FMO DATABASE

FMODB ID: 5NNZZ

Calculation Name: 3G7S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G7S

Chain ID: A

ChEMBL ID:

UniProt ID: O30147

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	509
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10021201.948937
FMO2-HF: Nuclear repulsion	9818637.96807
FMO2-HF: Total energy	-202563.980867
FMO2-MP2: Total energy	-203148.381848

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
143.84	146.063	-0.004	-1.034	-1.186	0.005

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.997 / q_NPA : -1.005

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	4	LYS	1	0.898	0.946	3.788	-32.850	-30.968	-0.028	-0.925	-0.929	0.006
4	A	5	TYR	0	-0.012	-0.021	6.168	-3.467	-3.467	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.947	0.972	6.195	-28.440	-28.440	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.007	-0.011	9.021	-1.611	-1.611	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.053	0.033	11.803	0.868	0.868	0.000	0.000	0.000	0.000
8	A	9	PHE	0	-0.014	0.002	14.141	-0.621	-0.621	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.022	-0.006	17.343	0.356	0.356	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.027	-0.013	19.091	-0.516	-0.516	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.030	-0.022	20.508	-0.375	-0.375	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.019	-0.002	24.261	-0.063	-0.063	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.034	-0.052	22.639	-0.324	-0.324	0.000	0.000	0.000	0.000
14	A	15	PRO	0	-0.026	-0.003	29.028	-0.074	-0.074	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.881	0.945	30.119	-9.194	-9.194	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.033	-0.017	34.602	-0.164	-0.164	0.000	0.000	0.000	0.000
17	A	18	SER	0	0.030	0.022	36.858	0.167	0.167	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.014	-0.016	34.452	0.015	0.015	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.010	0.005	38.139	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.777	-0.908	39.706	7.023	7.023	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.842	0.924	32.151	-8.569	-8.569	0.000	0.000	0.000	0.000
22	A	23	ILE	0	0.017	0.026	39.407	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.788	-0.898	42.576	6.435	6.435	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.034	-0.023	39.917	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.043	-0.020	40.213	0.009	0.009	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.008	0.007	41.557	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.940	-0.973	44.148	6.297	6.297	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.855	0.939	36.116	-7.972	-7.972	0.000	0.000	0.000	0.000
29	A	30	PHE	0	-0.039	-0.023	37.373	0.043	0.043	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.053	0.037	43.410	-0.076	-0.076	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.950	-0.993	47.053	5.784	5.784	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.810	0.936	40.735	-7.320	-7.320	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.026	-0.002	45.664	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.021	0.000	42.812	0.160	0.160	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.010	-0.007	42.255	0.182	0.182	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.007	0.005	44.367	-0.186	-0.186	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.029	-0.006	45.367	0.155	0.155	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.019	-0.012	45.665	-0.133	-0.133	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.971	-0.966	47.666	5.794	5.794	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.037	0.001	46.039	0.116	0.116	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.943	0.967	48.124	-5.768	-5.768	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.017	-0.008	47.455	-0.109	-0.109	0.000	0.000	0.000	0.000
43	A	44	PRO	0	-0.034	-0.018	51.975	0.014	0.014	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.020	-0.047	51.503	0.069	0.069	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.768	-0.870	53.349	5.279	5.279	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.012	-0.011	51.009	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.006	-0.001	52.519	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.949	-0.972	51.056	5.849	5.849	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.029	-0.015	48.721	0.150	0.150	0.000	0.000	0.000	0.000
50	A	51	MET	0	0.022	0.026	47.965	-0.098	-0.098	0.000	0.000	0.000	0.000
51	A	52	ASN	0	0.051	0.028	47.143	0.192	0.192	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.020	-0.019	40.779	0.006	0.006	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.003	0.010	45.941	0.012	0.012	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.836	-0.906	49.137	5.786	5.786	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.005	0.010	44.412	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	57	CYS	0	-0.045	-0.006	47.033	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.806	-0.918	48.035	5.756	5.756	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.007	0.000	49.915	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.040	-0.042	46.381	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.895	0.969	49.453	-5.920	-5.920	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.918	0.967	51.427	-5.235	-5.235	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.028	0.024	49.832	-0.077	-0.077	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.002	0.012	49.313	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.043	-0.008	51.155	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.050	0.008	54.467	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.019	-0.024	49.913	-0.067	-0.067	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.048	-0.005	52.558	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.839	0.910	53.993	-5.175	-5.175	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.892	0.959	56.702	-5.162	-5.162	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.072	-0.034	56.182	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.002	0.025	49.677	0.045	0.045	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.898	0.933	50.856	-5.510	-5.510	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.970	0.983	43.937	-6.595	-6.595	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.045	-0.016	43.935	-0.061	-0.061	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.774	-0.850	44.833	5.924	5.924	0.000	0.000	0.000	0.000
76	A	77	HIS	1	0.878	0.952	42.071	-6.722	-6.722	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.003	0.008	45.143	-0.140	-0.140	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.059	0.033	45.168	0.155	0.155	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.001	-0.013	44.006	-0.113	-0.113	0.000	0.000	0.000	0.000
80	A	81	CYS	0	-0.041	-0.005	44.719	0.117	0.117	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.028	0.004	45.829	-0.160	-0.160	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.018	0.026	45.197	0.160	0.160	0.000	0.000	0.000	0.000
83	A	84	ASN	0	0.032	0.014	40.114	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.006	-0.029	44.087	-0.147	-0.147	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.078	0.033	45.038	0.138	0.138	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.731	-0.841	46.721	5.928	5.928	0.000	0.000	0.000	0.000
87	A	88	TYR	0	0.004	0.027	39.785	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.051	0.014	41.573	0.058	0.058	0.000	0.000	0.000	0.000
89	A	90	MET	0	-0.022	-0.009	43.572	0.033	0.033	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.009	-0.013	46.355	-0.091	-0.091	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.039	-0.015	40.087	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	93	TYR	0	0.004	-0.012	38.815	0.025	0.025	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.027	0.024	43.905	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.001	-0.019	44.937	-0.043	-0.043	0.000	0.000	0.000	0.000
95	A	96	TRP	0	-0.009	-0.028	36.960	0.068	0.068	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.750	0.879	43.299	-6.343	-6.343	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.039	-0.012	45.915	-0.042	-0.042	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.055	-0.028	43.628	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.003	0.010	44.299	0.021	0.021	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.056	-0.045	40.095	0.124	0.124	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.004	0.000	41.132	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.031	0.011	40.702	0.208	0.208	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.035	-0.021	38.451	-0.146	-0.146	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.007	0.005	41.091	0.070	0.070	0.000	0.000	0.000	0.000
105	A	106	ASN	0	0.006	0.019	40.773	-0.144	-0.144	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.020	-0.016	42.872	-0.115	-0.115	0.000	0.000	0.000	0.000
107	A	108	MET	0	-0.052	-0.033	44.699	-0.140	-0.140	0.000	0.000	0.000	0.000
108	A	109	TYR	0	-0.015	0.012	40.567	0.066	0.066	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.940	0.952	46.456	-6.308	-6.308	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.035	-0.004	49.277	0.040	0.040	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.030	0.009	47.189	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.864	-0.909	44.850	6.599	6.599	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.026	-0.013	46.324	0.111	0.111	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.920	-0.960	48.400	5.704	5.704	0.000	0.000	0.000	0.000
115	A	116	HIS	0	-0.036	-0.036	45.645	0.116	0.116	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.029	0.024	41.410	0.085	0.085	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.012	0.016	45.077	0.067	0.067	0.000	0.000	0.000	0.000
118	A	119	ASN	0	0.014	0.012	47.809	-0.077	-0.077	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.795	-0.857	41.515	7.100	7.100	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.072	-0.054	42.956	0.071	0.071	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.895	-0.960	43.910	6.436	6.436	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.016	0.002	46.694	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	124	THR	0	0.031	0.019	48.124	-0.057	-0.057	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.086	-0.060	50.160	-0.181	-0.181	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.026	-0.001	49.123	0.144	0.144	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.015	0.014	48.828	-0.117	-0.117	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.016	-0.013	49.252	0.140	0.140	0.000	0.000	0.000	0.000
128	A	129	HIS	0	0.043	0.021	50.552	-0.121	-0.121	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.074	0.006	52.322	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	131	MET	0	-0.103	-0.034	52.665	-0.041	-0.041	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.002	-0.010	49.071	0.043	0.043	0.000	0.000	0.000	0.000
132	A	133	TYR	0	-0.007	0.008	53.308	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.901	-0.960	55.622	5.076	5.076	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.084	-0.048	52.539	0.020	0.020	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.079	0.033	48.611	0.035	0.035	0.000	0.000	0.000	0.000
136	A	137	LYS	1	1.052	1.019	54.375	-4.900	-4.900	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.065	-0.033	57.489	-0.044	-0.044	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.025	-0.013	53.316	0.010	0.010	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.022	0.017	53.633	0.040	0.040	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.915	-0.942	55.972	4.997	4.997	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.816	0.914	55.287	-5.197	-5.197	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.006	-0.005	51.988	0.127	0.127	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.016	0.008	52.301	-0.093	-0.093	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.028	-0.005	51.524	0.015	0.015	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.944	-0.979	53.800	5.384	5.384	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.839	0.924	53.669	-5.604	-5.604	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.002	-0.011	54.400	0.102	0.102	0.000	0.000	0.000	0.000
148	A	149	PHE	0	-0.043	-0.014	52.781	-0.086	-0.086	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.021	0.013	53.882	0.104	0.104	0.000	0.000	0.000	0.000
150	A	151	VAL	0	0.014	0.002	50.881	-0.055	-0.055	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.014	-0.030	54.241	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	GLY	0	-0.013	-0.005	56.824	-0.061	-0.061	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.995	-0.996	59.102	4.686	4.686	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.005	-0.003	61.571	-0.052	-0.052	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.033	-0.019	58.346	0.091	0.091	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.064	0.048	57.230	0.099	0.099	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.020	-0.020	51.171	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.027	-0.012	55.372	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.839	-0.921	58.138	4.857	4.857	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.108	-0.046	55.188	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.013	-0.018	55.311	0.031	0.031	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.902	-0.935	57.100	4.882	4.882	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.102	-0.055	60.094	-0.080	-0.080	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.003	-0.002	57.138	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.088	-0.051	57.261	-0.107	-0.107	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.893	-0.967	55.981	5.223	5.223	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.939	-0.947	54.764	5.410	5.410	0.000	0.000	0.000	0.000
168	A	169	PHE	0	-0.031	-0.040	49.153	-0.061	-0.061	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.954	-0.975	49.868	5.935	5.935	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.032	-0.007	44.091	-0.096	-0.096	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.022	0.001	46.403	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.955	0.967	44.011	-6.147	-6.147	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.008	-0.001	39.302	-0.093	-0.093	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.033	-0.003	37.324	0.215	0.215	0.000	0.000	0.000	0.000
175	A	176	PRO	0	-0.002	-0.009	35.140	0.106	0.106	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.864	-0.959	30.773	9.295	9.295	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.953	-0.951	33.672	8.290	8.290	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.848	-0.947	36.397	7.148	7.148	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.011	-0.015	36.433	0.172	0.172	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.017	-0.013	36.654	-0.199	-0.199	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.008	0.008	35.223	-0.140	-0.140	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.001	0.005	36.265	0.181	0.181	0.000	0.000	0.000	0.000
183	A	184	PRO	0	-0.006	0.017	33.751	-0.174	-0.174	0.000	0.000	0.000	0.000
184	A	185	TYR	0	0.003	-0.023	35.298	0.127	0.127	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.064	-0.024	30.465	0.042	0.042	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.056	0.025	33.714	-0.103	-0.103	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.033	-0.007	30.270	0.050	0.050	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.006	0.002	30.303	0.063	0.063	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.162	0.087	32.323	-0.225	-0.225	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.570	0.544	34.892	-0.050	-0.050	0.000	0.000	0.000	0.000
191	A	192	MED	1	0.202	0.314	34.926	-8.108	-8.108	0.000	0.000	0.000	0.000
192	A	193	PRO	-1	-0.777	-0.862	36.609	7.997	7.997	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.882	0.940	31.206	-9.043	-9.043	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.020	0.006	35.297	0.151	0.151	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.016	-0.017	30.904	0.124	0.124	0.000	0.000	0.000	0.000
196	A	197	MET	0	-0.049	-0.017	33.798	-0.221	-0.221	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.028	0.015	30.197	0.249	0.249	0.000	0.000	0.000	0.000
198	A	199	THR	0	0.010	0.008	31.721	-0.263	-0.263	0.000	0.000	0.000	0.000
199	A	200	HIS	0	0.059	0.032	33.460	0.184	0.184	0.000	0.000	0.000	0.000
200	A	201	PHE	0	-0.005	-0.006	27.510	0.138	0.138	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.023	-0.014	28.099	-0.101	-0.101	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.089	0.026	29.068	0.248	0.248	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.031	-0.012	31.120	0.067	0.067	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.001	-0.007	26.647	0.094	0.094	0.000	0.000	0.000	0.000
205	A	206	ASN	0	-0.002	-0.023	25.031	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.003	0.014	27.312	0.146	0.146	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.013	-0.018	27.358	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.009	-0.010	21.985	-0.156	-0.156	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.052	0.030	24.067	0.341	0.341	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.005	0.010	26.057	0.118	0.118	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.019	-0.012	22.546	0.065	0.065	0.000	0.000	0.000	0.000
212	A	213	ALA	0	-0.041	-0.014	21.477	0.285	0.285	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.069	-0.050	22.831	0.106	0.106	0.000	0.000	0.000	0.000
214	A	215	GLY	0	-0.033	-0.015	25.476	-0.041	-0.041	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.049	-0.012	27.324	-0.338	-0.338	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.013	-0.025	30.644	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	218	HIS	0	0.077	0.037	33.320	-0.039	-0.039	0.000	0.000	0.000	0.000
218	A	219	MET	0	-0.087	-0.056	35.507	-0.299	-0.299	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.796	-0.833	33.143	8.931	8.931	0.000	0.000	0.000	0.000
220	A	221	THR	0	0.057	0.031	36.365	-0.119	-0.119	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.039	-0.014	33.537	0.106	0.106	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.051	0.020	36.843	-0.206	-0.206	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.001	0.014	37.188	0.196	0.196	0.000	0.000	0.000	0.000
224	A	225	CYS	0	-0.024	-0.005	36.701	-0.168	-0.168	0.000	0.000	0.000	0.000
225	A	226	MET	0	-0.020	0.013	34.065	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	PRO	0	-0.010	-0.006	36.691	-0.123	-0.123	0.000	0.000	0.000	0.000
227	A	228	MET	0	0.006	-0.001	37.185	0.158	0.158	0.000	0.000	0.000	0.000
228	A	229	PHE	0	0.009	0.006	38.565	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	230	HIS	0	-0.001	0.004	34.003	0.135	0.135	0.000	0.000	0.000	0.000
230	A	231	SER	0	0.011	-0.012	30.885	0.010	0.010	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.038	0.020	30.209	0.061	0.061	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.742	-0.847	31.314	8.253	8.253	0.000	0.000	0.000	0.000
233	A	234	PHE	0	0.019	0.001	34.268	-0.052	-0.052	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.040	0.018	31.425	-0.051	-0.051	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.020	-0.021	30.167	0.073	0.073	0.000	0.000	0.000	0.000
236	A	237	VAL	0	-0.010	0.005	33.056	-0.080	-0.080	0.000	0.000	0.000	0.000
237	A	238	ASN	0	0.003	0.000	34.199	-0.343	-0.343	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.002	0.007	30.032	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	MET	0	0.023	0.056	34.079	-0.047	-0.047	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.017	-0.008	37.456	-0.045	-0.045	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.087	-0.049	31.762	0.053	0.053	0.000	0.000	0.000	0.000
242	A	243	VAL	0	-0.090	-0.066	31.588	0.056	0.056	0.000	0.000	0.000	0.000
243	A	244	GLY	0	0.062	0.041	34.871	-0.037	-0.037	0.000	0.000	0.000	0.000
244	A	245	ASN	0	-0.064	-0.027	35.698	-0.070	-0.070	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.905	-0.961	37.804	6.758	6.758	0.000	0.000	0.000	0.000
246	A	247	TYR	0	-0.081	-0.077	36.952	0.115	0.115	0.000	0.000	0.000	0.000
247	A	248	VAL	0	0.006	-0.005	40.205	-0.196	-0.196	0.000	0.000	0.000	0.000
248	A	249	VAL	0	0.011	0.009	41.220	0.140	0.140	0.000	0.000	0.000	0.000
249	A	250	MET	0	-0.007	0.030	42.426	-0.047	-0.047	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.001	-0.002	43.522	0.094	0.094	0.000	0.000	0.000	0.000
251	A	252	MET	0	-0.029	-0.035	43.952	-0.031	-0.031	0.000	0.000	0.000	0.000
252	A	253	PHE	0	0.001	-0.003	38.656	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	ASN	0	0.062	0.037	42.697	-0.044	-0.044	0.000	0.000	0.000	0.000
254	A	255	GLN	0	0.026	-0.016	41.345	0.056	0.056	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.931	-0.966	42.609	6.367	6.367	0.000	0.000	0.000	0.000
256	A	257	MET	0	0.038	0.015	45.476	0.028	0.028	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.017	0.004	37.797	0.040	0.040	0.000	0.000	0.000	0.000
258	A	259	ALA	0	-0.021	-0.016	41.552	0.096	0.096	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.899	-0.954	42.529	6.209	6.209	0.000	0.000	0.000	0.000
260	A	261	ASN	0	0.000	-0.028	43.265	-0.142	-0.142	0.000	0.000	0.000	0.000
261	A	262	ILE	0	-0.038	-0.008	37.695	0.035	0.035	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.836	-0.894	41.395	6.557	6.557	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.892	0.959	44.019	-6.118	-6.118	0.000	0.000	0.000	0.000
264	A	265	TYR	0	-0.052	-0.041	43.328	-0.153	-0.153	0.000	0.000	0.000	0.000
265	A	266	LYS	1	0.906	0.968	42.302	-6.542	-6.542	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.017	0.006	39.136	0.111	0.111	0.000	0.000	0.000	0.000
267	A	268	THR	0	-0.057	-0.079	34.797	0.030	0.030	0.000	0.000	0.000	0.000
268	A	269	PHE	0	0.004	-0.013	28.518	0.309	0.309	0.000	0.000	0.000	0.000
269	A	270	SER	0	0.011	0.001	32.702	-0.261	-0.261	0.000	0.000	0.000	0.000
270	A	271	TRP	0	-0.061	-0.028	30.193	0.452	0.452	0.000	0.000	0.000	0.000
271	A	272	ALA	0	0.043	0.001	31.553	-0.306	-0.306	0.000	0.000	0.000	0.000
272	A	273	VAL	0	0.018	0.021	30.865	0.296	0.296	0.000	0.000	0.000	0.000
273	A	274	PRO	0	0.056	0.017	28.744	-0.270	-0.270	0.000	0.000	0.000	0.000
274	A	275	PRO	0	0.021	-0.008	31.530	-0.151	-0.151	0.000	0.000	0.000	0.000
275	A	276	ALA	0	0.027	0.022	34.821	-0.222	-0.222	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.028	0.017	31.080	-0.168	-0.168	0.000	0.000	0.000	0.000
277	A	278	ASN	0	-0.026	-0.012	34.854	-0.042	-0.042	0.000	0.000	0.000	0.000
278	A	279	VAL	0	-0.015	-0.004	36.213	-0.156	-0.156	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.009	0.004	36.464	-0.175	-0.175	0.000	0.000	0.000	0.000
280	A	281	VAL	0	0.007	-0.006	34.927	-0.143	-0.143	0.000	0.000	0.000	0.000
281	A	282	ASN	0	0.033	0.010	38.334	-0.028	-0.028	0.000	0.000	0.000	0.000
282	A	283	THR	0	-0.005	0.028	41.163	-0.229	-0.229	0.000	0.000	0.000	0.000
283	A	284	LEU	0	-0.028	-0.014	38.598	-0.142	-0.142	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.859	-0.939	40.031	7.615	7.615	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.047	-0.016	42.677	-0.107	-0.107	0.000	0.000	0.000	0.000
286	A	287	SER	0	-0.002	0.015	45.905	-0.194	-0.194	0.000	0.000	0.000	0.000
287	A	288	ASN	0	0.031	0.001	46.758	0.229	0.229	0.000	0.000	0.000	0.000
288	A	289	LYS	1	0.851	0.948	47.667	-6.272	-6.272	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.013	0.001	45.780	0.094	0.094	0.000	0.000	0.000	0.000
290	A	291	TYR	0	0.009	-0.020	43.169	-0.148	-0.148	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.839	-0.918	43.775	7.060	7.060	0.000	0.000	0.000	0.000
292	A	293	TRP	0	-0.036	-0.043	37.013	0.127	0.127	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.042	-0.025	38.514	0.244	0.244	0.000	0.000	0.000	0.000
294	A	295	TYR	0	-0.026	-0.020	38.353	0.076	0.076	0.000	0.000	0.000	0.000
295	A	296	LEU	0	-0.025	0.016	34.304	0.195	0.195	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.838	0.894	31.135	-8.932	-8.932	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.026	-0.025	27.313	0.296	0.296	0.000	0.000	0.000	0.000
298	A	299	PHE	0	0.032	0.029	30.142	-0.260	-0.260	0.000	0.000	0.000	0.000
299	A	300	ALA	0	-0.026	-0.031	27.088	0.277	0.277	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.009	-0.014	26.891	-0.253	-0.253	0.000	0.000	0.000	0.000
301	A	302	GLY	0	0.074	0.021	26.134	0.371	0.371	0.000	0.000	0.000	0.000
302	A	303	ALA	0	-0.033	-0.028	26.619	-0.302	-0.302	0.000	0.000	0.000	0.000
303	A	304	TRP	0	0.011	-0.006	25.650	-0.048	-0.048	0.000	0.000	0.000	0.000
304	A	305	PRO	0	0.018	0.034	22.469	-0.147	-0.147	0.000	0.000	0.000	0.000
305	A	306	VAL	0	-0.003	0.012	24.570	-0.366	-0.366	0.000	0.000	0.000	0.000
306	A	307	ALA	0	0.027	0.010	25.404	0.365	0.365	0.000	0.000	0.000	0.000
307	A	308	PRO	0	0.067	0.006	24.065	-0.292	-0.292	0.000	0.000	0.000	0.000
308	A	309	ALA	0	0.029	0.020	26.633	-0.141	-0.141	0.000	0.000	0.000	0.000
309	A	310	LEU	0	-0.025	0.000	30.066	-0.259	-0.259	0.000	0.000	0.000	0.000
310	A	311	VAL	0	0.012	0.000	26.354	-0.242	-0.242	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.909	-0.965	27.951	10.472	10.472	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.816	0.919	30.437	-8.260	-8.260	0.000	0.000	0.000	0.000
313	A	314	LEU	0	0.005	0.004	31.697	-0.256	-0.256	0.000	0.000	0.000	0.000
314	A	315	LEU	0	-0.001	0.002	28.529	-0.204	-0.204	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.939	0.988	33.188	-8.335	-8.335	0.000	0.000	0.000	0.000
316	A	317	LEU	0	0.026	0.004	35.770	-0.200	-0.200	0.000	0.000	0.000	0.000
317	A	318	ALA	0	0.016	0.014	35.560	-0.211	-0.211	0.000	0.000	0.000	0.000
318	A	319	ALA	0	-0.023	-0.021	36.271	-0.165	-0.165	0.000	0.000	0.000	0.000
319	A	320	GLU	-1	-0.991	-1.001	38.164	7.223	7.223	0.000	0.000	0.000	0.000
320	A	321	LYS	1	0.798	0.890	41.060	-7.102	-7.102	0.000	0.000	0.000	0.000
321	A	322	CYS	0	-0.059	-0.008	39.457	-0.184	-0.184	0.000	0.000	0.000	0.000
322	A	323	ASN	0	-0.008	0.003	40.980	0.072	0.072	0.000	0.000	0.000	0.000
323	A	324	ASN	0	-0.005	-0.009	35.136	0.127	0.127	0.000	0.000	0.000	0.000
324	A	325	PRO	0	0.021	0.003	36.176	0.165	0.165	0.000	0.000	0.000	0.000
325	A	326	ARG	1	0.905	0.959	32.434	-8.243	-8.243	0.000	0.000	0.000	0.000
326	A	327	LEU	0	-0.025	0.008	31.431	0.247	0.247	0.000	0.000	0.000	0.000
327	A	328	ARG	1	0.942	0.978	24.185	-11.331	-11.331	0.000	0.000	0.000	0.000
328	A	329	HIS	0	0.096	0.044	24.852	-0.498	-0.498	0.000	0.000	0.000	0.000
329	A	330	ASN	0	-0.005	-0.017	22.159	0.723	0.723	0.000	0.000	0.000	0.000
330	A	331	GLN	0	-0.001	0.009	21.536	-0.586	-0.586	0.000	0.000	0.000	0.000
331	A	332	ILE	0	0.012	0.009	22.077	0.450	0.450	0.000	0.000	0.000	0.000
332	A	333	TRP	0	0.019	0.004	18.287	-0.219	-0.219	0.000	0.000	0.000	0.000
333	A	334	GLY	0	0.034	-0.004	21.794	0.206	0.206	0.000	0.000	0.000	0.000
334	A	335	MET	0	-0.002	0.018	21.163	-0.146	-0.146	0.000	0.000	0.000	0.000
335	A	336	THR	0	0.021	-0.007	25.884	0.121	0.121	0.000	0.000	0.000	0.000
336	A	337	GLU	-1	-0.776	-0.832	26.269	9.663	9.663	0.000	0.000	0.000	0.000
337	A	338	ALA	0	-0.028	-0.012	23.721	0.109	0.109	0.000	0.000	0.000	0.000
338	A	339	CYS	0	-0.081	-0.014	25.680	0.023	0.023	0.000	0.000	0.000	0.000
339	A	340	PRO	0	-0.008	0.002	26.880	-0.255	-0.255	0.000	0.000	0.000	0.000
340	A	341	MET	0	-0.027	-0.001	24.547	0.465	0.465	0.000	0.000	0.000	0.000
341	A	342	VAL	0	0.055	0.027	18.352	0.100	0.100	0.000	0.000	0.000	0.000
342	A	343	THR	0	-0.035	-0.046	16.120	0.372	0.372	0.000	0.000	0.000	0.000
343	A	344	THR	0	0.020	0.004	18.308	-0.736	-0.736	0.000	0.000	0.000	0.000
344	A	345	ASN	0	-0.003	-0.002	17.536	1.429	1.429	0.000	0.000	0.000	0.000
345	A	346	PRO	0	0.028	0.017	15.757	-0.703	-0.703	0.000	0.000	0.000	0.000
346	A	347	PRO	0	0.049	0.025	19.017	0.102	0.102	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.046	-0.022	17.119	-0.269	-0.269	0.000	0.000	0.000	0.000
348	A	349	ARG	1	0.745	0.857	13.315	-17.956	-17.956	0.000	0.000	0.000	0.000
349	A	350	LEU	0	0.052	0.029	18.620	0.095	0.095	0.000	0.000	0.000	0.000
350	A	351	ASP	-1	-0.895	-0.933	18.293	15.199	15.199	0.000	0.000	0.000	0.000
351	A	352	LYS	1	0.878	0.946	13.337	-19.103	-19.103	0.000	0.000	0.000	0.000
352	A	353	SER	0	-0.030	0.020	18.454	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	354	THR	0	-0.016	-0.016	20.606	-0.260	-0.260	0.000	0.000	0.000	0.000
354	A	355	THR	0	-0.042	-0.012	15.210	0.174	0.174	0.000	0.000	0.000	0.000
355	A	356	GLN	0	0.034	-0.006	17.004	-0.133	-0.133	0.000	0.000	0.000	0.000
356	A	357	GLY	0	-0.019	0.042	16.024	-0.383	-0.383	0.000	0.000	0.000	0.000
357	A	358	VAL	0	0.016	0.009	12.350	0.860	0.860	0.000	0.000	0.000	0.000
358	A	359	PRO	0	0.027	-0.002	12.864	-1.009	-1.009	0.000	0.000	0.000	0.000
359	A	360	MET	0	-0.003	0.002	15.838	0.033	0.033	0.000	0.000	0.000	0.000
360	A	361	SER	0	-0.003	-0.028	18.063	0.403	0.403	0.000	0.000	0.000	0.000
361	A	362	ASP	-1	-0.800	-0.856	18.511	12.510	12.510	0.000	0.000	0.000	0.000
362	A	363	ILE	0	-0.031	0.014	16.867	-0.322	-0.322	0.000	0.000	0.000	0.000
363	A	364	GLU	-1	-0.878	-0.929	13.477	18.106	18.106	0.000	0.000	0.000	0.000
364	A	365	LEU	0	-0.021	-0.016	11.872	-0.837	-0.837	0.000	0.000	0.000	0.000
365	A	366	LYS	1	0.830	0.914	10.967	-19.120	-19.120	0.000	0.000	0.000	0.000
366	A	367	VAL	0	0.055	0.044	10.870	-1.142	-1.142	0.000	0.000	0.000	0.000
367	A	368	ILE	0	-0.019	0.002	12.271	0.978	0.978	0.000	0.000	0.000	0.000
368	A	369	SER	0	-0.053	-0.039	14.997	-0.553	-0.553	0.000	0.000	0.000	0.000
369	A	370	LEU	0	0.024	0.028	16.641	-0.429	-0.429	0.000	0.000	0.000	0.000
370	A	371	GLU	-1	-0.863	-0.910	19.787	11.609	11.609	0.000	0.000	0.000	0.000
371	A	372	ASP	-1	-0.858	-0.934	17.948	15.260	15.260	0.000	0.000	0.000	0.000
372	A	373	GLY	0	0.048	0.023	18.706	-0.498	-0.498	0.000	0.000	0.000	0.000
373	A	374	ARG	1	0.854	0.942	12.075	-19.823	-19.823	0.000	0.000	0.000	0.000
374	A	375	GLU	-1	-0.851	-0.934	9.969	21.658	21.658	0.000	0.000	0.000	0.000
375	A	376	LEU	0	-0.062	-0.031	10.547	0.620	0.620	0.000	0.000	0.000	0.000
376	A	377	GLY	0	-0.005	0.003	6.445	0.678	0.678	0.000	0.000	0.000	0.000
377	A	378	VAL	0	-0.010	-0.027	3.198	-2.146	-1.805	0.024	-0.109	-0.257	-0.001
378	A	379	GLY	0	-0.037	-0.014	5.982	0.347	0.347	0.000	0.000	0.000	0.000
379	A	380	GLU	-1	-0.924	-0.960	9.165	23.269	23.269	0.000	0.000	0.000	0.000
380	A	381	SER	0	-0.092	-0.074	11.227	-0.419	-0.419	0.000	0.000	0.000	0.000
381	A	382	GLY	0	0.055	-0.016	14.374	-0.137	-0.137	0.000	0.000	0.000	0.000
382	A	383	GLU	-1	-0.823	-0.918	15.889	12.348	12.348	0.000	0.000	0.000	0.000
383	A	384	ILE	0	-0.030	0.000	15.165	0.814	0.814	0.000	0.000	0.000	0.000
384	A	385	VAL	0	0.002	0.025	15.430	-0.999	-0.999	0.000	0.000	0.000	0.000
385	A	386	ILE	0	0.001	-0.016	16.019	0.791	0.791	0.000	0.000	0.000	0.000
386	A	387	ARG	1	0.923	0.972	17.776	-13.738	-13.738	0.000	0.000	0.000	0.000
387	A	388	GLY	0	0.061	0.037	18.744	0.589	0.589	0.000	0.000	0.000	0.000
388	A	389	PRO	0	-0.029	-0.002	21.332	-0.383	-0.383	0.000	0.000	0.000	0.000
389	A	390	ASN	0	0.017	0.003	22.676	-0.208	-0.208	0.000	0.000	0.000	0.000
390	A	391	ILE	0	-0.044	-0.006	21.634	-0.196	-0.196	0.000	0.000	0.000	0.000
391	A	392	PHE	0	-0.009	-0.001	25.349	-0.234	-0.234	0.000	0.000	0.000	0.000
392	A	393	LYS	1	0.903	0.962	28.481	-7.852	-7.852	0.000	0.000	0.000	0.000
393	A	394	GLY	0	0.036	0.006	30.958	0.084	0.084	0.000	0.000	0.000	0.000
394	A	395	TYR	0	-0.101	-0.112	28.957	-0.125	-0.125	0.000	0.000	0.000	0.000
395	A	396	TRP	0	-0.040	-0.031	34.161	0.012	0.012	0.000	0.000	0.000	0.000
396	A	397	LYS	1	0.851	0.921	37.894	-6.594	-6.594	0.000	0.000	0.000	0.000
397	A	398	ARG	1	0.868	0.914	35.961	-7.472	-7.472	0.000	0.000	0.000	0.000
398	A	399	GLU	-1	-0.949	-0.973	35.605	7.536	7.536	0.000	0.000	0.000	0.000
399	A	400	LYS	1	0.997	1.005	34.622	-7.996	-7.996	0.000	0.000	0.000	0.000
400	A	401	GLU	-1	-0.814	-0.916	32.317	8.411	8.411	0.000	0.000	0.000	0.000
401	A	402	ASN	0	-0.104	-0.051	30.801	0.507	0.507	0.000	0.000	0.000	0.000
402	A	403	GLN	0	-0.058	-0.038	30.995	0.098	0.098	0.000	0.000	0.000	0.000
403	A	404	GLU	-1	-0.930	-0.956	28.509	9.207	9.207	0.000	0.000	0.000	0.000
404	A	405	CYS	0	-0.015	0.009	26.092	0.158	0.158	0.000	0.000	0.000	0.000
405	A	406	TRP	0	-0.014	-0.019	23.967	0.407	0.407	0.000	0.000	0.000	0.000
406	A	407	TRP	0	0.017	0.008	15.011	-0.143	-0.143	0.000	0.000	0.000	0.000
407	A	408	TYR	0	-0.024	-0.028	20.555	-0.268	-0.268	0.000	0.000	0.000	0.000
408	A	409	ASP	-1	-0.712	-0.839	15.513	15.577	15.577	0.000	0.000	0.000	0.000
409	A	410	GLU	-1	-0.932	-0.973	13.267	18.181	18.181	0.000	0.000	0.000	0.000
410	A	411	LYS	1	0.876	0.944	16.315	-15.965	-15.965	0.000	0.000	0.000	0.000
411	A	412	GLY	0	-0.002	0.002	19.475	-0.579	-0.579	0.000	0.000	0.000	0.000
412	A	413	ARG	1	0.686	0.815	15.187	-16.321	-16.321	0.000	0.000	0.000	0.000
413	A	414	LYS	1	0.909	0.973	20.295	-10.047	-10.047	0.000	0.000	0.000	0.000
414	A	415	PHE	0	-0.024	-0.016	15.434	0.209	0.209	0.000	0.000	0.000	0.000
415	A	416	PHE	0	0.026	-0.006	20.422	-0.310	-0.310	0.000	0.000	0.000	0.000
416	A	417	ARG	1	0.884	0.952	20.686	-11.721	-11.721	0.000	0.000	0.000	0.000
417	A	418	THR	0	-0.003	-0.029	19.580	-0.444	-0.444	0.000	0.000	0.000	0.000
418	A	419	GLY	0	0.000	0.015	22.139	-0.403	-0.403	0.000	0.000	0.000	0.000
419	A	420	ASP	-1	-0.858	-0.928	20.330	11.484	11.484	0.000	0.000	0.000	0.000
420	A	421	VAL	0	0.028	0.012	18.106	0.526	0.526	0.000	0.000	0.000	0.000
421	A	422	GLY	0	0.011	-0.004	16.010	-0.433	-0.433	0.000	0.000	0.000	0.000
422	A	423	PHE	0	-0.012	0.011	11.056	0.448	0.448	0.000	0.000	0.000	0.000
423	A	424	ILE	0	0.035	0.029	7.329	-0.722	-0.722	0.000	0.000	0.000	0.000
424	A	425	ASP	-1	-0.723	-0.862	8.392	23.535	23.535	0.000	0.000	0.000	0.000
425	A	426	GLU	-1	-0.879	-0.972	5.518	41.264	41.264	0.000	0.000	0.000	0.000
426	A	427	GLU	-1	-0.920	-0.959	6.616	23.361	23.361	0.000	0.000	0.000	0.000
427	A	428	GLY	0	0.002	0.004	7.545	-0.617	-0.617	0.000	0.000	0.000	0.000
428	A	429	PHE	0	-0.095	-0.053	8.286	-1.692	-1.692	0.000	0.000	0.000	0.000
429	A	430	LEU	0	0.018	0.010	11.397	0.827	0.827	0.000	0.000	0.000	0.000
430	A	431	HIS	0	-0.065	-0.031	12.747	-1.540	-1.540	0.000	0.000	0.000	0.000
431	A	432	PHE	0	-0.032	-0.028	15.454	0.252	0.252	0.000	0.000	0.000	0.000
432	A	433	GLN	0	-0.014	0.006	16.998	0.034	0.034	0.000	0.000	0.000	0.000
433	A	434	ASP	-1	-0.841	-0.933	19.928	10.491	10.491	0.000	0.000	0.000	0.000
434	A	435	ARG	1	0.816	0.916	22.008	-10.283	-10.283	0.000	0.000	0.000	0.000
435	A	436	VAL	0	-0.025	0.003	22.834	-0.288	-0.288	0.000	0.000	0.000	0.000
436	A	449	PRO	0	0.074	0.016	28.667	0.046	0.046	0.000	0.000	0.000	0.000
437	A	450	PHE	0	0.084	0.041	28.385	-0.092	-0.092	0.000	0.000	0.000	0.000
438	A	451	GLU	-1	-0.994	-0.999	23.719	12.094	12.094	0.000	0.000	0.000	0.000
439	A	452	LEU	0	-0.009	-0.004	28.199	0.031	0.031	0.000	0.000	0.000	0.000
440	A	453	GLU	-1	-0.820	-0.916	31.631	8.585	8.585	0.000	0.000	0.000	0.000
441	A	454	ALA	0	-0.018	-0.010	29.726	-0.136	-0.136	0.000	0.000	0.000	0.000
442	A	455	LEU	0	-0.053	-0.033	30.090	-0.054	-0.054	0.000	0.000	0.000	0.000
443	A	456	LEU	0	0.083	0.020	31.787	-0.130	-0.130	0.000	0.000	0.000	0.000
444	A	457	MET	0	-0.054	-0.010	34.712	-0.225	-0.225	0.000	0.000	0.000	0.000
445	A	458	LYS	1	0.834	0.930	28.999	-10.328	-10.328	0.000	0.000	0.000	0.000
446	A	459	HIS	0	0.073	0.060	35.320	0.076	0.076	0.000	0.000	0.000	0.000
447	A	460	GLU	-1	-0.903	-0.958	38.274	7.251	7.251	0.000	0.000	0.000	0.000
448	A	461	ALA	0	0.002	-0.028	40.981	-0.211	-0.211	0.000	0.000	0.000	0.000
449	A	462	VAL	0	-0.086	-0.036	39.443	-0.213	-0.213	0.000	0.000	0.000	0.000
450	A	463	MET	0	-0.149	-0.070	41.456	0.009	0.009	0.000	0.000	0.000	0.000
451	A	464	ASP	-1	-0.882	-0.952	40.735	7.490	7.490	0.000	0.000	0.000	0.000
452	A	465	VAL	0	-0.059	-0.016	36.710	-0.083	-0.083	0.000	0.000	0.000	0.000
453	A	466	ALA	0	0.038	0.038	37.814	0.098	0.098	0.000	0.000	0.000	0.000
454	A	467	VAL	0	-0.064	-0.015	33.657	-0.115	-0.115	0.000	0.000	0.000	0.000
455	A	468	ILE	0	-0.068	-0.036	36.518	0.024	0.024	0.000	0.000	0.000	0.000
456	A	469	GLY	0	0.009	0.028	36.070	0.088	0.088	0.000	0.000	0.000	0.000
457	A	470	LYS	1	0.852	0.927	36.707	-7.422	-7.422	0.000	0.000	0.000	0.000
458	A	471	PRO	0	0.036	0.005	38.989	0.127	0.127	0.000	0.000	0.000	0.000
459	A	472	ASP	-1	-0.859	-0.922	38.223	7.982	7.982	0.000	0.000	0.000	0.000
460	A	473	GLU	-1	-1.039	-1.025	40.619	6.595	6.595	0.000	0.000	0.000	0.000
461	A	474	GLU	-1	-0.929	-0.987	42.469	6.708	6.708	0.000	0.000	0.000	0.000
462	A	475	ALA	0	-0.073	-0.037	40.574	-0.052	-0.052	0.000	0.000	0.000	0.000
463	A	476	GLY	0	-0.010	-0.006	37.706	0.052	0.052	0.000	0.000	0.000	0.000
464	A	477	GLU	-1	-0.902	-0.945	34.003	8.323	8.323	0.000	0.000	0.000	0.000
465	A	478	VAL	0	-0.014	0.002	35.470	0.181	0.181	0.000	0.000	0.000	0.000
466	A	479	PRO	0	-0.052	-0.002	33.514	-0.181	-0.181	0.000	0.000	0.000	0.000
467	A	480	LYS	1	0.937	0.959	36.197	-7.007	-7.007	0.000	0.000	0.000	0.000
468	A	481	ALA	0	-0.021	-0.020	37.831	0.086	0.086	0.000	0.000	0.000	0.000
469	A	482	PHE	0	-0.025	-0.018	39.578	-0.200	-0.200	0.000	0.000	0.000	0.000
470	A	483	ILE	0	0.043	0.002	39.980	0.152	0.152	0.000	0.000	0.000	0.000
471	A	484	VAL	0	-0.020	0.014	43.210	-0.228	-0.228	0.000	0.000	0.000	0.000
472	A	485	LEU	0	0.035	0.011	44.666	0.091	0.091	0.000	0.000	0.000	0.000
473	A	486	LYS	1	0.892	0.956	42.405	-7.413	-7.413	0.000	0.000	0.000	0.000
474	A	487	PRO	0	-0.048	-0.050	47.675	-0.094	-0.094	0.000	0.000	0.000	0.000
475	A	488	GLU	-1	-0.926	-0.972	48.166	6.547	6.547	0.000	0.000	0.000	0.000
476	A	489	TYR	0	0.003	0.002	45.828	-0.176	-0.176	0.000	0.000	0.000	0.000
477	A	490	ARG	1	0.941	0.986	49.682	-5.857	-5.857	0.000	0.000	0.000	0.000
478	A	491	GLY	0	-0.032	-0.017	50.987	-0.139	-0.139	0.000	0.000	0.000	0.000
479	A	492	LYS	1	0.829	0.910	50.319	-6.024	-6.024	0.000	0.000	0.000	0.000
480	A	493	VAL	0	0.012	0.023	45.631	0.037	0.037	0.000	0.000	0.000	0.000
481	A	494	ASP	-1	-0.874	-0.930	46.456	6.696	6.696	0.000	0.000	0.000	0.000
482	A	495	GLU	-1	-0.896	-0.968	44.749	6.866	6.866	0.000	0.000	0.000	0.000
483	A	496	GLU	-1	-0.925	-0.971	43.036	7.421	7.421	0.000	0.000	0.000	0.000
484	A	497	ASP	-1	-0.874	-0.921	42.071	7.193	7.193	0.000	0.000	0.000	0.000
485	A	498	ILE	0	-0.071	-0.035	39.327	0.280	0.280	0.000	0.000	0.000	0.000
486	A	499	ILE	0	0.043	0.018	38.500	0.295	0.295	0.000	0.000	0.000	0.000
487	A	500	GLU	-1	-0.885	-0.956	37.334	8.699	8.699	0.000	0.000	0.000	0.000
488	A	501	TRP	0	0.006	-0.002	34.432	0.373	0.373	0.000	0.000	0.000	0.000
489	A	502	VAL	0	-0.056	-0.053	33.922	0.347	0.347	0.000	0.000	0.000	0.000
490	A	503	ARG	1	0.935	0.996	32.579	-8.286	-8.286	0.000	0.000	0.000	0.000
491	A	504	GLU	-1	-1.012	-0.986	32.375	9.074	9.074	0.000	0.000	0.000	0.000
492	A	505	ARG	1	0.769	0.885	29.904	-8.877	-8.877	0.000	0.000	0.000	0.000
493	A	506	ILE	0	-0.038	0.003	26.652	0.514	0.514	0.000	0.000	0.000	0.000
494	A	507	SER	0	0.042	0.018	24.553	-0.152	-0.152	0.000	0.000	0.000	0.000
495	A	508	GLY	0	-0.020	-0.040	26.596	-0.393	-0.393	0.000	0.000	0.000	0.000
496	A	509	TYR	0	0.078	0.026	27.870	0.302	0.302	0.000	0.000	0.000	0.000
497	A	510	LYS	1	0.955	1.001	27.100	-11.339	-11.339	0.000	0.000	0.000	0.000
498	A	511	ARG	1	0.691	0.823	24.317	-11.678	-11.678	0.000	0.000	0.000	0.000
499	A	512	VAL	0	0.000	-0.013	26.420	-0.024	-0.024	0.000	0.000	0.000	0.000
500	A	513	ARG	1	0.949	1.008	22.034	-12.546	-12.546	0.000	0.000	0.000	0.000
501	A	514	GLU	-1	-0.874	-0.948	29.876	8.918	8.918	0.000	0.000	0.000	0.000
502	A	515	VAL	0	-0.010	-0.005	32.913	-0.063	-0.063	0.000	0.000	0.000	0.000
503	A	516	GLU	-1	-0.893	-0.940	35.884	8.418	8.418	0.000	0.000	0.000	0.000
504	A	517	PHE	0	0.015	-0.003	38.446	-0.226	-0.226	0.000	0.000	0.000	0.000
505	A	518	VAL	0	-0.008	-0.003	40.534	0.169	0.169	0.000	0.000	0.000	0.000
506	A	519	GLU	-1	-0.846	-0.920	42.738	6.374	6.374	0.000	0.000	0.000	0.000
507	A	520	GLU	-1	-0.910	-0.960	45.189	6.949	6.949	0.000	0.000	0.000	0.000
508	A	521	LEU	0	-0.067	-0.043	46.986	-0.183	-0.183	0.000	0.000	0.000	0.000
509	A	522	PRO	0	-0.062	-0.019	47.680	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)