FMO DATABASE

FMODB ID: 492VN

Calculation Name: 5J77-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J77

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HK01

Base Structure: X-ray

Registration Date: 2023-09-20

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	492
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9484412.259662
FMO2-HF: Nuclear repulsion	9292990.989991
FMO2-HF: Total energy	-191421.26967
FMO2-MP2: Total energy	-191981.495534

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:1:MET)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-5.16	2.687	7.714	-4.255	-11.303	-0.026

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.020

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	3	THR	0	0.010	0.006	2.196	-2.180	1.114	1.389	-1.628	-3.054	0.006
4	A	4	LYS	1	0.779	0.859	4.089	2.366	2.567	0.003	-0.043	-0.160	0.000
5	A	5	LEU	0	-0.048	-0.005	7.246	0.157	0.157	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.023	-0.011	9.803	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.001	-0.012	11.445	0.077	0.077	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.737	-0.855	15.197	-0.277	-0.277	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.016	-0.007	16.115	0.014	0.014	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.057	-0.012	14.591	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.002	-0.004	6.742	-0.090	-0.090	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.007	-0.010	11.221	0.053	0.053	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.027	0.008	11.152	-0.317	-0.317	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.011	-0.035	12.863	0.137	0.137	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.033	-0.023	14.693	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.055	-0.034	17.453	0.035	0.035	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.005	0.000	15.456	0.023	0.023	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.868	0.946	15.201	0.398	0.398	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.039	0.011	10.216	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.091	-0.056	10.742	0.234	0.234	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.871	-0.933	8.349	-1.575	-1.575	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.790	0.893	5.268	-0.094	-0.094	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.011	-0.003	6.799	-0.232	-0.232	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.027	0.012	8.473	0.164	0.164	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.019	0.025	9.508	-0.103	-0.103	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.018	0.016	12.174	-0.054	-0.054	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.010	-0.016	10.856	-0.089	-0.089	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.025	0.023	12.766	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.078	-0.045	10.352	-0.133	-0.133	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.010	-0.004	6.777	0.074	0.074	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.023	-0.021	4.399	0.111	0.305	-0.001	-0.030	-0.162	0.000
32	A	32	GLY	0	0.036	0.024	2.497	-4.727	-2.908	1.569	-1.637	-1.752	-0.012
33	A	33	ARG	1	0.789	0.882	3.279	5.252	5.536	0.032	0.077	-0.392	0.001
34	A	34	MET	0	-0.010	0.038	5.299	-0.728	-0.728	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.758	-0.870	7.360	-1.249	-1.249	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.035	-0.018	10.260	0.148	0.148	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.009	0.021	13.631	0.042	0.042	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.022	-0.022	15.274	0.036	0.036	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.912	0.940	18.925	0.251	0.251	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.788	-0.867	21.577	-0.309	-0.309	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.779	-0.864	16.297	-0.542	-0.542	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.011	-0.009	17.793	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.792	-0.870	19.124	-0.215	-0.215	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.852	0.922	17.164	0.455	0.455	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.021	-0.012	16.724	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.020	-0.012	18.612	0.020	0.020	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.823	-0.908	21.604	-0.180	-0.180	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.013	0.024	19.634	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.022	-0.015	20.202	0.016	0.016	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.878	-0.938	21.877	-0.123	-0.123	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.942	-0.964	24.776	-0.161	-0.161	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.050	-0.017	22.645	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.010	-0.003	24.588	0.014	0.014	0.000	0.000	0.000	0.000
54	A	54	TRP	0	0.011	-0.006	26.266	0.013	0.013	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.065	0.037	26.892	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	TRP	0	-0.019	-0.006	20.737	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.056	-0.047	25.653	0.016	0.016	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.877	-0.957	28.522	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.037	0.007	25.070	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.003	0.010	28.876	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.019	-0.003	27.216	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.006	-0.009	26.704	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.755	-0.853	26.896	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.817	0.936	23.326	0.053	0.053	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.039	-0.041	22.315	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.779	0.877	22.568	0.025	0.025	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.002	0.015	18.297	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.007	0.005	18.084	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.007	-0.005	18.158	0.011	0.011	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.889	0.955	18.049	0.058	0.058	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.038	0.009	14.061	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.821	0.926	14.345	-0.117	-0.117	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.906	-0.963	16.132	0.107	0.107	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.037	-0.011	13.296	0.036	0.036	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.009	-0.001	10.717	0.054	0.054	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.868	-0.943	12.709	0.305	0.305	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.888	0.951	15.182	-0.138	-0.138	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.069	-0.046	11.057	0.019	0.019	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.835	0.901	10.919	-0.349	-0.349	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.017	0.008	11.519	0.116	0.116	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.870	-0.927	7.222	0.872	0.872	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.009	0.005	6.819	0.590	0.590	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.752	-0.869	8.192	0.883	0.883	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.021	-0.014	8.664	-0.224	-0.224	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.044	0.026	3.143	-0.837	0.113	0.204	-0.201	-0.953	0.000
86	A	86	ILE	0	0.011	0.018	6.422	-0.248	-0.231	-0.001	-0.002	-0.014	0.000
87	A	87	MET	0	-0.045	-0.019	9.460	-0.281	-0.281	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.983	-0.980	6.040	3.604	3.604	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.846	-0.927	5.445	2.425	2.425	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.006	-0.021	7.924	-0.281	-0.281	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.004	-0.003	11.495	-0.175	-0.175	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.806	0.903	13.509	-0.657	-0.657	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.017	0.019	15.485	0.085	0.085	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.058	0.004	16.204	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.911	0.951	17.270	-0.360	-0.360	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.746	-0.857	17.794	0.401	0.401	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.046	-0.017	13.175	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.824	0.883	14.648	-0.674	-0.674	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.803	-0.882	16.657	0.320	0.320	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.730	-0.856	13.328	0.564	0.564	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.046	-0.036	11.820	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.822	-0.892	14.460	0.326	0.326	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.032	0.014	17.763	-0.042	-0.042	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.070	-0.031	12.215	-0.046	-0.046	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.002	-0.004	15.341	-0.052	-0.052	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.877	-0.910	17.312	0.126	0.126	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.022	-0.004	17.178	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.028	-0.014	14.170	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.059	-0.037	18.852	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.073	0.031	21.896	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	111	TYR	0	0.016	-0.015	20.306	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.007	0.007	21.690	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.816	-0.907	23.598	0.071	0.071	0.000	0.000	0.000	0.000
114	A	114	TRP	0	-0.019	-0.003	26.484	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.008	0.005	27.348	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.876	0.926	28.970	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.853	0.920	30.538	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.004	0.021	28.733	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.051	-0.017	33.176	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.040	0.019	36.679	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.865	-0.932	38.657	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.031	-0.021	42.305	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.026	0.024	45.682	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.920	-0.961	48.363	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.010	-0.004	51.592	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.023	0.000	53.236	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.034	0.008	56.433	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.075	0.036	57.018	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.084	-0.043	57.301	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.858	0.922	54.027	0.014	0.014	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.858	0.937	49.733	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.025	0.012	45.994	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.028	-0.008	43.842	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.001	-0.019	41.141	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.007	0.009	37.305	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.851	0.913	33.476	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.002	0.002	32.216	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.030	0.024	27.316	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.055	-0.028	27.392	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.006	0.004	26.929	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.003	-0.005	22.323	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.035	-0.018	20.054	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.017	0.005	19.025	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.002	-0.007	16.143	0.027	0.027	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.028	-0.016	16.000	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.041	0.006	12.065	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.010	0.012	14.681	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	148	TRP	0	0.039	-0.005	13.016	0.057	0.057	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.047	-0.017	13.585	0.115	0.115	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.044	0.017	14.664	0.057	0.057	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.024	0.011	9.696	-0.099	-0.099	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.019	0.005	9.711	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.007	-0.015	10.852	-0.121	-0.121	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.001	-0.008	14.323	-0.075	-0.075	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.018	-0.007	9.849	-0.067	-0.067	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.019	-0.011	13.004	-0.057	-0.057	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.782	0.883	14.758	-0.186	-0.186	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.830	0.923	16.482	-0.066	-0.066	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.003	-0.010	12.065	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.009	0.013	16.630	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.016	0.013	18.690	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.002	0.024	19.618	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.024	0.018	16.349	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.023	-0.002	20.919	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.049	-0.059	23.484	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.026	-0.021	24.491	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.011	-0.002	22.982	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.003	0.010	20.937	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.029	-0.025	16.304	0.012	0.012	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.002	0.004	16.262	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.005	0.008	10.553	0.033	0.033	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.878	0.946	12.794	0.179	0.179	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.010	0.015	8.823	0.050	0.050	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.012	-0.017	11.891	-0.120	-0.120	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.039	-0.036	10.928	0.087	0.087	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.832	-0.902	10.010	-0.080	-0.080	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.018	-0.013	8.170	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.013	0.020	5.505	0.049	0.049	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.087	0.023	2.896	0.117	-0.020	2.582	-1.299	-1.146	0.003
180	A	180	SER	0	-0.003	-0.025	2.895	-3.192	-4.037	0.180	1.666	-1.001	-0.012
181	A	181	ALA	0	-0.003	-0.004	5.483	-0.532	-0.532	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.805	-0.877	2.548	-6.755	-5.841	1.706	-0.839	-1.781	-0.012
183	A	183	TRP	0	-0.001	-0.028	3.067	-0.842	-0.123	0.038	-0.212	-0.545	-0.001
184	A	184	ILE	0	0.015	0.014	4.351	0.151	0.225	0.000	-0.020	-0.055	0.000
185	A	185	VAL	0	-0.007	-0.003	7.524	0.015	0.015	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.814	0.894	3.459	2.374	2.737	0.013	-0.087	-0.288	0.001
187	A	187	LYS	1	0.841	0.925	8.314	0.174	0.174	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.018	-0.004	10.465	0.063	0.063	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.011	0.000	11.539	0.032	0.032	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.846	-0.919	9.637	-0.198	-0.198	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.029	0.002	13.943	0.042	0.042	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.008	-0.002	16.335	0.030	0.030	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.034	-0.016	15.705	0.016	0.016	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.029	-0.004	17.602	-0.029	-0.029	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.875	0.897	18.576	0.237	0.237	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.042	0.024	18.232	0.021	0.021	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.016	0.011	18.829	0.007	0.007	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.006	0.008	12.303	0.025	0.025	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.038	-0.026	14.092	-0.072	-0.072	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.026	-0.014	6.346	0.050	0.050	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.056	0.019	11.382	-0.096	-0.096	0.000	0.000	0.000	0.000
202	A	202	THR	0	0.026	0.004	8.064	0.051	0.051	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.043	0.000	11.405	-0.057	-0.057	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.917	0.976	14.242	0.633	0.633	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.041	0.013	16.975	0.016	0.016	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.001	-0.005	19.541	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.870	-0.925	18.807	-0.428	-0.428	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.036	0.004	15.786	0.016	0.016	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.016	0.007	20.473	0.011	0.011	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.788	-0.867	21.306	-0.120	-0.120	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.048	-0.065	22.363	0.013	0.013	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.026	0.008	17.918	0.006	0.006	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.012	-0.004	21.976	0.012	0.012	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.789	-0.888	24.307	-0.124	-0.124	0.000	0.000	0.000	0.000
215	A	215	HIS	0	0.018	0.008	24.755	0.020	0.020	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.797	0.877	26.796	0.122	0.122	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.822	0.896	26.437	0.174	0.174	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.029	0.009	23.527	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.021	0.020	26.057	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.026	-0.003	23.702	0.012	0.012	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.012	0.003	22.193	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	222	THR	0	0.001	0.006	19.488	0.016	0.016	0.000	0.000	0.000	0.000
223	A	223	MET	0	-0.043	-0.023	19.787	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.044	0.020	18.924	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.021	-0.024	19.127	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	SER	0	0.031	0.028	21.132	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.122	0.032	23.931	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.035	0.023	26.908	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.048	-0.024	21.699	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.089	0.042	25.096	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	231	GLN	0	-0.017	-0.015	26.311	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.835	0.884	26.411	0.104	0.104	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.013	0.005	22.448	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	MET	0	0.015	0.020	26.912	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.044	-0.026	30.049	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.783	0.901	27.809	0.124	0.124	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.036	0.017	27.994	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.025	-0.020	29.782	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.022	-0.017	31.021	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.048	-0.042	27.550	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.054	-0.006	31.893	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.001	0.026	27.456	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.794	0.885	28.339	0.024	0.024	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.010	-0.023	27.084	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.010	0.001	24.351	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.059	-0.014	24.101	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.737	-0.871	22.602	0.116	0.116	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.084	-0.036	23.425	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.059	0.030	25.756	0.011	0.011	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.022	-0.023	27.255	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.747	0.862	29.177	-0.071	-0.071	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.009	0.023	30.675	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.001	0.016	32.552	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.015	-0.015	33.085	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.030	-0.010	36.386	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.015	-0.005	39.490	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	TRP	0	0.067	0.032	41.938	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.879	0.913	45.439	-0.047	-0.047	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.766	-0.856	47.159	0.065	0.065	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.042	0.033	42.559	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.910	-0.951	41.788	0.097	0.097	0.000	0.000	0.000	0.000
262	A	262	MET	0	0.019	0.000	41.392	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.784	-0.863	39.852	0.115	0.115	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.044	-0.024	37.277	0.016	0.016	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.083	0.057	36.442	0.006	0.006	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.026	-0.013	36.207	0.006	0.006	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.875	0.928	33.379	-0.129	-0.129	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.004	0.007	31.991	0.013	0.013	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.002	0.011	31.467	0.006	0.006	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.057	-0.026	30.442	0.005	0.005	0.000	0.000	0.000	0.000
271	A	271	TRP	0	0.051	0.037	24.513	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.014	-0.006	26.963	0.011	0.011	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.761	0.892	27.794	-0.137	-0.137	0.000	0.000	0.000	0.000
274	A	274	TYR	0	-0.041	-0.046	25.945	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	TRP	0	0.019	0.013	20.591	0.011	0.011	0.000	0.000	0.000	0.000
276	A	276	ASN	0	-0.045	-0.043	17.394	0.032	0.032	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.021	-0.019	20.320	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.049	0.023	22.384	-0.023	-0.023	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.092	-0.033	17.909	-0.046	-0.046	0.000	0.000	0.000	0.000
280	A	280	SER	0	0.019	0.000	20.303	0.027	0.027	0.000	0.000	0.000	0.000
281	A	281	CYS	0	0.012	0.011	22.165	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.005	0.006	24.387	-0.017	-0.017	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.020	0.034	25.720	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.005	0.000	27.484	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.806	-0.913	28.670	0.110	0.110	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.791	0.889	32.041	-0.060	-0.060	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.023	0.011	35.849	0.004	0.004	0.000	0.000	0.000	0.000
288	A	288	TYR	0	-0.024	-0.036	37.938	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.001	-0.001	41.140	0.003	0.003	0.000	0.000	0.000	0.000
290	A	290	HIS	0	0.015	0.020	43.531	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.906	-0.973	47.165	0.048	0.048	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.826	-0.909	49.476	0.052	0.052	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.042	-0.022	44.907	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	TYR	0	-0.032	-0.009	43.304	0.006	0.006	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.800	-0.906	44.658	0.064	0.064	0.000	0.000	0.000	0.000
296	A	296	THR	0	-0.002	-0.005	45.366	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	PHE	0	0.014	-0.011	38.062	0.005	0.005	0.000	0.000	0.000	0.000
298	A	298	MET	0	0.027	0.010	38.686	0.008	0.008	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.046	-0.003	40.312	0.006	0.006	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.867	0.901	40.464	-0.101	-0.101	0.000	0.000	0.000	0.000
301	A	301	PHE	0	0.045	0.021	33.204	0.007	0.007	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.018	0.004	35.849	0.009	0.009	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.826	-0.902	36.111	0.125	0.125	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.032	-0.022	34.570	0.007	0.007	0.000	0.000	0.000	0.000
305	A	305	SER	0	0.045	0.012	31.731	0.008	0.008	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.825	0.916	31.478	-0.101	-0.101	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.776	0.881	32.437	-0.135	-0.135	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.024	0.023	27.516	0.009	0.009	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.010	-0.001	25.753	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.004	0.001	22.820	0.020	0.020	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.002	-0.008	20.008	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	312	ASP	-1	-0.789	-0.874	16.861	0.728	0.728	0.000	0.000	0.000	0.000
313	A	313	PRO	0	0.061	0.039	13.548	-0.054	-0.054	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.831	0.889	16.557	-0.699	-0.699	0.000	0.000	0.000	0.000
315	A	315	ASN	0	-0.087	-0.065	18.288	-0.020	-0.020	0.000	0.000	0.000	0.000
316	A	316	ALA	0	-0.001	0.046	20.359	-0.037	-0.037	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.852	-0.928	22.135	0.297	0.297	0.000	0.000	0.000	0.000
318	A	318	MET	0	-0.052	-0.019	22.016	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.034	0.014	18.188	0.008	0.008	0.000	0.000	0.000	0.000
320	A	320	PRO	0	-0.085	-0.034	15.546	-0.050	-0.050	0.000	0.000	0.000	0.000
321	A	321	LEU	0	0.020	0.004	17.579	0.023	0.023	0.000	0.000	0.000	0.000
322	A	322	ILE	0	0.040	0.012	12.006	0.014	0.014	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.039	-0.042	13.898	-0.018	-0.018	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.991	0.988	15.858	-0.037	-0.037	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.055	0.033	18.413	0.004	0.004	0.000	0.000	0.000	0.000
326	A	326	ALA	0	0.053	0.029	19.253	0.004	0.004	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.027	0.004	20.301	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	GLN	0	-0.035	-0.027	22.006	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	329	ALA	0	0.091	0.049	24.023	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.020	-0.021	24.019	0.005	0.005	0.000	0.000	0.000	0.000
331	A	331	SER	0	-0.054	-0.043	25.941	0.003	0.003	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.933	-0.961	28.042	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	333	ILE	0	-0.067	-0.026	27.891	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	334	VAL	0	-0.026	-0.010	30.380	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.821	-0.891	32.283	0.048	0.048	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.839	-0.928	34.179	0.027	0.027	0.000	0.000	0.000	0.000
337	A	337	ALA	0	0.033	0.012	35.481	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	338	LYS	1	0.741	0.842	34.919	-0.052	-0.052	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.958	-0.973	38.451	0.015	0.015	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.075	-0.031	39.816	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	341	GLY	0	-0.040	-0.015	42.127	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.027	-0.002	39.197	0.002	0.002	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.958	0.985	41.115	-0.060	-0.060	0.000	0.000	0.000	0.000
344	A	344	ILE	0	0.005	-0.006	35.267	0.003	0.003	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.045	-0.026	38.147	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	346	PHE	0	-0.002	-0.012	31.737	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.031	0.028	31.763	0.002	0.002	0.000	0.000	0.000	0.000
348	A	348	GLY	0	-0.013	-0.016	30.873	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	349	SER	0	0.008	-0.001	28.981	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	350	GLN	0	0.016	0.015	22.415	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	PRO	0	0.016	0.021	24.172	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	352	SER	0	-0.013	-0.012	24.938	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	353	LEU	0	0.023	0.028	21.014	0.002	0.002	0.000	0.000	0.000	0.000
354	A	354	SER	0	0.012	-0.001	23.356	-0.016	-0.016	0.000	0.000	0.000	0.000
355	A	355	GLY	0	0.048	0.018	20.559	0.025	0.025	0.000	0.000	0.000	0.000
356	A	356	PRO	0	0.016	-0.007	15.082	-0.033	-0.033	0.000	0.000	0.000	0.000
357	A	357	TYR	0	-0.015	-0.040	16.369	-0.041	-0.041	0.000	0.000	0.000	0.000
358	A	358	ARG	1	0.828	0.925	18.269	-0.144	-0.144	0.000	0.000	0.000	0.000
359	A	359	ASN	0	-0.029	-0.025	16.639	-0.034	-0.034	0.000	0.000	0.000	0.000
360	A	360	GLY	0	0.043	0.046	15.673	-0.022	-0.022	0.000	0.000	0.000	0.000
361	A	361	TYR	0	-0.069	-0.025	13.519	-0.057	-0.057	0.000	0.000	0.000	0.000
362	A	362	PHE	0	-0.004	0.009	17.405	0.013	0.013	0.000	0.000	0.000	0.000
363	A	363	PHE	0	0.059	0.004	20.934	-0.028	-0.028	0.000	0.000	0.000	0.000
364	A	364	LEU	0	-0.033	-0.009	24.235	0.021	0.021	0.000	0.000	0.000	0.000
365	A	365	PRO	0	0.049	0.026	26.983	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	366	THR	0	-0.020	-0.006	29.074	-0.013	-0.013	0.000	0.000	0.000	0.000
367	A	367	ILE	0	-0.004	0.016	31.739	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	ILE	0	-0.010	-0.013	34.099	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	369	GLY	0	0.003	-0.007	37.468	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	ASN	0	-0.052	-0.036	41.162	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	371	ALA	0	0.028	0.044	39.509	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.812	-0.911	41.463	0.033	0.033	0.000	0.000	0.000	0.000
373	A	373	GLN	0	0.007	0.006	41.315	0.005	0.005	0.000	0.000	0.000	0.000
374	A	374	LYS	1	0.790	0.871	41.301	-0.027	-0.027	0.000	0.000	0.000	0.000
375	A	375	SER	0	-0.007	-0.003	39.353	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	LYS	1	1.005	1.011	31.976	-0.024	-0.024	0.000	0.000	0.000	0.000
377	A	377	ILE	0	0.018	-0.002	33.586	0.003	0.003	0.000	0.000	0.000	0.000
378	A	378	PHE	0	-0.005	0.008	34.718	0.009	0.009	0.000	0.000	0.000	0.000
379	A	379	GLN	0	-0.064	-0.025	36.548	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	GLU	-1	-0.815	-0.884	32.076	0.019	0.019	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.875	-0.931	26.589	0.082	0.082	0.000	0.000	0.000	0.000
382	A	382	ILE	0	-0.053	-0.025	27.502	-0.007	-0.007	0.000	0.000	0.000	0.000
383	A	383	PHE	0	-0.048	-0.011	20.125	0.009	0.009	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.075	0.035	23.137	0.013	0.013	0.000	0.000	0.000	0.000
385	A	385	PRO	0	-0.014	0.006	23.999	-0.009	-0.009	0.000	0.000	0.000	0.000
386	A	386	VAL	0	0.015	-0.016	26.773	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	387	ILE	0	-0.003	0.009	30.117	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.019	0.015	33.194	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	389	ALA	0	-0.008	-0.009	36.894	0.003	0.003	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.856	0.911	39.803	-0.049	-0.049	0.000	0.000	0.000	0.000
391	A	391	LYS	1	0.865	0.926	43.166	-0.052	-0.052	0.000	0.000	0.000	0.000
392	A	392	ILE	0	-0.016	0.003	44.389	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	393	SER	0	0.007	0.002	47.671	0.001	0.001	0.000	0.000	0.000	0.000
394	A	394	SER	0	-0.021	-0.024	50.065	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	395	VAL	0	0.096	0.042	47.655	0.001	0.001	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.773	-0.881	47.641	0.034	0.034	0.000	0.000	0.000	0.000
397	A	397	GLU	-1	-0.796	-0.880	47.693	0.042	0.042	0.000	0.000	0.000	0.000
398	A	398	MET	0	-0.022	-0.006	43.437	0.002	0.002	0.000	0.000	0.000	0.000
399	A	399	TYR	0	-0.057	-0.076	43.644	0.004	0.004	0.000	0.000	0.000	0.000
400	A	400	ASP	-1	-0.838	-0.916	43.602	0.032	0.032	0.000	0.000	0.000	0.000
401	A	401	LEU	0	-0.088	-0.038	43.227	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	402	ALA	0	-0.004	-0.007	39.594	0.001	0.001	0.000	0.000	0.000	0.000
403	A	403	ASN	0	-0.017	-0.025	39.201	0.002	0.002	0.000	0.000	0.000	0.000
404	A	404	ASP	-1	-0.774	-0.818	40.915	0.027	0.027	0.000	0.000	0.000	0.000
405	A	405	ASN	0	0.041	-0.003	34.952	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	406	LYS	1	0.830	0.910	33.263	-0.023	-0.023	0.000	0.000	0.000	0.000
407	A	407	TYR	0	-0.026	-0.010	29.948	-0.006	-0.006	0.000	0.000	0.000	0.000
408	A	408	GLY	0	0.031	-0.004	32.451	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	409	LEU	0	0.016	0.027	26.270	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	410	ALA	0	0.015	0.028	29.300	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	411	SER	0	0.010	-0.012	31.225	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	412	TYR	0	-0.043	-0.032	28.769	0.005	0.005	0.000	0.000	0.000	0.000
413	A	413	LEU	0	0.031	0.017	35.537	-0.005	-0.005	0.000	0.000	0.000	0.000
414	A	414	PHE	0	-0.015	0.000	35.600	0.003	0.003	0.000	0.000	0.000	0.000
415	A	415	THR	0	-0.034	-0.049	40.722	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	416	LYS	1	0.833	0.907	43.880	-0.072	-0.072	0.000	0.000	0.000	0.000
417	A	417	ASP	-1	-0.786	-0.885	46.584	0.047	0.047	0.000	0.000	0.000	0.000
418	A	418	PRO	0	-0.023	-0.017	47.094	0.001	0.001	0.000	0.000	0.000	0.000
419	A	419	ASN	0	-0.023	-0.027	47.610	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	420	ILE	0	0.023	0.022	45.009	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	421	ILE	0	-0.023	0.002	42.237	0.001	0.001	0.000	0.000	0.000	0.000
422	A	422	PHE	0	-0.019	-0.009	43.586	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	GLU	-1	-0.828	-0.877	45.315	0.038	0.038	0.000	0.000	0.000	0.000
424	A	424	ALA	0	0.028	0.013	42.292	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	425	SER	0	-0.095	-0.060	40.847	0.001	0.001	0.000	0.000	0.000	0.000
426	A	426	GLU	-1	-0.977	-0.969	41.183	0.032	0.032	0.000	0.000	0.000	0.000
427	A	427	ARG	1	0.749	0.851	43.319	-0.036	-0.036	0.000	0.000	0.000	0.000
428	A	428	ILE	0	-0.033	-0.016	38.162	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	429	ARG	1	0.926	0.973	39.491	-0.029	-0.029	0.000	0.000	0.000	0.000
430	A	430	PHE	0	-0.019	-0.031	33.757	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	431	GLY	0	-0.002	0.008	32.355	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	432	GLU	-1	-0.793	-0.865	28.086	0.114	0.114	0.000	0.000	0.000	0.000
433	A	433	LEU	0	0.004	0.008	32.649	0.001	0.001	0.000	0.000	0.000	0.000
434	A	434	TYR	0	-0.072	-0.049	28.274	0.003	0.003	0.000	0.000	0.000	0.000
435	A	435	VAL	0	0.031	-0.001	34.403	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	436	ASN	0	-0.075	-0.065	37.544	0.003	0.003	0.000	0.000	0.000	0.000
437	A	437	MET	0	-0.015	-0.003	31.462	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	PRO	0	-0.011	-0.009	29.081	-0.007	-0.007	0.000	0.000	0.000	0.000
439	A	439	GLY	0	0.030	0.042	27.618	-0.008	-0.008	0.000	0.000	0.000	0.000
440	A	440	PRO	0	-0.037	-0.040	22.653	0.006	0.006	0.000	0.000	0.000	0.000
441	A	441	GLU	-1	-0.782	-0.885	22.816	0.161	0.161	0.000	0.000	0.000	0.000
442	A	442	ALA	0	-0.024	-0.008	24.539	0.014	0.014	0.000	0.000	0.000	0.000
443	A	443	SER	0	0.010	-0.021	23.018	-0.009	-0.009	0.000	0.000	0.000	0.000
444	A	444	GLN	0	0.006	-0.006	24.936	-0.010	-0.010	0.000	0.000	0.000	0.000
445	A	445	GLY	0	0.005	0.012	27.990	-0.009	-0.009	0.000	0.000	0.000	0.000
446	A	446	TYR	0	-0.125	-0.079	27.815	0.002	0.002	0.000	0.000	0.000	0.000
447	A	447	HIS	1	0.795	0.888	23.955	-0.118	-0.118	0.000	0.000	0.000	0.000
448	A	448	THR	0	0.027	-0.020	27.242	-0.009	-0.009	0.000	0.000	0.000	0.000
449	A	449	GLY	0	0.008	-0.012	29.374	0.009	0.009	0.000	0.000	0.000	0.000
450	A	450	PHE	0	-0.039	0.007	31.806	-0.009	-0.009	0.000	0.000	0.000	0.000
451	A	451	ARG	1	0.776	0.869	33.805	-0.035	-0.035	0.000	0.000	0.000	0.000
452	A	452	MET	0	-0.018	-0.001	32.160	-0.005	-0.005	0.000	0.000	0.000	0.000
453	A	453	THR	0	0.005	0.011	28.376	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	454	GLY	0	0.002	0.003	28.225	0.003	0.003	0.000	0.000	0.000	0.000
455	A	455	GLN	0	-0.088	-0.046	28.610	-0.009	-0.009	0.000	0.000	0.000	0.000
456	A	456	ALA	0	0.050	0.032	28.355	0.001	0.001	0.000	0.000	0.000	0.000
457	A	457	GLY	0	0.063	0.037	27.297	0.006	0.006	0.000	0.000	0.000	0.000
458	A	458	GLU	-1	-0.845	-0.926	21.510	0.049	0.049	0.000	0.000	0.000	0.000
459	A	459	GLY	0	0.089	0.060	24.954	0.010	0.010	0.000	0.000	0.000	0.000
460	A	460	SER	0	-0.003	-0.012	25.901	-0.014	-0.014	0.000	0.000	0.000	0.000
461	A	461	LYS	1	0.945	0.969	28.509	-0.033	-0.033	0.000	0.000	0.000	0.000
462	A	462	TYR	0	0.015	0.012	30.674	-0.007	-0.007	0.000	0.000	0.000	0.000
463	A	463	GLY	0	0.061	0.050	27.119	-0.006	-0.006	0.000	0.000	0.000	0.000
464	A	464	ILE	0	-0.045	-0.023	24.802	-0.009	-0.009	0.000	0.000	0.000	0.000
465	A	465	SER	0	-0.053	-0.059	26.769	-0.011	-0.011	0.000	0.000	0.000	0.000
466	A	466	GLU	-1	-0.803	-0.847	27.217	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	467	TYR	0	0.013	0.003	21.861	-0.014	-0.014	0.000	0.000	0.000	0.000
468	A	468	LEU	0	-0.022	-0.007	26.911	-0.008	-0.008	0.000	0.000	0.000	0.000
469	A	469	LYS	1	0.957	0.988	30.310	0.038	0.038	0.000	0.000	0.000	0.000
470	A	470	LEU	0	0.020	0.015	33.303	0.000	0.000	0.000	0.000	0.000	0.000
471	A	471	LYS	1	0.909	0.948	36.705	0.035	0.035	0.000	0.000	0.000	0.000
472	A	472	ASN	0	0.040	0.014	39.177	0.005	0.005	0.000	0.000	0.000	0.000
473	A	473	ILE	0	-0.039	-0.025	41.165	-0.003	-0.003	0.000	0.000	0.000	0.000
474	A	474	TYR	0	0.047	0.034	45.128	0.002	0.002	0.000	0.000	0.000	0.000
475	A	475	VAL	0	-0.017	-0.009	48.378	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	476	ASP	-1	-0.783	-0.864	51.039	-0.014	-0.014	0.000	0.000	0.000	0.000
477	A	477	TYR	0	0.033	0.020	53.315	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	478	SER	0	-0.037	-0.038	56.340	0.001	0.001	0.000	0.000	0.000	0.000
479	A	479	GLY	0	0.001	0.007	59.376	0.001	0.001	0.000	0.000	0.000	0.000
480	A	480	LYS	1	0.893	0.945	61.055	0.012	0.012	0.000	0.000	0.000	0.000
481	A	481	PRO	0	0.030	0.007	62.506	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	482	LEU	0	0.005	0.011	58.275	0.001	0.001	0.000	0.000	0.000	0.000
483	A	483	HIS	1	0.861	0.908	62.581	0.015	0.015	0.000	0.000	0.000	0.000
484	A	484	ILE	0	0.017	0.011	59.473	0.000	0.000	0.000	0.000	0.000	0.000
485	A	485	ASN	0	0.028	0.002	62.832	0.000	0.000	0.000	0.000	0.000	0.000
486	A	486	THR	0	-0.019	-0.003	61.509	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	VAL	0	-0.018	-0.008	61.974	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	488	ARG	1	0.896	0.937	65.176	0.019	0.019	0.000	0.000	0.000	0.000
489	A	489	ASP	-1	-0.776	-0.887	67.643	-0.017	-0.017	0.000	0.000	0.000	0.000
490	A	490	ASP	-1	-0.861	-0.907	69.357	-0.017	-0.017	0.000	0.000	0.000	0.000
491	A	491	LEU	0	-0.051	-0.019	67.028	0.000	0.000	0.000	0.000	0.000	0.000
492	A	492	PHE	0	-0.088	-0.030	64.059	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:1:MET)