FMO DATABASE

FMODB ID: 14J6Z

Calculation Name: 4L6Y-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L6Y

Chain ID: A

ChEMBL ID:

UniProt ID: O43663

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	451
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5732707.629529
FMO2-HF: Nuclear repulsion	5541554.309884
FMO2-HF: Total energy	-191153.319645
FMO2-MP2: Total energy	-191701.846165

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:ACE )

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

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.
-1.083	0.775	0.01	-0.875	-0.992	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.067 / q_NPA : 0.028

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ARG	1	0.963	0.992	3.609	0.524	1.877	0.000	-0.660	-0.692	-0.001
4	A	4	SER	0	0.020	-0.013	3.717	0.105	0.461	0.006	-0.118	-0.244	-0.001
5	A	5	GLU	-1	-0.807	-0.886	3.970	-2.326	-2.177	0.004	-0.097	-0.056	0.000
6	A	6	VAL	0	0.006	0.008	7.261	0.191	0.191	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.010	-0.009	8.848	0.108	0.108	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.001	0.006	9.580	0.061	0.061	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.896	-0.961	11.260	-0.433	-0.433	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.936	-0.960	12.945	-0.121	-0.121	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.009	-0.016	14.230	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.030	-0.005	14.917	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.012	0.004	17.308	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.037	-0.013	18.689	0.020	0.020	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.031	0.018	20.005	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.008	0.014	21.561	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.951	0.980	23.159	0.060	0.060	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.012	-0.002	24.554	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.017	-0.011	25.215	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.017	-0.035	27.138	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.004	0.019	28.969	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.006	-0.009	30.254	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.790	0.865	31.971	0.039	0.039	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.899	-0.952	33.303	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.027	-0.025	33.746	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	TRP	0	-0.075	-0.051	33.246	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.835	-0.878	37.871	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.077	-0.018	37.635	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.044	-0.010	41.205	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.036	0.021	43.191	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.067	-0.029	39.982	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.019	-0.001	42.803	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.830	-0.913	38.159	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.817	-0.903	39.787	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	35	GLN	0	0.013	-0.015	40.035	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.849	0.922	36.853	0.029	0.029	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.037	0.054	35.213	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.010	-0.013	35.377	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.933	0.967	35.211	0.015	0.015	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.004	-0.029	30.692	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.887	-0.934	30.841	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.037	-0.026	31.661	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.012	-0.004	27.445	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.946	0.977	26.970	0.033	0.033	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.812	0.900	27.047	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	HIS	0	0.010	-0.012	26.404	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.001	0.011	22.148	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.925	0.962	23.172	0.016	0.016	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.841	-0.889	24.272	0.014	0.014	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.018	0.008	21.249	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.016	-0.019	17.928	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.870	-0.952	20.131	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.035	-0.017	22.614	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	MET	0	0.021	0.007	16.906	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.013	0.006	16.756	0.015	0.015	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.004	0.006	18.723	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.975	-0.986	20.232	0.088	0.088	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.929	-0.976	15.349	0.186	0.186	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.898	-0.945	17.796	0.084	0.084	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.003	0.014	19.224	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.021	-0.034	17.015	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.964	0.987	15.488	-0.094	-0.094	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.959	-0.985	18.527	0.058	0.058	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.867	0.933	21.903	-0.112	-0.112	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.005	0.006	18.229	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.017	0.007	18.653	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.905	0.952	22.244	-0.076	-0.076	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.075	-0.094	24.103	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.045	0.030	20.043	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.005	0.004	24.641	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.035	-0.024	27.502	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	CYS	0	0.003	-0.001	26.994	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.061	0.034	25.478	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.877	0.967	29.303	-0.065	-0.065	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.933	-1.003	32.411	0.062	0.062	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.009	0.016	29.205	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.020	-0.003	32.178	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.030	-0.001	34.837	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.001	0.024	35.663	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.035	0.000	34.315	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.125	-0.075	37.286	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.895	-0.951	40.337	0.043	0.043	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.071	-0.031	38.884	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	HIS	0	0.026	0.003	40.948	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.041	-0.024	35.166	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.941	-0.964	33.120	0.058	0.058	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.016	-0.032	31.496	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.032	0.036	26.102	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.012	-0.003	24.596	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.937	-0.972	20.659	0.158	0.158	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.954	-0.975	20.663	0.106	0.106	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.018	-0.010	18.006	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.889	-0.950	15.915	0.266	0.266	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.041	-0.010	14.403	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.046	-0.024	12.535	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.042	0.010	14.406	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.029	-0.021	14.081	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.028	0.007	15.513	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.103	0.082	17.921	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.810	-0.863	19.867	0.122	0.122	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.935	0.974	20.528	-0.174	-0.174	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.816	-0.850	21.810	0.156	0.156	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.028	-0.009	23.778	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.948	0.946	22.193	-0.157	-0.157	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.090	-0.104	25.171	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.019	-0.030	26.491	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.014	0.010	29.690	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.966	-0.990	30.629	0.087	0.087	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.026	-0.008	30.115	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	MET	0	0.016	-0.001	32.891	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.952	0.987	34.169	-0.072	-0.072	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.891	0.963	36.644	-0.061	-0.061	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.003	-0.011	37.648	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.933	0.962	39.818	-0.049	-0.049	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.903	0.951	40.790	-0.054	-0.054	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.951	-0.987	41.860	0.046	0.046	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.991	1.001	42.566	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.852	0.946	45.682	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.016	-0.014	46.124	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.873	-0.942	47.819	0.035	0.035	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.031	0.009	49.986	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.862	0.932	51.709	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.056	0.027	52.695	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.017	-0.012	53.138	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.009	-0.010	55.681	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.962	-0.979	56.969	0.027	0.027	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.043	-0.019	57.561	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.878	-0.944	60.335	0.021	0.021	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.028	-0.031	60.079	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.952	-0.953	63.617	0.022	0.022	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.043	-0.035	63.955	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	CYS	0	-0.012	-0.005	64.942	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.917	-0.947	67.945	0.018	0.018	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.003	-0.008	69.457	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.081	-0.044	68.937	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.085	-0.026	72.176	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.047	-0.020	69.142	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.038	-0.026	67.503	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	HIS	0	0.024	-0.013	65.189	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.038	0.047	62.194	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.886	-0.948	58.542	0.023	0.023	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.074	-0.047	56.899	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.831	-0.927	55.371	0.027	0.027	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.047	0.037	52.665	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.051	0.014	52.822	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.053	-0.036	50.209	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.047	-0.037	48.090	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.005	0.013	45.546	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.072	0.023	47.206	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.014	0.015	44.776	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.874	-0.950	47.691	0.033	0.033	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.924	-0.965	50.808	0.028	0.028	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.021	-0.011	47.816	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.047	-0.023	51.439	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.018	-0.009	53.045	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.064	0.035	54.795	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.908	0.949	49.016	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.002	-0.005	56.303	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.071	0.065	58.874	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.086	0.060	58.676	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.106	-0.064	58.755	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.020	-0.025	61.642	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.025	0.007	63.838	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.888	0.952	60.422	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.929	-0.961	64.718	0.020	0.020	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.030	-0.029	67.591	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.940	0.993	67.983	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.022	-0.021	69.457	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.011	0.015	71.308	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.989	0.985	73.694	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.975	0.991	73.099	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.938	-0.955	75.497	0.015	0.015	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.976	-0.997	77.133	0.014	0.014	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.035	-0.018	78.508	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.036	0.015	77.975	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.068	-0.045	80.985	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.023	-0.019	83.295	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.932	0.983	82.740	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.903	0.958	82.766	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	180	GLN	0	0.021	0.004	86.109	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.018	0.005	87.708	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.000	0.005	86.886	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.008	0.016	90.784	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	CYS	0	-0.062	-0.044	93.078	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.024	-0.003	92.129	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-1.009	-1.006	94.497	0.010	0.010	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.907	-0.943	96.385	0.009	0.009	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.105	-0.070	98.679	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.896	-0.935	99.333	0.009	0.009	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.066	-0.030	96.409	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.001	-0.016	95.026	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.015	0.005	91.621	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.853	-0.913	93.959	0.010	0.010	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.078	-0.052	91.904	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.011	-0.026	87.925	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.047	0.034	84.274	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.810	-0.915	86.803	0.011	0.011	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.826	0.903	87.862	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.811	-0.906	83.159	0.013	0.013	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.081	-0.024	83.014	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.083	-0.085	84.125	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	CYS	0	-0.106	-0.030	86.117	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.923	-0.939	80.376	0.014	0.014	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.976	-0.973	80.807	0.014	0.014	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.934	-0.989	76.513	0.015	0.015	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.995	-0.994	72.945	0.018	0.018	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.042	0.030	74.162	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.038	-0.013	76.764	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	CYS	0	0.051	0.023	75.695	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.032	0.006	73.851	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.072	0.026	75.794	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.010	-0.020	76.439	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.873	-0.945	79.209	0.013	0.013	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.017	0.017	79.696	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.036	0.017	77.867	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.016	0.000	82.295	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.064	-0.047	85.007	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.040	0.027	83.107	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.005	-0.016	83.982	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.897	0.945	87.921	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.032	0.023	89.090	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.035	0.018	88.880	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.918	0.960	88.899	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.032	-0.002	93.963	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.059	0.027	93.219	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.825	-0.900	95.198	0.010	0.010	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.024	0.009	97.176	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	GLN	0	0.039	-0.002	99.337	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.885	0.949	96.477	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.021	-0.028	100.542	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	GLN	0	-0.044	-0.014	103.056	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.027	-0.037	104.190	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.813	-0.870	104.556	0.008	0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.029	0.023	106.510	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.045	-0.024	108.918	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	CYS	0	-0.036	-0.028	109.268	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.825	-0.895	110.170	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.029	0.013	112.010	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.002	-0.006	114.141	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.789	0.871	107.716	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.077	-0.055	115.594	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	GLN	0	0.036	0.017	117.782	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.005	0.010	117.153	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.873	0.928	113.962	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.914	-0.933	120.989	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.024	-0.028	123.479	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	TRP	0	-0.022	-0.023	119.080	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.918	-0.955	123.965	0.006	0.006	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.828	0.929	126.921	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.049	-0.027	129.078	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLN	0	-0.029	-0.013	130.253	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.050	0.028	123.017	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.030	0.000	126.251	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.813	-0.941	121.837	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.993	-0.980	121.881	0.006	0.006	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.836	-0.928	122.066	0.006	0.006	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.844	0.926	118.663	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.946	-0.976	117.323	0.007	0.007	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.095	0.051	117.357	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.019	0.014	117.311	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.010	-0.013	114.676	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.118	-0.083	113.212	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ILE	0	-0.054	-0.028	112.747	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.072	-0.004	110.801	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.006	-0.022	107.646	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	GLY	0	-0.024	-0.005	105.771	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.018	-0.025	105.193	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.993	1.014	103.037	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.060	0.022	104.224	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.793	0.900	104.675	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.054	0.030	108.658	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.992	0.989	109.434	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.935	0.967	112.501	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	ALA	0	0.008	0.012	114.008	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.070	0.021	113.055	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	GLN	0	-0.022	0.001	116.522	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.013	-0.001	118.420	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.864	-0.926	119.144	0.006	0.006	0.000	0.000	0.000	0.000
279	A	279	VAL	0	0.003	0.011	119.390	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.816	-0.916	122.252	0.006	0.006	0.000	0.000	0.000	0.000
281	A	281	ARG	1	0.872	0.941	122.985	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.030	-0.016	123.478	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.891	-0.957	125.904	0.006	0.006	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.904	-0.946	128.227	0.005	0.005	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.027	-0.015	129.643	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.894	0.947	129.020	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	287	MET	0	0.008	0.023	132.221	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	GLN	0	-0.060	-0.032	134.111	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.105	-0.053	134.367	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	MET	0	0.008	-0.007	135.720	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.959	0.996	138.245	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.828	0.902	139.843	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.025	0.003	140.741	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	ILE	0	0.038	0.025	141.276	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.896	-0.939	144.215	0.004	0.004	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.038	0.011	145.783	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.018	0.002	147.063	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.845	0.921	145.056	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	299	VAL	0	0.000	0.018	150.302	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.927	-0.968	150.505	0.004	0.004	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.019	-0.012	150.690	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.023	0.004	154.197	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	GLN	0	-0.036	0.003	156.136	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	TYR	0	0.012	-0.026	156.156	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	TRP	0	-0.040	-0.021	154.144	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.822	-0.911	160.167	0.004	0.004	0.000	0.000	0.000	0.000
307	A	307	GLN	0	-0.161	-0.056	160.757	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	CYS	0	-0.048	-0.030	162.976	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	PHE	0	-0.015	0.021	161.257	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	TYR	0	0.062	0.033	163.510	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	SER	0	-0.077	-0.060	164.776	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	GLN	0	0.067	0.005	159.983	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.793	-0.847	160.262	0.003	0.003	0.000	0.000	0.000	0.000
314	A	314	GLN	0	-0.079	-0.066	160.083	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.780	0.868	158.165	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	316	GLN	0	-0.011	-0.010	156.047	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.029	0.001	155.421	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.032	-0.005	149.581	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	ALA	0	0.022	-0.004	151.164	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	PRO	0	-0.104	-0.028	146.832	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	PHE	0	0.047	0.007	148.864	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	CYS	0	-0.008	-0.024	148.393	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	ALA	0	-0.001	0.022	143.926	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.869	-0.915	141.449	0.005	0.005	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.948	-1.012	136.374	0.005	0.005	0.000	0.000	0.000	0.000
326	A	326	TYR	0	-0.069	-0.007	136.266	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	THR	0	0.060	0.025	135.540	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.907	-0.970	133.832	0.005	0.005	0.000	0.000	0.000	0.000
329	A	329	SER	0	0.018	0.010	137.914	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.011	0.006	140.432	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	LEU	0	0.039	0.017	139.756	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	GLN	0	0.038	0.009	139.005	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.030	-0.003	143.347	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	HIS	0	-0.017	-0.023	145.760	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	ASP	-1	-0.866	-0.921	144.138	0.004	0.004	0.000	0.000	0.000	0.000
336	A	336	ALA	0	-0.045	-0.031	147.471	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	GLU	-1	-0.908	-0.946	149.301	0.004	0.004	0.000	0.000	0.000	0.000
338	A	338	ILE	0	0.052	0.022	150.014	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	VAL	0	-0.035	-0.011	149.781	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	ARG	1	0.839	0.913	152.810	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	341	LEU	0	0.012	0.007	155.228	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.957	0.979	151.991	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	343	ASN	0	-0.018	-0.014	155.658	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	TYR	0	-0.004	0.005	158.576	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	TYR	0	-0.011	-0.012	160.549	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	GLU	-1	-0.945	-0.982	160.239	0.003	0.003	0.000	0.000	0.000	0.000
347	A	347	VAL	0	-0.059	-0.024	162.210	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	HIS	0	-0.004	0.008	164.544	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.936	0.992	164.092	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	350	GLU	-1	-0.872	-0.949	166.676	0.003	0.003	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.069	-0.036	169.595	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	PHE	0	0.061	0.006	166.101	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.894	-0.942	168.132	0.003	0.003	0.000	0.000	0.000	0.000
354	A	354	GLY	0	-0.021	-0.016	170.501	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.026	-0.014	171.224	0.000	0.000	0.000	0.000	0.000	0.000
356	A	356	GLN	0	0.009	-0.001	169.924	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.928	0.967	172.297	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	358	TRP	0	-0.028	-0.001	175.111	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.836	-0.929	174.288	0.003	0.003	0.000	0.000	0.000	0.000
360	A	360	GLU	-1	-0.903	-0.932	172.169	0.003	0.003	0.000	0.000	0.000	0.000
361	A	361	THR	0	-0.116	-0.080	176.095	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	TRP	0	-0.002	0.009	179.350	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	ARG	1	0.996	1.010	177.113	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	364	LEU	0	-0.008	-0.013	178.281	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	PHE	0	-0.020	-0.018	181.317	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	LEU	0	0.022	0.016	182.103	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.888	-0.944	182.153	0.003	0.003	0.000	0.000	0.000	0.000
368	A	368	PHE	0	-0.064	-0.052	183.585	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.771	-0.856	187.088	0.003	0.003	0.000	0.000	0.000	0.000
370	A	370	ARG	1	0.820	0.913	185.842	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	371	LYS	1	0.787	0.874	185.741	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	372	ALA	0	-0.013	0.004	189.402	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	SER	0	-0.067	-0.032	191.841	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	ASH	0	-0.128	-0.057	192.166	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	PRO	0	0.076	0.044	190.545	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	ASN	0	0.011	0.015	188.923	0.000	0.000	0.000	0.000	0.000	0.000
377	A	377	ARG	1	1.018	1.011	192.372	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	378	PHE	0	0.004	0.004	191.994	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	THR	0	-0.005	-0.010	192.706	0.000	0.000	0.000	0.000	0.000	0.000
380	A	380	ASN	0	-0.015	-0.011	191.036	0.000	0.000	0.000	0.000	0.000	0.000
381	A	381	ARG	1	0.879	0.939	184.978	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	382	GLY	0	0.035	0.033	187.122	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	GLY	0	0.040	0.013	187.451	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	ASN	0	-0.028	-0.031	187.678	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	LEU	0	0.123	0.077	190.711	0.000	0.000	0.000	0.000	0.000	0.000
386	A	386	LEU	0	0.028	0.012	193.215	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	LYS	1	0.895	0.943	185.531	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	388	GLU	-1	-0.836	-0.922	187.888	0.003	0.003	0.000	0.000	0.000	0.000
389	A	389	GLU	-1	-0.870	-0.931	189.906	0.002	0.002	0.000	0.000	0.000	0.000
390	A	390	LYS	1	0.931	0.959	191.000	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	391	GLN	0	0.011	0.000	184.913	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	ARG	1	0.892	0.952	187.555	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	393	ALA	0	0.041	0.016	189.244	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	LYS	1	0.891	0.939	183.451	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	395	LEU	0	0.000	-0.002	183.072	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	GLN	0	0.057	0.033	186.367	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	LYS	1	0.903	0.948	189.075	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	398	MET	0	-0.066	-0.033	181.075	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	LEU	0	0.064	0.023	182.383	0.000	0.000	0.000	0.000	0.000	0.000
400	A	400	PRO	0	0.085	0.048	184.192	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.881	0.943	184.816	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	402	LEU	0	0.027	0.017	179.247	0.000	0.000	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.897	-0.947	180.919	0.003	0.003	0.000	0.000	0.000	0.000
404	A	404	GLU	-1	-0.860	-0.931	182.473	0.003	0.003	0.000	0.000	0.000	0.000
405	A	405	GLU	-1	-0.968	-0.975	178.107	0.003	0.003	0.000	0.000	0.000	0.000
406	A	406	LEU	0	-0.026	-0.035	175.865	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	LYS	1	0.820	0.907	177.971	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	408	ALA	0	0.037	0.030	180.007	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	ARG	1	0.904	0.953	173.203	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	410	ILE	0	0.005	0.005	174.619	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	GLU	-1	-0.952	-0.957	175.207	0.003	0.003	0.000	0.000	0.000	0.000
412	A	412	LEU	0	-0.030	-0.026	174.336	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	TRP	0	-0.061	-0.026	167.199	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	GLU	-1	-0.939	-1.008	171.538	0.003	0.003	0.000	0.000	0.000	0.000
415	A	415	GLN	0	-0.116	-0.035	173.288	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	GLU	-1	-0.907	-0.949	171.106	0.003	0.003	0.000	0.000	0.000	0.000
417	A	417	HIS	0	-0.042	-0.004	164.053	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	SER	0	-0.011	-0.020	167.344	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	LYS	1	0.956	0.996	168.886	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	420	ALA	0	0.012	-0.012	170.378	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	PHE	0	0.064	0.024	167.992	0.000	0.000	0.000	0.000	0.000	0.000
422	A	422	MET	0	-0.070	-0.035	167.952	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	VAL	0	0.030	0.025	169.369	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	ASN	0	-0.014	-0.013	169.423	0.000	0.000	0.000	0.000	0.000	0.000
425	A	425	GLY	0	0.046	0.033	170.587	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	GLN	0	0.010	0.000	172.198	0.000	0.000	0.000	0.000	0.000	0.000
427	A	427	LYS	1	0.813	0.882	174.326	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	428	PHE	0	0.082	0.057	173.989	0.000	0.000	0.000	0.000	0.000	0.000
429	A	429	MET	0	0.010	0.003	175.898	0.000	0.000	0.000	0.000	0.000	0.000
430	A	430	GLU	-1	-0.851	-0.908	178.840	0.003	0.003	0.000	0.000	0.000	0.000
431	A	431	TYR	0	0.036	0.025	176.378	0.000	0.000	0.000	0.000	0.000	0.000
432	A	432	VAL	0	0.032	0.008	179.047	0.000	0.000	0.000	0.000	0.000	0.000
433	A	433	ALA	0	-0.013	-0.019	181.382	0.000	0.000	0.000	0.000	0.000	0.000
434	A	434	GLU	-1	-0.876	-0.920	180.971	0.003	0.003	0.000	0.000	0.000	0.000
435	A	435	GLN	0	-0.020	-0.017	180.087	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	TRP	0	-0.049	-0.046	183.483	0.000	0.000	0.000	0.000	0.000	0.000
437	A	437	GLU	-1	-0.912	-0.941	186.351	0.003	0.003	0.000	0.000	0.000	0.000
438	A	438	MET	0	0.018	0.009	183.553	0.000	0.000	0.000	0.000	0.000	0.000
439	A	439	HIS	0	0.049	0.026	187.049	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	ARG	1	0.928	0.964	188.582	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	441	LEU	0	0.023	0.015	189.079	0.000	0.000	0.000	0.000	0.000	0.000
442	A	442	GLU	-1	-0.830	-0.903	188.169	0.003	0.003	0.000	0.000	0.000	0.000
443	A	443	LYS	1	0.746	0.855	191.506	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	444	GLU	-1	-0.775	-0.859	194.557	0.002	0.002	0.000	0.000	0.000	0.000
445	A	445	ARG	1	0.871	0.902	193.709	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	446	ALA	0	0.046	0.013	195.262	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	LYS	1	0.736	0.858	197.022	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	448	GLN	0	-0.086	-0.041	198.438	0.000	0.000	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.848	-0.881	197.613	0.002	0.002	0.000	0.000	0.000	0.000
450	A	450	ARG	1	0.774	0.877	198.656	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	451	NME	0	0.042	0.034	203.006	0.000	0.000	0.000	0.000	0.000	0.000

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