FMO DATABASE

FMODB ID: 9G792

Calculation Name: 2ECE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ECE

Chain ID: A

ChEMBL ID:

UniProt ID: Q976Y0

Base Structure: X-ray

Registration Date: 2023-03-13

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

DOI:

Apendix: None

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	453
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9537196.462255
FMO2-HF: Nuclear repulsion	9356827.280155
FMO2-HF: Total energy	-180369.1821
FMO2-MP2: Total energy	-180900.757077

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:8:ARG)

Summations of interaction energy for fragment #1(A:8:ARG)

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.
-40.723	-34.216	4.115	-3.349	-7.27	-0.017

Interaction energy analysis for fragmet #1(A:8:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.961 / q_NPA : 0.981

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	10	PRO	0	0.004	-0.005	2.946	-6.379	-2.759	0.158	-1.731	-2.046	-0.004
4	A	11	THR	0	-0.044	-0.036	5.370	3.856	4.002	-0.001	-0.006	-0.138	0.000
5	A	12	PHE	0	-0.047	0.005	2.198	-1.202	-0.095	1.217	-0.571	-1.753	-0.005
6	A	13	TYR	0	0.011	-0.023	4.968	-1.650	-1.566	-0.001	-0.002	-0.081	0.000
7	A	14	PRO	0	0.006	-0.007	6.106	0.666	0.666	0.000	0.000	0.000	0.000
8	A	15	SER	0	0.026	0.001	8.175	1.248	1.248	0.000	0.000	0.000	0.000
9	A	16	PRO	0	0.120	0.063	11.814	-0.570	-0.570	0.000	0.000	0.000	0.000
10	A	17	LYS	1	0.973	0.990	14.658	16.863	16.863	0.000	0.000	0.000	0.000
11	A	18	MET	0	-0.067	-0.044	9.901	0.528	0.528	0.000	0.000	0.000	0.000
12	A	19	ALA	0	0.062	0.033	11.229	-0.281	-0.281	0.000	0.000	0.000	0.000
13	A	20	MET	0	-0.061	-0.022	12.107	0.573	0.573	0.000	0.000	0.000	0.000
14	A	21	LYS	1	0.860	0.930	14.106	15.872	15.872	0.000	0.000	0.000	0.000
15	A	22	ALA	0	0.016	0.037	10.886	0.069	0.069	0.000	0.000	0.000	0.000
16	A	23	PRO	0	0.008	-0.005	11.822	1.095	1.095	0.000	0.000	0.000	0.000
17	A	24	PRO	0	0.016	0.006	14.562	-0.651	-0.651	0.000	0.000	0.000	0.000
18	A	25	GLU	-1	-0.749	-0.817	16.449	-14.996	-14.996	0.000	0.000	0.000	0.000
19	A	26	ASP	-1	-0.844	-0.911	17.426	-14.419	-14.419	0.000	0.000	0.000	0.000
20	A	27	LEU	0	-0.064	-0.047	18.630	0.833	0.833	0.000	0.000	0.000	0.000
21	A	28	ALA	0	0.022	0.012	19.409	-0.632	-0.632	0.000	0.000	0.000	0.000
22	A	29	TYR	0	-0.054	-0.032	16.950	0.147	0.147	0.000	0.000	0.000	0.000
23	A	30	VAL	0	0.014	-0.009	21.970	-0.101	-0.101	0.000	0.000	0.000	0.000
24	A	31	ALA	0	0.035	0.038	25.136	0.182	0.182	0.000	0.000	0.000	0.000
25	A	32	CYS	0	-0.045	-0.026	26.738	0.320	0.320	0.000	0.000	0.000	0.000
26	A	33	LEU	0	-0.023	-0.011	30.350	-0.061	-0.061	0.000	0.000	0.000	0.000
27	A	34	TYR	0	0.034	0.012	33.433	0.183	0.183	0.000	0.000	0.000	0.000
28	A	35	THR	0	0.002	0.019	34.987	0.331	0.331	0.000	0.000	0.000	0.000
29	A	36	GLY	0	0.021	0.004	37.516	-0.073	-0.073	0.000	0.000	0.000	0.000
30	A	37	THR	0	-0.060	-0.047	38.795	0.204	0.204	0.000	0.000	0.000	0.000
31	A	38	GLY	0	0.007	0.010	41.605	0.169	0.169	0.000	0.000	0.000	0.000
32	A	39	ILE	0	-0.039	-0.017	40.781	0.141	0.141	0.000	0.000	0.000	0.000
33	A	40	ASN	0	0.000	-0.004	40.674	-0.261	-0.261	0.000	0.000	0.000	0.000
34	A	41	ARG	1	0.915	0.953	37.414	7.920	7.920	0.000	0.000	0.000	0.000
35	A	42	ALA	0	0.055	0.044	33.327	0.003	0.003	0.000	0.000	0.000	0.000
36	A	43	ASP	-1	-0.718	-0.846	31.154	-9.395	-9.395	0.000	0.000	0.000	0.000
37	A	44	PHE	0	0.015	-0.018	29.112	0.008	0.008	0.000	0.000	0.000	0.000
38	A	45	ILE	0	0.029	0.028	22.830	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	46	ALA	0	-0.030	-0.010	26.298	0.132	0.132	0.000	0.000	0.000	0.000
40	A	47	VAL	0	-0.011	-0.003	22.139	-0.519	-0.519	0.000	0.000	0.000	0.000
41	A	48	VAL	0	0.012	0.000	24.144	0.491	0.491	0.000	0.000	0.000	0.000
42	A	49	ASP	-1	-0.775	-0.828	23.591	-12.273	-12.273	0.000	0.000	0.000	0.000
43	A	50	VAL	0	0.025	-0.006	21.459	0.553	0.553	0.000	0.000	0.000	0.000
44	A	51	ASN	0	0.039	0.022	21.156	0.511	0.511	0.000	0.000	0.000	0.000
45	A	52	PRO	0	-0.003	-0.024	23.906	0.323	0.323	0.000	0.000	0.000	0.000
46	A	53	LYS	1	0.897	0.950	24.761	11.266	11.266	0.000	0.000	0.000	0.000
47	A	54	SER	0	-0.043	-0.032	25.199	0.242	0.242	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.875	-0.935	27.157	-9.115	-9.115	0.000	0.000	0.000	0.000
49	A	56	THR	0	-0.105	-0.075	27.260	0.366	0.366	0.000	0.000	0.000	0.000
50	A	57	TYR	0	0.033	0.036	26.828	-0.260	-0.260	0.000	0.000	0.000	0.000
51	A	58	SER	0	-0.003	-0.005	27.864	0.343	0.343	0.000	0.000	0.000	0.000
52	A	59	LYS	1	0.871	0.946	28.906	9.509	9.509	0.000	0.000	0.000	0.000
53	A	60	ILE	0	0.005	0.004	28.248	-0.419	-0.419	0.000	0.000	0.000	0.000
54	A	61	VAL	0	-0.057	-0.042	25.139	0.283	0.283	0.000	0.000	0.000	0.000
55	A	62	HIS	0	0.032	0.022	24.840	0.290	0.290	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.847	0.942	27.467	9.108	9.108	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.021	-0.007	23.744	0.117	0.117	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.905	-0.969	27.210	-9.235	-9.235	0.000	0.000	0.000	0.000
59	A	66	LEU	0	-0.017	-0.001	26.815	-0.197	-0.197	0.000	0.000	0.000	0.000
60	A	67	PRO	0	-0.027	-0.013	29.626	0.289	0.289	0.000	0.000	0.000	0.000
61	A	68	TYR	0	-0.067	-0.043	31.481	0.463	0.463	0.000	0.000	0.000	0.000
62	A	69	ILE	0	-0.018	-0.028	33.960	-0.128	-0.128	0.000	0.000	0.000	0.000
63	A	70	ASN	0	-0.021	-0.014	36.245	0.016	0.016	0.000	0.000	0.000	0.000
64	A	71	ASP	-1	-0.696	-0.783	30.503	-10.104	-10.104	0.000	0.000	0.000	0.000
65	A	72	GLU	-1	-0.738	-0.818	31.977	-9.008	-9.008	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.044	-0.017	27.011	-0.315	-0.315	0.000	0.000	0.000	0.000
67	A	74	HIS	0	0.050	0.006	27.486	0.083	0.083	0.000	0.000	0.000	0.000
68	A	75	HIS	1	0.826	0.892	23.590	11.865	11.865	0.000	0.000	0.000	0.000
69	A	76	PHE	0	-0.009	-0.006	19.983	0.060	0.060	0.000	0.000	0.000	0.000
70	A	77	GLY	0	0.035	0.024	17.536	-0.115	-0.115	0.000	0.000	0.000	0.000
71	A	78	TRP	0	0.008	0.012	12.607	-0.103	-0.103	0.000	0.000	0.000	0.000
72	A	79	ASN	0	0.050	0.027	10.305	0.505	0.505	0.000	0.000	0.000	0.000
73	A	80	ALA	0	-0.002	-0.003	7.504	-0.701	-0.701	0.000	0.000	0.000	0.000
74	A	81	CYS	0	-0.014	0.009	8.315	1.621	1.621	0.000	0.000	0.000	0.000
75	A	82	SER	0	0.057	-0.001	6.479	-4.959	-4.959	0.000	0.000	0.000	0.000
76	A	83	SER	0	-0.036	-0.012	6.862	-3.606	-3.606	0.000	0.000	0.000	0.000
77	A	84	ALA	0	0.028	0.006	3.856	0.275	0.426	-0.001	-0.026	-0.125	0.000
78	A	85	LEU	0	-0.073	-0.030	2.287	-13.315	-12.253	2.748	-0.993	-2.817	-0.008
79	A	86	CYS	0	-0.020	0.004	4.644	6.279	6.341	-0.002	-0.006	-0.054	0.000
80	A	87	PRO	0	0.033	0.021	6.015	-3.754	-3.754	0.000	0.000	0.000	0.000
81	A	88	ASN	0	-0.004	-0.005	7.675	-2.271	-2.271	0.000	0.000	0.000	0.000
82	A	89	GLY	0	-0.040	-0.012	5.127	2.513	2.513	0.000	0.000	0.000	0.000
83	A	90	LYS	1	0.851	0.918	5.145	21.100	21.148	-0.001	0.000	-0.046	0.000
84	A	91	PRO	0	-0.015	-0.003	4.485	-7.660	-7.522	-0.001	-0.008	-0.128	0.000
85	A	92	ASN	0	-0.031	-0.027	5.245	2.075	2.075	0.000	0.000	0.000	0.000
86	A	93	ILE	0	0.031	0.049	5.502	4.371	4.371	0.000	0.000	0.000	0.000
87	A	94	GLU	-1	-0.845	-0.940	5.187	-34.031	-33.942	-0.001	-0.006	-0.082	0.000
88	A	95	ARG	1	0.760	0.834	6.871	30.369	30.369	0.000	0.000	0.000	0.000
89	A	96	ARG	1	0.749	0.851	9.290	21.854	21.854	0.000	0.000	0.000	0.000
90	A	97	PHE	0	0.028	0.011	12.028	1.533	1.533	0.000	0.000	0.000	0.000
91	A	98	LEU	0	-0.021	0.004	15.034	-0.676	-0.676	0.000	0.000	0.000	0.000
92	A	99	ILE	0	0.003	-0.009	16.118	0.468	0.468	0.000	0.000	0.000	0.000
93	A	100	VAL	0	0.003	-0.025	19.104	0.119	0.119	0.000	0.000	0.000	0.000
94	A	101	PRO	0	0.048	0.029	22.380	0.272	0.272	0.000	0.000	0.000	0.000
95	A	102	GLY	0	-0.007	0.009	25.188	0.141	0.141	0.000	0.000	0.000	0.000
96	A	103	LEU	0	-0.048	-0.023	28.951	0.037	0.037	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.845	0.905	30.300	8.581	8.581	0.000	0.000	0.000	0.000
98	A	105	SER	0	-0.039	-0.047	31.210	0.035	0.035	0.000	0.000	0.000	0.000
99	A	106	SER	0	-0.018	-0.010	29.156	0.120	0.120	0.000	0.000	0.000	0.000
100	A	107	ARG	1	0.801	0.906	27.962	9.679	9.679	0.000	0.000	0.000	0.000
101	A	108	ILE	0	-0.008	-0.007	21.742	-0.251	-0.251	0.000	0.000	0.000	0.000
102	A	109	TYR	0	-0.019	-0.040	23.891	0.096	0.096	0.000	0.000	0.000	0.000
103	A	110	ILE	0	-0.012	0.005	17.951	-0.630	-0.630	0.000	0.000	0.000	0.000
104	A	111	ILE	0	0.000	-0.019	19.541	0.443	0.443	0.000	0.000	0.000	0.000
105	A	112	ASP	-1	-0.752	-0.850	15.600	-19.445	-19.445	0.000	0.000	0.000	0.000
106	A	113	THR	0	-0.039	-0.034	14.827	0.609	0.609	0.000	0.000	0.000	0.000
107	A	114	LYS	1	0.850	0.946	9.549	25.221	25.221	0.000	0.000	0.000	0.000
108	A	115	PRO	0	0.023	-0.007	14.778	0.486	0.486	0.000	0.000	0.000	0.000
109	A	116	ASN	0	0.022	0.002	15.848	-0.432	-0.432	0.000	0.000	0.000	0.000
110	A	117	PRO	0	0.046	0.028	15.454	0.444	0.444	0.000	0.000	0.000	0.000
111	A	118	ARG	1	0.873	0.920	18.183	12.390	12.390	0.000	0.000	0.000	0.000
112	A	119	GLU	-1	-0.910	-0.944	21.160	-11.056	-11.056	0.000	0.000	0.000	0.000
113	A	120	PRO	0	0.004	0.009	19.959	-0.117	-0.117	0.000	0.000	0.000	0.000
114	A	121	LYS	1	0.854	0.919	20.805	12.790	12.790	0.000	0.000	0.000	0.000
115	A	122	ILE	0	0.002	0.002	21.484	-0.671	-0.671	0.000	0.000	0.000	0.000
116	A	123	ILE	0	-0.032	-0.017	18.602	0.321	0.321	0.000	0.000	0.000	0.000
117	A	124	LYS	1	0.806	0.881	21.081	14.167	14.167	0.000	0.000	0.000	0.000
118	A	125	VAL	0	-0.008	-0.002	23.433	-0.193	-0.193	0.000	0.000	0.000	0.000
119	A	126	ILE	0	-0.002	0.018	21.520	0.198	0.198	0.000	0.000	0.000	0.000
120	A	127	GLU	-1	-0.745	-0.866	26.052	-9.939	-9.939	0.000	0.000	0.000	0.000
121	A	128	PRO	0	0.046	0.017	29.357	-0.182	-0.182	0.000	0.000	0.000	0.000
122	A	129	GLU	-1	-0.811	-0.898	31.151	-8.972	-8.972	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-0.818	-0.872	27.562	-10.474	-10.474	0.000	0.000	0.000	0.000
124	A	131	VAL	0	-0.007	-0.011	25.870	-0.221	-0.221	0.000	0.000	0.000	0.000
125	A	132	LYS	1	0.833	0.909	28.123	8.945	8.945	0.000	0.000	0.000	0.000
126	A	133	LYS	1	0.789	0.894	30.241	10.233	10.233	0.000	0.000	0.000	0.000
127	A	134	VAL	0	-0.035	-0.009	25.492	0.109	0.109	0.000	0.000	0.000	0.000
128	A	135	SER	0	-0.036	-0.025	26.144	-0.105	-0.105	0.000	0.000	0.000	0.000
129	A	136	GLY	0	0.041	0.034	27.935	0.058	0.058	0.000	0.000	0.000	0.000
130	A	137	TYR	0	-0.089	-0.070	26.751	0.338	0.338	0.000	0.000	0.000	0.000
131	A	138	SER	0	-0.031	-0.033	30.455	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	139	ARG	1	0.804	0.876	31.114	8.647	8.647	0.000	0.000	0.000	0.000
133	A	140	LEU	0	-0.005	-0.002	24.614	-0.106	-0.106	0.000	0.000	0.000	0.000
134	A	141	HIS	1	0.862	0.931	26.057	11.536	11.536	0.000	0.000	0.000	0.000
135	A	142	THR	0	-0.052	-0.046	20.876	-0.075	-0.075	0.000	0.000	0.000	0.000
136	A	143	VAL	0	0.024	0.025	17.350	-0.065	-0.065	0.000	0.000	0.000	0.000
137	A	144	HIS	1	0.876	0.944	16.048	16.023	16.023	0.000	0.000	0.000	0.000
138	A	146	GLY	0	0.070	0.038	11.956	-0.496	-0.496	0.000	0.000	0.000	0.000
139	A	147	PRO	0	-0.027	-0.015	8.111	-1.599	-1.599	0.000	0.000	0.000	0.000
140	A	148	ASP	-1	-0.846	-0.914	8.582	-23.110	-23.110	0.000	0.000	0.000	0.000
141	A	149	ALA	0	0.034	0.034	11.287	0.671	0.671	0.000	0.000	0.000	0.000
142	A	150	ILE	0	0.008	0.015	13.293	-0.786	-0.786	0.000	0.000	0.000	0.000
143	A	151	TYR	0	-0.051	-0.040	14.791	1.467	1.467	0.000	0.000	0.000	0.000
144	A	152	ILE	0	0.036	-0.010	18.210	-0.218	-0.218	0.000	0.000	0.000	0.000
145	A	153	SER	0	-0.022	-0.007	21.428	0.231	0.231	0.000	0.000	0.000	0.000
146	A	154	ALA	0	-0.021	-0.015	24.614	0.014	0.014	0.000	0.000	0.000	0.000
147	A	155	LEU	0	0.029	-0.007	28.064	0.067	0.067	0.000	0.000	0.000	0.000
148	A	156	GLY	0	0.053	0.010	31.510	0.252	0.252	0.000	0.000	0.000	0.000
149	A	157	ASN	0	-0.011	-0.005	32.231	-0.322	-0.322	0.000	0.000	0.000	0.000
150	A	158	GLU	-1	-0.884	-0.942	34.316	-8.958	-8.958	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.940	-0.969	35.380	-7.553	-7.553	0.000	0.000	0.000	0.000
152	A	160	GLY	0	-0.037	-0.018	36.945	0.183	0.183	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.841	-0.902	37.904	-7.570	-7.570	0.000	0.000	0.000	0.000
154	A	162	GLY	0	0.035	0.027	35.446	-0.307	-0.307	0.000	0.000	0.000	0.000
155	A	163	PRO	0	-0.066	-0.049	32.893	0.196	0.196	0.000	0.000	0.000	0.000
156	A	164	GLY	0	0.027	0.035	31.573	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	165	GLY	0	-0.044	-0.045	28.063	0.062	0.062	0.000	0.000	0.000	0.000
158	A	166	ILE	0	-0.035	-0.016	21.387	-0.176	-0.176	0.000	0.000	0.000	0.000
159	A	167	LEU	0	0.015	0.018	22.962	0.152	0.152	0.000	0.000	0.000	0.000
160	A	168	MET	0	-0.023	-0.005	17.101	-0.256	-0.256	0.000	0.000	0.000	0.000
161	A	169	LEU	0	-0.005	0.004	17.628	0.713	0.713	0.000	0.000	0.000	0.000
162	A	170	ASP	-1	-0.789	-0.885	15.485	-19.950	-19.950	0.000	0.000	0.000	0.000
163	A	171	HIS	0	-0.035	-0.032	9.788	1.134	1.134	0.000	0.000	0.000	0.000
164	A	172	TYR	0	-0.092	-0.049	8.671	-0.350	-0.350	0.000	0.000	0.000	0.000
165	A	173	SER	0	-0.033	-0.032	14.467	0.745	0.745	0.000	0.000	0.000	0.000
166	A	174	PHE	0	-0.016	-0.015	13.649	0.759	0.759	0.000	0.000	0.000	0.000
167	A	175	GLU	-1	-0.794	-0.881	18.225	-12.551	-12.551	0.000	0.000	0.000	0.000
168	A	176	PRO	0	-0.001	-0.017	20.414	-0.621	-0.621	0.000	0.000	0.000	0.000
169	A	177	LEU	0	-0.042	-0.010	17.464	0.190	0.190	0.000	0.000	0.000	0.000
170	A	178	GLY	0	0.046	0.009	22.087	0.585	0.585	0.000	0.000	0.000	0.000
171	A	179	LYS	1	0.840	0.919	23.459	9.732	9.732	0.000	0.000	0.000	0.000
172	A	180	TRP	0	0.007	0.001	19.306	0.029	0.029	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.771	-0.850	23.072	-11.699	-11.699	0.000	0.000	0.000	0.000
174	A	182	ILE	0	-0.064	-0.014	24.755	0.188	0.188	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.885	-0.957	27.398	-9.289	-9.289	0.000	0.000	0.000	0.000
176	A	184	ARG	1	0.826	0.896	29.088	9.991	9.991	0.000	0.000	0.000	0.000
177	A	185	GLY	0	0.017	0.025	30.779	0.082	0.082	0.000	0.000	0.000	0.000
178	A	186	ASP	-1	-0.805	-0.876	33.861	-8.535	-8.535	0.000	0.000	0.000	0.000
179	A	187	GLN	0	-0.024	0.004	30.391	0.031	0.031	0.000	0.000	0.000	0.000
180	A	188	TYR	0	0.014	0.005	33.510	-0.039	-0.039	0.000	0.000	0.000	0.000
181	A	189	LEU	0	0.063	0.033	33.923	-0.115	-0.115	0.000	0.000	0.000	0.000
182	A	190	ALA	0	0.008	0.019	28.818	-0.266	-0.266	0.000	0.000	0.000	0.000
183	A	191	TYR	0	-0.022	-0.035	28.584	0.388	0.388	0.000	0.000	0.000	0.000
184	A	192	ASP	-1	-0.774	-0.827	23.890	-13.323	-13.323	0.000	0.000	0.000	0.000
185	A	193	PHE	0	-0.015	-0.030	18.770	0.203	0.203	0.000	0.000	0.000	0.000
186	A	194	TRP	0	-0.034	-0.009	15.891	-0.129	-0.129	0.000	0.000	0.000	0.000
187	A	195	TRP	0	-0.004	-0.015	13.945	0.660	0.660	0.000	0.000	0.000	0.000
188	A	196	ASN	0	0.018	0.034	17.645	-1.002	-1.002	0.000	0.000	0.000	0.000
189	A	197	LEU	0	0.009	-0.020	11.509	0.107	0.107	0.000	0.000	0.000	0.000
190	A	198	PRO	0	0.003	0.004	13.610	0.103	0.103	0.000	0.000	0.000	0.000
191	A	199	ASN	0	-0.043	-0.033	15.552	0.862	0.862	0.000	0.000	0.000	0.000
192	A	200	GLU	-1	-0.923	-0.951	16.554	-15.983	-15.983	0.000	0.000	0.000	0.000
193	A	201	VAL	0	0.002	0.018	18.598	0.754	0.754	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.044	-0.015	19.774	-0.687	-0.687	0.000	0.000	0.000	0.000
195	A	203	VAL	0	0.009	0.007	21.712	0.605	0.605	0.000	0.000	0.000	0.000
196	A	204	SER	0	0.039	0.005	23.932	-0.420	-0.420	0.000	0.000	0.000	0.000
197	A	205	SER	0	-0.048	-0.049	26.476	0.281	0.281	0.000	0.000	0.000	0.000
198	A	206	GLU	-1	-0.825	-0.899	29.506	-8.945	-8.945	0.000	0.000	0.000	0.000
199	A	207	TRP	0	0.006	0.003	32.645	0.055	0.055	0.000	0.000	0.000	0.000
200	A	208	ALA	0	0.055	-0.004	34.421	0.265	0.265	0.000	0.000	0.000	0.000
201	A	209	VAL	0	-0.006	0.024	35.206	-0.244	-0.244	0.000	0.000	0.000	0.000
202	A	210	PRO	0	0.005	0.002	34.355	0.142	0.142	0.000	0.000	0.000	0.000
203	A	211	ASN	0	-0.025	-0.025	36.953	0.021	0.021	0.000	0.000	0.000	0.000
204	A	212	THR	0	-0.109	-0.041	39.605	0.274	0.274	0.000	0.000	0.000	0.000
205	A	213	ILE	0	-0.012	0.001	35.278	0.138	0.138	0.000	0.000	0.000	0.000
206	A	214	GLU	-1	-0.777	-0.854	36.568	-8.438	-8.438	0.000	0.000	0.000	0.000
207	A	215	ASP	-1	-0.866	-0.926	39.408	-7.222	-7.222	0.000	0.000	0.000	0.000
208	A	216	GLY	0	-0.072	-0.042	41.559	0.195	0.195	0.000	0.000	0.000	0.000
209	A	217	LEU	0	-0.037	-0.021	41.598	0.015	0.015	0.000	0.000	0.000	0.000
210	A	218	LYS	1	0.914	0.973	43.322	7.197	7.197	0.000	0.000	0.000	0.000
211	A	219	LEU	0	0.049	0.014	46.009	-0.060	-0.060	0.000	0.000	0.000	0.000
212	A	220	GLU	-1	-0.865	-0.938	47.531	-6.512	-6.512	0.000	0.000	0.000	0.000
213	A	221	HIS	0	-0.044	-0.043	44.192	-0.134	-0.134	0.000	0.000	0.000	0.000
214	A	222	LEU	0	-0.028	-0.002	42.328	-0.122	-0.122	0.000	0.000	0.000	0.000
215	A	223	LYS	1	0.860	0.909	43.435	6.401	6.401	0.000	0.000	0.000	0.000
216	A	224	ASP	-1	-0.809	-0.901	44.692	-6.744	-6.744	0.000	0.000	0.000	0.000
217	A	225	ARG	1	0.942	0.984	42.062	6.920	6.920	0.000	0.000	0.000	0.000
218	A	226	TYR	0	0.010	0.009	38.138	-0.225	-0.225	0.000	0.000	0.000	0.000
219	A	227	GLY	0	0.032	0.022	36.632	0.144	0.144	0.000	0.000	0.000	0.000
220	A	228	ASN	0	-0.049	-0.043	36.432	-0.067	-0.067	0.000	0.000	0.000	0.000
221	A	229	ARG	1	0.823	0.895	34.678	8.664	8.664	0.000	0.000	0.000	0.000
222	A	230	ILE	0	-0.017	0.014	27.711	-0.208	-0.208	0.000	0.000	0.000	0.000
223	A	231	HIS	0	-0.050	-0.047	29.074	0.144	0.144	0.000	0.000	0.000	0.000
224	A	232	PHE	0	0.027	-0.003	26.630	-0.443	-0.443	0.000	0.000	0.000	0.000
225	A	233	TRP	0	0.007	-0.019	23.906	0.397	0.397	0.000	0.000	0.000	0.000
226	A	234	ASP	-1	-0.847	-0.900	22.534	-13.476	-13.476	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.003	-0.039	16.290	0.087	0.087	0.000	0.000	0.000	0.000
228	A	236	ARG	1	0.965	0.988	18.237	15.073	15.073	0.000	0.000	0.000	0.000
229	A	237	LYS	1	0.837	0.906	19.614	12.455	12.455	0.000	0.000	0.000	0.000
230	A	238	ARG	1	0.865	0.940	20.433	14.024	14.024	0.000	0.000	0.000	0.000
231	A	239	LYS	1	0.946	0.974	23.484	11.250	11.250	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.838	0.923	26.510	9.204	9.204	0.000	0.000	0.000	0.000
233	A	241	ILE	0	-0.065	-0.048	26.741	0.313	0.313	0.000	0.000	0.000	0.000
234	A	242	HIS	0	0.012	0.012	29.888	0.316	0.316	0.000	0.000	0.000	0.000
235	A	243	SER	0	-0.013	0.013	30.904	-0.230	-0.230	0.000	0.000	0.000	0.000
236	A	244	LEU	0	-0.021	0.003	32.777	0.232	0.232	0.000	0.000	0.000	0.000
237	A	245	THR	0	0.030	0.011	34.907	-0.207	-0.207	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.019	-0.010	32.602	0.049	0.049	0.000	0.000	0.000	0.000
239	A	247	GLY	0	0.059	0.026	37.244	0.066	0.066	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.941	-0.970	40.979	-6.999	-6.999	0.000	0.000	0.000	0.000
241	A	249	GLU	-1	-0.854	-0.925	43.434	-7.338	-7.338	0.000	0.000	0.000	0.000
242	A	250	ASN	0	-0.093	-0.040	39.447	0.081	0.081	0.000	0.000	0.000	0.000
243	A	251	ARG	1	0.804	0.885	39.337	7.469	7.469	0.000	0.000	0.000	0.000
244	A	252	MET	0	-0.043	-0.006	35.820	-0.083	-0.083	0.000	0.000	0.000	0.000
245	A	253	ALA	0	0.074	0.043	32.615	-0.037	-0.037	0.000	0.000	0.000	0.000
246	A	254	LEU	0	0.008	-0.018	30.673	-0.201	-0.201	0.000	0.000	0.000	0.000
247	A	255	GLU	-1	-0.740	-0.824	25.695	-12.256	-12.256	0.000	0.000	0.000	0.000
248	A	256	LEU	0	-0.023	-0.001	24.344	0.242	0.242	0.000	0.000	0.000	0.000
249	A	257	ARG	1	0.774	0.859	22.622	12.036	12.036	0.000	0.000	0.000	0.000
250	A	258	PRO	0	-0.002	0.005	20.017	0.512	0.512	0.000	0.000	0.000	0.000
251	A	259	LEU	0	-0.015	0.002	21.275	-0.188	-0.188	0.000	0.000	0.000	0.000
252	A	260	HIS	1	0.796	0.871	16.890	15.106	15.106	0.000	0.000	0.000	0.000
253	A	261	ASP	-1	-0.788	-0.856	16.691	-16.818	-16.818	0.000	0.000	0.000	0.000
254	A	262	PRO	0	0.027	0.015	14.772	0.701	0.701	0.000	0.000	0.000	0.000
255	A	263	THR	0	-0.098	-0.075	17.888	0.674	0.674	0.000	0.000	0.000	0.000
256	A	264	LYS	1	0.847	0.911	20.670	14.410	14.410	0.000	0.000	0.000	0.000
257	A	265	LEU	0	-0.020	-0.005	22.309	-0.368	-0.368	0.000	0.000	0.000	0.000
258	A	266	MET	0	0.009	-0.004	24.063	0.602	0.602	0.000	0.000	0.000	0.000
259	A	267	GLY	0	0.027	0.024	24.062	-0.748	-0.748	0.000	0.000	0.000	0.000
260	A	268	PHE	0	-0.007	0.004	25.764	0.519	0.519	0.000	0.000	0.000	0.000
261	A	269	ILE	0	0.014	0.004	27.292	-0.403	-0.403	0.000	0.000	0.000	0.000
262	A	270	ASN	0	-0.024	-0.011	29.846	0.046	0.046	0.000	0.000	0.000	0.000
263	A	271	MET	0	-0.054	0.021	32.634	-0.179	-0.179	0.000	0.000	0.000	0.000
264	A	272	VAL	0	0.012	-0.011	35.148	0.166	0.166	0.000	0.000	0.000	0.000
265	A	273	VAL	0	-0.019	0.006	37.387	0.157	0.157	0.000	0.000	0.000	0.000
266	A	274	SER	0	0.028	0.025	41.093	0.013	0.013	0.000	0.000	0.000	0.000
267	A	275	LEU	0	-0.022	-0.039	43.642	0.132	0.132	0.000	0.000	0.000	0.000
268	A	276	LYS	1	0.867	0.932	46.488	6.757	6.757	0.000	0.000	0.000	0.000
269	A	277	ASP	-1	-0.821	-0.884	46.262	-6.731	-6.731	0.000	0.000	0.000	0.000
270	A	278	LEU	0	-0.050	-0.014	45.097	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	279	SER	0	-0.025	-0.018	43.072	-0.168	-0.168	0.000	0.000	0.000	0.000
272	A	280	SER	0	0.002	-0.018	37.727	-0.068	-0.068	0.000	0.000	0.000	0.000
273	A	281	SER	0	0.017	0.000	37.729	0.071	0.071	0.000	0.000	0.000	0.000
274	A	282	ILE	0	-0.043	-0.011	31.729	-0.203	-0.203	0.000	0.000	0.000	0.000
275	A	283	TRP	0	0.009	-0.017	32.979	0.248	0.248	0.000	0.000	0.000	0.000
276	A	284	LEU	0	0.006	0.007	29.169	-0.376	-0.376	0.000	0.000	0.000	0.000
277	A	285	TRP	0	0.006	-0.007	23.049	0.198	0.198	0.000	0.000	0.000	0.000
278	A	286	PHE	0	-0.003	-0.025	28.259	-0.510	-0.510	0.000	0.000	0.000	0.000
279	A	287	TYR	0	-0.022	-0.002	27.266	0.299	0.299	0.000	0.000	0.000	0.000
280	A	288	GLU	-1	-0.917	-0.974	29.158	-9.671	-9.671	0.000	0.000	0.000	0.000
281	A	289	ASP	-1	-0.903	-0.949	31.907	-8.649	-8.649	0.000	0.000	0.000	0.000
282	A	290	GLY	0	-0.054	-0.026	31.341	0.174	0.174	0.000	0.000	0.000	0.000
283	A	291	LYS	1	0.865	0.940	32.371	8.817	8.817	0.000	0.000	0.000	0.000
284	A	292	TRP	0	0.036	0.019	24.624	-0.238	-0.238	0.000	0.000	0.000	0.000
285	A	293	ASN	0	-0.033	-0.017	31.282	0.635	0.635	0.000	0.000	0.000	0.000
286	A	294	ALA	0	0.033	-0.002	32.058	-0.369	-0.369	0.000	0.000	0.000	0.000
287	A	295	GLU	-1	-0.917	-0.940	34.132	-8.281	-8.281	0.000	0.000	0.000	0.000
288	A	296	LYS	1	0.839	0.924	35.286	7.350	7.350	0.000	0.000	0.000	0.000
289	A	297	VAL	0	0.000	-0.002	33.151	0.133	0.133	0.000	0.000	0.000	0.000
290	A	298	ILE	0	-0.051	-0.026	33.551	0.095	0.095	0.000	0.000	0.000	0.000
291	A	299	GLU	-1	-0.845	-0.908	37.510	-7.411	-7.411	0.000	0.000	0.000	0.000
292	A	300	ILE	0	-0.075	-0.033	37.295	0.099	0.099	0.000	0.000	0.000	0.000
293	A	301	PRO	0	0.044	0.016	41.436	-0.028	-0.028	0.000	0.000	0.000	0.000
294	A	302	ALA	0	0.027	0.008	44.564	-0.093	-0.093	0.000	0.000	0.000	0.000
295	A	303	GLU	-1	-0.934	-0.970	45.753	-6.664	-6.664	0.000	0.000	0.000	0.000
296	A	304	PRO	0	-0.020	-0.004	48.230	0.026	0.026	0.000	0.000	0.000	0.000
297	A	305	LEU	0	-0.011	-0.026	49.467	0.001	0.001	0.000	0.000	0.000	0.000
298	A	306	GLU	-1	-0.880	-0.934	52.789	-5.362	-5.362	0.000	0.000	0.000	0.000
299	A	307	GLY	0	0.003	0.004	55.287	0.042	0.042	0.000	0.000	0.000	0.000
300	A	308	ASN	0	-0.043	-0.039	51.740	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	309	LEU	0	0.049	0.044	50.071	-0.138	-0.138	0.000	0.000	0.000	0.000
302	A	310	PRO	0	0.017	0.026	46.840	0.136	0.136	0.000	0.000	0.000	0.000
303	A	311	GLU	-1	-0.860	-0.963	49.995	-5.839	-5.839	0.000	0.000	0.000	0.000
304	A	312	ILE	0	-0.027	-0.007	45.515	0.081	0.081	0.000	0.000	0.000	0.000
305	A	313	LEU	0	0.012	-0.011	45.791	-0.034	-0.034	0.000	0.000	0.000	0.000
306	A	314	LYS	1	0.842	0.938	49.992	5.963	5.963	0.000	0.000	0.000	0.000
307	A	315	PRO	0	-0.020	-0.016	52.596	0.083	0.083	0.000	0.000	0.000	0.000
308	A	316	PHE	0	-0.002	-0.003	50.172	0.062	0.062	0.000	0.000	0.000	0.000
309	A	317	LYS	1	0.818	0.931	52.975	5.501	5.501	0.000	0.000	0.000	0.000
310	A	318	ALA	0	0.056	0.032	49.627	0.032	0.032	0.000	0.000	0.000	0.000
311	A	319	VAL	0	-0.017	-0.001	44.553	-0.040	-0.040	0.000	0.000	0.000	0.000
312	A	320	PRO	0	0.047	0.024	42.923	-0.045	-0.045	0.000	0.000	0.000	0.000
313	A	321	PRO	0	0.016	-0.010	39.669	-0.065	-0.065	0.000	0.000	0.000	0.000
314	A	322	LEU	0	-0.012	-0.004	38.814	-0.150	-0.150	0.000	0.000	0.000	0.000
315	A	323	VAL	0	0.006	0.002	33.432	-0.137	-0.137	0.000	0.000	0.000	0.000
316	A	324	THR	0	-0.014	-0.025	32.908	0.044	0.044	0.000	0.000	0.000	0.000
317	A	325	ASP	-1	-0.769	-0.888	27.189	-11.828	-11.828	0.000	0.000	0.000	0.000
318	A	326	ILE	0	-0.068	-0.037	27.050	0.344	0.344	0.000	0.000	0.000	0.000
319	A	327	ASP	-1	-0.795	-0.911	22.391	-14.134	-14.134	0.000	0.000	0.000	0.000
320	A	328	ILE	0	0.002	0.012	22.550	0.521	0.521	0.000	0.000	0.000	0.000
321	A	329	SER	0	0.009	-0.002	21.588	-0.543	-0.543	0.000	0.000	0.000	0.000
322	A	330	LEU	0	0.001	-0.009	15.389	-0.189	-0.189	0.000	0.000	0.000	0.000
323	A	331	ASP	-1	-0.863	-0.918	18.937	-13.383	-13.383	0.000	0.000	0.000	0.000
324	A	332	ASP	-1	-0.834	-0.916	20.859	-14.429	-14.429	0.000	0.000	0.000	0.000
325	A	333	LYS	1	0.886	0.967	23.228	11.018	11.018	0.000	0.000	0.000	0.000
326	A	334	PHE	0	-0.025	-0.013	25.501	0.593	0.593	0.000	0.000	0.000	0.000
327	A	335	LEU	0	0.007	0.010	25.995	-0.453	-0.453	0.000	0.000	0.000	0.000
328	A	336	TYR	0	0.016	0.003	25.695	0.635	0.635	0.000	0.000	0.000	0.000
329	A	337	LEU	0	0.005	0.003	29.130	-0.144	-0.144	0.000	0.000	0.000	0.000
330	A	338	SER	0	-0.009	-0.003	31.625	0.215	0.215	0.000	0.000	0.000	0.000
331	A	339	LEU	0	-0.056	-0.037	33.299	0.074	0.074	0.000	0.000	0.000	0.000
332	A	340	TRP	0	0.028	0.003	35.889	0.231	0.231	0.000	0.000	0.000	0.000
333	A	341	GLY	0	0.044	0.038	37.640	0.154	0.154	0.000	0.000	0.000	0.000
334	A	342	ILE	0	-0.007	-0.007	41.302	0.098	0.098	0.000	0.000	0.000	0.000
335	A	343	GLY	0	0.040	0.020	39.266	0.147	0.147	0.000	0.000	0.000	0.000
336	A	344	GLU	-1	-0.784	-0.886	37.586	-7.570	-7.570	0.000	0.000	0.000	0.000
337	A	345	VAL	0	0.047	0.041	30.948	-0.162	-0.162	0.000	0.000	0.000	0.000
338	A	346	ARG	1	0.821	0.899	33.397	8.276	8.276	0.000	0.000	0.000	0.000
339	A	347	GLN	0	0.087	0.062	29.037	0.017	0.017	0.000	0.000	0.000	0.000
340	A	348	TYR	0	0.004	-0.020	31.125	0.425	0.425	0.000	0.000	0.000	0.000
341	A	349	ASP	-1	-0.810	-0.881	30.472	-10.348	-10.348	0.000	0.000	0.000	0.000
342	A	350	ILE	0	-0.003	-0.032	26.227	0.329	0.329	0.000	0.000	0.000	0.000
343	A	351	SER	0	-0.008	-0.036	29.190	-0.286	-0.286	0.000	0.000	0.000	0.000
344	A	352	ASN	0	-0.052	-0.016	30.257	-0.234	-0.234	0.000	0.000	0.000	0.000
345	A	353	PRO	0	0.025	0.001	28.455	0.243	0.243	0.000	0.000	0.000	0.000
346	A	354	PHE	0	0.062	0.028	31.048	0.083	0.083	0.000	0.000	0.000	0.000
347	A	355	LYS	1	0.870	0.935	34.421	8.110	8.110	0.000	0.000	0.000	0.000
348	A	356	PRO	0	0.018	0.023	33.068	0.001	0.001	0.000	0.000	0.000	0.000
349	A	357	VAL	0	-0.025	-0.004	34.447	0.345	0.345	0.000	0.000	0.000	0.000
350	A	358	LEU	0	-0.077	-0.018	34.879	-0.222	-0.222	0.000	0.000	0.000	0.000
351	A	359	THR	0	-0.012	-0.027	32.940	0.158	0.158	0.000	0.000	0.000	0.000
352	A	360	GLY	0	0.007	0.003	34.412	0.013	0.013	0.000	0.000	0.000	0.000
353	A	361	LYS	1	0.826	0.896	35.384	7.519	7.519	0.000	0.000	0.000	0.000
354	A	362	VAL	0	0.015	0.030	34.373	0.165	0.165	0.000	0.000	0.000	0.000
355	A	363	LYS	1	0.840	0.914	37.393	7.223	7.223	0.000	0.000	0.000	0.000
356	A	364	LEU	0	-0.019	-0.019	34.481	-0.017	-0.017	0.000	0.000	0.000	0.000
357	A	365	GLY	0	0.050	0.025	38.769	-0.085	-0.085	0.000	0.000	0.000	0.000
358	A	366	GLY	0	0.019	-0.017	41.054	0.084	0.084	0.000	0.000	0.000	0.000
359	A	367	ILE	0	-0.052	-0.023	42.089	0.182	0.182	0.000	0.000	0.000	0.000
360	A	368	PHE	0	-0.038	-0.016	44.662	0.137	0.137	0.000	0.000	0.000	0.000
361	A	369	HIS	0	0.012	0.011	41.944	0.232	0.232	0.000	0.000	0.000	0.000
362	A	370	ARG	1	0.847	0.927	44.245	6.962	6.962	0.000	0.000	0.000	0.000
363	A	371	ALA	0	-0.022	0.008	41.778	0.093	0.093	0.000	0.000	0.000	0.000
364	A	372	ASP	-1	-0.753	-0.868	41.809	-7.051	-7.051	0.000	0.000	0.000	0.000
365	A	373	HIS	0	0.053	0.019	35.106	0.136	0.136	0.000	0.000	0.000	0.000
366	A	374	PRO	0	0.036	0.019	38.249	0.172	0.172	0.000	0.000	0.000	0.000
367	A	375	ALA	0	-0.097	-0.043	38.713	0.148	0.148	0.000	0.000	0.000	0.000
368	A	376	GLY	0	-0.010	-0.011	40.779	0.112	0.112	0.000	0.000	0.000	0.000
369	A	377	HIS	1	0.844	0.926	37.497	8.116	8.116	0.000	0.000	0.000	0.000
370	A	378	LYS	1	0.914	0.958	41.549	6.599	6.599	0.000	0.000	0.000	0.000
371	A	379	LEU	0	-0.037	-0.007	37.502	-0.144	-0.144	0.000	0.000	0.000	0.000
372	A	380	THR	0	0.034	0.039	40.202	0.066	0.066	0.000	0.000	0.000	0.000
373	A	381	GLY	0	0.045	0.021	39.032	-0.215	-0.215	0.000	0.000	0.000	0.000
374	A	382	ALA	0	0.000	0.014	37.723	0.180	0.180	0.000	0.000	0.000	0.000
375	A	383	PRO	0	-0.023	-0.004	33.278	-0.188	-0.188	0.000	0.000	0.000	0.000
376	A	384	GLN	0	0.029	0.015	30.525	0.112	0.112	0.000	0.000	0.000	0.000
377	A	385	MET	0	-0.028	0.035	25.742	-0.033	-0.033	0.000	0.000	0.000	0.000
378	A	386	LEU	0	-0.035	-0.024	26.861	0.281	0.281	0.000	0.000	0.000	0.000
379	A	387	GLU	-1	-0.751	-0.840	20.294	-15.102	-15.102	0.000	0.000	0.000	0.000
380	A	388	ILE	0	-0.038	-0.008	21.563	0.518	0.518	0.000	0.000	0.000	0.000
381	A	389	SER	0	-0.017	-0.021	19.122	-0.613	-0.613	0.000	0.000	0.000	0.000
382	A	390	ARG	1	0.874	0.919	12.835	19.699	19.699	0.000	0.000	0.000	0.000
383	A	391	ASP	-1	-0.845	-0.899	17.035	-13.596	-13.596	0.000	0.000	0.000	0.000
384	A	392	GLY	0	-0.013	-0.011	19.275	0.513	0.513	0.000	0.000	0.000	0.000
385	A	393	ARG	1	0.898	0.958	22.052	12.762	12.762	0.000	0.000	0.000	0.000
386	A	394	ARG	1	0.756	0.857	19.984	13.881	13.881	0.000	0.000	0.000	0.000
387	A	395	VAL	0	0.016	0.013	23.710	-0.472	-0.472	0.000	0.000	0.000	0.000
388	A	396	TYR	0	-0.047	-0.055	22.043	0.660	0.660	0.000	0.000	0.000	0.000
389	A	397	VAL	0	-0.010	-0.007	26.485	-0.074	-0.074	0.000	0.000	0.000	0.000
390	A	398	THR	0	-0.018	-0.024	28.172	0.221	0.221	0.000	0.000	0.000	0.000
391	A	399	ASN	0	0.023	-0.021	30.815	-0.153	-0.153	0.000	0.000	0.000	0.000
392	A	400	SER	0	-0.039	-0.005	33.066	0.205	0.205	0.000	0.000	0.000	0.000
393	A	401	LEU	0	-0.014	0.006	32.767	-0.330	-0.330	0.000	0.000	0.000	0.000
394	A	402	TYR	0	0.022	-0.009	33.345	-0.228	-0.228	0.000	0.000	0.000	0.000
395	A	403	SER	0	0.028	-0.010	35.670	0.398	0.398	0.000	0.000	0.000	0.000
396	A	404	THR	0	-0.037	-0.047	38.110	0.127	0.127	0.000	0.000	0.000	0.000
397	A	405	TRP	0	0.013	-0.002	38.443	0.152	0.152	0.000	0.000	0.000	0.000
398	A	406	ASP	-1	-0.728	-0.866	37.402	-8.435	-8.435	0.000	0.000	0.000	0.000
399	A	407	ASN	0	-0.016	-0.015	40.299	0.064	0.064	0.000	0.000	0.000	0.000
400	A	408	GLN	0	-0.005	0.020	43.310	0.036	0.036	0.000	0.000	0.000	0.000
401	A	409	PHE	0	0.005	-0.011	41.989	0.168	0.168	0.000	0.000	0.000	0.000
402	A	410	TYR	0	-0.039	-0.035	40.290	0.154	0.154	0.000	0.000	0.000	0.000
403	A	411	PRO	0	0.002	0.000	44.289	-0.067	-0.067	0.000	0.000	0.000	0.000
404	A	412	GLU	-1	-0.956	-0.970	46.691	-6.530	-6.530	0.000	0.000	0.000	0.000
405	A	413	GLY	0	0.002	0.006	44.049	0.031	0.031	0.000	0.000	0.000	0.000
406	A	414	LEU	0	-0.088	-0.027	36.780	0.004	0.004	0.000	0.000	0.000	0.000
407	A	415	LYS	1	0.864	0.911	38.897	7.157	7.157	0.000	0.000	0.000	0.000
408	A	416	GLY	0	0.017	0.012	34.681	-0.033	-0.033	0.000	0.000	0.000	0.000
409	A	417	TRP	0	-0.016	-0.012	33.178	0.029	0.029	0.000	0.000	0.000	0.000
410	A	418	MET	0	-0.013	-0.007	25.865	-0.358	-0.358	0.000	0.000	0.000	0.000
411	A	419	VAL	0	-0.033	-0.009	30.938	0.172	0.172	0.000	0.000	0.000	0.000
412	A	420	LYS	1	0.847	0.937	26.540	10.082	10.082	0.000	0.000	0.000	0.000
413	A	421	LEU	0	-0.019	0.000	28.705	0.417	0.417	0.000	0.000	0.000	0.000
414	A	422	ASN	0	-0.038	-0.044	28.212	-0.733	-0.733	0.000	0.000	0.000	0.000
415	A	423	ALA	0	0.004	-0.002	26.839	0.351	0.351	0.000	0.000	0.000	0.000
416	A	424	ASN	0	0.003	-0.008	27.927	-0.462	-0.462	0.000	0.000	0.000	0.000
417	A	425	PRO	0	0.024	0.012	25.723	0.003	0.003	0.000	0.000	0.000	0.000
418	A	426	SER	0	-0.051	-0.038	27.590	-0.244	-0.244	0.000	0.000	0.000	0.000
419	A	427	GLY	0	0.017	0.027	30.697	0.302	0.302	0.000	0.000	0.000	0.000
420	A	428	GLY	0	-0.006	-0.016	32.647	0.209	0.209	0.000	0.000	0.000	0.000
421	A	429	LEU	0	-0.043	-0.027	30.497	-0.367	-0.367	0.000	0.000	0.000	0.000
422	A	430	GLU	-1	-0.894	-0.930	32.639	-7.914	-7.914	0.000	0.000	0.000	0.000
423	A	431	ILE	0	-0.019	-0.011	32.725	-0.314	-0.314	0.000	0.000	0.000	0.000
424	A	432	ASP	-1	-0.807	-0.891	31.078	-9.487	-9.487	0.000	0.000	0.000	0.000
425	A	433	LYS	1	0.946	0.968	33.231	7.672	7.672	0.000	0.000	0.000	0.000
426	A	434	GLU	-1	-0.930	-0.985	33.274	-8.610	-8.610	0.000	0.000	0.000	0.000
427	A	435	PHE	0	-0.043	-0.014	27.337	-0.032	-0.032	0.000	0.000	0.000	0.000
428	A	436	PHE	0	-0.033	-0.042	32.113	0.205	0.205	0.000	0.000	0.000	0.000
429	A	437	VAL	0	-0.015	0.014	29.269	-0.008	-0.008	0.000	0.000	0.000	0.000
430	A	438	ASP	-1	-0.862	-0.922	32.666	-8.038	-8.038	0.000	0.000	0.000	0.000
431	A	439	PHE	0	-0.034	-0.047	28.952	-0.124	-0.124	0.000	0.000	0.000	0.000
432	A	440	GLY	0	0.010	0.008	34.804	0.013	0.013	0.000	0.000	0.000	0.000
433	A	441	GLU	-1	-0.864	-0.924	38.485	-7.251	-7.251	0.000	0.000	0.000	0.000
434	A	442	ALA	0	-0.059	-0.007	34.355	0.019	0.019	0.000	0.000	0.000	0.000
435	A	443	ARG	1	0.824	0.888	34.794	8.102	8.102	0.000	0.000	0.000	0.000
436	A	444	SER	0	0.010	0.000	29.980	-0.142	-0.142	0.000	0.000	0.000	0.000
437	A	445	HIS	0	0.017	-0.013	28.530	-0.204	-0.204	0.000	0.000	0.000	0.000
438	A	446	GLN	0	0.036	0.046	22.211	-0.117	-0.117	0.000	0.000	0.000	0.000
439	A	447	VAL	0	0.051	0.015	22.128	0.003	0.003	0.000	0.000	0.000	0.000
440	A	448	ARG	1	0.774	0.882	17.933	14.970	14.970	0.000	0.000	0.000	0.000
441	A	449	LEU	0	-0.006	0.007	17.292	0.332	0.332	0.000	0.000	0.000	0.000
442	A	450	SER	0	-0.005	-0.001	15.245	-0.888	-0.888	0.000	0.000	0.000	0.000
443	A	451	GLY	0	0.018	-0.005	11.234	0.286	0.286	0.000	0.000	0.000	0.000
444	A	452	GLY	0	-0.019	0.013	11.468	-1.472	-1.472	0.000	0.000	0.000	0.000
445	A	453	ASP	-1	-0.769	-0.912	13.264	-15.994	-15.994	0.000	0.000	0.000	0.000
446	A	454	ALA	0	-0.029	-0.006	15.749	-1.035	-1.035	0.000	0.000	0.000	0.000
447	A	455	SER	0	0.005	-0.019	18.333	-0.020	-0.020	0.000	0.000	0.000	0.000
448	A	456	SER	0	-0.038	-0.031	13.750	0.131	0.131	0.000	0.000	0.000	0.000
449	A	457	ASP	-1	-0.755	-0.811	10.270	-27.475	-27.475	0.000	0.000	0.000	0.000
450	A	458	SER	0	0.014	0.026	12.154	1.623	1.623	0.000	0.000	0.000	0.000
451	A	459	TYR	0	-0.006	-0.020	10.298	-2.171	-2.171	0.000	0.000	0.000	0.000
452	A	461	TYR	0	-0.049	-0.032	7.369	2.453	2.453	0.000	0.000	0.000	0.000
453	A	462	PRO	0	-0.010	0.001	12.943	0.614	0.614	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ARG)