FMO DATABASE

FMODB ID: 8937Y

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	OptH
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	-9848501.954697
FMO2-HF: Nuclear repulsion	9625981.587092
FMO2-HF: Total energy	-222520.367605
FMO2-MP2: Total energy	-223168.043597

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.
-18.466	-21.333	16.381	-5.085	-8.43	0.026

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 : -0.002 / q_NPA : -0.024

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	0.042	0.010	2.491	-1.073	1.121	1.112	-1.057	-2.249	0.001
4	A	4	LEU	0	0.008	-0.006	2.715	-0.965	0.625	0.677	-0.467	-1.800	-0.003
5	A	5	ILE	0	0.022	0.017	4.402	0.174	0.350	0.000	-0.026	-0.150	0.000
6	A	6	PRO	0	-0.023	-0.011	6.251	0.138	0.138	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.030	0.020	6.162	0.159	0.159	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.035	0.019	8.753	0.110	0.110	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.060	0.040	10.873	0.090	0.090	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.930	0.972	10.075	0.761	0.761	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.003	-0.006	10.926	0.045	0.045	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.004	-0.017	14.326	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.891	-0.951	16.843	-0.220	-0.220	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.111	-0.053	16.643	0.017	0.017	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.046	-0.029	17.123	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.072	0.037	21.290	0.025	0.025	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.052	-0.012	23.377	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.029	0.020	24.132	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.035	0.008	24.980	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.037	-0.005	21.022	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.983	-0.976	21.757	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.000	0.002	23.694	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.044	-0.024	17.457	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.031	-0.019	19.154	0.024	0.024	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.021	0.010	14.242	0.019	0.019	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.014	-0.001	11.501	0.024	0.024	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.013	0.017	13.339	-0.055	-0.055	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.008	0.004	14.408	0.035	0.035	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.021	0.023	17.562	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.031	0.021	21.276	0.020	0.020	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.025	0.035	23.567	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.023	-0.012	27.026	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.008	0.023	29.721	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.050	0.017	32.508	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.034	-0.002	34.397	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.077	-0.065	30.055	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.040	0.032	30.874	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.835	0.944	26.774	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.090	0.039	26.582	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.059	-0.071	27.330	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.005	0.001	22.853	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.004	-0.004	22.076	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.786	-0.921	22.923	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.041	-0.038	24.291	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.068	-0.014	17.869	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.041	-0.006	19.904	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.025	0.014	21.391	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.845	0.889	23.992	0.072	0.072	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.906	-0.952	26.790	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.029	0.015	24.192	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.014	0.000	26.916	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.004	0.028	29.660	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.880	0.928	32.070	0.016	0.016	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.031	0.004	35.508	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.081	-0.060	38.893	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.059	0.044	40.118	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.026	0.005	36.368	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.008	-0.008	36.140	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.039	0.029	30.869	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.901	0.950	33.348	0.022	0.022	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.878	0.923	28.255	0.053	0.053	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.005	0.014	25.031	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.023	0.012	23.335	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.040	-0.017	18.639	0.013	0.013	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.009	0.006	20.134	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.029	-0.030	15.601	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.002	-0.006	15.645	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.010	-0.012	12.869	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.027	-0.013	12.127	0.040	0.040	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.005	-0.001	13.861	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.012	0.006	14.566	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	85	VAL	0	-0.039	-0.015	24.120	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	86	GLU	-1	-0.948	-0.980	27.326	-0.090	-0.090	0.000	0.000	0.000	0.000
74	A	87	ALA	0	-0.013	-0.008	27.130	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	88	GLU	-1	-0.904	-0.959	23.296	-0.150	-0.150	0.000	0.000	0.000	0.000
76	A	89	GLU	-1	-0.925	-0.947	22.532	-0.108	-0.108	0.000	0.000	0.000	0.000
77	A	90	TRP	0	-0.015	-0.017	20.098	0.005	0.005	0.000	0.000	0.000	0.000
78	A	91	GLY	0	0.056	0.036	22.310	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	92	LYS	1	0.942	1.004	19.138	0.242	0.242	0.000	0.000	0.000	0.000
80	A	93	PHE	0	0.017	0.016	22.549	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	94	LEU	0	-0.059	-0.022	21.116	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	95	HIS	0	0.033	0.004	23.728	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	96	THR	0	-0.018	0.004	27.424	0.002	0.002	0.000	0.000	0.000	0.000
84	A	97	LYS	1	0.973	0.977	25.099	0.120	0.120	0.000	0.000	0.000	0.000
85	A	98	ASN	0	-0.107	-0.064	24.225	0.009	0.009	0.000	0.000	0.000	0.000
86	A	99	LYS	1	1.012	1.032	25.221	0.094	0.094	0.000	0.000	0.000	0.000
87	A	100	LEU	0	-0.033	-0.025	23.530	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	101	TYR	0	-0.029	-0.027	26.460	0.008	0.008	0.000	0.000	0.000	0.000
89	A	102	THR	0	0.072	0.011	26.844	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	103	ASP	-1	-0.855	-0.915	29.137	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	104	PHE	0	-0.016	-0.044	24.316	0.000	0.000	0.000	0.000	0.000	0.000
92	A	105	ASP	-1	-0.877	-0.926	30.067	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.909	-0.963	31.789	-0.077	-0.077	0.000	0.000	0.000	0.000
94	A	107	ILE	0	-0.053	-0.021	25.859	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	108	ARG	1	0.910	0.952	29.658	0.039	0.039	0.000	0.000	0.000	0.000
96	A	109	GLN	0	-0.015	-0.005	31.463	0.005	0.005	0.000	0.000	0.000	0.000
97	A	110	GLU	-1	-0.852	-0.914	30.038	-0.067	-0.067	0.000	0.000	0.000	0.000
98	A	111	ILE	0	-0.031	-0.011	27.354	0.001	0.001	0.000	0.000	0.000	0.000
99	A	112	GLU	-1	-0.931	-0.969	30.804	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	113	ASN	0	0.053	0.022	34.405	0.006	0.006	0.000	0.000	0.000	0.000
101	A	114	GLU	-1	-0.929	-0.970	29.486	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	115	THR	0	-0.055	-0.038	32.290	0.004	0.004	0.000	0.000	0.000	0.000
103	A	116	GLU	-1	-0.991	-1.006	33.905	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	117	ARG	1	0.994	1.024	34.482	0.057	0.057	0.000	0.000	0.000	0.000
105	A	118	ILE	0	-0.033	-0.002	33.541	0.001	0.001	0.000	0.000	0.000	0.000
106	A	119	SER	0	-0.016	-0.004	36.732	0.004	0.004	0.000	0.000	0.000	0.000
107	A	120	GLY	0	-0.021	-0.035	39.249	0.001	0.001	0.000	0.000	0.000	0.000
108	A	121	ASN	0	-0.005	0.018	41.890	0.001	0.001	0.000	0.000	0.000	0.000
109	A	122	ASN	0	-0.021	-0.021	42.737	0.001	0.001	0.000	0.000	0.000	0.000
110	A	123	LYS	1	0.904	0.960	36.093	0.026	0.026	0.000	0.000	0.000	0.000
111	A	124	GLY	0	-0.005	0.009	39.123	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	125	VAL	0	-0.015	-0.016	33.251	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	126	SER	0	-0.009	-0.011	32.370	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	127	PRO	0	0.041	-0.011	29.538	0.002	0.002	0.000	0.000	0.000	0.000
115	A	128	GLU	-1	-0.932	-0.941	27.571	-0.060	-0.060	0.000	0.000	0.000	0.000
116	A	129	PRO	0	-0.020	0.006	23.395	0.003	0.003	0.000	0.000	0.000	0.000
117	A	130	ILE	0	0.039	0.047	25.364	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	131	HIS	0	-0.041	-0.043	20.300	0.001	0.001	0.000	0.000	0.000	0.000
119	A	132	LEU	0	0.018	0.022	21.898	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	133	LYS	1	0.913	0.975	15.342	0.306	0.306	0.000	0.000	0.000	0.000
121	A	134	ILE	0	0.003	-0.010	19.056	0.008	0.008	0.000	0.000	0.000	0.000
122	A	135	PHE	0	-0.038	-0.028	16.037	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	136	SER	0	0.058	0.009	18.114	0.025	0.025	0.000	0.000	0.000	0.000
124	A	137	PRO	0	-0.029	0.006	17.450	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	138	ASN	0	0.011	-0.006	17.711	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	139	VAL	0	-0.015	0.021	15.861	0.026	0.026	0.000	0.000	0.000	0.000
127	A	140	VAL	0	-0.024	-0.013	11.893	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	141	ASN	0	0.004	-0.014	9.236	0.051	0.051	0.000	0.000	0.000	0.000
129	A	142	LEU	0	-0.022	-0.009	10.655	0.073	0.073	0.000	0.000	0.000	0.000
130	A	143	THR	0	-0.008	-0.016	12.908	-0.050	-0.050	0.000	0.000	0.000	0.000
131	A	144	LEU	0	-0.048	-0.016	15.066	0.061	0.061	0.000	0.000	0.000	0.000
132	A	145	VAL	0	0.023	0.015	18.280	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	146	ASP	-1	-0.863	-0.947	20.970	0.033	0.033	0.000	0.000	0.000	0.000
134	A	147	LEU	0	-0.016	-0.011	24.357	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	148	PRO	0	0.032	0.010	27.318	0.004	0.004	0.000	0.000	0.000	0.000
136	A	149	GLY	0	-0.001	0.008	31.093	0.006	0.006	0.000	0.000	0.000	0.000
137	A	150	MET	0	-0.014	-0.004	31.960	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	151	THR	0	-0.034	-0.054	35.359	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	152	LYS	1	0.957	1.030	37.643	-0.047	-0.047	0.000	0.000	0.000	0.000
140	A	161	ASP	-1	-0.900	-0.958	42.564	0.009	0.009	0.000	0.000	0.000	0.000
141	A	162	ILE	0	-0.002	-0.008	39.216	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	163	GLU	-1	-0.858	-0.946	38.027	0.027	0.027	0.000	0.000	0.000	0.000
143	A	164	LEU	0	0.007	0.005	36.923	0.003	0.003	0.000	0.000	0.000	0.000
144	A	165	GLN	0	0.040	0.027	36.719	0.000	0.000	0.000	0.000	0.000	0.000
145	A	166	ILE	0	0.026	0.024	32.589	0.000	0.000	0.000	0.000	0.000	0.000
146	A	167	ARG	1	0.911	0.955	32.474	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	168	GLU	-1	-0.913	-0.966	32.402	0.021	0.021	0.000	0.000	0.000	0.000
148	A	169	LEU	0	0.015	0.000	29.376	0.002	0.002	0.000	0.000	0.000	0.000
149	A	170	ILE	0	-0.039	-0.031	27.721	0.003	0.003	0.000	0.000	0.000	0.000
150	A	171	LEU	0	-0.020	-0.009	27.412	0.008	0.008	0.000	0.000	0.000	0.000
151	A	172	ARG	1	0.918	0.983	27.224	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	173	PHE	0	-0.013	-0.002	22.634	0.001	0.001	0.000	0.000	0.000	0.000
153	A	174	ILE	0	-0.001	-0.015	23.271	0.013	0.013	0.000	0.000	0.000	0.000
154	A	175	SER	0	0.004	-0.010	24.498	0.018	0.018	0.000	0.000	0.000	0.000
155	A	176	ASN	0	-0.049	-0.015	18.404	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	177	PRO	0	0.056	0.050	20.198	0.020	0.020	0.000	0.000	0.000	0.000
157	A	178	ASN	0	-0.032	-0.010	15.232	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	179	SER	0	-0.064	-0.041	16.150	0.029	0.029	0.000	0.000	0.000	0.000
159	A	180	ILE	0	0.012	0.019	14.037	0.002	0.002	0.000	0.000	0.000	0.000
160	A	181	ILE	0	0.010	0.003	18.392	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	182	LEU	0	-0.010	-0.001	19.510	0.017	0.017	0.000	0.000	0.000	0.000
162	A	183	ALA	0	0.031	0.013	22.005	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	184	VAL	0	0.021	0.010	24.773	0.006	0.006	0.000	0.000	0.000	0.000
164	A	185	THR	0	-0.060	-0.029	27.100	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	186	ALA	0	0.010	0.016	30.118	0.002	0.002	0.000	0.000	0.000	0.000
166	A	187	ALA	0	0.041	-0.005	32.509	0.002	0.002	0.000	0.000	0.000	0.000
167	A	188	ASN	0	-0.032	-0.010	33.879	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	189	THR	0	-0.049	-0.006	35.723	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	190	ASP	-1	-0.836	-0.925	36.517	0.070	0.070	0.000	0.000	0.000	0.000
170	A	191	MET	0	-0.002	-0.019	30.792	0.002	0.002	0.000	0.000	0.000	0.000
171	A	192	ALA	0	0.065	0.050	33.664	0.004	0.004	0.000	0.000	0.000	0.000
172	A	193	THR	0	-0.067	-0.033	35.484	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	194	SER	0	-0.021	-0.005	31.710	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	195	GLU	-1	-0.783	-0.924	34.165	0.046	0.046	0.000	0.000	0.000	0.000
175	A	196	ALA	0	-0.007	-0.001	29.323	0.001	0.001	0.000	0.000	0.000	0.000
176	A	197	LEU	0	0.017	-0.007	29.458	0.007	0.007	0.000	0.000	0.000	0.000
177	A	198	LYS	1	0.886	0.943	30.723	-0.054	-0.054	0.000	0.000	0.000	0.000
178	A	199	ILE	0	0.019	0.016	29.590	0.002	0.002	0.000	0.000	0.000	0.000
179	A	200	SER	0	0.002	0.007	26.422	0.007	0.007	0.000	0.000	0.000	0.000
180	A	201	ARG	1	0.891	0.960	28.070	-0.105	-0.105	0.000	0.000	0.000	0.000
181	A	202	GLU	-1	-0.896	-0.952	30.510	0.060	0.060	0.000	0.000	0.000	0.000
182	A	203	VAL	0	-0.018	0.006	26.381	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	204	ASP	-1	-0.877	-0.957	24.349	0.198	0.198	0.000	0.000	0.000	0.000
184	A	205	PRO	0	-0.018	0.017	27.074	0.001	0.001	0.000	0.000	0.000	0.000
185	A	206	ASP	-1	-0.913	-0.964	27.078	0.165	0.165	0.000	0.000	0.000	0.000
186	A	207	GLY	0	0.059	0.047	25.887	0.002	0.002	0.000	0.000	0.000	0.000
187	A	208	ARG	1	0.884	0.936	21.487	-0.182	-0.182	0.000	0.000	0.000	0.000
188	A	209	ARG	1	0.839	0.927	19.428	-0.128	-0.128	0.000	0.000	0.000	0.000
189	A	210	THR	0	0.052	0.013	20.683	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	211	LEU	0	-0.054	-0.023	17.448	0.012	0.012	0.000	0.000	0.000	0.000
191	A	212	ALA	0	0.012	0.016	21.405	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	213	VAL	0	0.000	-0.016	22.264	0.009	0.009	0.000	0.000	0.000	0.000
193	A	214	ILE	0	0.015	0.009	24.865	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	215	THR	0	0.004	-0.001	27.398	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	216	LYS	1	0.917	0.945	29.407	-0.034	-0.034	0.000	0.000	0.000	0.000
196	A	217	LEU	0	0.051	0.035	28.072	0.000	0.000	0.000	0.000	0.000	0.000
197	A	218	ASP	-1	-0.930	-0.971	32.426	0.037	0.037	0.000	0.000	0.000	0.000
198	A	219	LEU	0	-0.087	-0.036	35.359	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	220	MET	0	-0.037	-0.003	31.862	0.002	0.002	0.000	0.000	0.000	0.000
200	A	221	ASP	-1	-0.927	-0.970	36.724	0.046	0.046	0.000	0.000	0.000	0.000
201	A	222	ALA	0	-0.035	-0.037	39.027	0.003	0.003	0.000	0.000	0.000	0.000
202	A	223	GLY	0	-0.014	0.017	40.288	0.003	0.003	0.000	0.000	0.000	0.000
203	A	224	THR	0	0.007	0.003	36.972	0.000	0.000	0.000	0.000	0.000	0.000
204	A	225	ASP	-1	-0.867	-0.938	34.952	0.092	0.092	0.000	0.000	0.000	0.000
205	A	226	ALA	0	0.012	-0.001	32.526	0.007	0.007	0.000	0.000	0.000	0.000
206	A	227	MET	0	-0.006	-0.013	31.894	0.008	0.008	0.000	0.000	0.000	0.000
207	A	228	ASP	-1	-0.815	-0.924	32.528	0.090	0.090	0.000	0.000	0.000	0.000
208	A	229	VAL	0	0.010	0.012	28.420	0.008	0.008	0.000	0.000	0.000	0.000
209	A	230	LEU	0	-0.001	0.001	26.568	0.013	0.013	0.000	0.000	0.000	0.000
210	A	231	MET	0	0.000	0.011	27.481	0.011	0.011	0.000	0.000	0.000	0.000
211	A	232	GLY	0	-0.052	-0.040	28.707	0.005	0.005	0.000	0.000	0.000	0.000
212	A	233	ARG	1	0.859	0.922	29.468	-0.100	-0.100	0.000	0.000	0.000	0.000
213	A	234	VAL	0	-0.006	0.015	30.961	0.009	0.009	0.000	0.000	0.000	0.000
214	A	235	ILE	0	0.011	0.000	27.050	0.002	0.002	0.000	0.000	0.000	0.000
215	A	236	PRO	0	-0.020	0.008	28.234	0.000	0.000	0.000	0.000	0.000	0.000
216	A	237	VAL	0	0.022	-0.010	23.981	0.001	0.001	0.000	0.000	0.000	0.000
217	A	238	LYS	1	0.946	0.961	21.362	-0.305	-0.305	0.000	0.000	0.000	0.000
218	A	239	LEU	0	-0.082	-0.035	17.531	0.029	0.029	0.000	0.000	0.000	0.000
219	A	240	GLY	0	0.000	0.006	19.681	0.012	0.012	0.000	0.000	0.000	0.000
220	A	241	ILE	0	-0.004	0.004	22.285	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	242	ILE	0	-0.032	-0.015	19.247	0.009	0.009	0.000	0.000	0.000	0.000
222	A	243	GLY	0	0.040	0.014	22.997	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	244	VAL	0	-0.015	-0.012	23.510	0.001	0.001	0.000	0.000	0.000	0.000
224	A	245	VAL	0	-0.049	-0.034	26.471	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	246	ASN	0	0.021	0.007	26.908	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	247	ARG	1	0.815	0.899	29.601	0.012	0.012	0.000	0.000	0.000	0.000
227	A	248	SER	0	0.040	0.029	32.391	0.001	0.001	0.000	0.000	0.000	0.000
228	A	249	GLN	0	0.029	-0.001	35.390	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	250	LEU	0	-0.019	-0.019	38.229	0.001	0.001	0.000	0.000	0.000	0.000
230	A	251	ASP	-1	-0.816	-0.898	35.805	0.006	0.006	0.000	0.000	0.000	0.000
231	A	252	ILE	0	-0.033	-0.010	35.425	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	253	ASN	0	0.008	0.028	38.005	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	254	ASN	0	-0.017	-0.022	38.804	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	255	LYS	1	0.872	0.891	38.080	0.012	0.012	0.000	0.000	0.000	0.000
235	A	256	LYS	1	0.938	1.009	32.760	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	257	SER	0	0.078	0.034	30.751	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	258	VAL	0	0.058	0.034	25.990	0.006	0.006	0.000	0.000	0.000	0.000
238	A	259	THR	0	0.049	0.017	26.225	0.006	0.006	0.000	0.000	0.000	0.000
239	A	260	ASP	-1	-0.885	-0.944	27.618	0.000	0.000	0.000	0.000	0.000	0.000
240	A	261	SER	0	0.009	-0.001	29.362	0.006	0.006	0.000	0.000	0.000	0.000
241	A	262	ILE	0	0.016	0.021	23.366	0.007	0.007	0.000	0.000	0.000	0.000
242	A	263	ARG	1	0.868	0.942	26.924	0.013	0.013	0.000	0.000	0.000	0.000
243	A	264	ASP	-1	-0.960	-0.989	28.565	0.023	0.023	0.000	0.000	0.000	0.000
244	A	265	GLU	-1	-0.745	-0.867	25.303	0.053	0.053	0.000	0.000	0.000	0.000
245	A	266	TYR	0	-0.031	-0.017	25.346	0.008	0.008	0.000	0.000	0.000	0.000
246	A	267	ALA	0	0.019	0.009	28.028	0.005	0.005	0.000	0.000	0.000	0.000
247	A	268	PHE	0	-0.005	-0.009	31.416	0.002	0.002	0.000	0.000	0.000	0.000
248	A	269	LEU	0	0.011	-0.005	26.528	0.003	0.003	0.000	0.000	0.000	0.000
249	A	270	GLN	0	-0.012	0.000	29.222	0.008	0.008	0.000	0.000	0.000	0.000
250	A	271	LYS	1	0.871	0.970	31.306	-0.037	-0.037	0.000	0.000	0.000	0.000
251	A	272	LYS	1	0.888	0.941	34.399	-0.045	-0.045	0.000	0.000	0.000	0.000
252	A	273	TYR	0	0.050	0.010	31.345	0.002	0.002	0.000	0.000	0.000	0.000
253	A	274	PRO	0	0.089	0.058	30.593	0.005	0.005	0.000	0.000	0.000	0.000
254	A	275	SER	0	-0.045	-0.027	29.619	0.003	0.003	0.000	0.000	0.000	0.000
255	A	276	LEU	0	0.024	0.004	27.100	0.011	0.011	0.000	0.000	0.000	0.000
256	A	277	ALA	0	0.019	0.041	25.866	0.008	0.008	0.000	0.000	0.000	0.000
257	A	278	ASN	0	-0.007	-0.013	22.536	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	279	ARG	1	0.797	0.915	21.276	-0.143	-0.143	0.000	0.000	0.000	0.000
259	A	280	ASN	0	-0.035	-0.041	22.606	0.010	0.010	0.000	0.000	0.000	0.000
260	A	281	GLY	0	0.033	0.021	22.980	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	282	THR	0	0.010	-0.010	21.248	0.015	0.015	0.000	0.000	0.000	0.000
262	A	283	LYN	0	0.036	0.023	18.748	0.010	0.010	0.000	0.000	0.000	0.000
263	A	284	TYR	0	0.011	-0.002	17.422	0.009	0.009	0.000	0.000	0.000	0.000
264	A	285	LEU	0	0.037	0.027	16.844	0.038	0.038	0.000	0.000	0.000	0.000
265	A	286	ALA	0	0.047	0.027	15.799	0.029	0.029	0.000	0.000	0.000	0.000
266	A	287	ARG	1	0.895	0.955	12.439	-0.132	-0.132	0.000	0.000	0.000	0.000
267	A	288	THR	0	-0.074	-0.058	12.107	0.090	0.090	0.000	0.000	0.000	0.000
268	A	289	LEU	0	0.024	0.014	13.088	0.099	0.099	0.000	0.000	0.000	0.000
269	A	290	ASN	0	0.047	0.025	7.965	0.054	0.054	0.000	0.000	0.000	0.000
270	A	291	ARG	1	0.930	0.975	8.245	-0.506	-0.506	0.000	0.000	0.000	0.000
271	A	292	LEU	0	-0.028	-0.020	8.979	0.351	0.351	0.000	0.000	0.000	0.000
272	A	293	LEU	0	0.031	0.021	10.339	0.091	0.091	0.000	0.000	0.000	0.000
273	A	294	MET	0	-0.014	-0.008	3.841	-0.533	0.029	0.075	-0.211	-0.426	0.000
274	A	295	HIS	0	-0.026	-0.033	6.326	1.208	1.208	0.000	0.000	0.000	0.000
275	A	296	HIS	0	0.040	0.026	8.021	-0.027	-0.027	0.000	0.000	0.000	0.000
276	A	297	ILE	0	0.040	0.015	7.148	-0.113	-0.113	0.000	0.000	0.000	0.000
277	A	298	ARG	1	0.889	0.940	1.833	-16.931	-24.419	14.518	-3.320	-3.710	0.028
278	A	299	ASP	-1	-0.889	-0.944	6.414	0.812	0.812	0.000	0.000	0.000	0.000
279	A	300	CYS	0	-0.123	-0.041	9.859	-0.236	-0.236	0.000	0.000	0.000	0.000
280	A	301	LEU	0	0.003	-0.001	6.537	-0.156	-0.156	0.000	0.000	0.000	0.000
281	A	302	PRO	0	-0.006	-0.002	9.503	-0.176	-0.176	0.000	0.000	0.000	0.000
282	A	303	GLU	-1	-0.875	-0.946	12.035	0.167	0.167	0.000	0.000	0.000	0.000
283	A	304	LEU	0	0.005	0.004	11.682	-0.039	-0.039	0.000	0.000	0.000	0.000
284	A	305	LYS	1	0.872	0.931	11.732	0.233	0.233	0.000	0.000	0.000	0.000
285	A	306	THR	0	0.000	-0.013	13.714	-0.024	-0.024	0.000	0.000	0.000	0.000
286	A	307	ARG	1	0.917	0.973	16.187	-0.094	-0.094	0.000	0.000	0.000	0.000
287	A	308	ILE	0	0.023	0.007	14.412	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	309	ASN	0	-0.002	0.012	16.845	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	310	VAL	0	0.032	0.024	19.297	0.001	0.001	0.000	0.000	0.000	0.000
290	A	311	LEU	0	0.031	0.019	20.981	0.000	0.000	0.000	0.000	0.000	0.000
291	A	312	ALA	0	0.007	0.013	20.919	0.000	0.000	0.000	0.000	0.000	0.000
292	A	313	ALA	0	0.004	-0.004	22.969	0.003	0.003	0.000	0.000	0.000	0.000
293	A	314	GLN	0	-0.006	-0.001	25.297	0.004	0.004	0.000	0.000	0.000	0.000
294	A	315	TYR	0	0.026	0.004	25.892	0.004	0.004	0.000	0.000	0.000	0.000
295	A	316	GLN	0	-0.013	0.003	26.821	0.008	0.008	0.000	0.000	0.000	0.000
296	A	317	SER	0	-0.010	-0.007	28.629	0.005	0.005	0.000	0.000	0.000	0.000
297	A	318	LEU	0	0.022	0.010	30.956	0.004	0.004	0.000	0.000	0.000	0.000
298	A	319	LEU	0	-0.018	-0.008	30.113	0.003	0.003	0.000	0.000	0.000	0.000
299	A	320	ASN	0	-0.044	-0.041	32.108	0.001	0.001	0.000	0.000	0.000	0.000
300	A	321	SER	0	-0.024	-0.001	34.634	0.002	0.002	0.000	0.000	0.000	0.000
301	A	322	TYR	0	-0.037	-0.032	34.114	0.004	0.004	0.000	0.000	0.000	0.000
302	A	323	GLY	0	-0.040	-0.030	36.620	0.001	0.001	0.000	0.000	0.000	0.000
303	A	324	GLU	-1	-0.876	-0.940	37.624	-0.045	-0.045	0.000	0.000	0.000	0.000
304	A	325	PRO	0	-0.100	-0.028	37.173	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	326	VAL	0	-0.004	-0.010	38.570	0.000	0.000	0.000	0.000	0.000	0.000
306	A	327	ASP	-1	-0.912	-0.946	39.805	-0.060	-0.060	0.000	0.000	0.000	0.000
307	A	328	ASP	-1	-0.885	-0.944	41.667	-0.045	-0.045	0.000	0.000	0.000	0.000
308	A	329	LYS	1	0.989	0.974	45.345	0.049	0.049	0.000	0.000	0.000	0.000
309	A	330	SER	0	0.008	-0.001	47.725	0.002	0.002	0.000	0.000	0.000	0.000
310	A	331	ALA	0	0.014	0.012	46.790	0.002	0.002	0.000	0.000	0.000	0.000
311	A	332	THR	0	0.013	-0.002	46.202	0.001	0.001	0.000	0.000	0.000	0.000
312	A	333	LEU	0	0.012	0.007	48.039	0.002	0.002	0.000	0.000	0.000	0.000
313	A	334	LEU	0	0.019	0.020	51.278	0.002	0.002	0.000	0.000	0.000	0.000
314	A	335	GLN	0	-0.029	0.030	45.267	0.002	0.002	0.000	0.000	0.000	0.000
315	A	336	LEU	0	0.024	0.008	47.777	0.001	0.001	0.000	0.000	0.000	0.000
316	A	337	ILE	0	-0.007	-0.005	50.238	0.002	0.002	0.000	0.000	0.000	0.000
317	A	338	THR	0	-0.025	-0.051	52.980	0.002	0.002	0.000	0.000	0.000	0.000
318	A	339	LYS	1	0.899	0.949	48.726	0.028	0.028	0.000	0.000	0.000	0.000
319	A	340	PHE	0	0.032	0.016	52.623	0.001	0.001	0.000	0.000	0.000	0.000
320	A	341	ALA	0	0.026	0.020	54.821	0.001	0.001	0.000	0.000	0.000	0.000
321	A	342	THR	0	-0.014	-0.015	54.368	0.001	0.001	0.000	0.000	0.000	0.000
322	A	343	GLU	-1	-0.896	-0.927	51.231	-0.022	-0.022	0.000	0.000	0.000	0.000
323	A	344	TYR	0	0.014	0.004	55.487	0.002	0.002	0.000	0.000	0.000	0.000
324	A	345	CYS	0	-0.009	-0.023	59.273	0.001	0.001	0.000	0.000	0.000	0.000
325	A	346	ASN	0	0.023	0.010	55.448	0.001	0.001	0.000	0.000	0.000	0.000
326	A	347	THR	0	0.010	0.000	58.005	0.001	0.001	0.000	0.000	0.000	0.000
327	A	348	ILE	0	-0.002	-0.015	60.250	0.001	0.001	0.000	0.000	0.000	0.000
328	A	349	GLU	-1	-0.932	-0.950	62.793	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	350	GLY	0	-0.025	0.009	59.698	0.000	0.000	0.000	0.000	0.000	0.000
330	A	360	LEU	0	-0.022	-0.026	55.264	0.000	0.000	0.000	0.000	0.000	0.000
331	A	361	CYS	0	-0.068	-0.007	59.112	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	362	GLY	0	-0.012	-0.015	61.768	0.001	0.001	0.000	0.000	0.000	0.000
333	A	363	GLY	0	0.063	0.017	62.855	0.000	0.000	0.000	0.000	0.000	0.000
334	A	364	ALA	0	0.015	-0.007	64.437	0.000	0.000	0.000	0.000	0.000	0.000
335	A	365	ARG	1	0.938	0.998	65.588	0.007	0.007	0.000	0.000	0.000	0.000
336	A	366	ILE	0	0.095	0.043	67.366	0.001	0.001	0.000	0.000	0.000	0.000
337	A	367	CYS	0	0.028	0.019	69.111	0.000	0.000	0.000	0.000	0.000	0.000
338	A	368	TYR	0	-0.050	-0.007	69.784	0.001	0.001	0.000	0.000	0.000	0.000
339	A	369	ILE	0	0.033	0.003	70.489	0.001	0.001	0.000	0.000	0.000	0.000
340	A	370	PHE	0	-0.028	-0.032	73.434	0.000	0.000	0.000	0.000	0.000	0.000
341	A	371	HIS	0	-0.022	-0.030	74.735	0.000	0.000	0.000	0.000	0.000	0.000
342	A	372	GLU	-1	-0.927	-0.956	73.658	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	373	THR	0	-0.108	-0.053	75.096	0.000	0.000	0.000	0.000	0.000	0.000
344	A	374	PHE	0	0.011	-0.003	77.405	0.000	0.000	0.000	0.000	0.000	0.000
345	A	375	GLY	0	0.051	0.024	79.246	0.000	0.000	0.000	0.000	0.000	0.000
346	A	376	ARG	1	0.994	1.004	75.692	0.004	0.004	0.000	0.000	0.000	0.000
347	A	377	THR	0	-0.044	-0.012	81.158	0.000	0.000	0.000	0.000	0.000	0.000
348	A	378	LEU	0	0.050	0.016	83.721	0.000	0.000	0.000	0.000	0.000	0.000
349	A	379	GLU	-1	-1.023	-1.002	83.756	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	380	SER	0	-0.044	-0.025	85.527	0.000	0.000	0.000	0.000	0.000	0.000
351	A	381	VAL	0	-0.089	-0.024	87.810	0.000	0.000	0.000	0.000	0.000	0.000
352	A	382	ASP	-1	-0.860	-0.935	89.862	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	383	PRO	0	-0.015	-0.017	93.278	0.000	0.000	0.000	0.000	0.000	0.000
354	A	384	LEU	0	-0.032	-0.031	96.092	0.000	0.000	0.000	0.000	0.000	0.000
355	A	385	GLY	0	0.051	0.062	95.957	0.000	0.000	0.000	0.000	0.000	0.000
356	A	386	GLY	0	-0.074	-0.045	97.035	0.000	0.000	0.000	0.000	0.000	0.000
357	A	387	LEU	0	-0.062	-0.036	99.187	0.000	0.000	0.000	0.000	0.000	0.000
358	A	388	ASN	0	0.061	0.062	102.069	0.000	0.000	0.000	0.000	0.000	0.000
359	A	389	THR	0	0.083	0.013	104.761	0.000	0.000	0.000	0.000	0.000	0.000
360	A	390	ILE	0	0.008	-0.006	107.968	0.000	0.000	0.000	0.000	0.000	0.000
361	A	391	ASP	-1	-0.857	-0.929	104.464	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	392	ILE	0	0.007	-0.001	105.464	0.000	0.000	0.000	0.000	0.000	0.000
363	A	393	LEU	0	0.000	-0.010	108.637	0.000	0.000	0.000	0.000	0.000	0.000
364	A	394	THR	0	-0.092	-0.046	110.122	0.000	0.000	0.000	0.000	0.000	0.000
365	A	395	ALA	0	-0.035	-0.020	108.325	0.000	0.000	0.000	0.000	0.000	0.000
366	A	396	ILE	0	0.043	0.016	110.418	0.000	0.000	0.000	0.000	0.000	0.000
367	A	397	ARG	1	0.921	0.974	113.284	0.003	0.003	0.000	0.000	0.000	0.000
368	A	398	ASN	0	0.005	-0.013	112.188	0.000	0.000	0.000	0.000	0.000	0.000
369	A	399	ALA	0	-0.018	0.010	112.044	0.000	0.000	0.000	0.000	0.000	0.000
370	A	400	THR	0	-0.015	-0.006	113.804	0.000	0.000	0.000	0.000	0.000	0.000
371	A	401	ALA	0	-0.004	-0.008	117.276	0.000	0.000	0.000	0.000	0.000	0.000
372	A	402	ALA	0	0.003	-0.009	115.761	0.000	0.000	0.000	0.000	0.000	0.000
373	A	403	ALA	0	-0.016	0.018	112.614	0.000	0.000	0.000	0.000	0.000	0.000
374	A	404	ALA	0	-0.001	-0.013	114.557	0.000	0.000	0.000	0.000	0.000	0.000
375	A	405	ALA	0	-0.025	-0.008	117.030	0.000	0.000	0.000	0.000	0.000	0.000
376	A	406	LEU	0	-0.027	-0.001	116.349	0.000	0.000	0.000	0.000	0.000	0.000
377	A	407	PHE	0	-0.008	-0.003	117.059	0.000	0.000	0.000	0.000	0.000	0.000
378	A	408	VAL	0	0.001	-0.002	112.689	0.000	0.000	0.000	0.000	0.000	0.000
379	A	409	PRO	0	0.036	0.002	111.516	0.000	0.000	0.000	0.000	0.000	0.000
380	A	410	GLU	-1	-0.907	-0.958	108.683	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	411	VAL	0	0.054	0.044	107.946	0.000	0.000	0.000	0.000	0.000	0.000
382	A	412	SER	0	-0.014	-0.034	108.401	0.000	0.000	0.000	0.000	0.000	0.000
383	A	413	PHE	0	-0.014	-0.020	101.690	0.000	0.000	0.000	0.000	0.000	0.000
384	A	414	GLU	-1	-0.896	-0.946	103.625	-0.005	-0.005	0.000	0.000	0.000	0.000
385	A	415	LEU	0	-0.041	-0.017	102.874	0.000	0.000	0.000	0.000	0.000	0.000
386	A	416	LEU	0	-0.016	-0.004	103.022	0.000	0.000	0.000	0.000	0.000	0.000
387	A	417	VAL	0	0.066	0.040	98.391	0.000	0.000	0.000	0.000	0.000	0.000
388	A	418	LYS	1	0.949	0.997	98.491	0.005	0.005	0.000	0.000	0.000	0.000
389	A	419	ARG	1	0.938	0.955	98.178	0.004	0.004	0.000	0.000	0.000	0.000
390	A	420	GLN	0	-0.057	-0.031	96.428	0.000	0.000	0.000	0.000	0.000	0.000
391	A	421	ILE	0	0.058	0.010	93.255	0.000	0.000	0.000	0.000	0.000	0.000
392	A	422	LYS	1	0.924	0.976	92.618	0.005	0.005	0.000	0.000	0.000	0.000
393	A	423	ARG	1	0.875	0.939	91.854	0.004	0.004	0.000	0.000	0.000	0.000
394	A	424	LEU	0	0.013	0.020	88.540	0.000	0.000	0.000	0.000	0.000	0.000
395	A	425	GLU	-1	-0.851	-0.920	87.047	-0.007	-0.007	0.000	0.000	0.000	0.000
396	A	426	GLU	-1	-0.905	-0.938	85.097	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	427	PRO	0	0.003	0.000	83.352	0.000	0.000	0.000	0.000	0.000	0.000
398	A	428	SER	0	0.018	-0.006	81.870	0.000	0.000	0.000	0.000	0.000	0.000
399	A	429	LEU	0	0.009	-0.008	81.002	0.000	0.000	0.000	0.000	0.000	0.000
400	A	430	ARG	1	0.950	0.978	76.705	0.006	0.006	0.000	0.000	0.000	0.000
401	A	431	CYS	0	-0.063	-0.023	77.730	0.000	0.000	0.000	0.000	0.000	0.000
402	A	432	VAL	0	0.047	0.014	76.062	0.000	0.000	0.000	0.000	0.000	0.000
403	A	433	GLU	-1	-0.943	-0.962	74.702	-0.008	-0.008	0.000	0.000	0.000	0.000
404	A	434	LEU	0	-0.029	0.001	73.254	0.000	0.000	0.000	0.000	0.000	0.000
405	A	435	VAL	0	-0.015	0.000	70.888	0.000	0.000	0.000	0.000	0.000	0.000
406	A	436	HIS	0	0.032	0.002	69.745	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	437	GLU	-1	-0.984	-0.993	69.048	-0.008	-0.008	0.000	0.000	0.000	0.000
408	A	438	GLU	-1	-0.809	-0.926	65.065	-0.010	-0.010	0.000	0.000	0.000	0.000
409	A	439	MET	0	-0.028	-0.008	65.543	0.000	0.000	0.000	0.000	0.000	0.000
410	A	440	GLN	0	0.012	-0.006	64.399	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	441	ARG	1	0.866	0.938	62.601	0.009	0.009	0.000	0.000	0.000	0.000
412	A	442	ILE	0	-0.004	-0.002	60.349	0.000	0.000	0.000	0.000	0.000	0.000
413	A	443	ILE	0	0.010	0.009	58.928	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	444	GLN	0	0.056	0.025	57.795	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	445	HIS	0	-0.041	-0.027	56.349	0.001	0.001	0.000	0.000	0.000	0.000
416	A	446	CYS	0	-0.112	-0.048	54.253	0.000	0.000	0.000	0.000	0.000	0.000
417	A	447	SER	0	0.000	0.019	53.768	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	448	ASN	0	-0.084	-0.047	52.237	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	449	TYR	0	0.035	0.098	49.327	0.000	0.000	0.000	0.000	0.000	0.000
420	A	450	SER	0	-0.070	-0.120	49.445	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	451	THR	0	-0.047	-0.037	45.945	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	452	GLN	0	-0.046	-0.035	41.420	0.002	0.002	0.000	0.000	0.000	0.000
423	A	453	GLU	-1	-0.770	-0.863	40.655	-0.038	-0.038	0.000	0.000	0.000	0.000
424	A	454	LEU	0	-0.042	-0.004	43.767	0.001	0.001	0.000	0.000	0.000	0.000
425	A	455	LEU	0	-0.039	-0.022	45.916	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	456	ARG	1	0.800	0.877	41.135	0.036	0.036	0.000	0.000	0.000	0.000
427	A	457	PHE	0	0.066	0.022	44.906	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	458	PRO	0	0.019	0.001	48.324	0.001	0.001	0.000	0.000	0.000	0.000
429	A	459	LYS	1	0.997	1.029	51.608	0.029	0.029	0.000	0.000	0.000	0.000
430	A	460	LEU	0	0.039	0.022	51.020	0.001	0.001	0.000	0.000	0.000	0.000
431	A	461	HIS	0	-0.009	-0.008	52.238	0.001	0.001	0.000	0.000	0.000	0.000
432	A	462	ASP	-1	-0.893	-0.946	54.152	-0.019	-0.019	0.000	0.000	0.000	0.000
433	A	463	ALA	0	0.028	0.015	57.000	0.001	0.001	0.000	0.000	0.000	0.000
434	A	464	ILE	0	0.002	-0.001	54.605	0.001	0.001	0.000	0.000	0.000	0.000
435	A	465	VAL	0	0.026	0.022	57.815	0.001	0.001	0.000	0.000	0.000	0.000
436	A	466	GLU	-1	-0.944	-0.948	60.253	-0.017	-0.017	0.000	0.000	0.000	0.000
437	A	467	VAL	0	-0.018	-0.012	60.834	0.001	0.001	0.000	0.000	0.000	0.000
438	A	468	VAL	0	-0.010	-0.005	60.733	0.001	0.001	0.000	0.000	0.000	0.000
439	A	469	THR	0	-0.029	-0.045	63.348	0.001	0.001	0.000	0.000	0.000	0.000
440	A	470	CYS	0	-0.057	-0.024	65.667	0.001	0.001	0.000	0.000	0.000	0.000
441	A	471	LEU	0	0.005	0.011	65.265	0.001	0.001	0.000	0.000	0.000	0.000
442	A	472	LEU	0	0.005	-0.010	66.140	0.000	0.000	0.000	0.000	0.000	0.000
443	A	473	ARG	1	0.913	0.958	69.850	0.012	0.012	0.000	0.000	0.000	0.000
444	A	474	LYS	1	0.911	0.972	70.286	0.016	0.016	0.000	0.000	0.000	0.000
445	A	475	ARG	1	0.883	0.945	72.109	0.014	0.014	0.000	0.000	0.000	0.000
446	A	476	LEU	0	0.032	0.006	73.135	0.000	0.000	0.000	0.000	0.000	0.000
447	A	477	PRO	0	-0.013	0.022	76.188	0.001	0.001	0.000	0.000	0.000	0.000
448	A	478	VAL	0	0.060	0.024	77.908	0.000	0.000	0.000	0.000	0.000	0.000
449	A	479	THR	0	-0.013	0.008	76.078	0.000	0.000	0.000	0.000	0.000	0.000
450	A	480	ASN	0	-0.010	-0.038	78.533	0.001	0.001	0.000	0.000	0.000	0.000
451	A	481	GLU	-1	-0.950	-0.963	81.237	-0.010	-0.010	0.000	0.000	0.000	0.000
452	A	482	MET	0	0.018	0.014	81.724	0.000	0.000	0.000	0.000	0.000	0.000
453	A	483	VAL	0	-0.057	-0.025	81.022	0.000	0.000	0.000	0.000	0.000	0.000
454	A	484	HIS	0	-0.036	-0.022	83.918	0.000	0.000	0.000	0.000	0.000	0.000
455	A	485	ASN	0	-0.017	-0.013	86.703	0.000	0.000	0.000	0.000	0.000	0.000
456	A	486	LEU	0	0.025	0.008	83.485	0.000	0.000	0.000	0.000	0.000	0.000
457	A	487	VAL	0	0.016	0.027	87.524	0.000	0.000	0.000	0.000	0.000	0.000
458	A	488	ALA	0	-0.024	-0.037	89.840	0.000	0.000	0.000	0.000	0.000	0.000
459	A	489	ILE	0	-0.030	-0.009	89.731	0.000	0.000	0.000	0.000	0.000	0.000
460	A	490	GLU	-1	-0.861	-0.932	91.604	-0.006	-0.006	0.000	0.000	0.000	0.000
461	A	491	LEU	0	-0.138	-0.072	93.730	0.000	0.000	0.000	0.000	0.000	0.000
462	A	492	ALA	0	-0.011	0.006	96.556	0.000	0.000	0.000	0.000	0.000	0.000
463	A	493	TYR	0	-0.058	-0.038	97.915	0.000	0.000	0.000	0.000	0.000	0.000
464	A	494	ILE	0	-0.008	0.007	98.388	0.000	0.000	0.000	0.000	0.000	0.000
465	A	495	ASN	0	-0.001	0.007	96.870	0.000	0.000	0.000	0.000	0.000	0.000
466	A	496	THR	0	0.072	0.025	100.207	0.000	0.000	0.000	0.000	0.000	0.000
467	A	497	LYS	1	0.917	0.959	101.802	0.005	0.005	0.000	0.000	0.000	0.000
468	A	498	HIS	0	0.021	0.015	93.059	0.000	0.000	0.000	0.000	0.000	0.000
469	A	499	PRO	0	-0.006	-0.012	95.112	0.000	0.000	0.000	0.000	0.000	0.000
470	A	500	ASP	-1	-0.899	-0.941	92.817	-0.005	-0.005	0.000	0.000	0.000	0.000
471	A	501	PHE	0	-0.026	-0.020	96.436	0.000	0.000	0.000	0.000	0.000	0.000
472	A	502	ALA	0	-0.001	-0.024	99.478	0.000	0.000	0.000	0.000	0.000	0.000
473	A	503	ASP	-1	-0.936	-0.954	96.515	-0.003	-0.003	0.000	0.000	0.000	0.000
474	A	504	ALA	0	0.046	0.023	96.423	0.000	0.000	0.000	0.000	0.000	0.000
475	A	505	CYS	0	-0.080	-0.025	98.484	0.000	0.000	0.000	0.000	0.000	0.000
476	A	506	GLY	0	-0.012	0.016	101.214	0.000	0.000	0.000	0.000	0.000	0.000
477	A	507	LEU	0	-0.005	-0.004	102.804	0.000	0.000	0.000	0.000	0.000	0.000
478	A	616	ARG	1	1.003	0.982	113.421	0.002	0.002	0.000	0.000	0.000	0.000
479	A	617	ASP	-1	-0.915	-0.958	113.583	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	618	CYS	0	0.010	-0.020	109.683	0.000	0.000	0.000	0.000	0.000	0.000
481	A	619	GLU	-1	-0.937	-0.948	108.805	-0.002	-0.002	0.000	0.000	0.000	0.000
482	A	620	VAL	0	-0.001	-0.001	108.161	0.000	0.000	0.000	0.000	0.000	0.000
483	A	621	ILE	0	0.041	0.015	106.294	0.000	0.000	0.000	0.000	0.000	0.000
484	A	622	GLU	-1	-0.888	-0.940	103.962	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	623	ARG	1	0.874	0.911	102.966	0.003	0.003	0.000	0.000	0.000	0.000
486	A	624	LEU	0	-0.018	0.004	102.268	0.000	0.000	0.000	0.000	0.000	0.000
487	A	625	ILE	0	0.008	-0.011	99.709	0.000	0.000	0.000	0.000	0.000	0.000
488	A	626	LYS	1	0.877	0.948	98.413	0.002	0.002	0.000	0.000	0.000	0.000
489	A	627	SER	0	0.016	0.022	97.295	0.000	0.000	0.000	0.000	0.000	0.000
490	A	628	TYR	0	0.037	0.009	97.050	0.000	0.000	0.000	0.000	0.000	0.000
491	A	629	PHE	0	0.028	0.005	92.007	0.000	0.000	0.000	0.000	0.000	0.000
492	A	630	LEU	0	0.004	0.013	92.047	0.000	0.000	0.000	0.000	0.000	0.000
493	A	631	ILE	0	-0.028	-0.007	91.868	0.000	0.000	0.000	0.000	0.000	0.000
494	A	632	VAL	0	0.019	0.002	91.345	0.000	0.000	0.000	0.000	0.000	0.000
495	A	633	ARG	1	0.897	0.954	87.175	0.004	0.004	0.000	0.000	0.000	0.000
496	A	634	LYS	1	0.918	0.949	87.508	0.004	0.004	0.000	0.000	0.000	0.000
497	A	635	ASN	0	-0.001	0.018	86.523	0.000	0.000	0.000	0.000	0.000	0.000
498	A	636	ILE	0	0.077	0.050	85.185	0.000	0.000	0.000	0.000	0.000	0.000
499	A	637	GLN	0	-0.016	-0.019	82.461	0.000	0.000	0.000	0.000	0.000	0.000
500	A	638	ASP	-1	-0.920	-0.945	81.424	-0.007	-0.007	0.000	0.000	0.000	0.000
501	A	639	SER	0	-0.019	-0.040	81.079	0.000	0.000	0.000	0.000	0.000	0.000
502	A	640	VAL	0	-0.010	0.002	79.982	0.000	0.000	0.000	0.000	0.000	0.000
503	A	641	PRO	0	-0.003	0.006	76.817	0.000	0.000	0.000	0.000	0.000	0.000
504	A	642	LYS	1	0.928	0.971	76.688	0.008	0.008	0.000	0.000	0.000	0.000
505	A	643	ALA	0	0.009	0.003	77.642	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	644	VAL	0	0.013	0.002	73.907	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	645	MET	0	-0.019	-0.015	70.708	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	646	HIS	0	-0.046	0.006	73.237	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	647	PHE	0	0.020	-0.011	74.427	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	648	LEU	0	0.001	-0.004	71.320	0.000	0.000	0.000	0.000	0.000	0.000
511	A	649	VAL	0	0.021	-0.008	68.357	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	650	ASN	0	-0.005	-0.026	68.707	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	651	HIS	0	0.071	0.057	69.194	0.000	0.000	0.000	0.000	0.000	0.000
514	A	652	VAL	0	0.008	0.057	65.615	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	653	LYS	1	0.824	0.926	63.990	0.014	0.014	0.000	0.000	0.000	0.000
516	A	654	ASP	-1	-0.920	-0.948	64.238	-0.017	-0.017	0.000	0.000	0.000	0.000
517	A	655	THR	0	-0.080	-0.100	65.110	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	656	LEU	0	-0.038	-0.028	60.313	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	657	GLN	0	0.029	0.012	57.171	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	658	SER	0	0.007	0.011	60.218	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	659	GLU	-1	-0.917	-0.952	62.683	-0.018	-0.018	0.000	0.000	0.000	0.000
522	A	660	LEU	0	0.009	0.017	57.704	0.000	0.000	0.000	0.000	0.000	0.000
523	A	661	VAL	0	0.044	0.012	57.366	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	662	GLY	0	-0.033	-0.021	59.791	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	663	GLN	0	-0.087	-0.054	62.653	0.000	0.000	0.000	0.000	0.000	0.000
526	A	664	LEU	0	0.062	0.024	57.033	0.000	0.000	0.000	0.000	0.000	0.000
527	A	665	TYR	0	-0.041	0.005	53.785	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	666	LYS	1	0.917	0.952	57.788	0.024	0.024	0.000	0.000	0.000	0.000
529	A	667	SER	0	0.016	0.000	55.581	0.000	0.000	0.000	0.000	0.000	0.000
530	A	668	SER	0	-0.026	-0.031	55.820	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	669	LEU	0	0.030	0.020	57.001	0.000	0.000	0.000	0.000	0.000	0.000
532	A	670	LEU	0	-0.015	0.003	51.067	0.000	0.000	0.000	0.000	0.000	0.000
533	A	671	ASP	-1	-0.914	-0.937	51.046	-0.033	-0.033	0.000	0.000	0.000	0.000
534	A	672	ASP	-1	-0.884	-0.946	51.396	-0.027	-0.027	0.000	0.000	0.000	0.000
535	A	673	LEU	0	-0.037	-0.025	52.731	0.000	0.000	0.000	0.000	0.000	0.000
536	A	674	LEU	0	-0.024	-0.023	47.396	0.000	0.000	0.000	0.000	0.000	0.000
537	A	675	THR	0	-0.063	-0.026	47.432	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	676	GLU	-1	-0.846	-0.897	41.902	-0.045	-0.045	0.000	0.000	0.000	0.000
539	A	677	SER	0	-0.033	-0.055	45.880	0.001	0.001	0.000	0.000	0.000	0.000
540	A	678	GLU	-1	-0.892	-0.966	43.941	-0.034	-0.034	0.000	0.000	0.000	0.000
541	A	679	ASP	-1	-0.839	-0.864	42.588	-0.028	-0.028	0.000	0.000	0.000	0.000
542	A	680	MET	0	-0.069	-0.056	41.279	0.000	0.000	0.000	0.000	0.000	0.000
543	A	681	ALA	0	0.013	0.012	40.294	-0.003	-0.003	0.000	0.000	0.000	0.000
544	A	682	GLN	0	-0.004	-0.011	37.884	-0.003	-0.003	0.000	0.000	0.000	0.000
545	A	683	ARG	1	0.968	1.001	35.998	0.026	0.026	0.000	0.000	0.000	0.000
546	A	684	ARG	1	0.861	0.903	34.534	0.049	0.049	0.000	0.000	0.000	0.000
547	A	685	LYS	1	0.866	0.935	33.578	0.051	0.051	0.000	0.000	0.000	0.000
548	A	686	GLU	-1	-0.891	-0.943	31.576	-0.047	-0.047	0.000	0.000	0.000	0.000
549	A	687	ALA	0	-0.035	-0.007	29.939	-0.003	-0.003	0.000	0.000	0.000	0.000
550	A	688	ALA	0	-0.004	-0.012	28.811	-0.007	-0.007	0.000	0.000	0.000	0.000
551	A	689	ASP	-1	-0.900	-0.949	27.714	-0.102	-0.102	0.000	0.000	0.000	0.000
552	A	690	MET	0	-0.008	0.004	22.713	-0.012	-0.012	0.000	0.000	0.000	0.000
553	A	691	LEU	0	0.005	0.003	24.002	-0.011	-0.011	0.000	0.000	0.000	0.000
554	A	692	LYS	1	0.949	0.984	22.336	0.164	0.164	0.000	0.000	0.000	0.000
555	A	693	ALA	0	0.006	0.004	21.247	-0.024	-0.024	0.000	0.000	0.000	0.000
556	A	694	LEU	0	-0.007	0.006	19.434	-0.027	-0.027	0.000	0.000	0.000	0.000
557	A	695	GLN	0	-0.037	-0.024	18.636	-0.011	-0.011	0.000	0.000	0.000	0.000
558	A	696	GLY	0	-0.050	-0.030	18.066	-0.031	-0.031	0.000	0.000	0.000	0.000
559	A	697	ALA	0	0.032	0.008	15.309	-0.048	-0.048	0.000	0.000	0.000	0.000
560	A	698	SER	0	0.003	-0.006	13.712	-0.048	-0.048	0.000	0.000	0.000	0.000
561	A	699	GLN	0	-0.038	-0.031	13.252	-0.091	-0.091	0.000	0.000	0.000	0.000
562	A	700	ILE	0	-0.039	0.002	10.619	-0.073	-0.073	0.000	0.000	0.000	0.000
563	A	701	ILE	0	0.003	-0.006	9.225	-0.132	-0.132	0.000	0.000	0.000	0.000
564	A	702	ALA	0	-0.098	-0.020	8.984	-0.114	-0.114	0.000	0.000	0.000	0.000
565	A	703	GLU	-1	-1.006	-1.000	4.374	-1.384	-1.285	-0.001	-0.004	-0.095	0.000

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