FMO DATABASE

FMODB ID: LJG49

Calculation Name: 2ECE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

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	-9535120.401685
FMO2-HF: Nuclear repulsion	9354752.733134
FMO2-HF: Total energy	-180367.668551
FMO2-MP2: Total energy	-180899.222934

3D Structure Molmil

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.
-38.017	-31.724	2.661	-2.785	-6.166	-0.015

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 : 0.968 / q_NPA : 0.982

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	0.002	-0.007	2.885	-6.237	-2.584	0.204	-1.726	-2.131	-0.005
4	A	11	THR	0	-0.043	-0.033	5.353	3.942	4.082	-0.001	-0.006	-0.133	0.000
5	A	12	PHE	0	-0.050	0.008	2.521	-0.349	0.932	0.425	-0.365	-1.340	-0.003
6	A	13	TYR	0	0.003	-0.052	5.050	-1.751	-1.674	-0.001	-0.002	-0.074	0.000
7	A	14	PRO	0	0.008	-0.004	6.052	0.790	0.790	0.000	0.000	0.000	0.000
8	A	15	SER	0	0.038	0.007	8.138	1.698	1.698	0.000	0.000	0.000	0.000
9	A	16	PRO	0	0.104	0.055	11.754	-0.584	-0.584	0.000	0.000	0.000	0.000
10	A	17	LYS	1	0.978	0.994	14.587	16.939	16.939	0.000	0.000	0.000	0.000
11	A	18	MET	0	-0.056	-0.043	9.802	0.650	0.650	0.000	0.000	0.000	0.000
12	A	19	ALA	0	0.064	0.036	11.302	-0.309	-0.309	0.000	0.000	0.000	0.000
13	A	20	MET	0	-0.063	-0.019	12.188	0.525	0.525	0.000	0.000	0.000	0.000
14	A	21	LYS	1	0.864	0.935	14.076	15.834	15.834	0.000	0.000	0.000	0.000
15	A	22	ALA	0	0.027	0.038	10.824	0.001	0.001	0.000	0.000	0.000	0.000
16	A	23	PRO	0	-0.008	-0.008	11.892	1.126	1.126	0.000	0.000	0.000	0.000
17	A	24	PRO	0	0.006	0.010	14.573	-0.625	-0.625	0.000	0.000	0.000	0.000
18	A	25	GLU	-1	-0.731	-0.810	16.428	-14.919	-14.919	0.000	0.000	0.000	0.000
19	A	26	ASP	-1	-0.854	-0.926	17.344	-14.594	-14.594	0.000	0.000	0.000	0.000
20	A	27	LEU	0	-0.061	-0.048	18.283	0.828	0.828	0.000	0.000	0.000	0.000
21	A	28	ALA	0	0.023	0.016	19.305	-0.615	-0.615	0.000	0.000	0.000	0.000
22	A	29	TYR	0	-0.062	-0.034	16.685	0.118	0.118	0.000	0.000	0.000	0.000
23	A	30	VAL	0	0.020	-0.007	21.819	-0.080	-0.080	0.000	0.000	0.000	0.000
24	A	31	ALA	0	0.028	0.031	24.986	0.174	0.174	0.000	0.000	0.000	0.000
25	A	32	CYS	0	-0.041	-0.020	26.573	0.331	0.331	0.000	0.000	0.000	0.000
26	A	33	LEU	0	-0.024	-0.009	30.182	-0.063	-0.063	0.000	0.000	0.000	0.000
27	A	34	TYR	0	0.038	0.016	33.257	0.147	0.147	0.000	0.000	0.000	0.000
28	A	35	THR	0	0.012	0.036	35.046	0.337	0.337	0.000	0.000	0.000	0.000
29	A	36	GLY	0	0.009	-0.004	37.517	-0.071	-0.071	0.000	0.000	0.000	0.000
30	A	37	THR	0	-0.053	-0.059	38.631	0.196	0.196	0.000	0.000	0.000	0.000
31	A	38	GLY	0	0.005	0.011	41.436	0.165	0.165	0.000	0.000	0.000	0.000
32	A	39	ILE	0	-0.039	-0.015	40.478	0.140	0.140	0.000	0.000	0.000	0.000
33	A	40	ASN	0	-0.004	-0.004	40.668	-0.261	-0.261	0.000	0.000	0.000	0.000
34	A	41	ARG	1	0.917	0.954	37.364	7.925	7.925	0.000	0.000	0.000	0.000
35	A	42	ALA	0	0.046	0.041	33.458	0.007	0.007	0.000	0.000	0.000	0.000
36	A	43	ASP	-1	-0.733	-0.858	31.215	-9.322	-9.322	0.000	0.000	0.000	0.000
37	A	44	PHE	0	-0.009	-0.025	29.111	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	45	ILE	0	0.036	0.035	22.676	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	46	ALA	0	-0.039	-0.020	26.112	0.126	0.126	0.000	0.000	0.000	0.000
40	A	47	VAL	0	-0.004	0.002	22.068	-0.504	-0.504	0.000	0.000	0.000	0.000
41	A	48	VAL	0	0.007	-0.005	24.007	0.494	0.494	0.000	0.000	0.000	0.000
42	A	49	ASP	-1	-0.780	-0.847	23.474	-12.411	-12.411	0.000	0.000	0.000	0.000
43	A	50	VAL	0	0.017	-0.005	21.610	0.561	0.561	0.000	0.000	0.000	0.000
44	A	51	ASN	0	0.026	0.022	21.246	0.472	0.472	0.000	0.000	0.000	0.000
45	A	52	PRO	0	-0.016	-0.031	23.855	0.329	0.329	0.000	0.000	0.000	0.000
46	A	53	LYS	1	0.906	0.952	24.691	11.401	11.401	0.000	0.000	0.000	0.000
47	A	54	SER	0	-0.054	-0.035	25.115	0.257	0.257	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.889	-0.947	27.095	-9.184	-9.184	0.000	0.000	0.000	0.000
49	A	56	THR	0	-0.123	-0.080	27.130	0.314	0.314	0.000	0.000	0.000	0.000
50	A	57	TYR	0	0.018	0.015	26.668	-0.293	-0.293	0.000	0.000	0.000	0.000
51	A	58	SER	0	0.004	-0.004	27.778	0.342	0.342	0.000	0.000	0.000	0.000
52	A	59	LYS	1	0.942	0.986	28.810	9.373	9.373	0.000	0.000	0.000	0.000
53	A	60	ILE	0	-0.008	0.000	28.125	-0.391	-0.391	0.000	0.000	0.000	0.000
54	A	61	VAL	0	-0.065	-0.048	24.982	0.299	0.299	0.000	0.000	0.000	0.000
55	A	62	HIS	0	0.037	0.026	25.178	0.216	0.216	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.946	0.979	27.295	9.106	9.106	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.008	0.004	23.726	0.092	0.092	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.958	-0.995	27.171	-9.307	-9.307	0.000	0.000	0.000	0.000
59	A	66	LEU	0	-0.025	-0.008	27.012	-0.209	-0.209	0.000	0.000	0.000	0.000
60	A	67	PRO	0	-0.033	-0.014	29.738	0.288	0.288	0.000	0.000	0.000	0.000
61	A	68	TYR	0	-0.048	-0.029	31.511	0.438	0.438	0.000	0.000	0.000	0.000
62	A	69	ILE	0	0.011	-0.012	34.120	-0.129	-0.129	0.000	0.000	0.000	0.000
63	A	70	ASN	0	-0.026	-0.016	36.412	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	71	ASP	-1	-0.718	-0.788	30.772	-10.081	-10.081	0.000	0.000	0.000	0.000
65	A	72	GLU	-1	-0.743	-0.842	32.300	-8.951	-8.951	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.042	-0.012	26.839	-0.302	-0.302	0.000	0.000	0.000	0.000
67	A	74	HIS	0	0.042	0.009	27.678	0.125	0.125	0.000	0.000	0.000	0.000
68	A	75	HIS	1	0.804	0.881	23.864	11.703	11.703	0.000	0.000	0.000	0.000
69	A	76	PHE	0	-0.008	-0.007	19.854	0.065	0.065	0.000	0.000	0.000	0.000
70	A	77	GLY	0	0.036	0.027	17.824	-0.110	-0.110	0.000	0.000	0.000	0.000
71	A	78	TRP	0	0.019	0.017	12.709	-0.097	-0.097	0.000	0.000	0.000	0.000
72	A	79	ASN	0	0.049	0.030	10.508	0.538	0.538	0.000	0.000	0.000	0.000
73	A	80	ALA	0	0.009	0.001	7.787	-0.589	-0.589	0.000	0.000	0.000	0.000
74	A	81	CYS	0	-0.021	0.006	8.672	1.521	1.521	0.000	0.000	0.000	0.000
75	A	82	SER	0	0.049	0.013	6.698	-4.463	-4.463	0.000	0.000	0.000	0.000
76	A	83	SER	0	-0.038	-0.005	7.043	-3.242	-3.242	0.000	0.000	0.000	0.000
77	A	84	ALA	0	0.037	0.010	4.235	0.402	0.504	-0.001	-0.010	-0.091	0.000
78	A	85	LEU	0	-0.067	-0.030	2.325	-10.353	-9.492	2.038	-0.664	-2.234	-0.007
79	A	86	CYS	0	-0.027	-0.004	5.131	5.355	5.390	-0.002	-0.002	-0.030	0.000
80	A	87	PRO	0	0.026	0.019	6.594	-3.258	-3.258	0.000	0.000	0.000	0.000
81	A	88	ASN	0	0.001	-0.002	8.031	-2.208	-2.208	0.000	0.000	0.000	0.000
82	A	89	GLY	0	-0.040	-0.009	5.703	2.205	2.205	0.000	0.000	0.000	0.000
83	A	90	LYS	1	0.857	0.929	5.436	20.967	20.967	0.000	0.000	0.000	0.000
84	A	91	PRO	0	-0.026	-0.009	4.217	-7.313	-7.169	-0.001	-0.010	-0.133	0.000
85	A	92	ASN	0	-0.031	-0.030	4.807	2.815	2.815	0.000	0.000	0.000	0.000
86	A	93	ILE	0	0.033	0.050	5.388	4.348	4.348	0.000	0.000	0.000	0.000
87	A	94	GLU	-1	-0.888	-0.971	5.272	-35.479	-35.479	0.000	0.000	0.000	0.000
88	A	95	ARG	1	0.751	0.839	7.003	30.092	30.092	0.000	0.000	0.000	0.000
89	A	96	ARG	1	0.764	0.867	9.402	21.398	21.398	0.000	0.000	0.000	0.000
90	A	97	PHE	0	0.013	0.004	12.182	1.530	1.530	0.000	0.000	0.000	0.000
91	A	98	LEU	0	-0.019	0.004	15.204	-0.632	-0.632	0.000	0.000	0.000	0.000
92	A	99	ILE	0	-0.001	-0.009	16.242	0.419	0.419	0.000	0.000	0.000	0.000
93	A	100	VAL	0	0.009	-0.023	19.378	0.116	0.116	0.000	0.000	0.000	0.000
94	A	101	PRO	0	0.036	0.021	22.717	0.271	0.271	0.000	0.000	0.000	0.000
95	A	102	GLY	0	0.000	0.013	25.501	0.137	0.137	0.000	0.000	0.000	0.000
96	A	103	LEU	0	-0.045	-0.021	29.269	0.044	0.044	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.850	0.917	30.669	8.526	8.526	0.000	0.000	0.000	0.000
98	A	105	SER	0	-0.037	-0.034	31.430	0.042	0.042	0.000	0.000	0.000	0.000
99	A	106	SER	0	-0.008	-0.003	29.490	0.103	0.103	0.000	0.000	0.000	0.000
100	A	107	ARG	1	0.835	0.941	28.176	9.651	9.651	0.000	0.000	0.000	0.000
101	A	108	ILE	0	0.007	0.004	21.912	-0.231	-0.231	0.000	0.000	0.000	0.000
102	A	109	TYR	0	-0.040	-0.069	24.034	0.103	0.103	0.000	0.000	0.000	0.000
103	A	110	ILE	0	-0.014	0.005	18.122	-0.596	-0.596	0.000	0.000	0.000	0.000
104	A	111	ILE	0	0.001	-0.018	19.696	0.415	0.415	0.000	0.000	0.000	0.000
105	A	112	ASP	-1	-0.750	-0.847	15.743	-19.132	-19.132	0.000	0.000	0.000	0.000
106	A	113	THR	0	-0.037	-0.036	14.799	0.572	0.572	0.000	0.000	0.000	0.000
107	A	114	LYS	1	0.909	0.974	9.539	24.810	24.810	0.000	0.000	0.000	0.000
108	A	115	PRO	0	0.011	-0.015	14.785	0.483	0.483	0.000	0.000	0.000	0.000
109	A	116	ASN	0	0.045	0.009	15.853	-0.612	-0.612	0.000	0.000	0.000	0.000
110	A	117	PRO	0	0.040	0.031	15.554	0.376	0.376	0.000	0.000	0.000	0.000
111	A	118	ARG	1	0.889	0.940	18.163	12.439	12.439	0.000	0.000	0.000	0.000
112	A	119	GLU	-1	-0.997	-0.992	21.160	-10.859	-10.859	0.000	0.000	0.000	0.000
113	A	120	PRO	0	0.005	0.008	20.029	-0.173	-0.173	0.000	0.000	0.000	0.000
114	A	121	LYS	1	0.936	0.967	20.805	12.637	12.637	0.000	0.000	0.000	0.000
115	A	122	ILE	0	0.010	0.009	21.484	-0.666	-0.666	0.000	0.000	0.000	0.000
116	A	123	ILE	0	-0.047	-0.022	18.633	0.327	0.327	0.000	0.000	0.000	0.000
117	A	124	LYS	1	0.819	0.902	21.092	14.137	14.137	0.000	0.000	0.000	0.000
118	A	125	VAL	0	-0.002	0.002	23.534	-0.193	-0.193	0.000	0.000	0.000	0.000
119	A	126	ILE	0	-0.008	0.019	21.752	0.173	0.173	0.000	0.000	0.000	0.000
120	A	127	GLU	-1	-0.774	-0.908	26.210	-9.884	-9.884	0.000	0.000	0.000	0.000
121	A	128	PRO	0	0.021	0.001	29.555	-0.158	-0.158	0.000	0.000	0.000	0.000
122	A	129	GLU	-1	-0.792	-0.914	31.383	-8.929	-8.929	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-0.968	-0.960	27.494	-10.607	-10.607	0.000	0.000	0.000	0.000
124	A	131	VAL	0	-0.016	-0.015	26.083	-0.212	-0.212	0.000	0.000	0.000	0.000
125	A	132	LYS	1	0.867	0.944	28.361	8.850	8.850	0.000	0.000	0.000	0.000
126	A	133	LYS	1	0.932	0.984	31.087	9.880	9.880	0.000	0.000	0.000	0.000
127	A	134	VAL	0	-0.039	-0.006	25.686	0.115	0.115	0.000	0.000	0.000	0.000
128	A	135	SER	0	-0.041	-0.030	26.453	-0.086	-0.086	0.000	0.000	0.000	0.000
129	A	136	GLY	0	0.031	0.032	28.263	0.052	0.052	0.000	0.000	0.000	0.000
130	A	137	TYR	0	-0.081	-0.049	27.147	0.335	0.335	0.000	0.000	0.000	0.000
131	A	138	SER	0	-0.028	-0.036	30.771	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	139	ARG	1	0.798	0.877	31.483	8.613	8.613	0.000	0.000	0.000	0.000
133	A	140	LEU	0	-0.006	-0.002	24.976	-0.091	-0.091	0.000	0.000	0.000	0.000
134	A	141	HIS	1	0.861	0.924	26.413	11.332	11.332	0.000	0.000	0.000	0.000
135	A	142	THR	0	-0.059	-0.046	21.335	-0.044	-0.044	0.000	0.000	0.000	0.000
136	A	143	VAL	0	0.033	0.033	17.696	-0.052	-0.052	0.000	0.000	0.000	0.000
137	A	144	HIS	1	0.875	0.946	16.550	15.904	15.904	0.000	0.000	0.000	0.000
138	A	146	GLY	0	0.060	0.028	12.444	-0.405	-0.405	0.000	0.000	0.000	0.000
139	A	147	PRO	0	-0.026	-0.013	8.746	-1.493	-1.493	0.000	0.000	0.000	0.000
140	A	148	ASP	-1	-0.854	-0.928	9.026	-22.592	-22.592	0.000	0.000	0.000	0.000
141	A	149	ALA	0	0.032	0.016	11.712	0.518	0.518	0.000	0.000	0.000	0.000
142	A	150	ILE	0	0.006	0.020	13.660	-0.701	-0.701	0.000	0.000	0.000	0.000
143	A	151	TYR	0	-0.031	-0.028	15.096	1.431	1.431	0.000	0.000	0.000	0.000
144	A	152	ILE	0	0.034	-0.010	18.607	-0.212	-0.212	0.000	0.000	0.000	0.000
145	A	153	SER	0	-0.019	-0.001	21.825	0.225	0.225	0.000	0.000	0.000	0.000
146	A	154	ALA	0	-0.013	-0.009	25.042	0.010	0.010	0.000	0.000	0.000	0.000
147	A	155	LEU	0	0.027	-0.010	28.470	0.073	0.073	0.000	0.000	0.000	0.000
148	A	156	GLY	0	0.042	0.005	31.935	0.250	0.250	0.000	0.000	0.000	0.000
149	A	157	ASN	0	0.029	0.028	32.606	-0.336	-0.336	0.000	0.000	0.000	0.000
150	A	158	GLU	-1	-0.887	-0.954	34.677	-8.943	-8.943	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.964	-0.981	35.700	-7.446	-7.446	0.000	0.000	0.000	0.000
152	A	160	GLY	0	-0.031	-0.009	37.317	0.176	0.176	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.836	-0.893	38.276	-7.473	-7.473	0.000	0.000	0.000	0.000
154	A	162	GLY	0	0.015	0.014	35.852	-0.302	-0.302	0.000	0.000	0.000	0.000
155	A	163	PRO	0	-0.079	-0.053	33.528	0.180	0.180	0.000	0.000	0.000	0.000
156	A	164	GLY	0	0.052	0.047	31.987	-0.031	-0.031	0.000	0.000	0.000	0.000
157	A	165	GLY	0	-0.060	-0.055	28.485	0.075	0.075	0.000	0.000	0.000	0.000
158	A	166	ILE	0	-0.028	-0.014	21.816	-0.159	-0.159	0.000	0.000	0.000	0.000
159	A	167	LEU	0	0.014	0.016	22.926	0.163	0.163	0.000	0.000	0.000	0.000
160	A	168	MET	0	-0.016	-0.007	17.427	-0.227	-0.227	0.000	0.000	0.000	0.000
161	A	169	LEU	0	-0.011	0.006	17.875	0.658	0.658	0.000	0.000	0.000	0.000
162	A	170	ASP	-1	-0.825	-0.918	16.028	-19.530	-19.530	0.000	0.000	0.000	0.000
163	A	171	HIS	0	-0.041	-0.034	10.459	0.598	0.598	0.000	0.000	0.000	0.000
164	A	172	TYR	0	-0.092	-0.041	8.629	-0.489	-0.489	0.000	0.000	0.000	0.000
165	A	173	SER	0	-0.005	0.006	14.463	0.696	0.696	0.000	0.000	0.000	0.000
166	A	174	PHE	0	0.011	-0.007	14.249	0.674	0.674	0.000	0.000	0.000	0.000
167	A	175	GLU	-1	-0.833	-0.921	18.346	-12.264	-12.264	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.021	-0.005	20.576	-0.642	-0.642	0.000	0.000	0.000	0.000
169	A	177	LEU	0	-0.043	-0.013	17.720	0.196	0.196	0.000	0.000	0.000	0.000
170	A	178	GLY	0	0.042	0.007	22.346	0.573	0.573	0.000	0.000	0.000	0.000
171	A	179	LYS	1	0.834	0.916	23.847	9.697	9.697	0.000	0.000	0.000	0.000
172	A	180	TRP	0	0.017	0.011	20.115	-0.047	-0.047	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.778	-0.860	23.546	-11.681	-11.681	0.000	0.000	0.000	0.000
174	A	182	ILE	0	-0.068	-0.012	25.296	0.174	0.174	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.918	-0.967	27.869	-9.146	-9.146	0.000	0.000	0.000	0.000
176	A	184	ARG	1	0.859	0.921	30.006	9.804	9.804	0.000	0.000	0.000	0.000
177	A	185	GLY	0	0.012	0.020	31.338	0.084	0.084	0.000	0.000	0.000	0.000
178	A	186	ASP	-1	-0.852	-0.914	34.438	-8.402	-8.402	0.000	0.000	0.000	0.000
179	A	187	GLN	0	-0.014	0.000	30.868	0.002	0.002	0.000	0.000	0.000	0.000
180	A	188	TYR	0	0.019	0.006	34.069	-0.033	-0.033	0.000	0.000	0.000	0.000
181	A	189	LEU	0	0.061	0.025	34.367	-0.119	-0.119	0.000	0.000	0.000	0.000
182	A	190	ALA	0	0.010	0.011	29.223	-0.250	-0.250	0.000	0.000	0.000	0.000
183	A	191	TYR	0	-0.015	-0.018	29.064	0.350	0.350	0.000	0.000	0.000	0.000
184	A	192	ASP	-1	-0.770	-0.830	24.339	-13.121	-13.121	0.000	0.000	0.000	0.000
185	A	193	PHE	0	-0.018	-0.034	19.148	0.218	0.218	0.000	0.000	0.000	0.000
186	A	194	TRP	0	-0.025	-0.001	16.152	-0.157	-0.157	0.000	0.000	0.000	0.000
187	A	195	TRP	0	0.001	-0.012	14.373	0.650	0.650	0.000	0.000	0.000	0.000
188	A	196	ASN	0	0.029	0.050	18.214	-0.964	-0.964	0.000	0.000	0.000	0.000
189	A	197	LEU	0	-0.002	-0.027	12.043	0.092	0.092	0.000	0.000	0.000	0.000
190	A	198	PRO	0	0.004	0.003	14.244	0.077	0.077	0.000	0.000	0.000	0.000
191	A	199	ASN	0	-0.038	-0.030	16.214	0.821	0.821	0.000	0.000	0.000	0.000
192	A	200	GLU	-1	-0.946	-0.958	17.314	-15.569	-15.569	0.000	0.000	0.000	0.000
193	A	201	VAL	0	0.008	0.023	19.245	0.701	0.701	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.054	-0.020	20.214	-0.655	-0.655	0.000	0.000	0.000	0.000
195	A	203	VAL	0	0.006	0.003	22.313	0.603	0.603	0.000	0.000	0.000	0.000
196	A	204	SER	0	0.053	0.012	24.451	-0.408	-0.408	0.000	0.000	0.000	0.000
197	A	205	SER	0	-0.040	-0.035	26.987	0.265	0.265	0.000	0.000	0.000	0.000
198	A	206	GLU	-1	-0.827	-0.907	30.022	-8.849	-8.849	0.000	0.000	0.000	0.000
199	A	207	TRP	0	0.006	0.015	33.148	0.055	0.055	0.000	0.000	0.000	0.000
200	A	208	ALA	0	0.053	-0.004	34.913	0.262	0.262	0.000	0.000	0.000	0.000
201	A	209	VAL	0	-0.003	0.022	35.660	-0.240	-0.240	0.000	0.000	0.000	0.000
202	A	210	PRO	0	-0.001	-0.003	34.810	0.142	0.142	0.000	0.000	0.000	0.000
203	A	211	ASN	0	-0.013	-0.032	37.363	0.034	0.034	0.000	0.000	0.000	0.000
204	A	212	THR	0	-0.131	-0.046	40.028	0.255	0.255	0.000	0.000	0.000	0.000
205	A	213	ILE	0	-0.018	-0.002	36.051	0.129	0.129	0.000	0.000	0.000	0.000
206	A	214	GLU	-1	-0.797	-0.878	36.890	-8.374	-8.374	0.000	0.000	0.000	0.000
207	A	215	ASP	-1	-0.900	-0.946	39.815	-7.165	-7.165	0.000	0.000	0.000	0.000
208	A	216	GLY	0	-0.086	-0.045	42.000	0.183	0.183	0.000	0.000	0.000	0.000
209	A	217	LEU	0	-0.037	-0.025	41.955	0.016	0.016	0.000	0.000	0.000	0.000
210	A	218	LYS	1	0.979	0.999	43.729	6.960	6.960	0.000	0.000	0.000	0.000
211	A	219	LEU	0	0.045	0.014	46.264	-0.063	-0.063	0.000	0.000	0.000	0.000
212	A	220	GLU	-1	-0.887	-0.946	47.963	-6.385	-6.385	0.000	0.000	0.000	0.000
213	A	221	HIS	0	-0.033	-0.041	44.560	-0.103	-0.103	0.000	0.000	0.000	0.000
214	A	222	LEU	0	-0.025	-0.003	42.652	-0.116	-0.116	0.000	0.000	0.000	0.000
215	A	223	LYS	1	0.933	0.968	43.940	6.410	6.410	0.000	0.000	0.000	0.000
216	A	224	ASP	-1	-0.854	-0.942	45.198	-6.680	-6.680	0.000	0.000	0.000	0.000
217	A	225	ARG	1	0.923	0.966	42.581	6.811	6.811	0.000	0.000	0.000	0.000
218	A	226	TYR	0	0.010	0.013	38.580	-0.226	-0.226	0.000	0.000	0.000	0.000
219	A	227	GLY	0	0.028	0.020	37.123	0.142	0.142	0.000	0.000	0.000	0.000
220	A	228	ASN	0	-0.039	-0.031	36.954	-0.135	-0.135	0.000	0.000	0.000	0.000
221	A	229	ARG	1	0.857	0.929	35.062	8.589	8.589	0.000	0.000	0.000	0.000
222	A	230	ILE	0	-0.011	0.018	28.209	-0.199	-0.199	0.000	0.000	0.000	0.000
223	A	231	HIS	0	-0.070	-0.063	29.412	0.153	0.153	0.000	0.000	0.000	0.000
224	A	232	PHE	0	0.027	-0.003	27.221	-0.417	-0.417	0.000	0.000	0.000	0.000
225	A	233	TRP	0	0.004	-0.023	24.503	0.373	0.373	0.000	0.000	0.000	0.000
226	A	234	ASP	-1	-0.859	-0.912	22.882	-13.331	-13.331	0.000	0.000	0.000	0.000
227	A	235	LEU	0	0.003	-0.041	16.722	0.084	0.084	0.000	0.000	0.000	0.000
228	A	236	ARG	1	0.994	1.007	19.011	14.409	14.409	0.000	0.000	0.000	0.000
229	A	237	LYS	1	0.820	0.898	20.149	11.881	11.881	0.000	0.000	0.000	0.000
230	A	238	ARG	1	0.878	0.945	21.031	13.649	13.649	0.000	0.000	0.000	0.000
231	A	239	LYS	1	0.965	0.980	24.019	11.243	11.243	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.873	0.949	27.109	9.110	9.110	0.000	0.000	0.000	0.000
233	A	241	ILE	0	-0.075	-0.048	27.728	0.309	0.309	0.000	0.000	0.000	0.000
234	A	242	HIS	0	0.003	0.003	30.515	0.302	0.302	0.000	0.000	0.000	0.000
235	A	243	SER	0	-0.012	0.003	31.568	-0.230	-0.230	0.000	0.000	0.000	0.000
236	A	244	LEU	0	-0.021	0.002	33.165	0.235	0.235	0.000	0.000	0.000	0.000
237	A	245	THR	0	0.038	0.016	35.439	-0.195	-0.195	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.003	-0.002	33.137	0.053	0.053	0.000	0.000	0.000	0.000
239	A	247	GLY	0	0.060	0.039	37.717	0.067	0.067	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.939	-0.974	41.417	-6.880	-6.880	0.000	0.000	0.000	0.000
241	A	249	GLU	-1	-0.913	-0.954	43.974	-7.151	-7.151	0.000	0.000	0.000	0.000
242	A	250	ASN	0	-0.068	-0.035	39.819	0.130	0.130	0.000	0.000	0.000	0.000
243	A	251	ARG	1	0.777	0.874	39.849	7.403	7.403	0.000	0.000	0.000	0.000
244	A	252	MET	0	-0.036	-0.005	36.253	-0.078	-0.078	0.000	0.000	0.000	0.000
245	A	253	ALA	0	0.075	0.038	33.046	-0.035	-0.035	0.000	0.000	0.000	0.000
246	A	254	LEU	0	0.011	-0.014	30.955	-0.196	-0.196	0.000	0.000	0.000	0.000
247	A	255	GLU	-1	-0.784	-0.879	25.987	-12.038	-12.038	0.000	0.000	0.000	0.000
248	A	256	LEU	0	-0.031	-0.005	24.872	0.224	0.224	0.000	0.000	0.000	0.000
249	A	257	ARG	1	0.799	0.889	22.744	11.958	11.958	0.000	0.000	0.000	0.000
250	A	258	PRO	0	-0.004	0.003	20.357	0.486	0.486	0.000	0.000	0.000	0.000
251	A	259	LEU	0	-0.013	0.003	21.478	-0.176	-0.176	0.000	0.000	0.000	0.000
252	A	260	HIS	1	0.783	0.870	17.096	14.986	14.986	0.000	0.000	0.000	0.000
253	A	261	ASP	-1	-0.840	-0.901	16.864	-16.663	-16.663	0.000	0.000	0.000	0.000
254	A	262	PRO	0	0.022	0.010	15.031	0.687	0.687	0.000	0.000	0.000	0.000
255	A	263	THR	0	-0.102	-0.074	18.015	0.634	0.634	0.000	0.000	0.000	0.000
256	A	264	LYS	1	0.909	0.961	20.771	13.883	13.883	0.000	0.000	0.000	0.000
257	A	265	LEU	0	-0.010	-0.001	22.477	-0.353	-0.353	0.000	0.000	0.000	0.000
258	A	266	MET	0	0.000	-0.009	24.254	0.605	0.605	0.000	0.000	0.000	0.000
259	A	267	GLY	0	0.019	0.018	24.234	-0.723	-0.723	0.000	0.000	0.000	0.000
260	A	268	PHE	0	-0.005	0.007	25.952	0.515	0.515	0.000	0.000	0.000	0.000
261	A	269	ILE	0	0.016	0.004	27.500	-0.392	-0.392	0.000	0.000	0.000	0.000
262	A	270	ASN	0	-0.023	-0.010	30.059	0.040	0.040	0.000	0.000	0.000	0.000
263	A	271	MET	0	-0.063	0.019	32.858	-0.167	-0.167	0.000	0.000	0.000	0.000
264	A	272	VAL	0	0.021	-0.005	35.425	0.159	0.159	0.000	0.000	0.000	0.000
265	A	273	VAL	0	-0.002	0.026	37.618	0.147	0.147	0.000	0.000	0.000	0.000
266	A	274	SER	0	0.039	0.048	41.321	0.010	0.010	0.000	0.000	0.000	0.000
267	A	275	LEU	0	-0.030	-0.041	43.886	0.129	0.129	0.000	0.000	0.000	0.000
268	A	276	LYS	1	0.922	0.969	46.827	6.551	6.551	0.000	0.000	0.000	0.000
269	A	277	ASP	-1	-0.871	-0.956	46.556	-6.679	-6.679	0.000	0.000	0.000	0.000
270	A	278	LEU	0	-0.040	-0.016	45.388	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	279	SER	0	-0.014	0.002	43.347	-0.183	-0.183	0.000	0.000	0.000	0.000
272	A	280	SER	0	0.009	-0.026	37.944	-0.085	-0.085	0.000	0.000	0.000	0.000
273	A	281	SER	0	0.004	-0.005	37.944	0.073	0.073	0.000	0.000	0.000	0.000
274	A	282	ILE	0	-0.031	-0.005	31.978	-0.195	-0.195	0.000	0.000	0.000	0.000
275	A	283	TRP	0	0.000	-0.022	33.192	0.245	0.245	0.000	0.000	0.000	0.000
276	A	284	LEU	0	-0.004	0.005	29.283	-0.364	-0.364	0.000	0.000	0.000	0.000
277	A	285	TRP	0	0.005	-0.005	23.502	0.206	0.206	0.000	0.000	0.000	0.000
278	A	286	PHE	0	0.012	-0.022	28.592	-0.507	-0.507	0.000	0.000	0.000	0.000
279	A	287	TYR	0	-0.011	0.008	27.947	0.332	0.332	0.000	0.000	0.000	0.000
280	A	288	GLU	-1	-0.941	-0.980	29.790	-9.464	-9.464	0.000	0.000	0.000	0.000
281	A	289	ASP	-1	-0.893	-0.942	32.548	-8.590	-8.590	0.000	0.000	0.000	0.000
282	A	290	GLY	0	-0.060	-0.032	32.012	0.169	0.169	0.000	0.000	0.000	0.000
283	A	291	LYS	1	0.899	0.955	33.026	8.449	8.449	0.000	0.000	0.000	0.000
284	A	292	TRP	0	0.034	0.023	25.338	-0.212	-0.212	0.000	0.000	0.000	0.000
285	A	293	ASN	0	-0.063	-0.039	31.973	0.617	0.617	0.000	0.000	0.000	0.000
286	A	294	ALA	0	0.028	-0.006	32.506	-0.357	-0.357	0.000	0.000	0.000	0.000
287	A	295	GLU	-1	-0.916	-0.943	34.519	-8.197	-8.197	0.000	0.000	0.000	0.000
288	A	296	LYS	1	0.835	0.919	35.475	7.255	7.255	0.000	0.000	0.000	0.000
289	A	297	VAL	0	-0.003	-0.004	33.413	0.136	0.136	0.000	0.000	0.000	0.000
290	A	298	ILE	0	-0.038	-0.019	33.960	0.092	0.092	0.000	0.000	0.000	0.000
291	A	299	GLU	-1	-0.851	-0.909	37.727	-7.306	-7.306	0.000	0.000	0.000	0.000
292	A	300	ILE	0	-0.071	-0.029	37.407	0.087	0.087	0.000	0.000	0.000	0.000
293	A	301	PRO	0	0.053	0.018	41.588	-0.031	-0.031	0.000	0.000	0.000	0.000
294	A	302	ALA	0	0.020	0.006	44.623	-0.094	-0.094	0.000	0.000	0.000	0.000
295	A	303	GLU	-1	-0.940	-0.972	45.936	-6.536	-6.536	0.000	0.000	0.000	0.000
296	A	304	PRO	0	-0.022	-0.008	48.188	0.028	0.028	0.000	0.000	0.000	0.000
297	A	305	LEU	0	0.009	-0.014	49.547	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	306	GLU	-1	-0.965	-0.983	52.729	-5.357	-5.357	0.000	0.000	0.000	0.000
299	A	307	GLY	0	0.012	-0.007	55.210	0.044	0.044	0.000	0.000	0.000	0.000
300	A	308	ASN	0	-0.030	-0.028	51.414	-0.029	-0.029	0.000	0.000	0.000	0.000
301	A	309	LEU	0	0.029	0.033	50.226	-0.132	-0.132	0.000	0.000	0.000	0.000
302	A	310	PRO	0	0.012	0.019	46.846	0.134	0.134	0.000	0.000	0.000	0.000
303	A	311	GLU	-1	-0.859	-0.962	49.941	-5.781	-5.781	0.000	0.000	0.000	0.000
304	A	312	ILE	0	-0.013	-0.002	45.843	0.081	0.081	0.000	0.000	0.000	0.000
305	A	313	LEU	0	0.002	-0.014	45.896	-0.030	-0.030	0.000	0.000	0.000	0.000
306	A	314	LYS	1	0.843	0.946	50.137	5.908	5.908	0.000	0.000	0.000	0.000
307	A	315	PRO	0	-0.024	-0.019	52.860	0.082	0.082	0.000	0.000	0.000	0.000
308	A	316	PHE	0	0.010	0.003	50.570	0.064	0.064	0.000	0.000	0.000	0.000
309	A	317	LYS	1	0.873	0.979	53.203	5.523	5.523	0.000	0.000	0.000	0.000
310	A	318	ALA	0	0.058	0.033	49.680	0.032	0.032	0.000	0.000	0.000	0.000
311	A	319	VAL	0	-0.026	-0.003	44.477	-0.038	-0.038	0.000	0.000	0.000	0.000
312	A	320	PRO	0	0.030	0.013	43.266	-0.044	-0.044	0.000	0.000	0.000	0.000
313	A	321	PRO	0	-0.009	-0.009	39.770	-0.070	-0.070	0.000	0.000	0.000	0.000
314	A	322	LEU	0	0.005	-0.002	38.911	-0.147	-0.147	0.000	0.000	0.000	0.000
315	A	323	VAL	0	0.012	0.002	33.688	-0.142	-0.142	0.000	0.000	0.000	0.000
316	A	324	THR	0	-0.018	-0.030	32.905	0.044	0.044	0.000	0.000	0.000	0.000
317	A	325	ASP	-1	-0.779	-0.903	27.242	-11.654	-11.654	0.000	0.000	0.000	0.000
318	A	326	ILE	0	-0.071	-0.035	27.141	0.347	0.347	0.000	0.000	0.000	0.000
319	A	327	ASP	-1	-0.789	-0.913	22.516	-13.870	-13.870	0.000	0.000	0.000	0.000
320	A	328	ILE	0	-0.007	0.009	22.708	0.456	0.456	0.000	0.000	0.000	0.000
321	A	329	SER	0	0.000	-0.006	21.597	-0.531	-0.531	0.000	0.000	0.000	0.000
322	A	330	LEU	0	0.005	-0.010	15.387	-0.196	-0.196	0.000	0.000	0.000	0.000
323	A	331	ASP	-1	-0.861	-0.915	18.990	-13.289	-13.289	0.000	0.000	0.000	0.000
324	A	332	ASP	-1	-0.814	-0.915	21.112	-14.124	-14.124	0.000	0.000	0.000	0.000
325	A	333	LYS	1	0.900	0.968	23.273	11.014	11.014	0.000	0.000	0.000	0.000
326	A	334	PHE	0	-0.028	-0.014	25.554	0.566	0.566	0.000	0.000	0.000	0.000
327	A	335	LEU	0	0.023	0.016	26.025	-0.456	-0.456	0.000	0.000	0.000	0.000
328	A	336	TYR	0	0.022	0.007	25.776	0.599	0.599	0.000	0.000	0.000	0.000
329	A	337	LEU	0	-0.002	-0.002	29.107	-0.148	-0.148	0.000	0.000	0.000	0.000
330	A	338	SER	0	-0.015	-0.005	31.544	0.225	0.225	0.000	0.000	0.000	0.000
331	A	339	LEU	0	-0.042	-0.030	33.248	0.066	0.066	0.000	0.000	0.000	0.000
332	A	340	TRP	0	0.025	0.003	35.887	0.232	0.232	0.000	0.000	0.000	0.000
333	A	341	GLY	0	0.036	0.030	37.561	0.152	0.152	0.000	0.000	0.000	0.000
334	A	342	ILE	0	0.003	0.001	41.239	0.098	0.098	0.000	0.000	0.000	0.000
335	A	343	GLY	0	0.036	0.013	39.195	0.142	0.142	0.000	0.000	0.000	0.000
336	A	344	GLU	-1	-0.843	-0.919	37.545	-7.582	-7.582	0.000	0.000	0.000	0.000
337	A	345	VAL	0	0.046	0.041	30.987	-0.164	-0.164	0.000	0.000	0.000	0.000
338	A	346	ARG	1	0.821	0.895	33.375	8.213	8.213	0.000	0.000	0.000	0.000
339	A	347	GLN	0	0.099	0.069	29.014	0.093	0.093	0.000	0.000	0.000	0.000
340	A	348	TYR	0	0.000	-0.013	31.146	0.420	0.420	0.000	0.000	0.000	0.000
341	A	349	ASP	-1	-0.832	-0.879	30.513	-10.127	-10.127	0.000	0.000	0.000	0.000
342	A	350	ILE	0	-0.003	-0.036	26.400	0.322	0.322	0.000	0.000	0.000	0.000
343	A	351	SER	0	-0.019	-0.043	29.110	-0.290	-0.290	0.000	0.000	0.000	0.000
344	A	352	ASN	0	-0.042	-0.012	30.168	-0.243	-0.243	0.000	0.000	0.000	0.000
345	A	353	PRO	0	0.023	0.002	28.798	0.216	0.216	0.000	0.000	0.000	0.000
346	A	354	PHE	0	0.069	0.026	31.233	0.087	0.087	0.000	0.000	0.000	0.000
347	A	355	LYS	1	0.866	0.934	34.600	8.041	8.041	0.000	0.000	0.000	0.000
348	A	356	PRO	0	0.016	0.021	33.275	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	357	VAL	0	-0.011	0.003	34.506	0.339	0.339	0.000	0.000	0.000	0.000
350	A	358	LEU	0	-0.080	-0.025	34.928	-0.208	-0.208	0.000	0.000	0.000	0.000
351	A	359	THR	0	-0.024	-0.039	32.974	0.161	0.161	0.000	0.000	0.000	0.000
352	A	360	GLY	0	0.018	0.009	34.435	0.017	0.017	0.000	0.000	0.000	0.000
353	A	361	LYS	1	0.897	0.951	35.395	7.472	7.472	0.000	0.000	0.000	0.000
354	A	362	VAL	0	0.011	0.032	34.360	0.166	0.166	0.000	0.000	0.000	0.000
355	A	363	LYS	1	0.889	0.942	37.376	7.172	7.172	0.000	0.000	0.000	0.000
356	A	364	LEU	0	-0.017	-0.018	34.348	-0.015	-0.015	0.000	0.000	0.000	0.000
357	A	365	GLY	0	0.050	0.027	38.711	-0.079	-0.079	0.000	0.000	0.000	0.000
358	A	366	GLY	0	0.022	-0.017	40.954	0.086	0.086	0.000	0.000	0.000	0.000
359	A	367	ILE	0	-0.061	-0.031	42.013	0.184	0.184	0.000	0.000	0.000	0.000
360	A	368	PHE	0	-0.041	-0.012	44.591	0.137	0.137	0.000	0.000	0.000	0.000
361	A	369	HIS	0	-0.027	-0.037	41.758	0.239	0.239	0.000	0.000	0.000	0.000
362	A	370	ARG	1	0.884	0.948	44.172	6.934	6.934	0.000	0.000	0.000	0.000
363	A	371	ALA	0	-0.016	0.012	41.724	0.091	0.091	0.000	0.000	0.000	0.000
364	A	372	ASP	-1	-0.762	-0.878	41.741	-7.031	-7.031	0.000	0.000	0.000	0.000
365	A	373	HIS	0	0.034	0.005	34.879	0.141	0.141	0.000	0.000	0.000	0.000
366	A	374	PRO	0	0.037	0.023	38.191	0.183	0.183	0.000	0.000	0.000	0.000
367	A	375	ALA	0	-0.099	-0.048	38.688	0.144	0.144	0.000	0.000	0.000	0.000
368	A	376	GLY	0	-0.012	-0.013	40.725	0.110	0.110	0.000	0.000	0.000	0.000
369	A	377	HIS	1	0.861	0.941	37.776	8.040	8.040	0.000	0.000	0.000	0.000
370	A	378	LYS	1	0.923	0.967	41.465	6.566	6.566	0.000	0.000	0.000	0.000
371	A	379	LEU	0	-0.031	-0.008	37.526	-0.143	-0.143	0.000	0.000	0.000	0.000
372	A	380	THR	0	0.037	0.042	40.133	0.062	0.062	0.000	0.000	0.000	0.000
373	A	381	GLY	0	0.036	0.013	38.923	-0.210	-0.210	0.000	0.000	0.000	0.000
374	A	382	ALA	0	-0.001	0.013	37.626	0.180	0.180	0.000	0.000	0.000	0.000
375	A	383	PRO	0	-0.025	-0.003	33.283	-0.195	-0.195	0.000	0.000	0.000	0.000
376	A	384	GLN	0	0.035	0.034	30.525	0.119	0.119	0.000	0.000	0.000	0.000
377	A	385	MET	0	-0.013	0.040	25.598	-0.057	-0.057	0.000	0.000	0.000	0.000
378	A	386	LEU	0	-0.035	-0.026	26.793	0.278	0.278	0.000	0.000	0.000	0.000
379	A	387	GLU	-1	-0.738	-0.813	20.588	-14.659	-14.659	0.000	0.000	0.000	0.000
380	A	388	ILE	0	-0.056	-0.022	21.408	0.495	0.495	0.000	0.000	0.000	0.000
381	A	389	SER	0	-0.015	-0.017	19.101	-0.619	-0.619	0.000	0.000	0.000	0.000
382	A	390	ARG	1	0.875	0.909	12.778	19.812	19.812	0.000	0.000	0.000	0.000
383	A	391	ASP	-1	-0.856	-0.912	17.056	-13.572	-13.572	0.000	0.000	0.000	0.000
384	A	392	GLY	0	-0.005	-0.012	19.329	0.499	0.499	0.000	0.000	0.000	0.000
385	A	393	ARG	1	0.894	0.948	22.090	12.621	12.621	0.000	0.000	0.000	0.000
386	A	394	ARG	1	0.755	0.865	19.887	13.837	13.837	0.000	0.000	0.000	0.000
387	A	395	VAL	0	0.019	0.021	23.695	-0.470	-0.470	0.000	0.000	0.000	0.000
388	A	396	TYR	0	-0.053	-0.055	22.062	0.620	0.620	0.000	0.000	0.000	0.000
389	A	397	VAL	0	-0.012	-0.006	26.423	-0.064	-0.064	0.000	0.000	0.000	0.000
390	A	398	THR	0	-0.019	-0.027	28.122	0.204	0.204	0.000	0.000	0.000	0.000
391	A	399	ASN	0	0.027	-0.016	30.713	-0.174	-0.174	0.000	0.000	0.000	0.000
392	A	400	SER	0	-0.052	-0.019	32.940	0.208	0.208	0.000	0.000	0.000	0.000
393	A	401	LEU	0	-0.018	0.000	32.659	-0.328	-0.328	0.000	0.000	0.000	0.000
394	A	402	TYR	0	0.031	-0.014	33.503	-0.232	-0.232	0.000	0.000	0.000	0.000
395	A	403	SER	0	0.014	-0.004	35.836	0.398	0.398	0.000	0.000	0.000	0.000
396	A	404	THR	0	-0.028	-0.044	38.198	0.118	0.118	0.000	0.000	0.000	0.000
397	A	405	TRP	0	0.021	0.008	38.633	0.160	0.160	0.000	0.000	0.000	0.000
398	A	406	ASP	-1	-0.730	-0.869	37.305	-8.358	-8.358	0.000	0.000	0.000	0.000
399	A	407	ASN	0	-0.018	-0.011	40.274	0.091	0.091	0.000	0.000	0.000	0.000
400	A	408	GLN	0	-0.014	0.017	43.387	0.031	0.031	0.000	0.000	0.000	0.000
401	A	409	PHE	0	0.008	-0.007	42.140	0.166	0.166	0.000	0.000	0.000	0.000
402	A	410	TYR	0	-0.061	-0.039	40.319	0.154	0.154	0.000	0.000	0.000	0.000
403	A	411	PRO	0	-0.005	-0.002	44.164	-0.071	-0.071	0.000	0.000	0.000	0.000
404	A	412	GLU	-1	-0.988	-0.988	46.759	-6.373	-6.373	0.000	0.000	0.000	0.000
405	A	413	GLY	0	0.000	0.007	43.906	0.027	0.027	0.000	0.000	0.000	0.000
406	A	414	LEU	0	-0.091	-0.029	36.523	0.004	0.004	0.000	0.000	0.000	0.000
407	A	415	LYS	1	0.935	0.965	38.755	7.077	7.077	0.000	0.000	0.000	0.000
408	A	416	GLY	0	0.010	0.013	34.544	-0.037	-0.037	0.000	0.000	0.000	0.000
409	A	417	TRP	0	-0.013	-0.007	32.917	0.039	0.039	0.000	0.000	0.000	0.000
410	A	418	MET	0	-0.005	-0.008	26.014	-0.352	-0.352	0.000	0.000	0.000	0.000
411	A	419	VAL	0	-0.024	-0.008	30.851	0.169	0.169	0.000	0.000	0.000	0.000
412	A	420	LYS	1	0.950	0.993	26.341	10.436	10.436	0.000	0.000	0.000	0.000
413	A	421	LEU	0	-0.023	-0.003	28.674	0.403	0.403	0.000	0.000	0.000	0.000
414	A	422	ASN	0	-0.051	-0.042	28.199	-0.808	-0.808	0.000	0.000	0.000	0.000
415	A	423	ALA	0	0.002	-0.006	26.881	0.346	0.346	0.000	0.000	0.000	0.000
416	A	424	ASN	0	0.000	-0.003	27.970	-0.426	-0.426	0.000	0.000	0.000	0.000
417	A	425	PRO	0	0.010	0.002	25.930	0.000	0.000	0.000	0.000	0.000	0.000
418	A	426	SER	0	-0.059	-0.050	27.669	-0.253	-0.253	0.000	0.000	0.000	0.000
419	A	427	GLY	0	0.022	0.029	30.772	0.294	0.294	0.000	0.000	0.000	0.000
420	A	428	GLY	0	-0.009	-0.011	32.714	0.199	0.199	0.000	0.000	0.000	0.000
421	A	429	LEU	0	-0.038	-0.027	30.345	-0.368	-0.368	0.000	0.000	0.000	0.000
422	A	430	GLU	-1	-0.914	-0.936	32.653	-7.895	-7.895	0.000	0.000	0.000	0.000
423	A	431	ILE	0	-0.014	-0.009	32.718	-0.306	-0.306	0.000	0.000	0.000	0.000
424	A	432	ASP	-1	-0.847	-0.917	31.070	-9.327	-9.327	0.000	0.000	0.000	0.000
425	A	433	LYS	1	0.933	0.965	33.207	7.709	7.709	0.000	0.000	0.000	0.000
426	A	434	GLU	-1	-0.929	-0.991	33.224	-8.668	-8.668	0.000	0.000	0.000	0.000
427	A	435	PHE	0	-0.051	-0.017	27.315	-0.038	-0.038	0.000	0.000	0.000	0.000
428	A	436	PHE	0	-0.041	-0.043	32.054	0.213	0.213	0.000	0.000	0.000	0.000
429	A	437	VAL	0	-0.006	0.020	29.160	-0.011	-0.011	0.000	0.000	0.000	0.000
430	A	438	ASP	-1	-0.851	-0.921	32.558	-8.041	-8.041	0.000	0.000	0.000	0.000
431	A	439	PHE	0	-0.055	-0.049	28.866	-0.127	-0.127	0.000	0.000	0.000	0.000
432	A	440	GLY	0	-0.002	-0.003	34.662	0.009	0.009	0.000	0.000	0.000	0.000
433	A	441	GLU	-1	-0.925	-0.979	38.338	-7.228	-7.228	0.000	0.000	0.000	0.000
434	A	442	ALA	0	-0.061	-0.007	34.190	0.015	0.015	0.000	0.000	0.000	0.000
435	A	443	ARG	1	0.839	0.900	34.644	8.036	8.036	0.000	0.000	0.000	0.000
436	A	444	SER	0	0.010	0.002	29.771	-0.152	-0.152	0.000	0.000	0.000	0.000
437	A	445	HIS	0	0.029	0.002	28.286	-0.224	-0.224	0.000	0.000	0.000	0.000
438	A	446	GLN	0	0.048	0.058	22.482	-0.174	-0.174	0.000	0.000	0.000	0.000
439	A	447	VAL	0	0.047	0.015	21.902	0.000	0.000	0.000	0.000	0.000	0.000
440	A	448	ARG	1	0.789	0.896	17.675	14.883	14.883	0.000	0.000	0.000	0.000
441	A	449	LEU	0	-0.002	0.012	17.232	0.298	0.298	0.000	0.000	0.000	0.000
442	A	450	SER	0	-0.013	-0.002	15.112	-0.870	-0.870	0.000	0.000	0.000	0.000
443	A	451	GLY	0	0.027	-0.002	11.140	0.246	0.246	0.000	0.000	0.000	0.000
444	A	452	GLY	0	-0.034	0.022	11.409	-1.487	-1.487	0.000	0.000	0.000	0.000
445	A	453	ASP	-1	-0.773	-0.918	13.184	-15.741	-15.741	0.000	0.000	0.000	0.000
446	A	454	ALA	0	-0.039	-0.016	15.711	-0.968	-0.968	0.000	0.000	0.000	0.000
447	A	455	SER	0	-0.003	-0.042	18.309	-0.099	-0.099	0.000	0.000	0.000	0.000
448	A	456	SER	0	-0.045	-0.044	13.748	0.162	0.162	0.000	0.000	0.000	0.000
449	A	457	ASP	-1	-0.749	-0.828	10.295	-26.562	-26.562	0.000	0.000	0.000	0.000
450	A	458	SER	0	0.016	0.023	12.356	1.530	1.530	0.000	0.000	0.000	0.000
451	A	459	TYR	0	-0.015	-0.030	10.465	-2.016	-2.016	0.000	0.000	0.000	0.000
452	A	461	TYR	0	-0.058	-0.026	8.126	1.775	1.775	0.000	0.000	0.000	0.000
453	A	462	PRO	0	0.014	0.011	13.004	0.198	0.198	0.000	0.000	0.000	0.000

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