FMO DATABASE

FMODB ID: 2NVGR

Calculation Name: 1EA9-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EA9

Chain ID: C

ChEMBL ID:

UniProt ID: Q59226

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	583
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13542217.257021
FMO2-HF: Nuclear repulsion	13305543.367615
FMO2-HF: Total energy	-236673.889406
FMO2-MP2: Total energy	-237369.909663

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(C:1:MET)

Summations of interaction energy for fragment #1(C: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.
-23.203	-10.353	15.276	-8.22	-19.903	-0.052

Interaction energy analysis for fragmet #1(C:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.019

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	C	3	LEU	0	0.055	0.029	2.948	-3.179	-0.685	0.128	-0.826	-1.796	0.001
4	C	4	GLU	-1	-0.941	-0.964	4.941	0.999	1.224	-0.001	-0.024	-0.200	0.000
5	C	5	ALA	0	-0.027	-0.004	6.674	0.050	0.050	0.000	0.000	0.000	0.000
6	C	6	VAL	0	0.012	-0.012	5.557	0.027	0.027	0.000	0.000	0.000	0.000
7	C	7	TYR	0	-0.040	-0.018	8.300	-0.023	-0.023	0.000	0.000	0.000	0.000
8	C	8	HIS	0	0.037	0.013	11.898	0.000	0.000	0.000	0.000	0.000	0.000
9	C	9	ARG	1	0.933	0.980	14.341	-0.164	-0.164	0.000	0.000	0.000	0.000
10	C	10	PRO	0	0.029	0.000	18.023	-0.010	-0.010	0.000	0.000	0.000	0.000
11	C	11	ARG	1	0.878	0.939	20.643	-0.113	-0.113	0.000	0.000	0.000	0.000
12	C	12	LYS	1	0.910	0.947	21.789	-0.083	-0.083	0.000	0.000	0.000	0.000
13	C	13	ASN	0	-0.048	-0.020	18.641	-0.002	-0.002	0.000	0.000	0.000	0.000
14	C	14	PHE	0	-0.072	-0.049	13.935	0.005	0.005	0.000	0.000	0.000	0.000
15	C	15	SER	0	0.005	0.011	18.028	0.012	0.012	0.000	0.000	0.000	0.000
16	C	16	TYR	0	-0.023	0.009	20.541	-0.007	-0.007	0.000	0.000	0.000	0.000
17	C	17	ALA	0	0.050	0.026	23.923	0.000	0.000	0.000	0.000	0.000	0.000
18	C	18	TYR	0	-0.080	-0.066	26.142	-0.002	-0.002	0.000	0.000	0.000	0.000
19	C	19	ASN	0	0.071	0.021	27.873	-0.002	-0.002	0.000	0.000	0.000	0.000
20	C	20	GLY	0	0.026	0.010	29.846	0.004	0.004	0.000	0.000	0.000	0.000
21	C	21	THR	0	-0.032	-0.040	29.264	-0.005	-0.005	0.000	0.000	0.000	0.000
22	C	22	THR	0	0.011	0.008	25.215	-0.001	-0.001	0.000	0.000	0.000	0.000
23	C	23	VAL	0	-0.065	-0.046	21.791	0.002	0.002	0.000	0.000	0.000	0.000
24	C	24	HIS	0	0.005	0.025	20.802	0.003	0.003	0.000	0.000	0.000	0.000
25	C	25	LEU	0	-0.042	-0.032	15.903	0.010	0.010	0.000	0.000	0.000	0.000
26	C	26	ARG	1	0.922	0.994	15.637	-0.095	-0.095	0.000	0.000	0.000	0.000
27	C	27	ILE	0	-0.027	-0.012	9.277	0.031	0.031	0.000	0.000	0.000	0.000
28	C	28	ARG	1	0.905	0.966	10.653	-0.221	-0.221	0.000	0.000	0.000	0.000
29	C	29	THR	0	0.051	0.002	5.575	0.142	0.142	0.000	0.000	0.000	0.000
30	C	30	LYS	1	0.841	0.931	6.043	-0.293	-0.293	0.000	0.000	0.000	0.000
31	C	31	LYS	1	0.823	0.930	7.991	-0.069	-0.069	0.000	0.000	0.000	0.000
32	C	32	ASP	-1	-0.790	-0.896	9.343	-0.135	-0.135	0.000	0.000	0.000	0.000
33	C	33	ASP	-1	-0.881	-0.910	2.926	-3.082	-1.879	0.272	-0.684	-0.790	-0.007
34	C	34	MET	0	0.000	-0.014	2.380	-1.116	-2.225	5.284	-0.956	-3.219	0.006
35	C	35	THR	0	-0.028	0.033	5.034	-0.051	-0.051	0.000	0.000	0.000	0.000
36	C	36	ALA	0	0.009	0.004	6.078	0.059	0.059	0.000	0.000	0.000	0.000
37	C	37	VAL	0	0.032	0.017	6.392	0.488	0.488	0.000	0.000	0.000	0.000
38	C	38	TYR	0	-0.027	0.013	8.547	-0.157	-0.157	0.000	0.000	0.000	0.000
39	C	39	ALA	0	0.065	0.010	10.590	0.122	0.122	0.000	0.000	0.000	0.000
40	C	40	LEU	0	-0.046	0.016	12.342	-0.058	-0.058	0.000	0.000	0.000	0.000
41	C	41	ALA	0	0.031	0.005	14.148	0.028	0.028	0.000	0.000	0.000	0.000
42	C	42	GLY	0	0.116	0.052	17.749	-0.022	-0.022	0.000	0.000	0.000	0.000
43	C	43	ASP	-1	-0.735	-0.848	21.268	0.035	0.035	0.000	0.000	0.000	0.000
44	C	44	LYS	1	0.850	0.913	23.217	-0.061	-0.061	0.000	0.000	0.000	0.000
45	C	45	TYR	0	-0.060	-0.022	24.214	0.000	0.000	0.000	0.000	0.000	0.000
46	C	46	MET	0	-0.004	0.011	26.239	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	47	TRP	0	0.065	0.029	16.632	0.003	0.003	0.000	0.000	0.000	0.000
48	C	48	ASP	-1	-0.842	-0.926	22.167	-0.029	-0.029	0.000	0.000	0.000	0.000
49	C	49	HIS	0	-0.117	-0.085	23.141	-0.003	-0.003	0.000	0.000	0.000	0.000
50	C	50	THR	0	-0.074	-0.048	23.275	0.004	0.004	0.000	0.000	0.000	0.000
51	C	51	MET	0	-0.046	0.011	17.983	0.005	0.005	0.000	0.000	0.000	0.000
52	C	52	GLU	-1	-0.940	-0.968	18.400	-0.025	-0.025	0.000	0.000	0.000	0.000
53	C	53	TYR	0	-0.033	-0.035	10.613	0.014	0.014	0.000	0.000	0.000	0.000
54	C	54	VAL	0	0.046	0.012	14.981	-0.020	-0.020	0.000	0.000	0.000	0.000
55	C	55	PRO	0	-0.008	-0.017	13.483	0.045	0.045	0.000	0.000	0.000	0.000
56	C	56	MET	0	-0.012	0.030	11.327	-0.017	-0.017	0.000	0.000	0.000	0.000
57	C	57	THR	0	-0.025	-0.014	13.125	-0.029	-0.029	0.000	0.000	0.000	0.000
58	C	58	LYS	1	0.766	0.894	11.345	0.158	0.158	0.000	0.000	0.000	0.000
59	C	59	LEU	0	-0.009	-0.010	14.552	-0.016	-0.016	0.000	0.000	0.000	0.000
60	C	60	ALA	0	0.009	0.002	15.966	-0.008	-0.008	0.000	0.000	0.000	0.000
61	C	61	THR	0	-0.018	-0.035	13.448	0.008	0.008	0.000	0.000	0.000	0.000
62	C	62	ASP	-1	-0.798	-0.866	15.519	0.078	0.078	0.000	0.000	0.000	0.000
63	C	63	GLU	-1	-0.807	-0.905	16.068	0.064	0.064	0.000	0.000	0.000	0.000
64	C	64	LEU	0	-0.045	-0.040	12.659	-0.014	-0.014	0.000	0.000	0.000	0.000
65	C	65	PHE	0	-0.078	-0.066	10.249	0.001	0.001	0.000	0.000	0.000	0.000
66	C	66	ASP	-1	-0.734	-0.817	9.154	-0.109	-0.109	0.000	0.000	0.000	0.000
67	C	67	TYR	0	-0.057	-0.050	10.776	0.072	0.072	0.000	0.000	0.000	0.000
68	C	68	TRP	0	-0.031	-0.040	7.879	0.062	0.062	0.000	0.000	0.000	0.000
69	C	69	GLU	-1	-0.842	-0.899	13.815	0.051	0.051	0.000	0.000	0.000	0.000
70	C	70	CYS	0	0.019	-0.022	15.621	0.023	0.023	0.000	0.000	0.000	0.000
71	C	71	GLU	-1	-0.863	-0.906	17.831	0.029	0.029	0.000	0.000	0.000	0.000
72	C	72	VAL	0	0.029	0.007	20.102	-0.008	-0.008	0.000	0.000	0.000	0.000
73	C	73	THR	0	0.027	0.016	22.160	0.002	0.002	0.000	0.000	0.000	0.000
74	C	74	PRO	0	-0.052	-0.015	23.544	-0.007	-0.007	0.000	0.000	0.000	0.000
75	C	75	PRO	0	0.058	0.032	24.715	-0.002	-0.002	0.000	0.000	0.000	0.000
76	C	76	TYR	0	-0.055	-0.031	27.652	-0.003	-0.003	0.000	0.000	0.000	0.000
77	C	77	ARG	1	0.946	0.976	28.924	-0.015	-0.015	0.000	0.000	0.000	0.000
78	C	78	ARG	1	0.857	0.905	26.737	-0.022	-0.022	0.000	0.000	0.000	0.000
79	C	79	VAL	0	0.004	0.003	20.370	-0.004	-0.004	0.000	0.000	0.000	0.000
80	C	80	LYS	1	0.787	0.936	20.048	-0.082	-0.082	0.000	0.000	0.000	0.000
81	C	81	TYR	0	-0.049	-0.062	15.220	-0.031	-0.031	0.000	0.000	0.000	0.000
82	C	82	GLY	0	0.070	0.033	12.909	0.003	0.003	0.000	0.000	0.000	0.000
83	C	83	PHE	0	-0.032	-0.025	9.350	-0.007	-0.007	0.000	0.000	0.000	0.000
84	C	84	LEU	0	-0.066	-0.025	5.664	-0.006	-0.006	0.000	0.000	0.000	0.000
85	C	85	LEU	0	-0.002	-0.004	3.472	-1.195	-0.439	0.287	-0.255	-0.788	0.002
86	C	86	GLN	0	-0.001	-0.014	2.948	-2.303	-0.394	1.104	-1.169	-1.844	-0.014
87	C	87	GLN	0	0.025	-0.021	2.238	-1.940	-0.588	4.732	-1.449	-4.635	-0.009
88	C	88	GLY	0	0.023	0.025	3.386	-0.436	-0.461	-0.003	0.237	-0.208	0.000
89	C	89	HIS	0	-0.028	-0.023	6.325	0.294	0.294	0.000	0.000	0.000	0.000
90	C	90	GLU	-1	-0.921	-0.939	2.482	-10.929	-7.450	1.812	-2.047	-3.243	-0.022
91	C	91	LYS	1	0.935	0.953	2.774	-0.922	-0.232	1.450	-0.695	-1.445	-0.008
92	C	92	ARG	1	0.890	0.929	3.009	0.029	1.645	0.211	-0.329	-1.498	-0.001
93	C	93	TRP	0	0.062	0.031	4.253	0.762	1.022	0.000	-0.023	-0.237	0.000
94	C	94	MET	0	-0.077	-0.026	7.315	-0.019	-0.019	0.000	0.000	0.000	0.000
95	C	95	THR	0	-0.043	-0.035	9.484	-0.142	-0.142	0.000	0.000	0.000	0.000
96	C	96	GLU	-1	-0.894	-0.954	13.192	0.194	0.194	0.000	0.000	0.000	0.000
97	C	97	TYR	0	-0.110	-0.055	15.295	-0.019	-0.019	0.000	0.000	0.000	0.000
98	C	98	ASP	-1	-0.825	-0.906	12.258	0.215	0.215	0.000	0.000	0.000	0.000
99	C	99	PHE	0	-0.013	-0.006	6.621	0.055	0.055	0.000	0.000	0.000	0.000
100	C	100	LEU	0	0.021	0.014	9.200	-0.126	-0.126	0.000	0.000	0.000	0.000
101	C	101	THR	0	0.018	-0.008	7.599	-0.015	-0.015	0.000	0.000	0.000	0.000
102	C	102	GLU	-1	-1.014	-0.997	8.689	-0.380	-0.380	0.000	0.000	0.000	0.000
103	C	103	PRO	0	-0.012	-0.011	11.056	0.066	0.066	0.000	0.000	0.000	0.000
104	C	104	PRO	0	0.016	-0.001	11.318	0.002	0.002	0.000	0.000	0.000	0.000
105	C	105	ALA	0	-0.002	0.018	14.444	-0.006	-0.006	0.000	0.000	0.000	0.000
106	C	106	ASN	0	-0.044	-0.033	17.966	0.000	0.000	0.000	0.000	0.000	0.000
107	C	107	PRO	0	0.033	0.016	18.638	0.015	0.015	0.000	0.000	0.000	0.000
108	C	108	ASP	-1	-0.824	-0.925	19.693	0.055	0.055	0.000	0.000	0.000	0.000
109	C	109	ARG	1	0.842	0.927	16.968	-0.104	-0.104	0.000	0.000	0.000	0.000
110	C	110	LEU	0	-0.039	-0.002	14.532	0.035	0.035	0.000	0.000	0.000	0.000
111	C	111	PHE	0	0.070	0.028	12.514	-0.021	-0.021	0.000	0.000	0.000	0.000
112	C	112	GLU	-1	-0.763	-0.883	17.923	0.054	0.054	0.000	0.000	0.000	0.000
113	C	113	TYR	0	-0.052	-0.005	21.307	0.005	0.005	0.000	0.000	0.000	0.000
114	C	114	PRO	0	-0.045	-0.031	23.612	-0.009	-0.009	0.000	0.000	0.000	0.000
115	C	115	PHE	0	0.014	-0.004	27.015	-0.006	-0.006	0.000	0.000	0.000	0.000
116	C	116	ILE	0	-0.034	0.007	26.733	0.002	0.002	0.000	0.000	0.000	0.000
117	C	117	ASN	0	-0.003	0.003	29.934	-0.003	-0.003	0.000	0.000	0.000	0.000
118	C	118	PRO	0	0.004	-0.015	33.190	0.002	0.002	0.000	0.000	0.000	0.000
119	C	119	VAL	0	-0.055	-0.022	34.799	-0.002	-0.002	0.000	0.000	0.000	0.000
120	C	120	ASP	-1	-0.883	-0.951	32.022	0.046	0.046	0.000	0.000	0.000	0.000
121	C	121	VAL	0	-0.070	-0.022	30.733	0.003	0.003	0.000	0.000	0.000	0.000
122	C	122	PHE	0	0.026	0.020	29.404	-0.003	-0.003	0.000	0.000	0.000	0.000
123	C	123	GLN	0	-0.060	-0.035	32.430	-0.003	-0.003	0.000	0.000	0.000	0.000
124	C	124	PRO	0	0.008	0.023	32.852	-0.002	-0.002	0.000	0.000	0.000	0.000
125	C	125	PRO	0	0.027	-0.003	36.028	-0.001	-0.001	0.000	0.000	0.000	0.000
126	C	126	ALA	0	0.018	0.013	36.954	0.000	0.000	0.000	0.000	0.000	0.000
127	C	127	TRP	0	-0.017	-0.009	37.919	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	128	VAL	0	0.001	-0.011	36.526	-0.001	-0.001	0.000	0.000	0.000	0.000
129	C	129	LYS	1	0.841	0.917	32.847	-0.019	-0.019	0.000	0.000	0.000	0.000
130	C	130	ASP	-1	-0.873	-0.918	37.308	0.010	0.010	0.000	0.000	0.000	0.000
131	C	131	ALA	0	-0.022	0.013	40.441	-0.001	-0.001	0.000	0.000	0.000	0.000
132	C	132	ILE	0	-0.017	-0.031	40.044	0.001	0.001	0.000	0.000	0.000	0.000
133	C	133	PHE	0	0.003	-0.008	41.284	0.000	0.000	0.000	0.000	0.000	0.000
134	C	134	TYR	0	0.000	-0.053	43.186	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	135	GLN	0	-0.017	-0.008	43.011	0.001	0.001	0.000	0.000	0.000	0.000
136	C	136	ILE	0	0.022	0.015	46.132	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	137	PHE	0	0.016	0.008	49.665	0.001	0.001	0.000	0.000	0.000	0.000
138	C	138	PRO	0	-0.040	-0.021	51.377	-0.001	-0.001	0.000	0.000	0.000	0.000
139	C	139	GLU	-1	-0.780	-0.872	54.602	0.018	0.018	0.000	0.000	0.000	0.000
140	C	140	ARG	1	0.808	0.926	54.037	-0.020	-0.020	0.000	0.000	0.000	0.000
141	C	141	PHE	0	0.035	0.023	53.268	0.000	0.000	0.000	0.000	0.000	0.000
142	C	142	ALA	0	-0.016	-0.005	56.226	-0.001	-0.001	0.000	0.000	0.000	0.000
143	C	143	ASN	0	0.052	0.021	59.529	0.000	0.000	0.000	0.000	0.000	0.000
144	C	144	GLY	0	-0.046	0.005	62.825	0.000	0.000	0.000	0.000	0.000	0.000
145	C	145	ASP	-1	-0.872	-0.927	64.926	0.011	0.011	0.000	0.000	0.000	0.000
146	C	146	THR	0	-0.037	-0.022	66.608	0.000	0.000	0.000	0.000	0.000	0.000
147	C	147	ARG	1	0.788	0.884	68.851	-0.011	-0.011	0.000	0.000	0.000	0.000
148	C	148	ASN	0	0.019	0.021	64.342	0.000	0.000	0.000	0.000	0.000	0.000
149	C	149	ASP	-1	-0.853	-0.931	64.241	0.016	0.016	0.000	0.000	0.000	0.000
150	C	150	PRO	0	-0.086	-0.050	67.315	0.000	0.000	0.000	0.000	0.000	0.000
151	C	151	GLU	-1	-0.953	-0.985	64.307	0.017	0.017	0.000	0.000	0.000	0.000
152	C	152	GLY	0	-0.017	-0.010	64.551	0.000	0.000	0.000	0.000	0.000	0.000
153	C	153	THR	0	0.026	0.033	65.031	0.000	0.000	0.000	0.000	0.000	0.000
154	C	154	LEU	0	0.008	-0.014	61.336	0.000	0.000	0.000	0.000	0.000	0.000
155	C	155	PRO	0	-0.005	-0.006	59.175	0.000	0.000	0.000	0.000	0.000	0.000
156	C	156	TRP	0	0.044	0.017	59.439	0.000	0.000	0.000	0.000	0.000	0.000
157	C	157	GLY	0	0.000	0.004	58.881	0.000	0.000	0.000	0.000	0.000	0.000
158	C	158	SER	0	-0.036	-0.026	57.450	0.000	0.000	0.000	0.000	0.000	0.000
159	C	159	ALA	0	0.050	0.030	54.456	0.000	0.000	0.000	0.000	0.000	0.000
160	C	160	ASP	-1	-0.892	-0.934	53.863	0.021	0.021	0.000	0.000	0.000	0.000
161	C	161	PRO	0	-0.083	-0.039	54.027	-0.001	-0.001	0.000	0.000	0.000	0.000
162	C	162	THR	0	-0.001	-0.002	54.848	0.000	0.000	0.000	0.000	0.000	0.000
163	C	163	PRO	0	0.069	0.057	55.465	0.001	0.001	0.000	0.000	0.000	0.000
164	C	164	SER	0	0.006	-0.010	54.967	0.000	0.000	0.000	0.000	0.000	0.000
165	C	165	CYS	0	-0.090	-0.056	56.693	0.000	0.000	0.000	0.000	0.000	0.000
166	C	166	PHE	0	0.005	0.001	59.995	0.000	0.000	0.000	0.000	0.000	0.000
167	C	167	PHE	0	-0.027	-0.007	58.416	0.000	0.000	0.000	0.000	0.000	0.000
168	C	168	GLY	0	0.041	0.016	61.403	0.000	0.000	0.000	0.000	0.000	0.000
169	C	169	GLY	0	-0.044	-0.019	58.893	-0.001	-0.001	0.000	0.000	0.000	0.000
170	C	170	ASP	-1	-0.716	-0.893	59.874	0.013	0.013	0.000	0.000	0.000	0.000
171	C	171	LEU	0	0.002	0.002	56.243	0.000	0.000	0.000	0.000	0.000	0.000
172	C	172	GLN	0	0.015	-0.013	59.195	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	173	GLY	0	0.054	0.007	60.772	0.000	0.000	0.000	0.000	0.000	0.000
174	C	174	VAL	0	-0.068	-0.041	54.653	0.000	0.000	0.000	0.000	0.000	0.000
175	C	175	ILE	0	-0.060	-0.026	57.852	0.000	0.000	0.000	0.000	0.000	0.000
176	C	176	ASP	-1	-0.852	-0.892	60.077	0.010	0.010	0.000	0.000	0.000	0.000
177	C	177	HIS	1	0.793	0.904	58.069	-0.011	-0.011	0.000	0.000	0.000	0.000
178	C	178	LEU	0	0.108	0.041	54.798	0.000	0.000	0.000	0.000	0.000	0.000
179	C	179	ASP	-1	-0.871	-0.925	56.038	0.007	0.007	0.000	0.000	0.000	0.000
180	C	180	HIS	0	0.010	0.001	53.776	-0.001	-0.001	0.000	0.000	0.000	0.000
181	C	181	LEU	0	0.030	0.028	51.352	0.000	0.000	0.000	0.000	0.000	0.000
182	C	182	SER	0	-0.013	-0.003	52.222	0.000	0.000	0.000	0.000	0.000	0.000
183	C	183	LYS	1	0.841	0.935	53.628	-0.009	-0.009	0.000	0.000	0.000	0.000
184	C	184	LEU	0	-0.079	-0.039	48.049	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	185	GLY	0	-0.039	-0.022	49.432	0.000	0.000	0.000	0.000	0.000	0.000
186	C	186	VAL	0	-0.005	-0.001	46.875	0.000	0.000	0.000	0.000	0.000	0.000
187	C	187	ASN	0	-0.041	-0.018	44.637	-0.001	-0.001	0.000	0.000	0.000	0.000
188	C	188	ALA	0	0.026	0.031	44.234	0.000	0.000	0.000	0.000	0.000	0.000
189	C	189	VAL	0	0.009	0.012	46.366	0.000	0.000	0.000	0.000	0.000	0.000
190	C	190	TYR	0	-0.045	-0.037	43.830	0.001	0.001	0.000	0.000	0.000	0.000
191	C	191	PHE	0	0.019	0.003	46.368	0.000	0.000	0.000	0.000	0.000	0.000
192	C	192	THR	0	0.000	-0.009	47.339	0.001	0.001	0.000	0.000	0.000	0.000
193	C	193	PRO	0	-0.086	-0.024	48.554	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	194	LEU	0	0.023	-0.014	51.021	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	195	PHE	0	-0.007	-0.004	51.062	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	196	LYS	1	0.835	0.883	55.829	-0.017	-0.017	0.000	0.000	0.000	0.000
197	C	197	ALA	0	0.017	0.041	55.751	0.001	0.001	0.000	0.000	0.000	0.000
198	C	198	THR	0	-0.085	-0.065	57.860	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	199	THR	0	0.006	-0.009	55.152	0.000	0.000	0.000	0.000	0.000	0.000
200	C	200	ASN	0	-0.018	-0.009	55.003	0.001	0.001	0.000	0.000	0.000	0.000
201	C	201	HIS	0	0.050	0.029	51.160	0.000	0.000	0.000	0.000	0.000	0.000
202	C	202	LYS	1	0.847	0.911	53.084	-0.019	-0.019	0.000	0.000	0.000	0.000
203	C	203	TYR	0	-0.031	-0.053	46.575	0.000	0.000	0.000	0.000	0.000	0.000
204	C	204	ASP	-1	-0.830	-0.887	51.169	0.024	0.024	0.000	0.000	0.000	0.000
205	C	205	THR	0	-0.061	-0.024	52.027	-0.001	-0.001	0.000	0.000	0.000	0.000
206	C	206	GLU	-1	-0.787	-0.903	54.820	0.019	0.019	0.000	0.000	0.000	0.000
207	C	207	ASP	-1	-0.840	-0.962	57.859	0.019	0.019	0.000	0.000	0.000	0.000
208	C	208	TYR	0	-0.060	-0.040	50.155	0.000	0.000	0.000	0.000	0.000	0.000
209	C	209	PHE	0	-0.055	-0.030	55.126	0.000	0.000	0.000	0.000	0.000	0.000
210	C	210	GLN	0	0.004	0.004	57.879	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	211	ILE	0	-0.004	0.031	56.719	0.001	0.001	0.000	0.000	0.000	0.000
212	C	212	ASP	-1	-0.798	-0.893	58.793	0.017	0.017	0.000	0.000	0.000	0.000
213	C	213	PRO	0	0.016	-0.011	60.691	0.000	0.000	0.000	0.000	0.000	0.000
214	C	214	GLN	0	-0.019	0.008	61.294	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	215	PHE	0	-0.048	-0.020	55.707	0.000	0.000	0.000	0.000	0.000	0.000
216	C	216	GLY	0	0.047	0.023	61.336	-0.001	-0.001	0.000	0.000	0.000	0.000
217	C	217	ASP	-1	-0.889	-0.940	62.420	0.013	0.013	0.000	0.000	0.000	0.000
218	C	218	LYS	1	0.888	0.916	59.905	-0.013	-0.013	0.000	0.000	0.000	0.000
219	C	219	ASP	-1	-0.821	-0.876	60.309	0.012	0.012	0.000	0.000	0.000	0.000
220	C	220	THR	0	0.015	0.001	61.574	0.000	0.000	0.000	0.000	0.000	0.000
221	C	221	LEU	0	0.084	0.037	54.586	0.000	0.000	0.000	0.000	0.000	0.000
222	C	222	LYS	1	0.860	0.913	57.730	-0.012	-0.012	0.000	0.000	0.000	0.000
223	C	223	LYS	1	0.855	0.940	58.723	-0.010	-0.010	0.000	0.000	0.000	0.000
224	C	224	LEU	0	-0.016	-0.009	55.267	0.000	0.000	0.000	0.000	0.000	0.000
225	C	225	VAL	0	0.002	-0.007	53.392	0.000	0.000	0.000	0.000	0.000	0.000
226	C	226	ASP	-1	-0.836	-0.903	55.474	0.011	0.011	0.000	0.000	0.000	0.000
227	C	227	LEU	0	0.006	0.006	57.533	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	228	CYS	0	-0.022	-0.015	52.556	0.000	0.000	0.000	0.000	0.000	0.000
229	C	229	HIS	0	-0.045	-0.049	50.363	-0.001	-0.001	0.000	0.000	0.000	0.000
230	C	230	GLU	-1	-0.962	-0.964	53.712	0.007	0.007	0.000	0.000	0.000	0.000
231	C	231	ARG	1	0.680	0.817	54.273	-0.009	-0.009	0.000	0.000	0.000	0.000
232	C	232	GLY	0	-0.003	0.006	51.149	0.000	0.000	0.000	0.000	0.000	0.000
233	C	233	ILE	0	-0.091	-0.050	48.846	0.000	0.000	0.000	0.000	0.000	0.000
234	C	234	ARG	1	0.822	0.914	45.359	-0.016	-0.016	0.000	0.000	0.000	0.000
235	C	235	VAL	0	0.013	-0.009	48.135	0.000	0.000	0.000	0.000	0.000	0.000
236	C	236	LEU	0	-0.043	0.005	42.403	0.001	0.001	0.000	0.000	0.000	0.000
237	C	237	LEU	0	0.065	0.035	47.023	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	238	ASP	-1	-0.692	-0.819	45.393	0.030	0.030	0.000	0.000	0.000	0.000
239	C	239	ALA	0	-0.007	0.003	45.037	-0.001	-0.001	0.000	0.000	0.000	0.000
240	C	240	VAL	0	-0.009	0.022	45.736	0.001	0.001	0.000	0.000	0.000	0.000
241	C	241	PHE	0	-0.038	-0.040	45.424	-0.001	-0.001	0.000	0.000	0.000	0.000
242	C	242	ASN	0	0.022	0.022	43.660	0.001	0.001	0.000	0.000	0.000	0.000
243	C	243	HIS	0	0.021	0.014	45.071	0.001	0.001	0.000	0.000	0.000	0.000
244	C	244	SER	0	0.005	0.001	49.066	-0.001	-0.001	0.000	0.000	0.000	0.000
245	C	245	GLY	0	0.071	0.034	52.711	0.000	0.000	0.000	0.000	0.000	0.000
246	C	246	ARG	1	0.853	0.932	55.217	-0.024	-0.024	0.000	0.000	0.000	0.000
247	C	247	THR	0	-0.033	-0.018	57.680	0.000	0.000	0.000	0.000	0.000	0.000
248	C	248	PHE	0	0.072	0.037	55.208	0.000	0.000	0.000	0.000	0.000	0.000
249	C	249	PRO	0	0.004	-0.003	58.569	0.000	0.000	0.000	0.000	0.000	0.000
250	C	250	PRO	0	-0.022	-0.006	57.388	0.000	0.000	0.000	0.000	0.000	0.000
251	C	251	PHE	0	0.020	0.015	56.379	0.000	0.000	0.000	0.000	0.000	0.000
252	C	252	VAL	0	0.037	0.016	58.726	0.000	0.000	0.000	0.000	0.000	0.000
253	C	253	ASP	-1	-0.865	-0.930	61.898	0.021	0.021	0.000	0.000	0.000	0.000
254	C	254	VAL	0	0.044	0.004	57.969	0.000	0.000	0.000	0.000	0.000	0.000
255	C	255	LEU	0	-0.016	0.008	59.542	0.000	0.000	0.000	0.000	0.000	0.000
256	C	256	LYS	1	0.831	0.904	62.400	-0.019	-0.019	0.000	0.000	0.000	0.000
257	C	257	ASN	0	-0.061	-0.044	64.617	-0.001	-0.001	0.000	0.000	0.000	0.000
258	C	258	GLY	0	-0.009	0.014	62.798	0.000	0.000	0.000	0.000	0.000	0.000
259	C	259	GLU	-1	-0.952	-0.954	61.641	0.024	0.024	0.000	0.000	0.000	0.000
260	C	260	LYS	1	0.909	0.936	62.259	-0.019	-0.019	0.000	0.000	0.000	0.000
261	C	261	SER	0	0.031	0.020	61.385	-0.001	-0.001	0.000	0.000	0.000	0.000
262	C	262	LYS	1	0.921	0.966	61.748	-0.019	-0.019	0.000	0.000	0.000	0.000
263	C	263	TYR	0	-0.043	-0.020	58.248	0.000	0.000	0.000	0.000	0.000	0.000
264	C	264	LYS	1	0.894	0.947	55.814	-0.027	-0.027	0.000	0.000	0.000	0.000
265	C	265	ASP	-1	-0.857	-0.931	53.336	0.030	0.030	0.000	0.000	0.000	0.000
266	C	266	TRP	0	-0.002	0.005	52.664	0.001	0.001	0.000	0.000	0.000	0.000
267	C	267	PHE	0	-0.006	0.009	51.398	0.000	0.000	0.000	0.000	0.000	0.000
268	C	268	HIS	0	0.045	0.014	46.729	0.001	0.001	0.000	0.000	0.000	0.000
269	C	269	ILE	0	-0.008	0.003	51.160	0.000	0.000	0.000	0.000	0.000	0.000
270	C	270	ARG	1	0.836	0.906	47.262	-0.036	-0.036	0.000	0.000	0.000	0.000
271	C	271	SER	0	-0.029	-0.019	53.411	0.000	0.000	0.000	0.000	0.000	0.000
272	C	272	LEU	0	-0.029	0.001	56.964	-0.001	-0.001	0.000	0.000	0.000	0.000
273	C	273	PRO	0	0.014	0.015	60.196	-0.001	-0.001	0.000	0.000	0.000	0.000
274	C	274	LEU	0	-0.004	-0.019	57.631	0.001	0.001	0.000	0.000	0.000	0.000
275	C	275	GLU	-1	-0.949	-0.977	59.495	0.024	0.024	0.000	0.000	0.000	0.000
276	C	276	VAL	0	0.001	-0.012	55.223	0.001	0.001	0.000	0.000	0.000	0.000
277	C	277	VAL	0	-0.046	-0.048	57.736	0.000	0.000	0.000	0.000	0.000	0.000
278	C	278	ASP	-1	-0.912	-0.940	57.033	0.029	0.029	0.000	0.000	0.000	0.000
279	C	279	GLY	0	-0.041	0.007	55.428	0.001	0.001	0.000	0.000	0.000	0.000
280	C	280	ILE	0	0.024	-0.008	49.808	0.001	0.001	0.000	0.000	0.000	0.000
281	C	281	PRO	0	0.031	0.009	51.214	-0.001	-0.001	0.000	0.000	0.000	0.000
282	C	282	THR	0	-0.046	0.032	52.266	0.002	0.002	0.000	0.000	0.000	0.000
283	C	283	TYR	0	-0.052	-0.057	52.245	0.000	0.000	0.000	0.000	0.000	0.000
284	C	284	ASP	-1	-0.848	-0.924	46.762	0.039	0.039	0.000	0.000	0.000	0.000
285	C	285	THR	0	-0.010	0.017	48.458	-0.001	-0.001	0.000	0.000	0.000	0.000
286	C	286	PHE	0	0.009	-0.007	43.339	0.001	0.001	0.000	0.000	0.000	0.000
287	C	287	ALA	0	0.008	0.038	44.910	0.001	0.001	0.000	0.000	0.000	0.000
288	C	288	PHE	0	-0.039	-0.059	45.040	0.001	0.001	0.000	0.000	0.000	0.000
289	C	289	GLU	-1	-0.821	-0.896	49.147	0.027	0.027	0.000	0.000	0.000	0.000
290	C	290	PRO	0	0.051	0.001	51.775	0.000	0.000	0.000	0.000	0.000	0.000
291	C	291	LEU	0	-0.101	-0.041	54.334	-0.001	-0.001	0.000	0.000	0.000	0.000
292	C	292	MET	0	0.036	0.020	48.570	-0.001	-0.001	0.000	0.000	0.000	0.000
293	C	293	PRO	0	-0.037	0.001	50.536	0.002	0.002	0.000	0.000	0.000	0.000
294	C	294	LYS	1	0.890	0.936	43.024	-0.041	-0.041	0.000	0.000	0.000	0.000
295	C	295	LEU	0	-0.015	-0.026	48.571	0.000	0.000	0.000	0.000	0.000	0.000
296	C	296	ASN	0	-0.011	0.007	47.510	0.003	0.003	0.000	0.000	0.000	0.000
297	C	297	THR	0	-0.030	-0.041	44.434	0.000	0.000	0.000	0.000	0.000	0.000
298	C	298	GLU	-1	-0.990	-0.985	44.505	0.040	0.040	0.000	0.000	0.000	0.000
299	C	299	HIS	0	-0.038	-0.028	46.497	-0.001	-0.001	0.000	0.000	0.000	0.000
300	C	300	PRO	0	-0.002	-0.008	50.278	0.000	0.000	0.000	0.000	0.000	0.000
301	C	301	ASP	-1	-0.864	-0.943	51.654	0.024	0.024	0.000	0.000	0.000	0.000
302	C	302	VAL	0	-0.014	-0.002	49.935	-0.001	-0.001	0.000	0.000	0.000	0.000
303	C	303	LYS	1	0.850	0.913	45.191	-0.034	-0.034	0.000	0.000	0.000	0.000
304	C	304	GLU	-1	-0.776	-0.875	49.841	0.022	0.022	0.000	0.000	0.000	0.000
305	C	305	TYR	0	-0.002	0.006	52.425	0.000	0.000	0.000	0.000	0.000	0.000
306	C	306	LEU	0	0.062	0.028	48.058	-0.001	-0.001	0.000	0.000	0.000	0.000
307	C	307	LEU	0	-0.045	-0.010	46.367	0.000	0.000	0.000	0.000	0.000	0.000
308	C	308	LYS	1	0.782	0.864	49.856	-0.022	-0.022	0.000	0.000	0.000	0.000
309	C	309	ALA	0	0.015	0.028	51.857	-0.001	-0.001	0.000	0.000	0.000	0.000
310	C	310	ALA	0	0.000	-0.011	47.599	-0.001	-0.001	0.000	0.000	0.000	0.000
311	C	311	GLU	-1	-0.911	-0.971	49.699	0.020	0.020	0.000	0.000	0.000	0.000
312	C	312	TYR	0	-0.025	0.002	50.944	-0.001	-0.001	0.000	0.000	0.000	0.000
313	C	313	TRP	0	0.016	0.026	52.251	-0.001	-0.001	0.000	0.000	0.000	0.000
314	C	314	ILE	0	-0.019	0.003	47.269	-0.001	-0.001	0.000	0.000	0.000	0.000
315	C	315	ARG	1	0.776	0.888	51.473	-0.018	-0.018	0.000	0.000	0.000	0.000
316	C	316	GLU	-1	-0.906	-0.959	54.207	0.015	0.015	0.000	0.000	0.000	0.000
317	C	317	THR	0	-0.098	-0.062	54.343	-0.001	-0.001	0.000	0.000	0.000	0.000
318	C	318	GLY	0	0.030	0.019	53.086	-0.001	-0.001	0.000	0.000	0.000	0.000
319	C	319	ILE	0	-0.074	-0.022	48.990	0.000	0.000	0.000	0.000	0.000	0.000
320	C	320	ASP	-1	-0.794	-0.880	46.364	0.016	0.016	0.000	0.000	0.000	0.000
321	C	321	GLY	0	0.000	-0.030	44.455	0.001	0.001	0.000	0.000	0.000	0.000
322	C	322	TRP	0	-0.094	-0.033	43.887	-0.001	-0.001	0.000	0.000	0.000	0.000
323	C	323	ARG	1	0.842	0.901	41.027	-0.030	-0.030	0.000	0.000	0.000	0.000
324	C	324	LEU	0	-0.056	-0.040	39.346	0.000	0.000	0.000	0.000	0.000	0.000
325	C	325	ASP	-1	-0.807	-0.919	41.178	0.035	0.035	0.000	0.000	0.000	0.000
326	C	326	VAL	0	0.027	0.023	40.087	0.001	0.001	0.000	0.000	0.000	0.000
327	C	327	ALA	0	0.040	0.021	37.818	0.000	0.000	0.000	0.000	0.000	0.000
328	C	328	ASN	0	-0.052	-0.020	34.933	-0.001	-0.001	0.000	0.000	0.000	0.000
329	C	329	GLU	-1	-0.895	-0.950	36.744	0.046	0.046	0.000	0.000	0.000	0.000
330	C	330	VAL	0	-0.028	-0.005	39.549	-0.001	-0.001	0.000	0.000	0.000	0.000
331	C	331	SER	0	-0.002	0.006	39.390	0.002	0.002	0.000	0.000	0.000	0.000
332	C	332	HIS	0	0.070	0.014	33.724	-0.003	-0.003	0.000	0.000	0.000	0.000
333	C	333	GLN	0	-0.059	-0.047	37.753	0.002	0.002	0.000	0.000	0.000	0.000
334	C	334	PHE	0	0.016	0.023	40.154	-0.001	-0.001	0.000	0.000	0.000	0.000
335	C	335	TRP	0	0.058	0.016	38.005	-0.002	-0.002	0.000	0.000	0.000	0.000
336	C	336	ARG	1	0.815	0.905	33.453	-0.055	-0.055	0.000	0.000	0.000	0.000
337	C	337	GLU	-1	-0.875	-0.919	39.556	0.033	0.033	0.000	0.000	0.000	0.000
338	C	338	PHE	0	0.035	0.014	41.904	-0.002	-0.002	0.000	0.000	0.000	0.000
339	C	339	ARG	1	0.865	0.945	34.833	-0.042	-0.042	0.000	0.000	0.000	0.000
340	C	340	ARG	1	0.943	0.961	41.750	-0.030	-0.030	0.000	0.000	0.000	0.000
341	C	341	VAL	0	0.029	0.016	43.305	-0.002	-0.002	0.000	0.000	0.000	0.000
342	C	342	VAL	0	-0.013	-0.006	43.491	-0.001	-0.001	0.000	0.000	0.000	0.000
343	C	343	LYS	1	0.778	0.889	39.763	-0.029	-0.029	0.000	0.000	0.000	0.000
344	C	344	GLN	0	-0.095	-0.045	44.910	0.000	0.000	0.000	0.000	0.000	0.000
345	C	345	ALA	0	0.000	0.009	47.953	-0.001	-0.001	0.000	0.000	0.000	0.000
346	C	346	ASN	0	0.031	0.000	47.478	-0.001	-0.001	0.000	0.000	0.000	0.000
347	C	347	PRO	0	0.061	0.038	44.044	0.001	0.001	0.000	0.000	0.000	0.000
348	C	348	ASP	-1	-0.883	-0.944	42.894	0.019	0.019	0.000	0.000	0.000	0.000
349	C	349	ALA	0	-0.016	0.018	43.428	0.000	0.000	0.000	0.000	0.000	0.000
350	C	350	TYR	0	-0.009	-0.012	36.496	0.002	0.002	0.000	0.000	0.000	0.000
351	C	351	ILE	0	-0.003	-0.001	38.960	-0.001	-0.001	0.000	0.000	0.000	0.000
352	C	352	LEU	0	-0.027	0.017	37.167	0.003	0.003	0.000	0.000	0.000	0.000
353	C	353	GLY	0	0.078	0.030	37.301	-0.001	-0.001	0.000	0.000	0.000	0.000
354	C	354	GLU	-1	-0.818	-0.904	37.186	0.037	0.037	0.000	0.000	0.000	0.000
355	C	355	VAL	0	-0.037	-0.029	32.346	0.001	0.001	0.000	0.000	0.000	0.000
356	C	356	TRP	0	-0.030	-0.021	33.463	0.001	0.001	0.000	0.000	0.000	0.000
357	C	357	HIS	0	-0.023	-0.003	29.570	-0.001	-0.001	0.000	0.000	0.000	0.000
358	C	358	GLU	-1	-0.803	-0.889	23.923	0.087	0.087	0.000	0.000	0.000	0.000
359	C	359	SER	0	0.041	-0.009	27.337	0.000	0.000	0.000	0.000	0.000	0.000
360	C	360	SER	0	-0.016	-0.040	24.753	-0.002	-0.002	0.000	0.000	0.000	0.000
361	C	361	ILE	0	-0.097	-0.049	26.614	0.001	0.001	0.000	0.000	0.000	0.000
362	C	362	TRP	0	0.073	0.034	28.922	0.001	0.001	0.000	0.000	0.000	0.000
363	C	363	LEU	0	-0.050	-0.011	28.725	-0.005	-0.005	0.000	0.000	0.000	0.000
364	C	364	GLU	-1	-0.737	-0.867	26.563	0.093	0.093	0.000	0.000	0.000	0.000
365	C	365	GLY	0	-0.044	-0.020	29.760	-0.001	-0.001	0.000	0.000	0.000	0.000
366	C	366	ASP	-1	-0.793	-0.887	32.746	0.055	0.055	0.000	0.000	0.000	0.000
367	C	367	GLN	0	-0.075	-0.047	33.264	-0.003	-0.003	0.000	0.000	0.000	0.000
368	C	368	PHE	0	0.019	0.004	34.360	-0.003	-0.003	0.000	0.000	0.000	0.000
369	C	369	ASP	-1	-0.783	-0.883	34.906	0.034	0.034	0.000	0.000	0.000	0.000
370	C	370	ALA	0	-0.005	-0.006	33.386	0.001	0.001	0.000	0.000	0.000	0.000
371	C	371	VAL	0	0.031	-0.001	31.799	0.000	0.000	0.000	0.000	0.000	0.000
372	C	372	MET	0	0.007	0.033	34.763	-0.003	-0.003	0.000	0.000	0.000	0.000
373	C	373	ASN	0	-0.014	0.016	28.690	0.004	0.004	0.000	0.000	0.000	0.000
374	C	374	TYR	0	0.122	0.025	32.003	-0.001	-0.001	0.000	0.000	0.000	0.000
375	C	375	PRO	0	0.021	0.027	27.301	-0.001	-0.001	0.000	0.000	0.000	0.000
376	C	376	PHE	0	0.024	0.008	28.815	-0.001	-0.001	0.000	0.000	0.000	0.000
377	C	377	THR	0	-0.024	-0.003	29.736	-0.001	-0.001	0.000	0.000	0.000	0.000
378	C	378	ASN	0	-0.105	-0.051	29.982	-0.001	-0.001	0.000	0.000	0.000	0.000
379	C	379	ALA	0	-0.023	-0.012	27.904	0.001	0.001	0.000	0.000	0.000	0.000
380	C	380	VAL	0	0.037	0.003	29.659	-0.002	-0.002	0.000	0.000	0.000	0.000
381	C	381	LEU	0	0.003	0.029	32.373	-0.002	-0.002	0.000	0.000	0.000	0.000
382	C	382	ASP	-1	-0.849	-0.936	30.620	0.043	0.043	0.000	0.000	0.000	0.000
383	C	383	PHE	0	-0.086	-0.050	30.209	-0.001	-0.001	0.000	0.000	0.000	0.000
384	C	384	PHE	0	-0.010	-0.031	32.226	-0.002	-0.002	0.000	0.000	0.000	0.000
385	C	385	ILE	0	-0.035	-0.021	35.467	-0.001	-0.001	0.000	0.000	0.000	0.000
386	C	386	HIS	0	0.069	0.041	34.981	-0.002	-0.002	0.000	0.000	0.000	0.000
387	C	387	GLN	0	-0.131	-0.045	34.031	0.000	0.000	0.000	0.000	0.000	0.000
388	C	388	ILE	0	-0.028	-0.014	31.312	0.000	0.000	0.000	0.000	0.000	0.000
389	C	389	ALA	0	-0.047	-0.007	27.888	0.003	0.003	0.000	0.000	0.000	0.000
390	C	390	ASP	-1	-0.865	-0.941	25.568	0.028	0.028	0.000	0.000	0.000	0.000
391	C	391	ALA	0	0.025	0.027	27.170	0.000	0.000	0.000	0.000	0.000	0.000
392	C	392	GLU	-1	-0.730	-0.849	20.602	0.023	0.023	0.000	0.000	0.000	0.000
393	C	393	LYS	1	0.920	0.956	22.408	-0.062	-0.062	0.000	0.000	0.000	0.000
394	C	394	PHE	0	0.050	0.045	23.811	0.004	0.004	0.000	0.000	0.000	0.000
395	C	395	SER	0	-0.023	-0.035	22.047	0.000	0.000	0.000	0.000	0.000	0.000
396	C	396	PHE	0	-0.063	-0.044	18.355	0.003	0.003	0.000	0.000	0.000	0.000
397	C	397	MET	0	-0.026	-0.017	20.768	0.006	0.006	0.000	0.000	0.000	0.000
398	C	398	LEU	0	-0.061	-0.017	23.409	0.004	0.004	0.000	0.000	0.000	0.000
399	C	399	GLY	0	0.063	0.010	19.307	-0.004	-0.004	0.000	0.000	0.000	0.000
400	C	400	LYS	1	0.810	0.899	16.583	-0.086	-0.086	0.000	0.000	0.000	0.000
401	C	401	GLN	0	-0.021	-0.018	19.771	0.008	0.008	0.000	0.000	0.000	0.000
402	C	402	LEU	0	-0.031	0.023	21.060	0.000	0.000	0.000	0.000	0.000	0.000
403	C	403	ALA	0	0.008	-0.003	17.853	0.001	0.001	0.000	0.000	0.000	0.000
404	C	404	GLY	0	0.017	0.007	19.881	0.008	0.008	0.000	0.000	0.000	0.000
405	C	405	TYR	0	0.019	0.031	21.305	0.006	0.006	0.000	0.000	0.000	0.000
406	C	406	PRO	0	0.042	0.011	22.896	0.002	0.002	0.000	0.000	0.000	0.000
407	C	407	ARG	1	0.769	0.886	22.975	-0.040	-0.040	0.000	0.000	0.000	0.000
408	C	408	GLN	0	0.051	0.024	25.363	-0.001	-0.001	0.000	0.000	0.000	0.000
409	C	409	ALA	0	0.063	0.023	28.220	-0.003	-0.003	0.000	0.000	0.000	0.000
410	C	410	SER	0	-0.008	-0.020	25.589	-0.002	-0.002	0.000	0.000	0.000	0.000
411	C	411	GLU	-1	-0.781	-0.877	27.977	0.024	0.024	0.000	0.000	0.000	0.000
412	C	412	VAL	0	-0.073	-0.018	30.396	-0.004	-0.004	0.000	0.000	0.000	0.000
413	C	413	MET	0	-0.044	0.000	29.317	0.001	0.001	0.000	0.000	0.000	0.000
414	C	414	PHE	0	0.027	0.029	32.523	-0.003	-0.003	0.000	0.000	0.000	0.000
415	C	415	ASN	0	-0.032	-0.034	30.649	0.004	0.004	0.000	0.000	0.000	0.000
416	C	416	LEU	0	0.028	0.022	34.486	-0.003	-0.003	0.000	0.000	0.000	0.000
417	C	417	LEU	0	-0.029	-0.036	35.078	0.001	0.001	0.000	0.000	0.000	0.000
418	C	418	ASP	-1	-0.791	-0.893	37.837	0.023	0.023	0.000	0.000	0.000	0.000
419	C	419	SER	0	-0.008	-0.008	40.998	-0.001	-0.001	0.000	0.000	0.000	0.000
420	C	420	HIS	1	0.868	0.920	43.345	-0.028	-0.028	0.000	0.000	0.000	0.000
421	C	421	ASP	-1	-0.839	-0.907	42.133	0.031	0.031	0.000	0.000	0.000	0.000
422	C	422	THR	0	-0.058	-0.015	39.230	0.001	0.001	0.000	0.000	0.000	0.000
423	C	423	ALA	0	0.074	0.031	42.435	-0.001	-0.001	0.000	0.000	0.000	0.000
424	C	424	ARG	1	0.706	0.836	43.184	-0.019	-0.019	0.000	0.000	0.000	0.000
425	C	425	LEU	0	-0.022	-0.017	39.031	0.000	0.000	0.000	0.000	0.000	0.000
426	C	426	LEU	0	-0.020	-0.022	42.412	0.000	0.000	0.000	0.000	0.000	0.000
427	C	427	THR	0	0.058	0.026	45.234	0.000	0.000	0.000	0.000	0.000	0.000
428	C	428	GLN	0	-0.035	-0.008	39.156	0.001	0.001	0.000	0.000	0.000	0.000
429	C	429	ALA	0	-0.094	-0.030	41.784	0.001	0.001	0.000	0.000	0.000	0.000
430	C	430	ASP	-1	-0.809	-0.910	42.833	0.021	0.021	0.000	0.000	0.000	0.000
431	C	431	GLY	0	-0.076	-0.031	46.594	-0.001	-0.001	0.000	0.000	0.000	0.000
432	C	432	ASP	-1	-0.818	-0.895	44.301	0.012	0.012	0.000	0.000	0.000	0.000
433	C	433	LYS	1	0.924	0.918	44.543	-0.011	-0.011	0.000	0.000	0.000	0.000
434	C	434	ARG	1	0.764	0.902	43.780	-0.011	-0.011	0.000	0.000	0.000	0.000
435	C	435	LYS	1	0.879	0.936	39.333	-0.021	-0.021	0.000	0.000	0.000	0.000
436	C	436	MET	0	-0.017	0.011	39.937	0.000	0.000	0.000	0.000	0.000	0.000
437	C	437	LYS	1	0.809	0.897	40.596	-0.007	-0.007	0.000	0.000	0.000	0.000
438	C	438	LEU	0	-0.036	-0.007	37.010	0.000	0.000	0.000	0.000	0.000	0.000
439	C	439	ALA	0	0.028	0.020	36.295	0.000	0.000	0.000	0.000	0.000	0.000
440	C	440	VAL	0	0.015	-0.012	36.916	0.000	0.000	0.000	0.000	0.000	0.000
441	C	441	LEU	0	0.006	0.011	36.925	0.000	0.000	0.000	0.000	0.000	0.000
442	C	442	PHE	0	0.045	0.047	28.529	0.000	0.000	0.000	0.000	0.000	0.000
443	C	443	GLN	0	0.060	0.028	33.949	0.002	0.002	0.000	0.000	0.000	0.000
444	C	444	PHE	0	-0.033	-0.015	35.517	0.001	0.001	0.000	0.000	0.000	0.000
445	C	445	THR	0	-0.115	-0.089	33.689	-0.003	-0.003	0.000	0.000	0.000	0.000
446	C	446	TYR	0	0.001	0.035	25.399	0.000	0.000	0.000	0.000	0.000	0.000
447	C	447	PHE	0	0.002	0.009	25.455	-0.002	-0.002	0.000	0.000	0.000	0.000
448	C	448	GLY	0	0.033	0.016	31.537	0.003	0.003	0.000	0.000	0.000	0.000
449	C	449	THR	0	-0.056	-0.038	33.140	-0.003	-0.003	0.000	0.000	0.000	0.000
450	C	450	PRO	0	-0.001	0.020	36.471	0.002	0.002	0.000	0.000	0.000	0.000
451	C	451	CYS	0	-0.021	-0.034	38.106	0.000	0.000	0.000	0.000	0.000	0.000
452	C	452	ILE	0	-0.023	-0.002	40.948	0.000	0.000	0.000	0.000	0.000	0.000
453	C	453	TYR	0	0.020	0.016	43.956	0.000	0.000	0.000	0.000	0.000	0.000
454	C	454	TYR	0	0.033	-0.022	45.690	-0.001	-0.001	0.000	0.000	0.000	0.000
455	C	455	GLY	0	0.049	0.025	49.283	0.000	0.000	0.000	0.000	0.000	0.000
456	C	456	ASP	-1	-0.767	-0.898	46.527	0.019	0.019	0.000	0.000	0.000	0.000
457	C	457	GLU	-1	-0.854	-0.888	48.477	0.013	0.013	0.000	0.000	0.000	0.000
458	C	458	VAL	0	-0.001	0.010	49.310	-0.001	-0.001	0.000	0.000	0.000	0.000
459	C	459	GLY	0	0.012	0.010	50.055	0.000	0.000	0.000	0.000	0.000	0.000
460	C	460	LEU	0	-0.065	-0.035	49.905	0.000	0.000	0.000	0.000	0.000	0.000
461	C	461	ASP	-1	-0.878	-0.939	49.318	0.019	0.019	0.000	0.000	0.000	0.000
462	C	462	GLY	0	0.014	0.003	48.686	0.000	0.000	0.000	0.000	0.000	0.000
463	C	463	GLY	0	0.043	-0.006	47.725	0.000	0.000	0.000	0.000	0.000	0.000
464	C	464	HIS	0	0.025	0.034	44.452	0.000	0.000	0.000	0.000	0.000	0.000
465	C	465	ASP	-1	-0.826	-0.938	47.340	0.027	0.027	0.000	0.000	0.000	0.000
466	C	466	PRO	0	-0.040	-0.020	48.912	-0.001	-0.001	0.000	0.000	0.000	0.000
467	C	467	GLY	0	0.073	0.040	51.080	-0.001	-0.001	0.000	0.000	0.000	0.000
468	C	468	CYS	0	-0.049	-0.012	46.164	-0.001	-0.001	0.000	0.000	0.000	0.000
469	C	469	ARG	1	0.853	0.953	46.997	-0.027	-0.027	0.000	0.000	0.000	0.000
470	C	470	LYS	1	0.833	0.921	51.320	-0.017	-0.017	0.000	0.000	0.000	0.000
471	C	471	CYS	0	-0.059	-0.019	53.887	0.000	0.000	0.000	0.000	0.000	0.000
472	C	472	MET	0	0.013	0.032	53.622	0.000	0.000	0.000	0.000	0.000	0.000
473	C	473	GLU	-1	-0.900	-0.977	56.318	0.012	0.012	0.000	0.000	0.000	0.000
474	C	474	TRP	0	-0.070	-0.067	56.024	-0.001	-0.001	0.000	0.000	0.000	0.000
475	C	475	ASP	-1	-0.831	-0.874	60.585	0.008	0.008	0.000	0.000	0.000	0.000
476	C	476	GLU	-1	-0.959	-1.007	60.255	0.008	0.008	0.000	0.000	0.000	0.000
477	C	477	THR	0	-0.109	-0.060	60.782	0.000	0.000	0.000	0.000	0.000	0.000
478	C	478	LYS	1	0.860	0.950	53.891	-0.013	-0.013	0.000	0.000	0.000	0.000
479	C	479	HIS	0	0.056	0.000	56.318	0.000	0.000	0.000	0.000	0.000	0.000
480	C	480	ASP	-1	-0.836	-0.879	51.975	0.009	0.009	0.000	0.000	0.000	0.000
481	C	481	LYS	1	0.978	0.990	52.634	-0.006	-0.006	0.000	0.000	0.000	0.000
482	C	482	ASP	-1	-0.838	-0.914	50.708	0.006	0.006	0.000	0.000	0.000	0.000
483	C	483	LEU	0	-0.007	-0.001	46.477	0.000	0.000	0.000	0.000	0.000	0.000
484	C	484	PHE	0	0.041	0.015	48.529	0.000	0.000	0.000	0.000	0.000	0.000
485	C	485	ALA	0	-0.100	-0.062	49.659	0.000	0.000	0.000	0.000	0.000	0.000
486	C	486	PHE	0	0.020	0.028	41.611	0.000	0.000	0.000	0.000	0.000	0.000
487	C	487	TYR	0	0.091	0.036	44.986	0.000	0.000	0.000	0.000	0.000	0.000
488	C	488	GLN	0	0.035	0.009	45.754	-0.001	-0.001	0.000	0.000	0.000	0.000
489	C	489	THR	0	-0.033	-0.016	45.398	-0.001	-0.001	0.000	0.000	0.000	0.000
490	C	490	VAL	0	0.039	0.005	40.749	-0.001	-0.001	0.000	0.000	0.000	0.000
491	C	491	ILE	0	-0.037	0.000	42.177	0.000	0.000	0.000	0.000	0.000	0.000
492	C	492	ARG	1	0.956	0.961	43.393	-0.006	-0.006	0.000	0.000	0.000	0.000
493	C	493	LEU	0	0.011	0.024	39.571	-0.001	-0.001	0.000	0.000	0.000	0.000
494	C	494	ARG	1	0.792	0.881	34.651	-0.015	-0.015	0.000	0.000	0.000	0.000
495	C	495	GLN	0	-0.051	-0.031	39.944	-0.001	-0.001	0.000	0.000	0.000	0.000
496	C	496	ALA	0	-0.077	-0.023	42.436	-0.001	-0.001	0.000	0.000	0.000	0.000
497	C	497	HIS	1	0.825	0.897	38.216	0.003	0.003	0.000	0.000	0.000	0.000
498	C	498	ALA	0	0.078	0.034	36.833	0.002	0.002	0.000	0.000	0.000	0.000
499	C	499	ALA	0	0.072	0.059	33.315	0.002	0.002	0.000	0.000	0.000	0.000
500	C	500	LEU	0	-0.007	-0.012	32.699	0.002	0.002	0.000	0.000	0.000	0.000
501	C	501	ARG	1	0.785	0.899	34.186	-0.004	-0.004	0.000	0.000	0.000	0.000
502	C	502	THR	0	-0.047	-0.041	31.678	0.003	0.003	0.000	0.000	0.000	0.000
503	C	503	GLY	0	0.085	0.051	31.031	0.000	0.000	0.000	0.000	0.000	0.000
504	C	504	THR	0	-0.072	-0.034	26.056	0.003	0.003	0.000	0.000	0.000	0.000
505	C	505	PHE	0	0.060	0.004	24.432	0.002	0.002	0.000	0.000	0.000	0.000
506	C	506	LYS	1	0.918	0.979	21.805	0.041	0.041	0.000	0.000	0.000	0.000
507	C	507	PHE	0	0.068	-0.004	22.625	0.005	0.005	0.000	0.000	0.000	0.000
508	C	508	LEU	0	-0.091	-0.040	23.921	-0.008	-0.008	0.000	0.000	0.000	0.000
509	C	509	THR	0	0.005	0.001	25.853	-0.002	-0.002	0.000	0.000	0.000	0.000
510	C	510	ALA	0	-0.005	-0.017	23.173	0.004	0.004	0.000	0.000	0.000	0.000
511	C	511	GLU	-1	-0.845	-0.915	23.405	-0.018	-0.018	0.000	0.000	0.000	0.000
512	C	512	LYS	1	0.810	0.880	18.617	-0.023	-0.023	0.000	0.000	0.000	0.000
513	C	513	ASN	0	-0.017	0.018	24.252	0.004	0.004	0.000	0.000	0.000	0.000
514	C	514	SER	0	-0.030	-0.022	27.424	-0.003	-0.003	0.000	0.000	0.000	0.000
515	C	515	ARG	1	0.886	0.933	29.598	-0.013	-0.013	0.000	0.000	0.000	0.000
516	C	516	GLN	0	-0.027	-0.025	31.164	-0.001	-0.001	0.000	0.000	0.000	0.000
517	C	517	ILE	0	-0.004	0.006	27.009	-0.002	-0.002	0.000	0.000	0.000	0.000
518	C	518	ALA	0	0.057	0.038	28.934	0.000	0.000	0.000	0.000	0.000	0.000
519	C	519	TYR	0	0.009	0.006	27.478	-0.002	-0.002	0.000	0.000	0.000	0.000
520	C	520	LEU	0	-0.073	-0.022	27.539	-0.001	-0.001	0.000	0.000	0.000	0.000
521	C	521	ARG	1	0.796	0.887	28.125	-0.006	-0.006	0.000	0.000	0.000	0.000
522	C	522	GLU	-1	-0.838	-0.906	28.795	-0.029	-0.029	0.000	0.000	0.000	0.000
523	C	523	ASP	-1	-0.802	-0.914	31.329	0.000	0.000	0.000	0.000	0.000	0.000
524	C	524	ASP	-1	-0.994	-0.984	33.736	-0.023	-0.023	0.000	0.000	0.000	0.000
525	C	525	GLN	0	-0.021	-0.022	34.986	0.000	0.000	0.000	0.000	0.000	0.000
526	C	526	ASP	-1	-0.874	-0.916	37.224	-0.008	-0.008	0.000	0.000	0.000	0.000
527	C	527	THR	0	0.048	0.013	32.251	0.001	0.001	0.000	0.000	0.000	0.000
528	C	528	ILE	0	-0.063	-0.007	33.395	-0.001	-0.001	0.000	0.000	0.000	0.000
529	C	529	LEU	0	-0.047	-0.040	32.259	-0.001	-0.001	0.000	0.000	0.000	0.000
530	C	530	VAL	0	0.018	0.012	32.611	0.001	0.001	0.000	0.000	0.000	0.000
531	C	531	VAL	0	-0.018	-0.028	32.442	-0.002	-0.002	0.000	0.000	0.000	0.000
532	C	532	MET	0	-0.015	0.018	33.115	0.002	0.002	0.000	0.000	0.000	0.000
533	C	533	ASN	0	-0.061	-0.024	34.150	0.000	0.000	0.000	0.000	0.000	0.000
534	C	534	ASN	0	0.081	0.032	33.409	0.001	0.001	0.000	0.000	0.000	0.000
535	C	535	ASP	-1	-0.826	-0.877	35.542	0.008	0.008	0.000	0.000	0.000	0.000
536	C	536	LYS	1	0.904	0.955	37.897	-0.015	-0.015	0.000	0.000	0.000	0.000
537	C	537	ALA	0	0.007	-0.010	40.637	0.000	0.000	0.000	0.000	0.000	0.000
538	C	538	GLY	0	0.050	0.033	40.518	0.000	0.000	0.000	0.000	0.000	0.000
539	C	539	HIS	0	-0.031	-0.033	34.247	-0.002	-0.002	0.000	0.000	0.000	0.000
540	C	540	THR	0	-0.070	-0.033	37.887	-0.001	-0.001	0.000	0.000	0.000	0.000
541	C	541	LEU	0	0.026	0.017	32.284	0.000	0.000	0.000	0.000	0.000	0.000
542	C	542	THR	0	-0.035	-0.035	31.971	-0.001	-0.001	0.000	0.000	0.000	0.000
543	C	543	LEU	0	0.048	0.033	29.204	-0.002	-0.002	0.000	0.000	0.000	0.000
544	C	544	PRO	0	0.004	0.008	26.784	0.002	0.002	0.000	0.000	0.000	0.000
545	C	545	VAL	0	-0.001	0.004	29.313	0.003	0.003	0.000	0.000	0.000	0.000
546	C	546	ARG	1	0.825	0.897	25.402	0.036	0.036	0.000	0.000	0.000	0.000
547	C	547	HIS	0	0.024	-0.009	30.937	0.005	0.005	0.000	0.000	0.000	0.000
548	C	548	ALA	0	-0.034	0.001	32.175	0.002	0.002	0.000	0.000	0.000	0.000
549	C	549	GLN	0	0.006	0.008	32.995	-0.001	-0.001	0.000	0.000	0.000	0.000
550	C	550	TRP	0	0.026	0.012	36.508	-0.001	-0.001	0.000	0.000	0.000	0.000
551	C	551	THR	0	-0.053	-0.036	39.550	0.000	0.000	0.000	0.000	0.000	0.000
552	C	552	HIS	0	0.014	0.009	34.343	-0.003	-0.003	0.000	0.000	0.000	0.000
553	C	553	LEU	0	0.054	0.041	39.773	0.000	0.000	0.000	0.000	0.000	0.000
554	C	554	TRP	0	-0.061	-0.039	41.967	0.000	0.000	0.000	0.000	0.000	0.000
555	C	555	GLN	0	0.024	0.013	39.571	-0.001	-0.001	0.000	0.000	0.000	0.000
556	C	556	ASP	-1	-0.867	-0.911	43.175	0.000	0.000	0.000	0.000	0.000	0.000
557	C	557	ASP	-1	-0.936	-0.979	45.650	-0.003	-0.003	0.000	0.000	0.000	0.000
558	C	558	VAL	0	-0.067	-0.046	46.692	-0.001	-0.001	0.000	0.000	0.000	0.000
559	C	559	LEU	0	0.002	0.021	45.583	-0.001	-0.001	0.000	0.000	0.000	0.000
560	C	560	THR	0	-0.069	-0.049	43.948	-0.001	-0.001	0.000	0.000	0.000	0.000
561	C	561	ALA	0	-0.037	-0.003	40.243	0.000	0.000	0.000	0.000	0.000	0.000
562	C	562	ALA	0	0.031	-0.002	41.027	-0.001	-0.001	0.000	0.000	0.000	0.000
563	C	563	HIS	0	0.031	0.003	35.295	0.001	0.001	0.000	0.000	0.000	0.000
564	C	564	GLY	0	-0.016	0.001	36.993	-0.001	-0.001	0.000	0.000	0.000	0.000
565	C	565	GLN	0	-0.041	-0.012	35.813	0.000	0.000	0.000	0.000	0.000	0.000
566	C	566	LEU	0	-0.018	0.002	31.547	0.000	0.000	0.000	0.000	0.000	0.000
567	C	567	THR	0	-0.037	-0.051	30.602	-0.003	-0.003	0.000	0.000	0.000	0.000
568	C	568	VAL	0	0.066	0.052	33.216	0.002	0.002	0.000	0.000	0.000	0.000
569	C	569	LYS	1	0.925	0.964	34.893	0.023	0.023	0.000	0.000	0.000	0.000
570	C	570	LEU	0	0.042	0.020	35.717	0.001	0.001	0.000	0.000	0.000	0.000
571	C	571	PRO	0	0.009	0.004	37.656	0.001	0.001	0.000	0.000	0.000	0.000
572	C	572	ALA	0	0.047	0.012	38.251	0.001	0.001	0.000	0.000	0.000	0.000
573	C	573	TYR	0	0.029	-0.008	40.368	0.001	0.001	0.000	0.000	0.000	0.000
574	C	574	GLY	0	-0.065	-0.042	41.480	0.000	0.000	0.000	0.000	0.000	0.000
575	C	575	PHE	0	0.048	0.019	39.761	0.001	0.001	0.000	0.000	0.000	0.000
576	C	576	ALA	0	-0.013	-0.012	38.376	0.000	0.000	0.000	0.000	0.000	0.000
577	C	577	VAL	0	0.026	0.044	38.610	0.000	0.000	0.000	0.000	0.000	0.000
578	C	578	LEU	0	-0.054	-0.033	39.784	0.000	0.000	0.000	0.000	0.000	0.000
579	C	579	LYN	0	0.046	0.036	37.083	-0.001	-0.001	0.000	0.000	0.000	0.000
580	C	580	ALA	0	-0.009	-0.019	37.374	0.001	0.001	0.000	0.000	0.000	0.000
581	C	581	SER	0	0.032	0.016	36.959	-0.001	-0.001	0.000	0.000	0.000	0.000
582	C	582	SER	0	-0.037	-0.078	35.705	-0.002	-0.002	0.000	0.000	0.000	0.000
583	C	583	ASP	-1	-0.899	-0.926	38.038	-0.020	-0.020	0.000	0.000	0.000	0.000

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