FMO DATABASE

FMODB ID: LZG39

Calculation Name: 3HN7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HN7

Chain ID: A

ChEMBL ID:

UniProt ID: Q4FVQ2

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	486
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9279735.221431
FMO2-HF: Nuclear repulsion	9093716.993753
FMO2-HF: Total energy	-186018.227678
FMO2-MP2: Total energy	-186559.057815

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-2.063	0.883	0.711	-1.613	-2.045	-0.006

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.007

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	2	HIS	0	0.007	0.021	3.842	-1.401	-0.482	-0.008	-0.489	-0.422	0.002
4	A	3	ILE	0	-0.017	-0.013	6.340	0.480	0.480	0.000	0.000	0.000	0.000
5	A	4	HIS	0	0.038	0.027	8.803	-0.008	-0.008	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.016	-0.014	11.666	0.082	0.082	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.001	-0.002	14.736	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.016	-0.001	18.472	0.025	0.025	0.000	0.000	0.000	0.000
9	A	8	ILE	0	-0.058	-0.025	13.954	0.014	0.014	0.000	0.000	0.000	0.000
10	A	9	CYS	0	-0.020	-0.008	18.191	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.034	0.038	21.021	0.010	0.010	0.000	0.000	0.000	0.000
12	A	11	THR	0	0.017	-0.031	20.594	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	12	PHE	0	0.015	0.014	19.236	0.003	0.003	0.000	0.000	0.000	0.000
14	A	13	MET	0	0.011	0.008	16.876	0.021	0.021	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.082	0.042	15.880	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.025	-0.033	15.723	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.034	-0.003	13.416	0.017	0.017	0.000	0.000	0.000	0.000
18	A	17	ALA	0	0.015	0.013	11.599	0.011	0.011	0.000	0.000	0.000	0.000
19	A	18	LEU	0	0.006	-0.005	10.921	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.020	-0.007	11.631	0.004	0.004	0.000	0.000	0.000	0.000
21	A	20	ALA	0	0.005	0.003	7.696	0.069	0.069	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.822	0.897	6.563	0.548	0.548	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.036	-0.006	7.748	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.025	-0.015	6.192	0.024	0.024	0.000	0.000	0.000	0.000
25	A	24	GLY	0	-0.025	0.006	4.520	0.254	0.357	-0.001	-0.018	-0.084	0.000
26	A	25	HIS	0	-0.054	-0.024	2.658	-2.980	-1.132	0.717	-1.148	-1.418	-0.008
27	A	26	THR	0	0.014	0.010	3.643	1.027	1.103	0.003	0.042	-0.121	0.000
28	A	27	VAL	0	-0.025	-0.019	6.210	0.085	0.085	0.000	0.000	0.000	0.000
29	A	28	THR	0	0.020	-0.003	9.252	0.093	0.093	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.041	0.002	12.624	0.034	0.034	0.000	0.000	0.000	0.000
31	A	30	SER	0	-0.038	-0.005	15.684	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.775	-0.893	19.337	-0.059	-0.059	0.000	0.000	0.000	0.000
33	A	32	ALA	0	-0.008	0.014	22.339	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	33	ASN	0	-0.006	-0.001	25.321	0.004	0.004	0.000	0.000	0.000	0.000
35	A	34	ILE	0	0.055	0.029	21.786	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	35	TYR	0	0.017	0.011	24.189	0.006	0.006	0.000	0.000	0.000	0.000
37	A	36	PRO	0	-0.003	0.038	24.417	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	37	PRO	0	0.075	-0.004	24.982	0.006	0.006	0.000	0.000	0.000	0.000
39	A	38	MET	0	-0.057	-0.012	19.418	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	39	SER	0	0.003	-0.002	20.088	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	40	THR	0	0.036	0.023	20.067	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	41	GLN	0	-0.014	0.001	18.930	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	42	LEU	0	0.006	-0.005	15.132	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.852	-0.927	15.478	-0.179	-0.179	0.000	0.000	0.000	0.000
45	A	44	GLN	0	-0.048	-0.025	16.824	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	45	ALA	0	-0.012	0.010	13.107	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	46	GLY	0	-0.012	-0.001	12.175	-0.052	-0.052	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.057	-0.022	11.681	-0.089	-0.089	0.000	0.000	0.000	0.000
49	A	48	THR	0	-0.042	-0.013	13.181	0.046	0.046	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.006	-0.020	15.224	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.919	-0.973	17.917	-0.233	-0.233	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.871	-0.941	20.393	-0.092	-0.092	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.021	-0.010	23.815	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	53	TYR	0	-0.051	-0.066	21.646	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	54	LEU	0	0.007	0.005	22.618	0.010	0.010	0.000	0.000	0.000	0.000
56	A	55	ILE	0	0.062	0.027	21.734	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	56	ALA	0	-0.033	-0.015	20.936	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	57	HIS	1	0.876	0.935	18.279	0.160	0.160	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.056	-0.013	16.066	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	59	GLN	0	-0.040	0.017	17.206	0.022	0.022	0.000	0.000	0.000	0.000
61	A	60	PRO	0	0.018	-0.014	13.723	0.009	0.009	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.027	0.011	14.691	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	62	PRO	0	-0.025	0.010	10.838	-0.087	-0.087	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.828	-0.929	6.779	-0.896	-0.896	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.074	-0.041	9.696	0.218	0.218	0.000	0.000	0.000	0.000
66	A	65	VAL	0	0.025	0.017	11.357	-0.106	-0.106	0.000	0.000	0.000	0.000
67	A	66	VAL	0	-0.006	0.001	12.044	0.064	0.064	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.031	-0.025	14.802	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.073	0.028	18.580	0.021	0.021	0.000	0.000	0.000	0.000
70	A	69	ASN	0	-0.057	-0.055	20.842	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.030	0.022	24.395	0.002	0.002	0.000	0.000	0.000	0.000
72	A	71	MET	0	-0.040	0.007	21.556	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.938	0.964	24.893	0.031	0.031	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.857	0.881	27.455	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	74	GLY	0	-0.033	-0.015	28.880	0.001	0.001	0.000	0.000	0.000	0.000
76	A	75	MET	0	-0.015	0.004	25.899	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	76	ASP	-1	-0.860	-0.929	26.907	-0.059	-0.059	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.001	-0.008	20.975	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.006	-0.007	21.959	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.749	-0.848	23.940	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	80	TYR	0	0.055	0.021	19.947	0.002	0.002	0.000	0.000	0.000	0.000
82	A	81	MET	0	-0.033	-0.005	18.584	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.084	-0.041	20.907	0.014	0.014	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.918	-0.948	23.521	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	84	THR	0	-0.122	-0.085	20.768	0.000	0.000	0.000	0.000	0.000	0.000
86	A	85	GLY	0	-0.019	0.007	20.624	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.027	-0.012	15.343	0.011	0.011	0.000	0.000	0.000	0.000
88	A	87	ARG	1	0.850	0.942	12.011	0.033	0.033	0.000	0.000	0.000	0.000
89	A	88	TYR	0	0.033	0.006	14.774	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	89	THR	0	0.016	0.007	13.611	0.025	0.025	0.000	0.000	0.000	0.000
91	A	90	SER	0	-0.006	-0.010	16.627	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.071	0.017	16.168	0.026	0.026	0.000	0.000	0.000	0.000
93	A	92	PRO	0	0.010	-0.011	16.342	0.030	0.030	0.000	0.000	0.000	0.000
94	A	93	GLN	0	-0.021	0.002	16.189	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	94	PHE	0	0.038	0.017	8.709	0.049	0.049	0.000	0.000	0.000	0.000
96	A	95	LEU	0	0.020	0.012	12.711	0.079	0.079	0.000	0.000	0.000	0.000
97	A	96	SER	0	-0.005	-0.016	14.685	0.023	0.023	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.948	-0.971	12.994	0.472	0.472	0.000	0.000	0.000	0.000
99	A	98	GLN	0	-0.017	0.004	7.397	0.337	0.337	0.000	0.000	0.000	0.000
100	A	99	VAL	0	-0.001	0.005	10.956	0.025	0.025	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.037	-0.022	13.336	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	101	GLN	0	-0.050	-0.010	15.583	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	102	SER	0	-0.056	-0.036	15.041	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	103	ARG	1	0.752	0.865	14.539	-0.307	-0.307	0.000	0.000	0.000	0.000
105	A	104	HIS	0	-0.004	0.008	19.352	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	105	VAL	0	0.010	0.000	20.417	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.016	-0.013	23.089	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.000	0.009	25.402	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	108	VAL	0	0.015	0.005	26.780	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	109	ALA	0	0.022	0.017	29.174	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.049	0.008	31.582	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	111	THR	0	-0.031	-0.004	34.322	0.001	0.001	0.000	0.000	0.000	0.000
113	A	112	HIS	0	0.009	0.005	36.939	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.037	0.006	35.444	0.003	0.003	0.000	0.000	0.000	0.000
115	A	114	LYS	1	0.858	0.958	30.159	-0.049	-0.049	0.000	0.000	0.000	0.000
116	A	115	THR	0	0.009	-0.001	28.341	0.001	0.001	0.000	0.000	0.000	0.000
117	A	116	THR	0	-0.026	0.014	30.486	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	117	THR	0	0.037	0.006	31.873	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	118	THR	0	-0.034	-0.026	26.907	0.001	0.001	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.008	-0.015	28.150	0.001	0.001	0.000	0.000	0.000	0.000
121	A	120	MET	0	-0.029	0.001	29.378	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	LEU	0	-0.006	0.001	28.215	0.001	0.001	0.000	0.000	0.000	0.000
123	A	122	ALA	0	0.004	-0.005	25.363	0.003	0.003	0.000	0.000	0.000	0.000
124	A	123	TRP	0	-0.026	-0.023	27.119	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	ILE	0	-0.021	-0.008	29.676	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.035	-0.021	25.893	0.000	0.000	0.000	0.000	0.000	0.000
127	A	126	HIS	0	0.033	0.016	22.221	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	127	TYR	0	-0.033	-0.007	27.400	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	128	ALA	0	-0.082	-0.047	30.576	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	129	GLY	0	-0.013	0.000	28.102	0.002	0.002	0.000	0.000	0.000	0.000
131	A	130	ILE	0	-0.039	-0.014	24.907	0.005	0.005	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.756	-0.835	19.568	0.100	0.100	0.000	0.000	0.000	0.000
133	A	132	ALA	0	-0.034	-0.020	20.600	0.017	0.017	0.000	0.000	0.000	0.000
134	A	133	GLY	0	0.051	0.029	18.223	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	134	PHE	0	-0.064	-0.040	18.818	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.013	-0.002	17.095	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.045	-0.021	20.245	0.006	0.006	0.000	0.000	0.000	0.000
138	A	137	GLY	0	-0.016	-0.019	23.665	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	138	GLY	0	-0.009	-0.014	26.146	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	139	VAL	0	0.010	0.007	24.725	0.007	0.007	0.000	0.000	0.000	0.000
141	A	140	PRO	0	0.005	0.012	27.366	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.013	-0.008	29.808	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	142	VAL	0	-0.012	-0.011	28.683	0.004	0.004	0.000	0.000	0.000	0.000
144	A	143	ASN	0	0.024	0.001	31.996	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	144	THR	0	-0.015	0.009	33.159	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	145	THR	0	0.025	0.003	33.457	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	146	ASP	-1	-0.861	-0.929	29.516	0.014	0.014	0.000	0.000	0.000	0.000
148	A	147	THR	0	0.031	-0.003	27.667	0.002	0.002	0.000	0.000	0.000	0.000
149	A	148	ASN	0	0.004	0.018	24.457	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	149	LEU	0	0.008	-0.001	25.057	0.001	0.001	0.000	0.000	0.000	0.000
151	A	150	GLN	0	-0.052	-0.042	26.435	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	151	GLN	0	-0.027	-0.008	20.958	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	152	VAL	0	-0.001	0.011	21.575	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	153	PHE	0	-0.042	-0.034	22.066	0.005	0.005	0.000	0.000	0.000	0.000
155	A	154	ALA	0	-0.005	0.015	21.826	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	155	HIS	1	0.853	0.901	19.257	0.031	0.031	0.000	0.000	0.000	0.000
157	A	156	SER	0	0.005	0.011	21.624	0.004	0.004	0.000	0.000	0.000	0.000
158	A	157	SER	0	-0.002	-0.015	16.772	0.007	0.007	0.000	0.000	0.000	0.000
159	A	158	TYR	0	-0.038	-0.029	17.105	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.030	0.011	10.842	0.010	0.010	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.068	0.045	15.026	0.026	0.026	0.000	0.000	0.000	0.000
162	A	161	THR	0	-0.024	-0.036	15.464	0.029	0.029	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.799	-0.876	13.694	0.383	0.383	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.945	0.968	16.834	-0.200	-0.200	0.000	0.000	0.000	0.000
165	A	164	ASP	-1	-0.839	-0.910	18.783	0.160	0.160	0.000	0.000	0.000	0.000
166	A	165	ASP	-1	-0.967	-0.970	17.813	0.192	0.192	0.000	0.000	0.000	0.000
167	A	166	SER	0	-0.038	-0.035	20.711	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	167	ASP	-1	-0.877	-0.910	23.246	0.070	0.070	0.000	0.000	0.000	0.000
169	A	168	ASN	0	-0.073	-0.057	25.288	0.006	0.006	0.000	0.000	0.000	0.000
170	A	169	SER	0	-0.131	-0.073	27.511	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	170	VAL	0	0.015	0.015	22.973	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	171	ASN	0	-0.023	0.005	25.676	0.017	0.017	0.000	0.000	0.000	0.000
173	A	172	THR	0	0.035	-0.010	20.556	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	173	GLY	0	0.010	0.022	19.483	0.007	0.007	0.000	0.000	0.000	0.000
175	A	174	TYR	0	-0.052	-0.050	20.549	0.009	0.009	0.000	0.000	0.000	0.000
176	A	175	PHE	0	0.023	0.005	16.200	0.009	0.009	0.000	0.000	0.000	0.000
177	A	176	VAL	0	-0.030	-0.003	20.740	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	177	ILE	0	0.004	-0.001	19.742	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.731	-0.855	23.442	0.042	0.042	0.000	0.000	0.000	0.000
180	A	179	ALA	0	-0.021	-0.010	24.982	0.006	0.006	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.800	-0.912	26.459	0.047	0.047	0.000	0.000	0.000	0.000
182	A	181	GLU	-1	-0.823	-0.940	27.540	0.051	0.051	0.000	0.000	0.000	0.000
183	A	182	TYR	0	-0.056	-0.016	26.137	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	183	ASP	-1	-0.810	-0.895	21.581	0.049	0.049	0.000	0.000	0.000	0.000
185	A	184	SER	0	0.010	0.013	22.070	0.007	0.007	0.000	0.000	0.000	0.000
186	A	185	ALA	0	0.049	0.023	21.507	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	186	PHE	0	-0.005	-0.012	23.054	0.009	0.009	0.000	0.000	0.000	0.000
188	A	187	PHE	0	0.009	0.011	19.248	0.000	0.000	0.000	0.000	0.000	0.000
189	A	188	ASP	-1	-0.772	-0.859	21.529	0.147	0.147	0.000	0.000	0.000	0.000
190	A	189	LYS	1	0.962	0.971	24.316	-0.042	-0.042	0.000	0.000	0.000	0.000
191	A	190	ARG	1	0.794	0.887	20.724	-0.171	-0.171	0.000	0.000	0.000	0.000
192	A	191	SER	0	0.052	0.014	25.171	0.003	0.003	0.000	0.000	0.000	0.000
193	A	192	LYS	1	0.813	0.884	22.126	-0.057	-0.057	0.000	0.000	0.000	0.000
194	A	193	PHE	0	-0.018	-0.011	24.901	0.010	0.010	0.000	0.000	0.000	0.000
195	A	194	VAL	0	-0.001	0.009	25.898	0.003	0.003	0.000	0.000	0.000	0.000
196	A	195	HIS	0	-0.050	-0.017	20.941	0.027	0.027	0.000	0.000	0.000	0.000
197	A	196	TYR	0	0.023	0.006	20.014	0.022	0.022	0.000	0.000	0.000	0.000
198	A	197	ARG	1	0.886	0.932	22.639	-0.190	-0.190	0.000	0.000	0.000	0.000
199	A	198	PRO	0	-0.024	0.004	24.361	0.009	0.009	0.000	0.000	0.000	0.000
200	A	199	ARG	1	0.951	0.963	24.396	-0.176	-0.176	0.000	0.000	0.000	0.000
201	A	200	THR	0	0.006	0.001	27.596	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	201	ALA	0	-0.018	-0.011	28.526	0.004	0.004	0.000	0.000	0.000	0.000
203	A	202	ILE	0	0.005	0.009	30.724	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	203	LEU	0	-0.024	-0.013	32.544	0.002	0.002	0.000	0.000	0.000	0.000
205	A	204	ASN	0	-0.018	-0.023	34.520	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	205	ASN	0	0.031	0.004	36.397	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	206	LEU	0	-0.012	-0.017	38.075	0.003	0.003	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.921	-0.950	40.363	0.028	0.028	0.000	0.000	0.000	0.000
209	A	208	PHE	0	0.004	-0.012	40.832	0.001	0.001	0.000	0.000	0.000	0.000
210	A	209	ASP	-1	-0.798	-0.890	42.857	0.019	0.019	0.000	0.000	0.000	0.000
211	A	210	HIS	0	0.019	-0.008	45.459	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	211	ALA	0	0.019	0.014	47.398	0.001	0.001	0.000	0.000	0.000	0.000
213	A	212	ASP	-1	-0.913	-0.944	48.621	0.018	0.018	0.000	0.000	0.000	0.000
214	A	213	ILE	0	-0.050	-0.031	47.954	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	214	PHE	0	-0.069	-0.048	41.771	0.000	0.000	0.000	0.000	0.000	0.000
216	A	215	ALA	0	0.028	0.017	44.634	0.001	0.001	0.000	0.000	0.000	0.000
217	A	216	ASP	-1	-0.852	-0.914	41.631	0.035	0.035	0.000	0.000	0.000	0.000
218	A	217	LEU	0	0.037	-0.008	41.301	0.002	0.002	0.000	0.000	0.000	0.000
219	A	218	ASP	-1	-0.782	-0.874	41.328	0.047	0.047	0.000	0.000	0.000	0.000
220	A	219	ALA	0	-0.011	-0.002	38.104	0.004	0.004	0.000	0.000	0.000	0.000
221	A	220	ILE	0	-0.024	-0.011	36.509	0.004	0.004	0.000	0.000	0.000	0.000
222	A	221	GLN	0	-0.011	-0.014	36.575	0.004	0.004	0.000	0.000	0.000	0.000
223	A	222	THR	0	-0.046	-0.022	36.079	0.005	0.005	0.000	0.000	0.000	0.000
224	A	223	GLN	0	0.026	0.017	31.477	0.011	0.011	0.000	0.000	0.000	0.000
225	A	224	PHE	0	0.023	-0.001	32.566	0.007	0.007	0.000	0.000	0.000	0.000
226	A	225	HIS	0	0.059	0.038	33.489	0.007	0.007	0.000	0.000	0.000	0.000
227	A	226	HIS	0	-0.046	-0.026	30.828	0.007	0.007	0.000	0.000	0.000	0.000
228	A	227	MET	0	0.007	0.019	28.253	0.009	0.009	0.000	0.000	0.000	0.000
229	A	228	VAL	0	0.000	-0.012	30.389	0.006	0.006	0.000	0.000	0.000	0.000
230	A	229	ARG	1	0.842	0.930	32.239	-0.083	-0.083	0.000	0.000	0.000	0.000
231	A	230	MET	0	-0.056	-0.023	28.048	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	ILE	0	-0.041	0.004	29.275	0.011	0.011	0.000	0.000	0.000	0.000
233	A	232	PRO	0	0.006	-0.003	28.140	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	233	SER	0	0.043	0.019	31.179	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	234	THR	0	-0.054	-0.034	31.366	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	235	GLY	0	-0.014	0.012	31.379	0.001	0.001	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.878	0.945	31.947	-0.079	-0.079	0.000	0.000	0.000	0.000
238	A	237	ILE	0	0.025	0.024	32.655	0.004	0.004	0.000	0.000	0.000	0.000
239	A	238	ILE	0	-0.013	0.004	33.763	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	239	MET	0	0.013	0.020	36.043	0.003	0.003	0.000	0.000	0.000	0.000
241	A	240	PRO	0	0.039	0.029	38.720	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	241	ALA	0	-0.004	-0.011	42.087	0.001	0.001	0.000	0.000	0.000	0.000
243	A	242	ALA	0	-0.012	-0.005	45.314	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	243	THR	0	0.032	0.026	43.088	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	244	ILE	0	0.028	0.008	44.964	0.002	0.002	0.000	0.000	0.000	0.000
246	A	245	SER	0	0.038	0.027	43.106	0.002	0.002	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.022	0.008	38.633	0.003	0.003	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.769	-0.864	41.648	0.049	0.049	0.000	0.000	0.000	0.000
249	A	248	ASP	-1	-0.878	-0.950	43.812	0.040	0.040	0.000	0.000	0.000	0.000
250	A	249	THR	0	-0.096	-0.057	37.603	0.002	0.002	0.000	0.000	0.000	0.000
251	A	250	LEU	0	-0.031	-0.023	38.373	0.004	0.004	0.000	0.000	0.000	0.000
252	A	251	ALA	0	-0.013	0.000	40.570	0.003	0.003	0.000	0.000	0.000	0.000
253	A	252	LYS	1	0.805	0.897	39.777	-0.049	-0.049	0.000	0.000	0.000	0.000
254	A	253	GLY	0	-0.041	-0.021	39.229	0.002	0.002	0.000	0.000	0.000	0.000
255	A	254	VAL	0	-0.033	-0.021	36.896	0.004	0.004	0.000	0.000	0.000	0.000
256	A	255	TRP	0	-0.006	0.004	35.240	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	256	THR	0	-0.032	-0.013	33.620	0.002	0.002	0.000	0.000	0.000	0.000
258	A	257	PRO	0	-0.018	-0.005	36.285	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	258	ILE	0	0.000	-0.005	37.208	0.003	0.003	0.000	0.000	0.000	0.000
260	A	259	TRP	0	-0.023	-0.012	36.107	0.000	0.000	0.000	0.000	0.000	0.000
261	A	260	ARG	1	0.804	0.854	39.661	-0.047	-0.047	0.000	0.000	0.000	0.000
262	A	261	THR	0	-0.022	-0.020	39.514	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	262	SER	0	0.002	0.001	42.811	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	263	VAL	0	0.011	0.009	44.573	0.000	0.000	0.000	0.000	0.000	0.000
265	A	264	ILE	0	-0.039	-0.017	47.093	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	265	ASP	-1	-0.885	-0.944	50.753	0.018	0.018	0.000	0.000	0.000	0.000
267	A	285	ASN	0	-0.027	-0.015	47.011	0.001	0.001	0.000	0.000	0.000	0.000
268	A	286	SER	0	-0.004	-0.008	47.997	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	287	SER	0	-0.057	-0.052	45.837	0.001	0.001	0.000	0.000	0.000	0.000
270	A	288	ASP	-1	-0.817	-0.898	42.787	0.048	0.048	0.000	0.000	0.000	0.000
271	A	289	TRP	0	0.009	0.003	38.910	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	290	GLN	0	0.029	0.013	43.779	0.000	0.000	0.000	0.000	0.000	0.000
273	A	291	ALA	0	0.001	-0.004	44.050	0.000	0.000	0.000	0.000	0.000	0.000
274	A	292	GLU	-1	-0.928	-0.963	46.070	0.023	0.023	0.000	0.000	0.000	0.000
275	A	293	LEU	0	-0.064	-0.039	47.633	0.000	0.000	0.000	0.000	0.000	0.000
276	A	294	ILE	0	-0.015	-0.004	50.198	0.000	0.000	0.000	0.000	0.000	0.000
277	A	295	SER	0	-0.037	-0.033	50.226	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	296	ALA	0	0.061	0.012	50.609	0.001	0.001	0.000	0.000	0.000	0.000
279	A	297	ASP	-1	-0.852	-0.873	49.274	0.014	0.014	0.000	0.000	0.000	0.000
280	A	298	GLY	0	0.021	0.003	46.634	0.000	0.000	0.000	0.000	0.000	0.000
281	A	299	SER	0	-0.034	-0.044	45.386	0.001	0.001	0.000	0.000	0.000	0.000
282	A	300	GLN	0	-0.030	-0.038	46.124	0.000	0.000	0.000	0.000	0.000	0.000
283	A	301	PHE	0	0.022	0.014	41.494	0.000	0.000	0.000	0.000	0.000	0.000
284	A	302	THR	0	0.022	0.024	46.202	0.001	0.001	0.000	0.000	0.000	0.000
285	A	303	VAL	0	0.011	0.009	41.355	0.001	0.001	0.000	0.000	0.000	0.000
286	A	304	SER	0	-0.010	-0.001	44.763	0.000	0.000	0.000	0.000	0.000	0.000
287	A	305	PHE	0	0.009	-0.002	41.585	0.001	0.001	0.000	0.000	0.000	0.000
288	A	306	ASN	0	0.017	0.009	44.277	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	307	ASP	-1	-0.921	-0.947	43.871	0.047	0.047	0.000	0.000	0.000	0.000
290	A	308	ASN	0	-0.052	-0.051	41.922	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	309	LYS	1	0.860	0.919	45.560	-0.033	-0.033	0.000	0.000	0.000	0.000
292	A	310	GLU	-1	-0.809	-0.890	44.624	0.032	0.032	0.000	0.000	0.000	0.000
293	A	311	ALA	0	-0.097	-0.026	42.091	0.000	0.000	0.000	0.000	0.000	0.000
294	A	312	THR	0	-0.034	-0.050	43.583	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	313	ALA	0	-0.057	-0.030	42.890	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	314	LEU	0	0.013	0.012	45.053	0.000	0.000	0.000	0.000	0.000	0.000
297	A	315	VAL	0	-0.005	0.009	41.125	0.001	0.001	0.000	0.000	0.000	0.000
298	A	316	ASN	0	0.004	0.005	43.616	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	317	TRP	0	-0.017	-0.022	37.813	0.000	0.000	0.000	0.000	0.000	0.000
300	A	318	SER	0	0.036	0.018	41.040	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	319	MET	0	-0.053	-0.007	37.911	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	320	SER	0	0.050	0.023	42.152	0.000	0.000	0.000	0.000	0.000	0.000
303	A	321	GLY	0	0.009	0.012	43.574	0.000	0.000	0.000	0.000	0.000	0.000
304	A	322	LEU	0	0.081	0.025	44.301	0.001	0.001	0.000	0.000	0.000	0.000
305	A	323	HIS	0	-0.003	0.019	38.101	0.001	0.001	0.000	0.000	0.000	0.000
306	A	324	ASN	0	0.012	-0.027	39.104	0.004	0.004	0.000	0.000	0.000	0.000
307	A	325	VAL	0	0.027	0.039	39.935	0.002	0.002	0.000	0.000	0.000	0.000
308	A	326	ASN	0	-0.020	-0.029	40.975	0.004	0.004	0.000	0.000	0.000	0.000
309	A	327	ASN	0	0.003	0.002	36.146	0.005	0.005	0.000	0.000	0.000	0.000
310	A	328	ALA	0	0.036	0.014	36.321	0.004	0.004	0.000	0.000	0.000	0.000
311	A	329	LEU	0	-0.042	-0.004	37.469	0.003	0.003	0.000	0.000	0.000	0.000
312	A	330	VAL	0	0.001	-0.001	35.164	0.003	0.003	0.000	0.000	0.000	0.000
313	A	331	ALA	0	-0.001	0.003	33.128	0.005	0.005	0.000	0.000	0.000	0.000
314	A	332	ILE	0	0.009	-0.005	33.585	0.004	0.004	0.000	0.000	0.000	0.000
315	A	333	ALA	0	0.006	0.016	35.698	0.003	0.003	0.000	0.000	0.000	0.000
316	A	334	ALA	0	-0.016	-0.023	31.048	0.004	0.004	0.000	0.000	0.000	0.000
317	A	335	ALA	0	-0.007	-0.009	31.134	0.006	0.006	0.000	0.000	0.000	0.000
318	A	336	TYR	0	0.003	0.016	32.205	0.002	0.002	0.000	0.000	0.000	0.000
319	A	337	ASN	0	-0.063	-0.039	31.316	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	338	ILE	0	-0.051	-0.015	27.044	0.005	0.005	0.000	0.000	0.000	0.000
321	A	339	GLY	0	0.021	0.017	30.137	0.003	0.003	0.000	0.000	0.000	0.000
322	A	340	VAL	0	-0.025	0.004	31.260	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	341	SER	0	0.012	0.005	33.881	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	342	VAL	0	0.107	0.044	37.464	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	343	LYS	1	0.987	0.994	39.760	-0.031	-0.031	0.000	0.000	0.000	0.000
326	A	344	THR	0	-0.031	-0.022	34.663	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	345	ALA	0	0.048	0.026	35.500	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	346	CYS	0	0.011	0.010	36.481	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	347	ALA	0	-0.023	-0.002	38.432	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	348	ALA	0	0.006	0.007	33.940	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	349	LEU	0	-0.012	-0.009	34.876	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	350	SER	0	-0.015	-0.019	37.518	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	351	ALA	0	-0.065	-0.020	36.788	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	352	PHE	0	-0.033	-0.010	32.275	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	353	ALA	0	0.010	0.003	35.211	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	354	GLY	0	0.022	0.017	35.821	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	355	ILE	0	-0.061	-0.024	31.100	0.001	0.001	0.000	0.000	0.000	0.000
338	A	356	LYS	1	0.851	0.906	29.863	0.012	0.012	0.000	0.000	0.000	0.000
339	A	357	ARG	1	0.750	0.827	28.901	0.015	0.015	0.000	0.000	0.000	0.000
340	A	358	ARG	1	0.876	0.953	33.148	-0.014	-0.014	0.000	0.000	0.000	0.000
341	A	359	MET	0	-0.043	-0.034	36.026	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	360	GLU	-1	-0.815	-0.859	33.765	-0.012	-0.012	0.000	0.000	0.000	0.000
343	A	361	LEU	0	-0.021	-0.006	37.659	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	362	ILE	0	-0.028	-0.023	35.061	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	363	GLY	0	-0.002	-0.011	38.270	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	364	ASP	-1	-0.916	-0.962	41.391	-0.012	-0.012	0.000	0.000	0.000	0.000
347	A	365	VAL	0	-0.032	-0.009	42.994	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	366	ASN	0	-0.029	-0.008	46.175	0.001	0.001	0.000	0.000	0.000	0.000
349	A	367	ASP	-1	-0.875	-0.940	49.547	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	368	ILE	0	-0.049	-0.001	45.824	0.001	0.001	0.000	0.000	0.000	0.000
351	A	369	LEU	0	-0.011	0.001	45.063	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	370	VAL	0	0.007	-0.004	39.165	0.000	0.000	0.000	0.000	0.000	0.000
353	A	371	PHE	0	0.001	-0.018	39.418	0.000	0.000	0.000	0.000	0.000	0.000
354	A	372	ASP	-1	-0.768	-0.852	32.572	-0.018	-0.018	0.000	0.000	0.000	0.000
355	A	373	ASP	-1	-0.770	-0.887	34.917	0.006	0.006	0.000	0.000	0.000	0.000
356	A	374	PHE	0	0.028	0.007	30.169	0.000	0.000	0.000	0.000	0.000	0.000
357	A	375	ALA	0	-0.032	-0.002	31.805	0.003	0.003	0.000	0.000	0.000	0.000
358	A	376	HIS	0	-0.010	-0.021	29.524	0.002	0.002	0.000	0.000	0.000	0.000
359	A	377	HIS	1	0.944	0.961	32.408	-0.025	-0.025	0.000	0.000	0.000	0.000
360	A	378	PRO	0	0.059	0.030	35.185	0.000	0.000	0.000	0.000	0.000	0.000
361	A	379	THR	0	0.014	0.012	37.483	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	380	ALA	0	-0.077	-0.027	35.301	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	381	ILE	0	0.042	0.013	36.709	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	382	THR	0	0.021	0.014	39.206	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	383	THR	0	-0.040	-0.020	39.700	0.000	0.000	0.000	0.000	0.000	0.000
366	A	384	THR	0	-0.050	-0.039	37.646	0.000	0.000	0.000	0.000	0.000	0.000
367	A	385	LEU	0	0.000	0.000	40.735	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	386	ASP	-1	-0.810	-0.886	43.861	0.009	0.009	0.000	0.000	0.000	0.000
369	A	387	GLY	0	-0.020	-0.008	43.882	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	388	ALA	0	-0.018	-0.024	43.531	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	389	LYS	1	0.937	0.971	45.317	0.000	0.000	0.000	0.000	0.000	0.000
372	A	390	LYS	1	0.793	0.892	48.041	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	391	LYS	1	0.901	0.966	42.887	0.000	0.000	0.000	0.000	0.000	0.000
374	A	392	LEU	0	-0.053	-0.035	45.442	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	393	ALA	0	0.003	0.011	49.766	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	394	ASP	-1	-0.900	-0.960	53.014	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	395	ARG	1	0.826	0.923	50.017	0.007	0.007	0.000	0.000	0.000	0.000
378	A	396	ARG	1	0.794	0.885	50.662	0.011	0.011	0.000	0.000	0.000	0.000
379	A	397	LEU	0	-0.040	-0.029	44.690	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	398	TRP	0	-0.058	-0.040	44.752	0.000	0.000	0.000	0.000	0.000	0.000
381	A	399	ALA	0	0.009	0.007	41.823	0.000	0.000	0.000	0.000	0.000	0.000
382	A	400	ILE	0	-0.004	-0.006	37.884	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	401	ILE	0	0.005	-0.011	36.174	0.000	0.000	0.000	0.000	0.000	0.000
384	A	402	GLU	-1	-0.781	-0.854	30.078	-0.027	-0.027	0.000	0.000	0.000	0.000
385	A	403	PRO	0	-0.063	-0.030	32.648	0.002	0.002	0.000	0.000	0.000	0.000
386	A	404	ARG	1	0.768	0.876	24.638	-0.035	-0.035	0.000	0.000	0.000	0.000
387	A	405	SER	0	0.026	0.022	28.216	0.002	0.002	0.000	0.000	0.000	0.000
388	A	406	ASN	0	-0.059	-0.069	28.820	0.004	0.004	0.000	0.000	0.000	0.000
389	A	407	THR	0	-0.021	0.003	28.579	0.001	0.001	0.000	0.000	0.000	0.000
390	A	408	MET	0	-0.078	-0.007	27.994	0.002	0.002	0.000	0.000	0.000	0.000
391	A	409	LYS	1	0.889	0.964	32.729	-0.020	-0.020	0.000	0.000	0.000	0.000
392	A	410	MET	0	-0.007	-0.012	33.446	0.006	0.006	0.000	0.000	0.000	0.000
393	A	411	GLY	0	0.030	0.032	35.842	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	412	ILE	0	-0.042	-0.019	36.351	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	413	HIS	0	0.090	0.036	40.191	0.001	0.001	0.000	0.000	0.000	0.000
396	A	414	GLN	0	-0.014	-0.025	39.863	0.001	0.001	0.000	0.000	0.000	0.000
397	A	415	ASP	-1	-0.833	-0.914	42.069	0.009	0.009	0.000	0.000	0.000	0.000
398	A	416	SER	0	-0.025	-0.015	40.854	0.000	0.000	0.000	0.000	0.000	0.000
399	A	417	LEU	0	-0.024	-0.011	36.697	0.000	0.000	0.000	0.000	0.000	0.000
400	A	418	ALA	0	0.097	0.069	40.866	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	419	GLN	0	0.017	0.010	44.152	0.000	0.000	0.000	0.000	0.000	0.000
402	A	420	SER	0	-0.059	-0.028	41.177	0.000	0.000	0.000	0.000	0.000	0.000
403	A	421	ALA	0	0.024	0.004	42.810	0.000	0.000	0.000	0.000	0.000	0.000
404	A	422	THR	0	-0.046	-0.037	44.501	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	423	LEU	0	-0.036	-0.017	46.985	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	424	ALA	0	-0.059	-0.010	45.386	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	425	ASP	-1	-0.837	-0.911	47.539	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	426	HIS	0	-0.027	-0.016	47.883	0.000	0.000	0.000	0.000	0.000	0.000
409	A	427	THR	0	0.029	0.017	42.479	0.000	0.000	0.000	0.000	0.000	0.000
410	A	428	LEU	0	-0.040	-0.013	41.765	0.000	0.000	0.000	0.000	0.000	0.000
411	A	429	TRP	0	0.008	-0.016	38.035	0.000	0.000	0.000	0.000	0.000	0.000
412	A	430	TYR	0	-0.092	-0.087	31.868	0.000	0.000	0.000	0.000	0.000	0.000
413	A	431	GLU	-1	-0.750	-0.880	34.738	-0.007	-0.007	0.000	0.000	0.000	0.000
414	A	432	PRO	0	0.005	0.015	30.477	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	433	THR	0	0.035	-0.003	33.330	0.003	0.003	0.000	0.000	0.000	0.000
416	A	434	GLY	0	-0.065	-0.020	32.211	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	435	LEU	0	-0.122	-0.080	26.844	0.001	0.001	0.000	0.000	0.000	0.000
418	A	436	GLU	-1	-0.802	-0.884	31.274	-0.021	-0.021	0.000	0.000	0.000	0.000
419	A	437	TRP	0	-0.079	-0.065	32.419	0.004	0.004	0.000	0.000	0.000	0.000
420	A	438	GLY	0	0.009	0.019	34.536	0.004	0.004	0.000	0.000	0.000	0.000
421	A	439	LEU	0	0.002	-0.005	36.097	0.002	0.002	0.000	0.000	0.000	0.000
422	A	440	LYS	1	0.838	0.897	38.558	0.010	0.010	0.000	0.000	0.000	0.000
423	A	441	GLU	-1	-0.883	-0.945	41.119	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	442	VAL	0	-0.047	-0.011	39.643	0.001	0.001	0.000	0.000	0.000	0.000
425	A	443	ILE	0	0.006	-0.001	40.957	0.001	0.001	0.000	0.000	0.000	0.000
426	A	444	ASP	-1	-0.823	-0.893	44.031	-0.006	-0.006	0.000	0.000	0.000	0.000
427	A	445	ASN	0	-0.071	-0.054	45.493	0.000	0.000	0.000	0.000	0.000	0.000
428	A	446	ALA	0	0.018	0.015	45.942	0.001	0.001	0.000	0.000	0.000	0.000
429	A	447	THR	0	-0.015	-0.023	47.714	0.000	0.000	0.000	0.000	0.000	0.000
430	A	448	ILE	0	-0.076	-0.029	49.980	0.000	0.000	0.000	0.000	0.000	0.000
431	A	449	ALA	0	-0.020	0.000	50.794	0.000	0.000	0.000	0.000	0.000	0.000
432	A	450	ASN	0	0.005	0.019	51.069	0.000	0.000	0.000	0.000	0.000	0.000
433	A	451	PRO	0	0.072	0.031	52.121	0.000	0.000	0.000	0.000	0.000	0.000
434	A	452	SER	0	-0.091	-0.049	53.876	0.000	0.000	0.000	0.000	0.000	0.000
435	A	453	ILE	0	-0.038	-0.019	47.538	0.000	0.000	0.000	0.000	0.000	0.000
436	A	454	GLY	0	0.015	0.018	49.353	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	455	SER	0	-0.067	-0.026	50.301	0.000	0.000	0.000	0.000	0.000	0.000
438	A	456	GLN	0	0.021	-0.020	44.881	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	457	GLN	0	-0.017	0.002	45.046	0.000	0.000	0.000	0.000	0.000	0.000
440	A	458	VAL	0	0.015	0.011	39.465	0.000	0.000	0.000	0.000	0.000	0.000
441	A	459	LEU	0	-0.028	-0.018	40.415	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	460	SER	0	0.043	0.014	37.523	0.001	0.001	0.000	0.000	0.000	0.000
443	A	461	SER	0	-0.005	-0.028	36.435	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	462	VAL	0	0.108	0.057	33.483	0.003	0.003	0.000	0.000	0.000	0.000
445	A	463	ASP	-1	-0.836	-0.909	36.524	-0.043	-0.043	0.000	0.000	0.000	0.000
446	A	464	ASP	-1	-0.873	-0.906	38.925	-0.028	-0.028	0.000	0.000	0.000	0.000
447	A	465	ILE	0	0.033	0.023	37.561	0.002	0.002	0.000	0.000	0.000	0.000
448	A	466	ILE	0	0.010	0.002	36.818	0.002	0.002	0.000	0.000	0.000	0.000
449	A	467	LYS	1	0.877	0.926	41.193	0.033	0.033	0.000	0.000	0.000	0.000
450	A	468	HIS	0	-0.008	0.020	44.117	0.001	0.001	0.000	0.000	0.000	0.000
451	A	469	ILE	0	0.028	0.003	41.329	0.001	0.001	0.000	0.000	0.000	0.000
452	A	470	CYS	0	-0.057	-0.028	43.743	0.001	0.001	0.000	0.000	0.000	0.000
453	A	471	THR	0	-0.056	-0.028	46.663	0.001	0.001	0.000	0.000	0.000	0.000
454	A	472	HIS	0	-0.005	-0.005	48.883	0.002	0.002	0.000	0.000	0.000	0.000
455	A	473	ALA	0	-0.023	0.014	47.475	0.001	0.001	0.000	0.000	0.000	0.000
456	A	474	LYS	1	0.778	0.859	49.550	0.015	0.015	0.000	0.000	0.000	0.000
457	A	475	ALA	0	0.061	0.036	51.377	0.000	0.000	0.000	0.000	0.000	0.000
458	A	476	GLY	0	0.007	-0.003	51.556	0.001	0.001	0.000	0.000	0.000	0.000
459	A	477	ASP	-1	-0.738	-0.818	48.739	-0.010	-0.010	0.000	0.000	0.000	0.000
460	A	478	ALA	0	-0.019	-0.013	45.861	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	479	ILE	0	-0.002	-0.001	41.085	0.001	0.001	0.000	0.000	0.000	0.000
462	A	480	VAL	0	-0.012	-0.014	39.450	0.000	0.000	0.000	0.000	0.000	0.000
463	A	481	ILE	0	-0.015	0.004	34.859	0.000	0.000	0.000	0.000	0.000	0.000
464	A	482	MET	0	-0.020	-0.005	35.230	0.002	0.002	0.000	0.000	0.000	0.000
465	A	483	SER	0	0.046	-0.001	30.209	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	484	ASN	0	0.007	0.002	25.329	-0.004	-0.004	0.000	0.000	0.000	0.000
467	A	485	GLY	0	0.008	0.016	26.279	0.002	0.002	0.000	0.000	0.000	0.000
468	A	486	GLY	0	0.012	-0.003	26.290	0.001	0.001	0.000	0.000	0.000	0.000
469	A	487	PHE	0	0.023	0.026	27.957	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	488	GLU	-1	-0.805	-0.880	28.655	-0.046	-0.046	0.000	0.000	0.000	0.000
471	A	489	GLY	0	0.013	0.012	29.580	-0.004	-0.004	0.000	0.000	0.000	0.000
472	A	490	ILE	0	-0.031	-0.016	30.532	0.000	0.000	0.000	0.000	0.000	0.000
473	A	491	HIS	0	-0.005	0.000	31.124	-0.003	-0.003	0.000	0.000	0.000	0.000
474	A	492	GLN	0	0.020	-0.003	33.200	0.002	0.002	0.000	0.000	0.000	0.000
475	A	493	ARG	1	0.824	0.904	32.249	0.050	0.050	0.000	0.000	0.000	0.000
476	A	494	LEU	0	0.024	0.006	36.213	0.001	0.001	0.000	0.000	0.000	0.000
477	A	495	LEU	0	0.015	0.012	36.901	0.001	0.001	0.000	0.000	0.000	0.000
478	A	496	THR	0	-0.003	-0.006	37.359	0.001	0.001	0.000	0.000	0.000	0.000
479	A	497	ALA	0	-0.004	0.014	40.095	0.001	0.001	0.000	0.000	0.000	0.000
480	A	498	LEU	0	0.043	0.006	42.316	0.001	0.001	0.000	0.000	0.000	0.000
481	A	499	GLY	0	-0.018	-0.009	43.422	0.001	0.001	0.000	0.000	0.000	0.000
482	A	500	ASN	0	-0.111	-0.066	42.761	0.000	0.000	0.000	0.000	0.000	0.000
483	A	501	ILE	0	-0.061	-0.007	46.126	0.000	0.000	0.000	0.000	0.000	0.000
484	A	502	VAL	0	-0.008	0.000	48.875	0.000	0.000	0.000	0.000	0.000	0.000
485	A	503	ALA	0	0.002	0.006	52.271	0.001	0.001	0.000	0.000	0.000	0.000
486	A	504	ILE	0	-0.019	-0.010	54.712	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)