.017	0.011	17.191	-0.059	-0.059	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.002	0.000	20.968	0.034	0.034	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.039	0.030	23.405	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.031	-0.006	26.788	0.009	0.009	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.013	0.002	29.816	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.015	-0.009	32.716	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.004	0.000	34.203	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.001	-0.002	30.532	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.019	0.020	31.183	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.788	0.887	26.730	0.040	0.040	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.078	0.031	26.690	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.028	0.012	27.110	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.014	-0.010	22.523	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.008	0.000	22.115	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.830	-0.900	22.995	-0.130	-0.130	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.009	-0.037	23.787	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.072	-0.034	17.965	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.012	0.006	19.421	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.009	0.016	21.524	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.855	0.908	23.964	0.259	0.259	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.815	-0.891	26.746	-0.119	-0.119	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.023	0.014	24.493	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.031	0.017	26.994	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.011	0.004	30.112	0.009	0.009	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.813	0.872	31.430	0.111	0.111	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.002	-0.004	35.262	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.007	-0.007	38.339	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.016	0.014	40.452	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.050	-0.009	36.387	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.019	0.007	36.275	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.007	0.011	30.938	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.827	0.915	33.335	0.095	0.095	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.827	0.902	28.466	0.165	0.165	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.016	0.010	24.950	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.008	0.001	23.537	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.027	-0.012	18.816	0.013	0.013	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.027	0.022	19.934	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.036	-0.039	15.918	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.022	0.013	15.939	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.023	-0.019	12.814	-0.119	-0.119	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.016	0.003	12.214	0.086	0.086	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.023	-0.015	13.753	-0.157	-0.157	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.044	-0.006	14.173	0.021	0.021	0.000	0.000	0.000	0.000
72	A	85	VAL	0	-0.064	-0.035	23.520	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	86	GLU	-1	-0.925	-0.965	26.846	-0.252	-0.252	0.000	0.000	0.000	0.000
74	A	87	ALA	0	0.004	0.002	26.847	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	88	GLU	-1	-0.904	-0.962	23.097	-0.420	-0.420	0.000	0.000	0.000	0.000
76	A	89	GLU	-1	-0.850	-0.879	22.432	-0.348	-0.348	0.000	0.000	0.000	0.000
77	A	90	TRP	0	-0.018	-0.003	19.706	0.021	0.021	0.000	0.000	0.000	0.000
78	A	91	GLY	0	0.033	0.013	22.405	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	92	LYS	1	0.930	0.974	19.000	0.629	0.629	0.000	0.000	0.000	0.000
80	A	93	PHE	0	0.016	0.017	22.617	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	94	LEU	0	-0.041	-0.009	21.077	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	95	HIS	0	0.027	0.014	23.932	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	96	THR	0	-0.036	-0.003	27.747	0.000	0.000	0.000	0.000	0.000	0.000
84	A	97	LYS	1	0.981	0.983	25.273	0.257	0.257	0.000	0.000	0.000	0.000
85	A	98	ASN	0	-0.073	-0.050	24.593	0.028	0.028	0.000	0.000	0.000	0.000
86	A	99	LYS	1	0.860	0.940	25.617	0.241	0.241	0.000	0.000	0.000	0.000
87	A	100	LEU	0	-0.006	-0.001	23.523	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	101	TYR	0	-0.027	-0.031	26.390	0.036	0.036	0.000	0.000	0.000	0.000
89	A	102	THR	0	0.068	0.013	27.055	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	103	ASP	-1	-0.800	-0.888	28.925	-0.186	-0.186	0.000	0.000	0.000	0.000
91	A	104	PHE	0	-0.046	-0.050	24.403	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	105	ASP	-1	-0.848	-0.907	30.043	-0.137	-0.137	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.834	-0.907	31.747	-0.227	-0.227	0.000	0.000	0.000	0.000
94	A	107	ILE	0	-0.048	-0.019	25.873	0.000	0.000	0.000	0.000	0.000	0.000
95	A	108	ARG	1	0.756	0.845	29.835	0.139	0.139	0.000	0.000	0.000	0.000
96	A	109	GLN	0	-0.002	0.003	31.848	0.013	0.013	0.000	0.000	0.000	0.000
97	A	110	GLU	-1	-0.735	-0.835	30.677	-0.174	-0.174	0.000	0.000	0.000	0.000
98	A	111	ILE	0	-0.012	-0.006	27.717	0.003	0.003	0.000	0.000	0.000	0.000
99	A	112	GLU	-1	-0.835	-0.882	31.108	-0.109	-0.109	0.000	0.000	0.000	0.000
100	A	113	ASN	0	-0.018	-0.026	34.535	0.017	0.017	0.000	0.000	0.000	0.000
101	A	114	GLU	-1	-0.823	-0.903	29.762	-0.171	-0.171	0.000	0.000	0.000	0.000
102	A	115	THR	0	-0.077	-0.038	32.574	0.007	0.007	0.000	0.000	0.000	0.000
103	A	116	GLU	-1	-0.899	-0.960	34.166	-0.082	-0.082	0.000	0.000	0.000	0.000
104	A	117	ARG	1	0.822	0.879	33.051	0.170	0.170	0.000	0.000	0.000	0.000
105	A	118	ILE	0	-0.013	0.007	33.387	0.003	0.003	0.000	0.000	0.000	0.000
106	A	119	SER	0	0.009	-0.003	36.689	0.010	0.010	0.000	0.000	0.000	0.000
107	A	120	GLY	0	-0.017	-0.019	39.190	0.000	0.000	0.000	0.000	0.000	0.000
108	A	121	ASN	0	-0.023	-0.009	41.776	0.003	0.003	0.000	0.000	0.000	0.000
109	A	122	ASN	0	-0.006	-0.012	42.806	0.003	0.003	0.000	0.000	0.000	0.000
110	A	123	LYS	1	0.872	0.955	36.323	0.084	0.084	0.000	0.000	0.000	0.000
111	A	124	GLY	0	0.003	0.017	39.200	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	125	VAL	0	-0.009	-0.011	33.046	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	126	SER	0	0.020	0.004	32.646	0.004	0.004	0.000	0.000	0.000	0.000
114	A	127	PRO	0	0.011	-0.023	29.236	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	128	GLU	-1	-0.879	-0.912	27.675	-0.161	-0.161	0.000	0.000	0.000	0.000
116	A	129	PRO	0	0.023	0.016	23.647	0.002	0.002	0.000	0.000	0.000	0.000
117	A	130	ILE	0	0.004	0.024	25.798	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	131	HIS	0	-0.014	-0.011	19.082	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	132	LEU	0	-0.011	-0.008	21.684	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	133	LYS	1	0.781	0.887	15.729	0.609	0.609	0.000	0.000	0.000	0.000
121	A	134	ILE	0	0.010	-0.010	18.929	0.024	0.024	0.000	0.000	0.000	0.000
122	A	135	PHE	0	-0.004	-0.005	15.760	-0.073	-0.073	0.000	0.000	0.000	0.000
123	A	136	SER	0	0.040	-0.017	18.147	0.063	0.063	0.000	0.000	0.000	0.000
124	A	137	PRO	0	0.015	0.022	17.781	-0.080	-0.080	0.000	0.000	0.000	0.000
125	A	138	ASN	0	-0.063	-0.050	18.222	0.017	0.017	0.000	0.000	0.000	0.000
126	A	139	VAL	0	-0.025	0.007	16.190	0.053	0.053	0.000	0.000	0.000	0.000
127	A	140	VAL	0	-0.032	-0.020	12.186	-0.073	-0.073	0.000	0.000	0.000	0.000
128	A	141	ASN	0	0.022	0.008	9.050	0.107	0.107	0.000	0.000	0.000	0.000
129	A	142	LEU	0	-0.026	-0.017	10.961	0.098	0.098	0.000	0.000	0.000	0.000
130	A	143	THR	0	-0.022	-0.027	13.342	-0.059	-0.059	0.000	0.000	0.000	0.000
131	A	144	LEU	0	-0.052	-0.025	15.188	0.094	0.094	0.000	0.000	0.000	0.000
132	A	145	VAL	0	0.036	0.022	18.419	-0.031	-0.031	0.000	0.000	0.000	0.000
133	A	146	ASP	-1	-0.844	-0.916	20.892	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	147	LEU	0	0.012	0.014	24.196	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	148	PRO	0	0.028	0.011	27.009	0.008	0.008	0.000	0.000	0.000	0.000
136	A	149	GLY	0	0.016	0.014	30.764	0.010	0.010	0.000	0.000	0.000	0.000
137	A	150	MET	0	-0.023	-0.004	31.501	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	151	THR	0	-0.063	-0.068	34.908	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	152	LYS	1	0.809	0.901	36.999	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	161	ASP	-1	-0.855	-0.937	42.637	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	162	ILE	0	0.052	0.020	38.964	0.000	0.000	0.000	0.000	0.000	0.000
142	A	163	GLU	-1	-0.739	-0.841	37.184	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	164	LEU	0	-0.020	-0.015	36.807	0.004	0.004	0.000	0.000	0.000	0.000
144	A	165	GLN	0	-0.007	-0.013	36.564	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	166	ILE	0	0.005	0.007	32.529	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	167	ARG	1	0.825	0.902	32.249	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	168	GLU	-1	-0.812	-0.859	32.204	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	169	LEU	0	0.037	0.019	28.491	0.002	0.002	0.000	0.000	0.000	0.000
149	A	170	ILE	0	-0.011	-0.017	27.545	0.001	0.001	0.000	0.000	0.000	0.000
150	A	171	LEU	0	-0.005	0.001	27.323	0.008	0.008	0.000	0.000	0.000	0.000
151	A	172	ARG	1	0.808	0.892	26.719	0.042	0.042	0.000	0.000	0.000	0.000
152	A	173	PHE	0	-0.003	-0.011	22.450	0.003	0.003	0.000	0.000	0.000	0.000
153	A	174	ILE	0	-0.025	-0.013	22.841	0.011	0.011	0.000	0.000	0.000	0.000
154	A	175	SER	0	0.003	-0.013	24.154	0.030	0.030	0.000	0.000	0.000	0.000
155	A	176	ASN	0	-0.059	-0.020	18.115	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	177	PRO	0	0.057	0.041	19.950	0.018	0.018	0.000	0.000	0.000	0.000
157	A	178	ASN	0	-0.028	-0.010	14.613	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	179	SER	0	-0.036	-0.017	16.035	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	180	ILE	0	0.002	0.006	14.416	0.024	0.024	0.000	0.000	0.000	0.000
160	A	181	ILE	0	0.011	0.003	18.310	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	182	LEU	0	-0.012	-0.012	19.447	0.026	0.026	0.000	0.000	0.000	0.000
162	A	183	ALA	0	0.032	0.010	22.081	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	184	VAL	0	-0.006	-0.006	24.962	0.008	0.008	0.000	0.000	0.000	0.000
164	A	185	THR	0	-0.036	-0.032	27.167	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	186	ALA	0	0.011	0.021	30.391	0.005	0.005	0.000	0.000	0.000	0.000
166	A	187	ALA	0	0.034	-0.002	32.459	0.004	0.004	0.000	0.000	0.000	0.000
167	A	188	ASN	0	-0.033	-0.004	33.885	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	189	THR	0	-0.057	-0.021	35.359	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	190	ASP	-1	-0.788	-0.909	35.859	0.073	0.073	0.000	0.000	0.000	0.000
170	A	191	MET	0	-0.020	-0.008	30.647	0.000	0.000	0.000	0.000	0.000	0.000
171	A	192	ALA	0	0.020	0.023	33.776	0.004	0.004	0.000	0.000	0.000	0.000
172	A	193	THR	0	-0.031	-0.028	35.669	0.000	0.000	0.000	0.000	0.000	0.000
173	A	194	SER	0	0.008	0.008	32.191	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	195	GLU	-1	-0.749	-0.862	34.117	0.030	0.030	0.000	0.000	0.000	0.000
175	A	196	ALA	0	-0.015	-0.001	29.415	0.001	0.001	0.000	0.000	0.000	0.000
176	A	197	LEU	0	0.020	0.005	29.308	0.010	0.010	0.000	0.000	0.000	0.000
177	A	198	LYS	1	0.824	0.910	30.756	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	199	ILE	0	0.027	0.015	29.365	0.005	0.005	0.000	0.000	0.000	0.000
179	A	200	SER	0	0.022	0.019	26.469	0.009	0.009	0.000	0.000	0.000	0.000
180	A	201	ARG	1	0.768	0.880	28.169	-0.132	-0.132	0.000	0.000	0.000	0.000
181	A	202	GLU	-1	-0.830	-0.906	30.527	0.055	0.055	0.000	0.000	0.000	0.000
182	A	203	VAL	0	0.000	-0.003	26.573	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	204	ASP	-1	-0.785	-0.882	24.045	0.258	0.258	0.000	0.000	0.000	0.000
184	A	205	PRO	0	0.006	0.012	26.890	0.000	0.000	0.000	0.000	0.000	0.000
185	A	206	ASP	-1	-0.881	-0.936	27.110	0.243	0.243	0.000	0.000	0.000	0.000
186	A	207	GLY	0	0.067	0.056	25.527	0.008	0.008	0.000	0.000	0.000	0.000
187	A	208	ARG	1	0.803	0.858	21.471	-0.250	-0.250	0.000	0.000	0.000	0.000
188	A	209	ARG	1	0.792	0.888	19.257	-0.118	-0.118	0.000	0.000	0.000	0.000
189	A	210	THR	0	0.022	-0.005	20.417	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	211	LEU	0	-0.042	-0.008	17.720	0.026	0.026	0.000	0.000	0.000	0.000
191	A	212	ALA	0	0.021	0.012	21.488	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	213	VAL	0	-0.018	-0.023	22.321	0.009	0.009	0.000	0.000	0.000	0.000
193	A	214	ILE	0	0.033	0.011	24.986	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	215	THR	0	-0.008	-0.015	27.742	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	216	LYS	1	0.873	0.940	29.466	0.008	0.008	0.000	0.000	0.000	0.000
196	A	217	LEU	0	0.019	0.013	28.162	0.005	0.005	0.000	0.000	0.000	0.000
197	A	218	ASP	-1	-0.870	-0.956	32.470	0.007	0.007	0.000	0.000	0.000	0.000
198	A	219	LEU	0	-0.078	-0.028	35.490	0.000	0.000	0.000	0.000	0.000	0.000
199	A	220	MET	0	-0.027	0.005	31.741	0.004	0.004	0.000	0.000	0.000	0.000
200	A	221	ASP	-1	-0.889	-0.948	36.887	0.040	0.040	0.000	0.000	0.000	0.000
201	A	222	ALA	0	-0.004	-0.005	38.786	0.005	0.005	0.000	0.000	0.000	0.000
202	A	223	GLY	0	-0.020	0.002	40.699	0.004	0.004	0.000	0.000	0.000	0.000
203	A	224	THR	0	-0.052	-0.040	36.999	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	225	ASP	-1	-0.822	-0.928	34.377	0.103	0.103	0.000	0.000	0.000	0.000
205	A	226	ALA	0	0.001	-0.001	32.516	0.009	0.009	0.000	0.000	0.000	0.000
206	A	227	MET	0	-0.015	-0.010	31.899	0.009	0.009	0.000	0.000	0.000	0.000
207	A	228	ASP	-1	-0.790	-0.893	32.949	0.114	0.114	0.000	0.000	0.000	0.000
208	A	229	VAL	0	-0.023	-0.011	28.729	0.014	0.014	0.000	0.000	0.000	0.000
209	A	230	LEU	0	-0.008	0.010	27.412	0.016	0.016	0.000	0.000	0.000	0.000
210	A	231	MET	0	-0.022	-0.004	27.632	0.015	0.015	0.000	0.000	0.000	0.000
211	A	232	GLY	0	-0.010	0.004	28.467	0.012	0.012	0.000	0.000	0.000	0.000
212	A	233	ARG	1	0.804	0.875	29.335	-0.123	-0.123	0.000	0.000	0.000	0.000
213	A	234	VAL	0	0.022	0.022	30.864	0.013	0.013	0.000	0.000	0.000	0.000
214	A	235	ILE	0	0.036	0.019	26.608	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	236	PRO	0	0.005	0.016	28.608	0.005	0.005	0.000	0.000	0.000	0.000
216	A	237	VAL	0	-0.006	-0.005	24.391	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	238	LYS	1	0.926	0.962	21.861	-0.378	-0.378	0.000	0.000	0.000	0.000
218	A	239	LEU	0	-0.021	0.005	17.339	0.046	0.046	0.000	0.000	0.000	0.000
219	A	240	GLY	0	-0.021	-0.004	19.132	0.028	0.028	0.000	0.000	0.000	0.000
220	A	241	ILE	0	-0.020	-0.003	21.759	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	242	ILE	0	-0.018	-0.011	19.253	0.015	0.015	0.000	0.000	0.000	0.000
222	A	243	GLY	0	0.049	0.034	23.148	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	244	VAL	0	-0.031	-0.019	23.830	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	245	VAL	0	-0.054	-0.028	26.860	0.004	0.004	0.000	0.000	0.000	0.000
225	A	246	ASN	0	0.023	-0.001	26.753	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	247	ARG	1	0.774	0.868	30.047	0.108	0.108	0.000	0.000	0.000	0.000
227	A	248	SER	0	0.037	0.027	32.702	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	249	GLN	0	0.026	0.004	35.393	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	250	LEU	0	-0.016	-0.016	38.343	0.004	0.004	0.000	0.000	0.000	0.000
230	A	251	ASP	-1	-0.741	-0.867	35.265	-0.057	-0.057	0.000	0.000	0.000	0.000
231	A	252	ILE	0	-0.031	-0.005	35.309	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	253	ASN	0	0.013	0.016	37.877	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	254	ASN	0	-0.041	-0.038	38.569	0.000	0.000	0.000	0.000	0.000	0.000
234	A	255	LYS	1	0.832	0.902	38.278	0.073	0.073	0.000	0.000	0.000	0.000
235	A	256	LYS	1	0.835	0.935	33.235	0.042	0.042	0.000	0.000	0.000	0.000
236	A	257	SER	0	0.080	0.036	30.390	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	258	VAL	0	0.025	0.021	25.857	0.015	0.015	0.000	0.000	0.000	0.000
238	A	259	THR	0	0.059	0.013	25.597	0.012	0.012	0.000	0.000	0.000	0.000
239	A	260	ASP	-1	-0.871	-0.912	27.526	-0.069	-0.069	0.000	0.000	0.000	0.000
240	A	261	SER	0	0.020	0.004	29.039	0.013	0.013	0.000	0.000	0.000	0.000
241	A	262	ILE	0	0.017	0.014	23.473	0.014	0.014	0.000	0.000	0.000	0.000
242	A	263	ARG	1	0.838	0.910	26.938	0.088	0.088	0.000	0.000	0.000	0.000
243	A	264	ASP	-1	-0.877	-0.935	29.075	-0.023	-0.023	0.000	0.000	0.000	0.000
244	A	265	GLU	-1	-0.723	-0.840	25.431	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	266	TYR	0	-0.023	-0.023	25.883	0.015	0.015	0.000	0.000	0.000	0.000
246	A	267	ALA	0	0.006	0.008	28.191	0.011	0.011	0.000	0.000	0.000	0.000
247	A	268	PHE	0	-0.039	-0.030	31.635	0.008	0.008	0.000	0.000	0.000	0.000
248	A	269	LEU	0	0.037	0.003	26.372	0.008	0.008	0.000	0.000	0.000	0.000
249	A	270	GLN	0	-0.029	-0.017	29.281	0.013	0.013	0.000	0.000	0.000	0.000
250	A	271	LYS	1	0.877	0.967	31.598	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	272	LYS	1	0.895	0.958	33.951	-0.036	-0.036	0.000	0.000	0.000	0.000
252	A	273	TYR	0	0.040	0.011	31.065	0.001	0.001	0.000	0.000	0.000	0.000
253	A	274	PRO	0	0.069	0.052	30.441	0.008	0.008	0.000	0.000	0.000	0.000
254	A	275	SER	0	-0.032	-0.027	29.513	0.004	0.004	0.000	0.000	0.000	0.000
255	A	276	LEU	0	-0.015	-0.014	27.363	0.019	0.019	0.000	0.000	0.000	0.000
256	A	277	ALA	0	0.021	0.035	26.092	0.006	0.006	0.000	0.000	0.000	0.000
257	A	278	ASN	0	-0.028	-0.021	22.667	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	279	ARG	1	0.825	0.908	21.447	-0.157	-0.157	0.000	0.000	0.000	0.000
259	A	280	ASN	0	-0.029	-0.035	22.745	0.003	0.003	0.000	0.000	0.000	0.000
260	A	281	GLY	0	0.041	0.030	23.083	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	282	THR	0	-0.011	-0.029	21.078	0.014	0.014	0.000	0.000	0.000	0.000
262	A	283	LYN	0	0.042	0.051	18.867	0.001	0.001	0.000	0.000	0.000	0.000
263	A	284	TYR	0	-0.023	-0.006	17.122	0.017	0.017	0.000	0.000	0.000	0.000
264	A	285	LEU	0	0.025	0.013	17.063	0.043	0.043	0.000	0.000	0.000	0.000
265	A	286	ALA	0	0.043	0.018	16.055	0.028	0.028	0.000	0.000	0.000	0.000
266	A	287	ARG	1	0.922	0.934	12.713	-0.093	-0.093	0.000	0.000	0.000	0.000
267	A	288	THR	0	-0.042	-0.019	12.196	0.123	0.123	0.000	0.000	0.000	0.000
268	A	289	LEU	0	0.028	0.017	12.995	0.113	0.113	0.000	0.000	0.000	0.000
269	A	290	ASN	0	0.037	0.021	7.699	-0.155	-0.155	0.000	0.000	0.000	0.000
270	A	291	ARG	1	0.893	0.943	8.320	-0.497	-0.497	0.000	0.000	0.000	0.000
271	A	292	LEU	0	-0.021	-0.009	9.031	0.390	0.390	0.000	0.000	0.000	0.000
272	A	293	LEU	0	0.033	0.018	9.982	0.180	0.180	0.000	0.000	0.000	0.000
273	A	294	MET	0	-0.009	0.002	3.321	0.573	1.193	0.712	-0.316	-1.016	-0.001
274	A	295	HIS	0	0.007	-0.009	5.589	1.558	1.558	0.000	0.000	0.000	0.000
275	A	296	HIS	0	0.001	-0.003	8.052	0.042	0.042	0.000	0.000	0.000	0.000
276	A	297	ILE	0	0.005	0.012	6.647	-0.100	-0.100	0.000	0.000	0.000	0.000
277	A	298	ARG	1	0.845	0.897	1.882	-25.036	-32.076	16.778	-5.133	-4.604	0.049
278	A	299	ASP	-1	-0.896	-0.948	6.454	1.785	1.785	0.000	0.000	0.000	0.000
279	A	300	CYS	0	-0.093	-0.035	10.009	-0.279	-0.279	0.000	0.000	0.000	0.000
280	A	301	LEU	0	0.039	0.023	6.542	-0.194	-0.194	0.000	0.000	0.000	0.000
281	A	302	PRO	0	0.011	0.000	9.638	-0.186	-0.186	0.000	0.000	0.000	0.000
282	A	303	GLU	-1	-0.821	-0.882	12.244	0.230	0.230	0.000	0.000	0.000	0.000
283	A	304	LEU	0	0.012	0.012	11.613	-0.074	-0.074	0.000	0.000	0.000	0.000
284	A	305	LYS	1	0.890	0.941	12.362	0.099	0.099	0.000	0.000	0.000	0.000
285	A	306	THR	0	-0.029	-0.024	14.405	-0.037	-0.037	0.000	0.000	0.000	0.000
286	A	307	ARG	1	0.843	0.912	17.195	-0.169	-0.169	0.000	0.000	0.000	0.000
287	A	308	ILE	0	0.034	0.013	14.949	-0.019	-0.019	0.000	0.000	0.000	0.000
288	A	309	ASN	0	0.000	-0.001	17.679	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	310	VAL	0	-0.003	0.005	20.361	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	311	LEU	0	0.033	0.018	21.557	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	312	ALA	0	-0.008	-0.001	22.203	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	313	ALA	0	0.007	0.001	24.156	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	314	GLN	0	0.001	0.009	26.428	0.001	0.001	0.000	0.000	0.000	0.000
294	A	315	TYR	0	0.036	0.007	26.831	0.003	0.003	0.000	0.000	0.000	0.000
295	A	316	GLN	0	-0.014	0.015	28.099	0.003	0.003	0.000	0.000	0.000	0.000
296	A	317	SER	0	-0.027	-0.018	29.881	0.005	0.005	0.000	0.000	0.000	0.000
297	A	318	LEU	0	-0.007	-0.001	32.013	0.003	0.003	0.000	0.000	0.000	0.000
298	A	319	LEU	0	0.010	0.004	31.862	0.001	0.001	0.000	0.000	0.000	0.000
299	A	320	ASN	0	-0.063	-0.060	32.927	0.005	0.005	0.000	0.000	0.000	0.000
300	A	321	SER	0	0.007	0.009	35.952	0.005	0.005	0.000	0.000	0.000	0.000
301	A	322	TYR	0	-0.013	-0.015	35.361	0.005	0.005	0.000	0.000	0.000	0.000
302	A	323	GLY	0	-0.016	0.006	38.270	0.001	0.001	0.000	0.000	0.000	0.000
303	A	324	GLU	-1	-0.868	-0.954	39.872	-0.067	-0.067	0.000	0.000	0.000	0.000
304	A	325	PRO	0	-0.050	-0.006	38.749	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	326	VAL	0	0.015	0.010	40.281	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	327	ASP	-1	-0.879	-0.928	41.333	-0.086	-0.086	0.000	0.000	0.000	0.000
307	A	328	ASP	-1	-0.775	-0.868	43.285	-0.068	-0.068	0.000	0.000	0.000	0.000
308	A	329	LYS	1	0.862	0.930	44.824	0.087	0.087	0.000	0.000	0.000	0.000
309	A	330	SER	0	-0.003	-0.029	49.284	0.004	0.004	0.000	0.000	0.000	0.000
310	A	331	ALA	0	-0.010	-0.016	48.280	0.004	0.004	0.000	0.000	0.000	0.000
311	A	332	THR	0	-0.019	-0.020	47.436	0.003	0.003	0.000	0.000	0.000	0.000
312	A	333	LEU	0	0.007	0.002	49.297	0.003	0.003	0.000	0.000	0.000	0.000
313	A	334	LEU	0	-0.010	0.003	52.925	0.003	0.003	0.000	0.000	0.000	0.000
314	A	335	GLN	0	-0.007	0.008	46.156	0.004	0.004	0.000	0.000	0.000	0.000
315	A	336	LEU	0	0.023	0.013	49.840	0.003	0.003	0.000	0.000	0.000	0.000
316	A	337	ILE	0	0.005	-0.006	52.101	0.003	0.003	0.000	0.000	0.000	0.000
317	A	338	THR	0	0.003	-0.011	54.796	0.003	0.003	0.000	0.000	0.000	0.000
318	A	339	LYS	1	0.775	0.905	50.307	0.029	0.029	0.000	0.000	0.000	0.000
319	A	340	PHE	0	0.043	0.021	54.131	0.003	0.003	0.000	0.000	0.000	0.000
320	A	341	ALA	0	0.021	0.006	56.317	0.002	0.002	0.000	0.000	0.000	0.000
321	A	342	THR	0	-0.005	-0.015	56.065	0.002	0.002	0.000	0.000	0.000	0.000
322	A	343	GLU	-1	-0.800	-0.887	52.988	-0.024	-0.024	0.000	0.000	0.000	0.000
323	A	344	TYR	0	0.025	0.013	57.195	0.003	0.003	0.000	0.000	0.000	0.000
324	A	345	CYS	0	-0.043	-0.023	60.818	0.002	0.002	0.000	0.000	0.000	0.000
325	A	346	ASN	0	0.027	0.005	57.174	0.001	0.001	0.000	0.000	0.000	0.000
326	A	347	THR	0	-0.019	-0.016	59.191	0.002	0.002	0.000	0.000	0.000	0.000
327	A	348	ILE	0	-0.028	-0.022	61.345	0.002	0.002	0.000	0.000	0.000	0.000
328	A	349	GLU	-1	-0.889	-0.926	64.239	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	350	GLY	0	-0.051	-0.013	60.556	0.001	0.001	0.000	0.000	0.000	0.000
330	A	360	LEU	0	-0.009	-0.014	55.909	0.001	0.001	0.000	0.000	0.000	0.000
331	A	361	CYS	0	-0.015	0.011	59.901	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	362	GLY	0	0.085	0.033	62.671	0.001	0.001	0.000	0.000	0.000	0.000
333	A	363	GLY	0	0.020	0.014	64.626	0.001	0.001	0.000	0.000	0.000	0.000
334	A	364	ALA	0	0.019	0.000	65.883	0.000	0.000	0.000	0.000	0.000	0.000
335	A	365	ARG	1	0.920	0.982	66.777	0.003	0.003	0.000	0.000	0.000	0.000
336	A	366	ILE	0	0.064	0.021	68.032	0.000	0.000	0.000	0.000	0.000	0.000
337	A	367	CYS	0	-0.038	-0.019	70.239	0.000	0.000	0.000	0.000	0.000	0.000
338	A	368	TYR	0	-0.012	-0.006	71.191	0.001	0.001	0.000	0.000	0.000	0.000
339	A	369	ILE	0	-0.004	-0.002	71.411	0.000	0.000	0.000	0.000	0.000	0.000
340	A	370	PHE	0	0.026	0.007	74.072	0.000	0.000	0.000	0.000	0.000	0.000
341	A	371	HIS	0	0.027	-0.001	75.864	0.001	0.001	0.000	0.000	0.000	0.000
342	A	372	GLU	-1	-0.832	-0.891	74.871	0.003	0.003	0.000	0.000	0.000	0.000
343	A	373	THR	0	-0.095	-0.037	75.798	0.000	0.000	0.000	0.000	0.000	0.000
344	A	374	PHE	0	0.033	0.016	78.203	0.000	0.000	0.000	0.000	0.000	0.000
345	A	375	GLY	0	0.042	0.033	80.143	0.000	0.000	0.000	0.000	0.000	0.000
346	A	376	ARG	1	0.851	0.904	76.111	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	377	THR	0	-0.037	-0.016	81.967	0.000	0.000	0.000	0.000	0.000	0.000
348	A	378	LEU	0	-0.009	-0.001	84.257	0.000	0.000	0.000	0.000	0.000	0.000
349	A	379	GLU	-1	-0.869	-0.938	84.715	0.001	0.001	0.000	0.000	0.000	0.000
350	A	380	SER	0	-0.046	-0.036	85.767	0.001	0.001	0.000	0.000	0.000	0.000
351	A	381	VAL	0	-0.081	-0.021	88.389	0.000	0.000	0.000	0.000	0.000	0.000
352	A	382	ASP	-1	-0.754	-0.866	90.687	0.000	0.000	0.000	0.000	0.000	0.000
353	A	383	PRO	0	-0.002	0.003	94.180	0.000	0.000	0.000	0.000	0.000	0.000
354	A	384	LEU	0	-0.016	-0.028	97.236	0.000	0.000	0.000	0.000	0.000	0.000
355	A	385	GLY	0	0.027	0.035	96.723	0.000	0.000	0.000	0.000	0.000	0.000
356	A	386	GLY	0	-0.050	-0.023	97.781	0.000	0.000	0.000	0.000	0.000	0.000
357	A	387	LEU	0	-0.092	-0.035	100.199	0.000	0.000	0.000	0.000	0.000	0.000
358	A	388	ASN	0	0.019	-0.005	102.936	0.000	0.000	0.000	0.000	0.000	0.000
359	A	389	THR	0	0.086	0.018	105.646	0.000	0.000	0.000	0.000	0.000	0.000
360	A	390	ILE	0	0.019	0.010	108.955	0.000	0.000	0.000	0.000	0.000	0.000
361	A	391	ASP	-1	-0.827	-0.894	105.481	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	392	ILE	0	0.010	0.006	106.058	0.000	0.000	0.000	0.000	0.000	0.000
363	A	393	LEU	0	0.024	-0.007	109.526	0.000	0.000	0.000	0.000	0.000	0.000
364	A	394	THR	0	-0.068	-0.031	111.198	0.000	0.000	0.000	0.000	0.000	0.000
365	A	395	ALA	0	0.016	0.006	109.331	0.000	0.000	0.000	0.000	0.000	0.000
366	A	396	ILE	0	0.025	0.020	111.478	0.000	0.000	0.000	0.000	0.000	0.000
367	A	397	ARG	1	0.872	0.948	114.403	0.002	0.002	0.000	0.000	0.000	0.000
368	A	398	ASN	0	-0.009	-0.016	113.587	0.000	0.000	0.000	0.000	0.000	0.000
369	A	399	ALA	0	0.014	0.018	113.380	0.000	0.000	0.000	0.000	0.000	0.000
370	A	400	THR	0	-0.022	-0.031	115.172	0.000	0.000	0.000	0.000	0.000	0.000
371	A	401	ALA	0	-0.011	-0.005	118.897	0.000	0.000	0.000	0.000	0.000	0.000
372	A	402	ALA	0	0.010	0.004	116.879	0.000	0.000	0.000	0.000	0.000	0.000
373	A	403	ALA	0	-0.014	0.009	114.179	0.000	0.000	0.000	0.000	0.000	0.000
374	A	404	ALA	0	-0.014	-0.016	115.968	0.000	0.000	0.000	0.000	0.000	0.000
375	A	405	ALA	0	-0.031	-0.016	118.764	0.000	0.000	0.000	0.000	0.000	0.000
376	A	406	LEU	0	-0.023	0.002	117.055	0.000	0.000	0.000	0.000	0.000	0.000
377	A	407	PHE	0	-0.012	-0.007	117.721	0.000	0.000	0.000	0.000	0.000	0.000
378	A	408	VAL	0	0.029	0.017	113.912	0.000	0.000	0.000	0.000	0.000	0.000
379	A	409	PRO	0	0.013	-0.009	112.246	0.000	0.000	0.000	0.000	0.000	0.000
380	A	410	GLU	-1	-0.906	-0.951	109.581	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	411	VAL	0	0.068	0.037	108.849	0.000	0.000	0.000	0.000	0.000	0.000
382	A	412	SER	0	-0.014	-0.016	109.388	0.000	0.000	0.000	0.000	0.000	0.000
383	A	413	PHE	0	-0.016	-0.014	103.028	0.000	0.000	0.000	0.000	0.000	0.000
384	A	414	GLU	-1	-0.829	-0.905	104.881	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	415	LEU	0	-0.034	-0.008	104.255	0.000	0.000	0.000	0.000	0.000	0.000
386	A	416	LEU	0	-0.042	-0.020	104.436	0.000	0.000	0.000	0.000	0.000	0.000
387	A	417	VAL	0	0.017	0.009	99.691	0.000	0.000	0.000	0.000	0.000	0.000
388	A	418	LYS	1	0.832	0.914	99.775	0.005	0.005	0.000	0.000	0.000	0.000
389	A	419	ARG	1	0.858	0.937	99.762	0.003	0.003	0.000	0.000	0.000	0.000
390	A	420	GLN	0	-0.002	0.001	97.392	0.000	0.000	0.000	0.000	0.000	0.000
391	A	421	ILE	0	0.041	0.009	94.234	0.000	0.000	0.000	0.000	0.000	0.000
392	A	422	LYS	1	0.966	0.984	93.717	0.005	0.005	0.000	0.000	0.000	0.000
393	A	423	ARG	1	0.804	0.889	92.677	0.002	0.002	0.000	0.000	0.000	0.000
394	A	424	LEU	0	0.010	0.015	89.642	0.000	0.000	0.000	0.000	0.000	0.000
395	A	425	GLU	-1	-0.868	-0.906	88.116	-0.007	-0.007	0.000	0.000	0.000	0.000
396	A	426	GLU	-1	-0.875	-0.936	86.216	-0.007	-0.007	0.000	0.000	0.000	0.000
397	A	427	PRO	0	-0.024	-0.020	84.381	0.000	0.000	0.000	0.000	0.000	0.000
398	A	428	SER	0	-0.016	-0.022	82.947	0.000	0.000	0.000	0.000	0.000	0.000
399	A	429	LEU	0	0.024	0.008	82.339	0.000	0.000	0.000	0.000	0.000	0.000
400	A	430	ARG	1	0.802	0.866	75.446	0.006	0.006	0.000	0.000	0.000	0.000
401	A	431	CYS	0	-0.054	-0.015	78.770	0.000	0.000	0.000	0.000	0.000	0.000
402	A	432	VAL	0	0.007	0.001	77.348	0.000	0.000	0.000	0.000	0.000	0.000
403	A	433	GLU	-1	-0.895	-0.924	76.108	-0.009	-0.009	0.000	0.000	0.000	0.000
404	A	434	LEU	0	-0.009	-0.005	74.633	0.000	0.000	0.000	0.000	0.000	0.000
405	A	435	VAL	0	0.009	0.007	72.271	0.000	0.000	0.000	0.000	0.000	0.000
406	A	436	HIS	0	0.003	-0.004	71.339	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	437	GLU	-1	-0.912	-0.937	70.500	-0.007	-0.007	0.000	0.000	0.000	0.000
408	A	438	GLU	-1	-0.774	-0.889	66.518	-0.007	-0.007	0.000	0.000	0.000	0.000
409	A	439	MET	0	-0.029	-0.009	66.778	0.000	0.000	0.000	0.000	0.000	0.000
410	A	440	GLN	0	0.062	0.020	65.980	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	441	ARG	1	0.768	0.880	62.450	0.006	0.006	0.000	0.000	0.000	0.000
412	A	442	ILE	0	-0.022	-0.015	61.908	0.000	0.000	0.000	0.000	0.000	0.000
413	A	443	ILE	0	-0.009	0.010	60.891	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	444	GLN	0	0.035	0.010	58.456	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	445	HIS	0	-0.014	-0.013	57.595	0.002	0.002	0.000	0.000	0.000	0.000
416	A	446	CYS	0	-0.065	-0.019	56.077	0.001	0.001	0.000	0.000	0.000	0.000
417	A	447	SER	0	0.037	0.007	54.603	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	448	ASN	0	-0.070	-0.023	53.588	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	449	TYR	0	-0.041	-0.027	50.134	0.002	0.002	0.000	0.000	0.000	0.000
420	A	450	SER	0	-0.034	0.000	50.591	0.000	0.000	0.000	0.000	0.000	0.000
421	A	451	THR	0	-0.008	-0.030	47.447	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	452	GLN	0	-0.004	-0.007	43.235	0.004	0.004	0.000	0.000	0.000	0.000
423	A	453	GLU	-1	-0.809	-0.890	42.047	-0.044	-0.044	0.000	0.000	0.000	0.000
424	A	454	LEU	0	0.004	0.011	45.376	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	455	LEU	0	-0.049	-0.014	47.268	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	456	ARG	1	0.784	0.871	42.024	0.047	0.047	0.000	0.000	0.000	0.000
427	A	457	PHE	0	0.029	0.011	46.224	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	458	PRO	0	0.035	0.013	49.777	0.002	0.002	0.000	0.000	0.000	0.000
429	A	459	LYS	1	0.823	0.904	53.013	0.051	0.051	0.000	0.000	0.000	0.000
430	A	460	LEU	0	0.018	0.006	52.456	0.002	0.002	0.000	0.000	0.000	0.000
431	A	461	HIS	0	-0.005	-0.009	53.748	0.003	0.003	0.000	0.000	0.000	0.000
432	A	462	ASP	-1	-0.855	-0.917	55.668	-0.028	-0.028	0.000	0.000	0.000	0.000
433	A	463	ALA	0	0.029	0.021	58.517	0.002	0.002	0.000	0.000	0.000	0.000
434	A	464	ILE	0	-0.009	-0.004	56.123	0.001	0.001	0.000	0.000	0.000	0.000
435	A	465	VAL	0	-0.010	-0.001	59.026	0.002	0.002	0.000	0.000	0.000	0.000
436	A	466	GLU	-1	-0.952	-0.955	61.612	-0.026	-0.026	0.000	0.000	0.000	0.000
437	A	467	VAL	0	0.010	0.003	63.229	0.001	0.001	0.000	0.000	0.000	0.000
438	A	468	VAL	0	0.007	-0.005	62.347	0.001	0.001	0.000	0.000	0.000	0.000
439	A	469	THR	0	-0.022	-0.031	65.095	0.002	0.002	0.000	0.000	0.000	0.000
440	A	470	CYS	0	-0.050	-0.030	67.358	0.002	0.002	0.000	0.000	0.000	0.000
441	A	471	LEU	0	-0.020	-0.010	66.580	0.001	0.001	0.000	0.000	0.000	0.000
442	A	472	LEU	0	0.000	0.007	67.476	0.001	0.001	0.000	0.000	0.000	0.000
443	A	473	ARG	1	0.901	0.949	71.122	0.015	0.015	0.000	0.000	0.000	0.000
444	A	474	LYS	1	0.824	0.898	70.880	0.023	0.023	0.000	0.000	0.000	0.000
445	A	475	ARG	1	0.844	0.921	73.459	0.017	0.017	0.000	0.000	0.000	0.000
446	A	476	LEU	0	0.012	0.012	75.223	0.001	0.001	0.000	0.000	0.000	0.000
447	A	477	PRO	0	0.005	0.018	77.449	0.001	0.001	0.000	0.000	0.000	0.000
448	A	478	VAL	0	0.062	0.032	79.585	0.001	0.001	0.000	0.000	0.000	0.000
449	A	479	THR	0	-0.002	-0.015	77.447	0.001	0.001	0.000	0.000	0.000	0.000
450	A	480	ASN	0	-0.029	-0.023	79.851	0.001	0.001	0.000	0.000	0.000	0.000
451	A	481	GLU	-1	-0.905	-0.947	82.760	-0.012	-0.012	0.000	0.000	0.000	0.000
452	A	482	MET	0	-0.002	0.019	83.067	0.000	0.000	0.000	0.000	0.000	0.000
453	A	483	VAL	0	-0.012	-0.009	82.301	0.001	0.001	0.000	0.000	0.000	0.000
454	A	484	HIS	0	-0.049	-0.035	85.350	0.000	0.000	0.000	0.000	0.000	0.000
455	A	485	ASN	0	-0.046	-0.042	88.314	0.000	0.000	0.000	0.000	0.000	0.000
456	A	486	LEU	0	-0.024	-0.015	85.023	0.000	0.000	0.000	0.000	0.000	0.000
457	A	487	VAL	0	0.015	0.013	88.861	0.001	0.001	0.000	0.000	0.000	0.000
458	A	488	ALA	0	0.002	-0.009	91.408	0.000	0.000	0.000	0.000	0.000	0.000
459	A	489	ILE	0	-0.014	-0.006	90.996	0.000	0.000	0.000	0.000	0.000	0.000
460	A	490	GLU	-1	-0.842	-0.913	92.970	-0.005	-0.005	0.000	0.000	0.000	0.000
461	A	491	LEU	0	-0.068	-0.045	95.098	0.000	0.000	0.000	0.000	0.000	0.000
462	A	492	ALA	0	-0.022	0.014	97.874	0.000	0.000	0.000	0.000	0.000	0.000
463	A	493	TYR	0	-0.018	-0.029	99.165	0.000	0.000	0.000	0.000	0.000	0.000
464	A	494	ILE	0	-0.004	0.009	99.802	0.000	0.000	0.000	0.000	0.000	0.000
465	A	495	ASN	0	0.021	0.021	98.358	0.001	0.001	0.000	0.000	0.000	0.000
466	A	496	THR	0	0.061	0.026	101.275	0.000	0.000	0.000	0.000	0.000	0.000
467	A	497	LYS	1	0.898	0.942	102.463	0.003	0.003	0.000	0.000	0.000	0.000
468	A	498	HIS	0	0.037	0.027	93.808	0.000	0.000	0.000	0.000	0.000	0.000
469	A	499	PRO	0	-0.007	-0.004	96.039	0.000	0.000	0.000	0.000	0.000	0.000
470	A	500	ASP	-1	-0.810	-0.907	93.813	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	501	PHE	0	-0.009	-0.001	97.281	0.000	0.000	0.000	0.000	0.000	0.000
472	A	502	ALA	0	0.000	-0.003	100.306	0.000	0.000	0.000	0.000	0.000	0.000
473	A	503	ASP	-1	-0.943	-0.962	97.220	0.001	0.001	0.000	0.000	0.000	0.000
474	A	504	ALA	0	0.043	0.016	97.402	0.000	0.000	0.000	0.000	0.000	0.000
475	A	505	CYS	0	-0.076	-0.034	99.334	0.000	0.000	0.000	0.000	0.000	0.000
476	A	506	GLY	0	-0.018	0.014	102.160	0.000	0.000	0.000	0.000	0.000	0.000
477	A	507	LEU	0	-0.024	-0.011	103.507	0.000	0.000	0.000	0.000	0.000	0.000
478	A	616	ARG	1	0.913	0.936	114.424	0.000	0.000	0.000	0.000	0.000	0.000
479	A	617	ASP	-1	-0.855	-0.927	113.947	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	618	CYS	0	0.019	-0.002	110.639	0.000	0.000	0.000	0.000	0.000	0.000
481	A	619	GLU	-1	-0.887	-0.934	109.721	0.001	0.001	0.000	0.000	0.000	0.000
482	A	620	VAL	0	-0.031	-0.013	108.824	0.000	0.000	0.000	0.000	0.000	0.000
483	A	621	ILE	0	0.024	0.017	107.813	0.000	0.000	0.000	0.000	0.000	0.000
484	A	622	GLU	-1	-0.795	-0.900	104.587	0.000	0.000	0.000	0.000	0.000	0.000
485	A	623	ARG	1	0.846	0.927	104.039	0.000	0.000	0.000	0.000	0.000	0.000
486	A	624	LEU	0	0.014	0.008	103.341	0.000	0.000	0.000	0.000	0.000	0.000
487	A	625	ILE	0	-0.004	-0.011	101.150	0.000	0.000	0.000	0.000	0.000	0.000
488	A	626	LYS	1	0.799	0.880	99.479	0.000	0.000	0.000	0.000	0.000	0.000
489	A	627	SER	0	0.002	0.018	98.352	0.000	0.000	0.000	0.000	0.000	0.000
490	A	628	TYR	0	0.009	-0.018	97.999	0.000	0.000	0.000	0.000	0.000	0.000
491	A	629	PHE	0	-0.010	-0.007	93.300	0.000	0.000	0.000	0.000	0.000	0.000
492	A	630	LEU	0	0.025	0.024	92.463	0.000	0.000	0.000	0.000	0.000	0.000
493	A	631	ILE	0	-0.028	-0.019	92.928	0.000	0.000	0.000	0.000	0.000	0.000
494	A	632	VAL	0	0.035	0.014	92.788	0.000	0.000	0.000	0.000	0.000	0.000
495	A	633	ARG	1	0.799	0.903	88.016	0.000	0.000	0.000	0.000	0.000	0.000
496	A	634	LYS	1	0.875	0.930	88.734	0.001	0.001	0.000	0.000	0.000	0.000
497	A	635	ASN	0	-0.037	-0.020	87.836	0.000	0.000	0.000	0.000	0.000	0.000
498	A	636	ILE	0	0.014	0.008	86.883	0.000	0.000	0.000	0.000	0.000	0.000
499	A	637	GLN	0	-0.013	-0.016	84.499	0.000	0.000	0.000	0.000	0.000	0.000
500	A	638	ASP	-1	-0.810	-0.880	82.128	-0.004	-0.004	0.000	0.000	0.000	0.000
501	A	639	SER	0	-0.040	-0.038	82.255	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	640	VAL	0	0.004	0.010	81.299	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	641	PRO	0	0.000	-0.004	78.046	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	642	LYS	1	0.818	0.894	77.855	0.005	0.005	0.000	0.000	0.000	0.000
505	A	643	ALA	0	0.003	0.014	78.891	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	644	VAL	0	0.043	0.021	75.403	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	645	MET	0	0.007	0.001	71.027	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	646	HIS	0	-0.027	0.006	74.398	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	647	PHE	0	-0.004	-0.011	75.752	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	648	LEU	0	0.022	0.012	72.783	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	649	VAL	0	0.017	-0.011	69.753	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	650	ASN	0	-0.022	-0.032	69.899	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	651	HIS	0	0.064	0.040	70.451	0.000	0.000	0.000	0.000	0.000	0.000
514	A	652	VAL	0	-0.017	-0.007	67.414	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	653	LYS	1	0.804	0.904	65.535	0.013	0.013	0.000	0.000	0.000	0.000
516	A	654	ASP	-1	-0.887	-0.942	65.700	-0.019	-0.019	0.000	0.000	0.000	0.000
517	A	655	THR	0	-0.060	-0.046	66.860	-0.002	-0.002	0.000	0.000	0.000	0.000
518	A	656	LEU	0	-0.013	0.008	62.080	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	657	GLN	0	0.013	-0.012	59.025	-0.003	-0.003	0.000	0.000	0.000	0.000
520	A	658	SER	0	-0.032	0.001	61.956	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	659	GLU	-1	-0.773	-0.886	64.462	-0.025	-0.025	0.000	0.000	0.000	0.000
522	A	660	LEU	0	0.004	0.025	59.582	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	661	VAL	0	0.032	0.017	59.048	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	662	GLY	0	0.005	0.002	61.207	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	663	GLN	0	-0.086	-0.061	64.219	0.000	0.000	0.000	0.000	0.000	0.000
526	A	664	LEU	0	0.076	0.039	58.724	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	665	TYR	0	-0.061	-0.014	54.386	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	666	LYS	1	0.839	0.911	58.999	0.037	0.037	0.000	0.000	0.000	0.000
529	A	667	SER	0	0.050	0.013	56.857	0.000	0.000	0.000	0.000	0.000	0.000
530	A	668	SER	0	-0.038	-0.030	57.262	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	669	LEU	0	0.021	0.021	58.189	0.001	0.001	0.000	0.000	0.000	0.000
532	A	670	LEU	0	-0.008	-0.006	52.517	0.000	0.000	0.000	0.000	0.000	0.000
533	A	671	ASP	-1	-0.892	-0.931	52.027	-0.059	-0.059	0.000	0.000	0.000	0.000
534	A	672	ASP	-1	-0.852	-0.909	52.428	-0.047	-0.047	0.000	0.000	0.000	0.000
535	A	673	LEU	0	0.024	0.009	53.918	0.001	0.001	0.000	0.000	0.000	0.000
536	A	674	LEU	0	-0.019	-0.013	49.090	0.001	0.001	0.000	0.000	0.000	0.000
537	A	675	THR	0	-0.050	-0.026	48.682	-0.004	-0.004	0.000	0.000	0.000	0.000
538	A	676	GLU	-1	-0.795	-0.878	42.726	-0.076	-0.076	0.000	0.000	0.000	0.000
539	A	677	SER	0	0.003	-0.014	46.975	0.000	0.000	0.000	0.000	0.000	0.000
540	A	678	GLU	-1	-0.893	-0.961	45.112	-0.064	-0.064	0.000	0.000	0.000	0.000
541	A	679	ASP	-1	-0.781	-0.872	43.393	-0.049	-0.049	0.000	0.000	0.000	0.000
542	A	680	MET	0	-0.067	-0.030	42.054	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	681	ALA	0	0.010	0.021	41.125	-0.003	-0.003	0.000	0.000	0.000	0.000
544	A	682	GLN	0	-0.070	-0.034	38.310	-0.004	-0.004	0.000	0.000	0.000	0.000
545	A	683	ARG	1	0.906	0.956	36.683	0.043	0.043	0.000	0.000	0.000	0.000
546	A	684	ARG	1	0.777	0.865	35.638	0.077	0.077	0.000	0.000	0.000	0.000
547	A	685	LYS	1	0.822	0.905	34.808	0.085	0.085	0.000	0.000	0.000	0.000
548	A	686	GLU	-1	-0.833	-0.909	32.534	-0.089	-0.089	0.000	0.000	0.000	0.000
549	A	687	ALA	0	-0.020	-0.012	30.864	-0.007	-0.007	0.000	0.000	0.000	0.000
550	A	688	ALA	0	0.022	0.011	29.973	-0.007	-0.007	0.000	0.000	0.000	0.000
551	A	689	ASP	-1	-0.891	-0.952	28.766	-0.182	-0.182	0.000	0.000	0.000	0.000
552	A	690	MET	0	-0.021	0.000	23.867	-0.018	-0.018	0.000	0.000	0.000	0.000
553	A	691	LEU	0	0.003	0.007	25.065	-0.016	-0.016	0.000	0.000	0.000	0.000
554	A	692	LYS	1	0.906	0.960	23.648	0.272	0.272	0.000	0.000	0.000	0.000
555	A	693	ALA	0	-0.020	-0.002	22.307	-0.036	-0.036	0.000	0.000	0.000	0.000
556	A	694	LEU	0	-0.010	-0.004	20.838	-0.040	-0.040	0.000	0.000	0.000	0.000
557	A	695	GLN	0	-0.009	-0.021	20.164	-0.005	-0.005	0.000	0.000	0.000	0.000
558	A	696	GLY	0	-0.023	-0.005	19.685	-0.024	-0.024	0.000	0.000	0.000	0.000
559	A	697	ALA	0	0.035	0.008	16.428	-0.074	-0.074	0.000	0.000	0.000	0.000
560	A	698	SER	0	0.002	-0.009	15.248	-0.027	-0.027	0.000	0.000	0.000	0.000
561	A	699	GLN	0	-0.046	-0.014	15.307	-0.037	-0.037	0.000	0.000	0.000	0.000
562	A	700	ILE	0	-0.010	-0.001	11.997	-0.107	-0.107	0.000	0.000	0.000	0.000
563	A	701	ILE	0	-0.052	-0.020	10.269	-0.194	-0.194	0.000	0.000	0.000	0.000
564	A	702	ALA	0	-0.007	-0.007	11.845	0.150	0.150	0.000	0.000	0.000	0.000
565	A	703	GLU	-1	-0.937	-0.943	6.638	-2.168	-2.168	0.000	0.000	0.000	0.000

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