FMO DATABASE

FMODB ID: K9363

Calculation Name: 3V8U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V8U

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K0V0

Base Structure: X-ray

Registration Date: 2023-06-21

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	531
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10522431.261263
FMO2-HF: Nuclear repulsion	10315093.245137
FMO2-HF: Total energy	-207338.016126
FMO2-MP2: Total energy	-207952.786592

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:37:GLN)

Summations of interaction energy for fragment #1(A:37:GLN)

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.
-31.126	-31.27	17.949	-7.274	-10.529	0.055

Interaction energy analysis for fragmet #1(A:37:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.028

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	39	GLY	0	0.022	-0.005	2.692	-2.837	0.067	0.478	-1.668	-1.714	-0.008
4	A	40	TYR	0	-0.048	-0.042	5.373	0.108	0.126	-0.001	-0.002	-0.015	0.000
5	A	41	GLY	0	0.023	0.001	7.555	-0.399	-0.399	0.000	0.000	0.000	0.000
6	A	42	PHE	0	-0.069	-0.019	2.554	1.972	2.881	2.636	-0.690	-2.854	0.007
7	A	43	ALA	0	0.029	0.000	7.258	-0.986	-0.986	0.000	0.000	0.000	0.000
8	A	44	MET	0	0.014	0.026	9.068	0.440	0.440	0.000	0.000	0.000	0.000
9	A	45	ARG	1	0.855	0.939	11.190	-1.018	-1.018	0.000	0.000	0.000	0.000
10	A	46	LEU	0	-0.038	-0.012	14.564	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	47	LYS	1	0.922	0.960	14.181	-0.728	-0.728	0.000	0.000	0.000	0.000
12	A	48	ARG	1	0.838	0.878	19.062	-0.407	-0.407	0.000	0.000	0.000	0.000
13	A	49	ARG	1	0.827	0.925	22.776	-0.221	-0.221	0.000	0.000	0.000	0.000
14	A	50	ASN	0	0.012	-0.004	24.473	0.005	0.005	0.000	0.000	0.000	0.000
15	A	51	TRP	0	-0.073	-0.041	27.389	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	52	TYR	0	-0.019	-0.005	29.782	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	53	PRO	0	0.022	0.012	31.533	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	54	GLN	0	-0.014	-0.021	33.294	0.000	0.000	0.000	0.000	0.000	0.000
19	A	55	ALA	0	0.027	0.010	30.134	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	56	LYS	1	0.857	0.937	30.086	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	57	GLU	-1	-0.743	-0.850	23.902	0.209	0.209	0.000	0.000	0.000	0.000
22	A	58	ASP	-1	-0.936	-0.983	25.426	0.085	0.085	0.000	0.000	0.000	0.000
23	A	59	GLU	-1	-0.928	-1.000	20.581	0.177	0.177	0.000	0.000	0.000	0.000
24	A	60	VAL	0	-0.006	0.019	18.194	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	61	LYS	1	0.914	0.960	15.962	-0.058	-0.058	0.000	0.000	0.000	0.000
26	A	62	LEU	0	-0.024	-0.011	12.194	0.038	0.038	0.000	0.000	0.000	0.000
27	A	63	ASP	-1	-0.781	-0.851	10.082	-0.412	-0.412	0.000	0.000	0.000	0.000
28	A	64	GLU	-1	-0.882	-0.946	4.078	-0.277	-0.170	-0.001	-0.014	-0.092	0.000
29	A	65	SER	0	-0.096	-0.116	6.158	0.863	0.863	0.000	0.000	0.000	0.000
30	A	66	ASP	-1	-0.881	-0.939	8.316	0.976	0.976	0.000	0.000	0.000	0.000
31	A	67	TRP	0	-0.110	-0.042	5.011	1.358	1.526	-0.001	-0.001	-0.165	0.000
32	A	68	GLU	-1	-0.907	-0.953	6.872	1.642	1.642	0.000	0.000	0.000	0.000
33	A	69	ALA	0	-0.020	-0.020	6.773	0.800	0.800	0.000	0.000	0.000	0.000
34	A	70	THR	0	-0.009	-0.013	7.654	-0.576	-0.576	0.000	0.000	0.000	0.000
35	A	71	GLY	0	-0.082	-0.031	9.815	-0.414	-0.414	0.000	0.000	0.000	0.000
36	A	72	LEU	0	-0.006	-0.012	11.539	0.150	0.150	0.000	0.000	0.000	0.000
37	A	73	PRO	0	-0.037	-0.019	13.295	-0.071	-0.071	0.000	0.000	0.000	0.000
38	A	74	ASP	-1	-0.902	-0.963	16.196	0.465	0.465	0.000	0.000	0.000	0.000
39	A	75	GLU	-1	-0.890	-0.946	19.682	0.472	0.472	0.000	0.000	0.000	0.000
40	A	76	PRO	0	-0.049	-0.019	17.511	0.056	0.056	0.000	0.000	0.000	0.000
41	A	77	LYS	1	0.922	0.951	18.433	-0.465	-0.465	0.000	0.000	0.000	0.000
42	A	78	GLU	-1	-0.922	-0.936	20.649	0.603	0.603	0.000	0.000	0.000	0.000
43	A	79	LEU	0	-0.014	-0.028	18.179	0.088	0.088	0.000	0.000	0.000	0.000
44	A	80	PRO	0	0.008	0.011	13.582	-0.056	-0.056	0.000	0.000	0.000	0.000
45	A	81	LYN	0	0.104	0.070	15.655	-0.048	-0.048	0.000	0.000	0.000	0.000
46	A	82	ARG	1	0.932	0.975	11.928	-1.301	-1.301	0.000	0.000	0.000	0.000
47	A	83	GLN	0	0.048	-0.005	11.703	-0.103	-0.103	0.000	0.000	0.000	0.000
48	A	84	LYS	1	0.978	0.993	16.082	-0.713	-0.713	0.000	0.000	0.000	0.000
49	A	85	SER	0	0.002	0.006	19.101	-0.111	-0.111	0.000	0.000	0.000	0.000
50	A	86	VAL	0	-0.085	-0.037	16.645	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	87	ILE	0	0.012	0.023	18.909	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	88	GLU	-1	-0.937	-0.967	21.718	0.462	0.462	0.000	0.000	0.000	0.000
53	A	89	LYS	1	0.864	0.951	21.849	-0.527	-0.527	0.000	0.000	0.000	0.000
54	A	90	VAL	0	0.004	-0.023	23.494	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	91	GLU	-1	-0.972	-0.955	25.798	0.284	0.284	0.000	0.000	0.000	0.000
56	A	92	THR	0	0.000	-0.082	28.805	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	93	ASP	-1	-0.924	-0.930	29.870	0.260	0.260	0.000	0.000	0.000	0.000
58	A	94	SER	0	-0.007	-0.024	32.597	0.006	0.006	0.000	0.000	0.000	0.000
59	A	95	ASP	-1	-0.864	-0.893	31.866	0.336	0.336	0.000	0.000	0.000	0.000
60	A	96	ASN	0	0.074	0.060	30.074	0.017	0.017	0.000	0.000	0.000	0.000
61	A	97	ASN	0	-0.051	-0.027	29.349	0.011	0.011	0.000	0.000	0.000	0.000
62	A	98	ILE	0	-0.026	-0.012	23.193	0.017	0.017	0.000	0.000	0.000	0.000
63	A	99	TYR	0	-0.067	-0.040	25.391	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	100	SER	0	0.025	-0.005	21.765	0.051	0.051	0.000	0.000	0.000	0.000
65	A	101	SER	0	-0.005	-0.007	20.476	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	102	PRO	0	0.002	-0.005	22.777	0.000	0.000	0.000	0.000	0.000	0.000
67	A	103	TYR	0	-0.058	-0.050	18.932	-0.062	-0.062	0.000	0.000	0.000	0.000
68	A	104	LEU	0	-0.048	-0.009	19.024	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	105	LYS	1	0.906	0.949	23.052	-0.491	-0.491	0.000	0.000	0.000	0.000
70	A	106	PRO	0	0.049	0.048	24.104	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	121	GLN	0	-0.001	-0.019	32.781	0.003	0.003	0.000	0.000	0.000	0.000
72	A	122	PRO	0	-0.003	0.005	28.442	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	123	LYS	1	0.937	0.982	28.342	-0.332	-0.332	0.000	0.000	0.000	0.000
74	A	124	ASN	0	-0.004	-0.012	21.465	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	125	GLN	0	-0.014	-0.019	24.190	0.013	0.013	0.000	0.000	0.000	0.000
76	A	126	ALA	0	0.049	0.030	23.746	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	127	LYS	1	0.876	0.946	25.706	-0.320	-0.320	0.000	0.000	0.000	0.000
78	A	128	ASP	-1	-0.854	-0.939	28.887	0.300	0.300	0.000	0.000	0.000	0.000
79	A	129	TYR	0	-0.065	-0.030	23.531	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	130	GLU	-1	-0.854	-0.934	23.461	0.439	0.439	0.000	0.000	0.000	0.000
81	A	131	ASN	0	-0.082	-0.035	25.264	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	132	PHE	0	-0.005	0.010	18.560	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	133	LYS	1	0.890	0.926	21.047	-0.462	-0.462	0.000	0.000	0.000	0.000
84	A	134	TYR	0	-0.027	-0.012	17.058	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	135	VAL	0	-0.002	0.011	13.343	0.124	0.124	0.000	0.000	0.000	0.000
86	A	136	TYR	0	-0.037	-0.025	15.386	-0.187	-0.187	0.000	0.000	0.000	0.000
87	A	137	SER	0	0.048	0.017	14.019	0.200	0.200	0.000	0.000	0.000	0.000
88	A	138	GLY	0	-0.007	0.007	15.099	-0.215	-0.215	0.000	0.000	0.000	0.000
89	A	139	TRP	0	0.027	0.040	15.755	0.161	0.161	0.000	0.000	0.000	0.000
90	A	140	PHE	0	-0.027	-0.032	16.025	-0.087	-0.087	0.000	0.000	0.000	0.000
91	A	141	TYR	0	-0.015	-0.004	19.708	0.048	0.048	0.000	0.000	0.000	0.000
92	A	142	LYS	1	0.932	1.001	22.357	-0.475	-0.475	0.000	0.000	0.000	0.000
93	A	143	HIS	1	0.841	0.903	25.132	-0.386	-0.386	0.000	0.000	0.000	0.000
94	A	144	ALA	0	0.051	0.044	25.285	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	145	LYS	1	0.960	0.996	27.375	-0.242	-0.242	0.000	0.000	0.000	0.000
96	A	146	ARG	1	0.911	0.953	29.254	-0.195	-0.195	0.000	0.000	0.000	0.000
97	A	147	GLU	-1	-0.882	-0.937	27.804	0.238	0.238	0.000	0.000	0.000	0.000
98	A	148	PHE	0	-0.013	-0.036	31.220	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	149	ASN	0	0.010	0.003	32.600	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	150	LEU	0	0.060	0.030	34.847	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	151	LYS	1	0.950	0.974	37.178	-0.104	-0.104	0.000	0.000	0.000	0.000
102	A	152	VAL	0	-0.015	0.009	31.171	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	153	GLU	-1	-0.850	-0.876	33.739	0.069	0.069	0.000	0.000	0.000	0.000
104	A	154	PRO	0	-0.026	-0.028	29.422	0.000	0.000	0.000	0.000	0.000	0.000
105	A	155	LYS	1	0.853	0.889	31.326	-0.063	-0.063	0.000	0.000	0.000	0.000
106	A	156	SER	0	-0.022	-0.018	29.021	0.004	0.004	0.000	0.000	0.000	0.000
107	A	157	ALA	0	-0.009	-0.021	30.093	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	158	LYS	1	0.930	0.980	24.337	-0.272	-0.272	0.000	0.000	0.000	0.000
109	A	159	ASN	0	-0.009	-0.019	28.087	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	160	GLY	0	0.063	0.031	26.746	0.006	0.006	0.000	0.000	0.000	0.000
111	A	161	ASP	-1	-0.828	-0.886	23.851	0.453	0.453	0.000	0.000	0.000	0.000
112	A	162	ASP	-1	-0.812	-0.922	20.021	0.664	0.664	0.000	0.000	0.000	0.000
113	A	163	GLY	0	0.018	-0.017	19.248	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	164	TYR	0	-0.030	-0.010	13.221	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	165	ILE	0	0.012	0.018	12.076	-0.143	-0.143	0.000	0.000	0.000	0.000
116	A	166	PHE	0	0.024	-0.007	11.159	0.292	0.292	0.000	0.000	0.000	0.000
117	A	167	TYR	0	0.004	0.003	6.975	0.028	0.028	0.000	0.000	0.000	0.000
118	A	168	HIS	0	-0.024	-0.017	10.291	0.662	0.662	0.000	0.000	0.000	0.000
119	A	169	GLY	0	0.018	0.007	12.075	-0.205	-0.205	0.000	0.000	0.000	0.000
120	A	170	LYS	1	0.954	0.977	13.189	-0.606	-0.606	0.000	0.000	0.000	0.000
121	A	171	GLU	-1	-0.946	-0.979	15.342	0.515	0.515	0.000	0.000	0.000	0.000
122	A	172	PRO	0	-0.001	0.011	10.676	0.030	0.030	0.000	0.000	0.000	0.000
123	A	173	SER	0	-0.079	-0.084	12.786	-0.126	-0.126	0.000	0.000	0.000	0.000
124	A	174	ARG	1	0.862	0.934	13.928	-0.205	-0.205	0.000	0.000	0.000	0.000
125	A	175	GLN	0	-0.001	-0.014	16.470	-0.091	-0.091	0.000	0.000	0.000	0.000
126	A	176	LEU	0	-0.005	0.015	14.481	0.066	0.066	0.000	0.000	0.000	0.000
127	A	177	PRO	0	0.015	0.003	18.855	-0.059	-0.059	0.000	0.000	0.000	0.000
128	A	178	ALA	0	-0.021	-0.012	20.837	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	179	SER	0	-0.076	-0.042	22.636	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	180	GLY	0	0.017	0.010	24.301	0.015	0.015	0.000	0.000	0.000	0.000
131	A	181	LYS	1	0.898	0.950	23.338	-0.139	-0.139	0.000	0.000	0.000	0.000
132	A	182	ILE	0	0.013	0.015	21.592	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	183	THR	0	0.010	0.015	21.786	0.026	0.026	0.000	0.000	0.000	0.000
134	A	184	TYR	0	-0.071	-0.103	17.263	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	185	LYS	1	0.878	0.940	20.724	-0.373	-0.373	0.000	0.000	0.000	0.000
136	A	186	GLY	0	0.022	-0.007	19.625	0.013	0.013	0.000	0.000	0.000	0.000
137	A	187	VAL	0	-0.009	0.014	18.618	-0.082	-0.082	0.000	0.000	0.000	0.000
138	A	188	TRP	0	-0.067	-0.036	16.379	0.129	0.129	0.000	0.000	0.000	0.000
139	A	189	HIS	0	-0.018	-0.001	15.681	-0.151	-0.151	0.000	0.000	0.000	0.000
140	A	190	PHE	0	0.062	0.017	15.266	0.144	0.144	0.000	0.000	0.000	0.000
141	A	191	ALA	0	0.016	-0.011	15.185	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	192	THR	0	-0.072	-0.041	15.716	0.030	0.030	0.000	0.000	0.000	0.000
143	A	193	ASP	-1	-0.829	-0.905	17.000	0.345	0.345	0.000	0.000	0.000	0.000
144	A	194	THR	0	-0.050	0.005	18.233	0.010	0.010	0.000	0.000	0.000	0.000
145	A	195	LYS	1	0.959	0.972	21.767	-0.166	-0.166	0.000	0.000	0.000	0.000
146	A	196	LYS	1	0.866	0.919	24.403	-0.139	-0.139	0.000	0.000	0.000	0.000
147	A	197	GLY	0	-0.013	0.035	26.493	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	198	GLN	0	0.038	-0.009	26.862	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	199	LYS	1	0.883	0.958	22.316	-0.314	-0.314	0.000	0.000	0.000	0.000
150	A	200	PHE	0	0.076	0.038	27.209	0.021	0.021	0.000	0.000	0.000	0.000
151	A	201	ARG	1	0.885	0.960	27.424	-0.236	-0.236	0.000	0.000	0.000	0.000
152	A	202	GLU	-1	-0.921	-1.020	24.774	0.396	0.396	0.000	0.000	0.000	0.000
153	A	203	ILE	0	0.041	0.031	23.944	0.023	0.023	0.000	0.000	0.000	0.000
154	A	204	ILE	0	-0.015	0.006	27.799	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	205	GLN	0	-0.011	-0.007	30.983	0.007	0.007	0.000	0.000	0.000	0.000
156	A	206	PRO	0	0.069	0.028	30.113	0.008	0.008	0.000	0.000	0.000	0.000
157	A	207	SER	0	-0.027	0.022	31.246	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	208	LYS	1	0.883	0.931	29.373	-0.298	-0.298	0.000	0.000	0.000	0.000
159	A	209	SER	0	0.009	0.001	29.218	0.002	0.002	0.000	0.000	0.000	0.000
160	A	210	GLN	0	0.067	0.046	25.563	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	211	GLY	0	0.010	0.015	23.252	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	212	ASP	-1	-0.927	-0.958	24.248	0.184	0.184	0.000	0.000	0.000	0.000
163	A	213	ARG	1	0.919	0.949	25.696	-0.226	-0.226	0.000	0.000	0.000	0.000
164	A	214	TYR	0	-0.029	-0.034	23.102	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	215	SER	0	0.025	0.024	18.559	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	216	GLY	0	0.012	0.027	21.015	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	217	PHE	0	0.018	-0.017	19.037	0.055	0.055	0.000	0.000	0.000	0.000
168	A	218	SER	0	-0.047	-0.037	19.120	-0.068	-0.068	0.000	0.000	0.000	0.000
169	A	219	GLY	0	-0.030	0.003	21.117	-0.025	-0.025	0.000	0.000	0.000	0.000
170	A	220	ASP	-1	-0.809	-0.886	23.259	0.405	0.405	0.000	0.000	0.000	0.000
171	A	221	ASP	-1	-0.921	-0.955	25.400	0.366	0.366	0.000	0.000	0.000	0.000
172	A	222	GLY	0	-0.007	-0.004	28.834	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	223	GLU	-1	-0.896	-0.972	25.383	0.457	0.457	0.000	0.000	0.000	0.000
174	A	224	GLU	-1	-0.918	-0.955	28.570	0.299	0.299	0.000	0.000	0.000	0.000
175	A	225	TYR	0	0.026	0.035	29.798	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	226	SER	0	-0.011	0.017	27.269	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	227	ASN	0	-0.002	-0.023	29.382	0.008	0.008	0.000	0.000	0.000	0.000
178	A	228	LYS	1	0.924	0.962	27.057	-0.453	-0.453	0.000	0.000	0.000	0.000
179	A	229	ASN	0	0.029	-0.001	30.045	0.011	0.011	0.000	0.000	0.000	0.000
180	A	230	LYS	1	0.882	0.964	33.416	-0.256	-0.256	0.000	0.000	0.000	0.000
181	A	231	SER	0	0.071	0.021	34.526	0.015	0.015	0.000	0.000	0.000	0.000
182	A	232	THR	0	-0.039	-0.013	36.838	0.003	0.003	0.000	0.000	0.000	0.000
183	A	233	LEU	0	0.000	-0.001	31.871	0.010	0.010	0.000	0.000	0.000	0.000
184	A	234	THR	0	-0.001	-0.022	32.373	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	235	ASP	-1	-0.906	-0.933	35.268	0.180	0.180	0.000	0.000	0.000	0.000
186	A	236	GLY	0	-0.004	-0.005	34.363	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	237	GLN	0	-0.134	-0.070	31.987	0.021	0.021	0.000	0.000	0.000	0.000
188	A	238	GLU	-1	-0.775	-0.883	26.256	0.383	0.383	0.000	0.000	0.000	0.000
189	A	239	GLY	0	-0.003	-0.013	28.262	0.016	0.016	0.000	0.000	0.000	0.000
190	A	240	TYR	0	-0.083	-0.027	27.915	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	241	GLY	0	0.089	0.048	25.474	0.038	0.038	0.000	0.000	0.000	0.000
192	A	242	PHE	0	0.007	-0.001	21.270	-0.048	-0.048	0.000	0.000	0.000	0.000
193	A	243	THR	0	-0.023	-0.002	21.785	0.042	0.042	0.000	0.000	0.000	0.000
194	A	244	SER	0	-0.014	-0.021	18.560	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	245	ASN	0	-0.098	-0.058	20.942	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	246	LEU	0	-0.015	-0.008	15.762	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	247	GLU	-1	-0.845	-0.931	19.794	0.287	0.287	0.000	0.000	0.000	0.000
198	A	248	VAL	0	-0.019	-0.013	16.623	0.021	0.021	0.000	0.000	0.000	0.000
199	A	249	ASP	-1	-0.850	-0.941	19.299	0.117	0.117	0.000	0.000	0.000	0.000
200	A	250	PHE	0	0.041	-0.004	16.481	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	251	HIS	0	-0.043	-0.014	19.796	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	252	ASN	0	-0.014	0.002	20.503	-0.052	-0.052	0.000	0.000	0.000	0.000
203	A	253	LYS	1	0.938	0.980	15.245	-0.207	-0.207	0.000	0.000	0.000	0.000
204	A	254	LYS	1	0.910	0.972	15.411	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	255	LEU	0	-0.007	0.011	13.083	0.039	0.039	0.000	0.000	0.000	0.000
206	A	256	THR	0	0.016	0.015	16.620	-0.037	-0.037	0.000	0.000	0.000	0.000
207	A	257	GLY	0	0.063	0.023	18.727	0.040	0.040	0.000	0.000	0.000	0.000
208	A	258	LYS	1	0.941	0.989	19.941	-0.330	-0.330	0.000	0.000	0.000	0.000
209	A	259	LEU	0	0.016	0.005	15.982	0.043	0.043	0.000	0.000	0.000	0.000
210	A	260	ILE	0	-0.011	-0.006	20.607	-0.049	-0.049	0.000	0.000	0.000	0.000
211	A	261	ARG	1	0.910	0.950	23.358	-0.303	-0.303	0.000	0.000	0.000	0.000
212	A	262	ASN	0	-0.009	-0.002	25.808	-0.059	-0.059	0.000	0.000	0.000	0.000
213	A	263	ASN	0	0.008	-0.009	28.913	0.026	0.026	0.000	0.000	0.000	0.000
214	A	264	ALA	0	-0.010	0.003	31.475	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	265	ASN	0	-0.045	-0.050	33.821	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	266	THR	0	-0.030	-0.016	35.685	0.009	0.009	0.000	0.000	0.000	0.000
217	A	267	ASP	-1	-0.852	-0.901	37.752	0.171	0.171	0.000	0.000	0.000	0.000
218	A	268	ASN	0	-0.024	-0.027	35.203	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	269	ASN	0	0.029	0.023	36.108	0.000	0.000	0.000	0.000	0.000	0.000
220	A	270	GLN	0	-0.023	-0.028	32.403	0.011	0.011	0.000	0.000	0.000	0.000
221	A	271	ALA	0	0.052	0.018	32.501	0.003	0.003	0.000	0.000	0.000	0.000
222	A	272	THR	0	0.033	0.049	33.266	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	273	THR	0	-0.008	-0.011	28.481	0.027	0.027	0.000	0.000	0.000	0.000
224	A	274	THR	0	-0.037	-0.017	27.105	-0.033	-0.033	0.000	0.000	0.000	0.000
225	A	275	GLN	0	-0.031	-0.013	23.523	0.029	0.029	0.000	0.000	0.000	0.000
226	A	276	TYR	0	-0.014	0.001	21.374	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	277	TYR	0	0.017	0.011	16.646	0.023	0.023	0.000	0.000	0.000	0.000
228	A	278	SER	0	0.004	0.002	19.713	0.016	0.016	0.000	0.000	0.000	0.000
229	A	279	LEU	0	-0.051	-0.020	14.483	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	280	GLU	-1	-0.906	-0.942	15.887	0.101	0.101	0.000	0.000	0.000	0.000
231	A	281	ALA	0	-0.018	-0.029	11.687	0.002	0.002	0.000	0.000	0.000	0.000
232	A	282	GLN	0	-0.008	0.005	10.796	0.012	0.012	0.000	0.000	0.000	0.000
233	A	283	VAL	0	-0.017	-0.026	10.956	0.090	0.090	0.000	0.000	0.000	0.000
234	A	284	THR	0	-0.044	-0.033	8.328	-0.215	-0.215	0.000	0.000	0.000	0.000
235	A	285	GLY	0	0.065	0.036	8.885	0.105	0.105	0.000	0.000	0.000	0.000
236	A	286	ASN	0	-0.058	-0.057	9.574	0.131	0.131	0.000	0.000	0.000	0.000
237	A	287	ARG	1	0.987	1.003	3.120	-4.712	-4.267	0.013	-0.130	-0.328	0.001
238	A	288	PHE	0	-0.011	0.000	8.054	-0.409	-0.409	0.000	0.000	0.000	0.000
239	A	289	ASN	0	-0.005	-0.014	5.149	0.685	0.810	-0.001	-0.002	-0.121	0.000
240	A	290	GLY	0	-0.003	-0.006	8.217	-0.156	-0.156	0.000	0.000	0.000	0.000
241	A	291	LYS	1	0.993	1.001	10.740	0.016	0.016	0.000	0.000	0.000	0.000
242	A	292	ALA	0	-0.024	-0.002	13.278	0.092	0.092	0.000	0.000	0.000	0.000
243	A	293	THR	0	-0.067	-0.041	14.845	-0.088	-0.088	0.000	0.000	0.000	0.000
244	A	294	ALA	0	0.014	-0.016	18.273	0.054	0.054	0.000	0.000	0.000	0.000
245	A	295	THR	0	-0.019	-0.009	20.054	-0.027	-0.027	0.000	0.000	0.000	0.000
246	A	296	ASP	-1	-0.852	-0.919	23.502	0.163	0.163	0.000	0.000	0.000	0.000
247	A	297	LYS	1	0.935	0.968	20.579	-0.023	-0.023	0.000	0.000	0.000	0.000
248	A	298	PRO	0	0.016	0.008	24.340	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	299	GLN	0	0.030	0.013	27.615	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	300	GLN	0	0.007	0.004	29.457	-0.024	-0.024	0.000	0.000	0.000	0.000
251	A	301	ASN	0	-0.078	-0.032	27.215	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	302	SER	0	-0.010	0.000	29.833	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	303	GLU	-1	-0.941	-0.980	30.635	0.090	0.090	0.000	0.000	0.000	0.000
254	A	304	THR	0	-0.058	-0.024	26.901	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	305	LYS	1	0.909	0.965	26.343	-0.147	-0.147	0.000	0.000	0.000	0.000
256	A	306	GLU	-1	-0.917	-0.965	27.948	0.189	0.189	0.000	0.000	0.000	0.000
257	A	307	HIS	0	0.030	0.004	23.516	0.029	0.029	0.000	0.000	0.000	0.000
258	A	308	PRO	0	-0.033	-0.022	19.929	-0.034	-0.034	0.000	0.000	0.000	0.000
259	A	309	PHE	0	-0.007	0.003	18.750	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	310	VAL	0	-0.018	-0.008	20.370	-0.025	-0.025	0.000	0.000	0.000	0.000
261	A	311	SER	0	-0.031	-0.018	16.563	-0.070	-0.070	0.000	0.000	0.000	0.000
262	A	312	ASP	-1	-0.818	-0.905	16.557	0.155	0.155	0.000	0.000	0.000	0.000
263	A	313	SER	0	-0.009	-0.009	10.457	0.025	0.025	0.000	0.000	0.000	0.000
264	A	314	SER	0	-0.092	-0.034	11.428	0.035	0.035	0.000	0.000	0.000	0.000
265	A	315	SER	0	0.060	0.031	5.925	-0.057	-0.057	0.000	0.000	0.000	0.000
266	A	316	LEU	0	-0.010	0.012	7.075	0.632	0.632	0.000	0.000	0.000	0.000
267	A	317	SER	0	-0.042	-0.034	4.196	-0.629	-0.466	-0.001	-0.008	-0.155	0.000
268	A	318	GLY	0	0.030	-0.005	6.342	0.350	0.350	0.000	0.000	0.000	0.000
269	A	319	GLY	0	-0.070	-0.027	6.953	0.182	0.182	0.000	0.000	0.000	0.000
270	A	320	PHE	0	-0.002	0.021	9.121	-0.059	-0.059	0.000	0.000	0.000	0.000
271	A	321	PHE	0	-0.037	-0.023	9.130	0.103	0.103	0.000	0.000	0.000	0.000
272	A	322	GLY	0	0.089	0.067	14.476	-0.032	-0.032	0.000	0.000	0.000	0.000
273	A	323	PRO	0	-0.026	0.026	17.756	-0.014	-0.014	0.000	0.000	0.000	0.000
274	A	324	GLN	0	-0.039	-0.029	20.037	-0.041	-0.041	0.000	0.000	0.000	0.000
275	A	325	GLY	0	0.100	0.043	16.211	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	326	GLU	-1	-0.846	-0.870	16.916	0.535	0.535	0.000	0.000	0.000	0.000
277	A	327	GLU	-1	-0.735	-0.877	16.935	0.753	0.753	0.000	0.000	0.000	0.000
278	A	328	LEU	0	-0.016	-0.002	12.619	0.044	0.044	0.000	0.000	0.000	0.000
279	A	329	GLY	0	-0.006	-0.009	11.348	-0.073	-0.073	0.000	0.000	0.000	0.000
280	A	330	PHE	0	-0.052	-0.034	8.816	0.152	0.152	0.000	0.000	0.000	0.000
281	A	331	ARG	1	0.867	0.926	1.854	-27.635	-32.706	14.828	-4.757	-5.000	0.055
282	A	332	PHE	0	-0.005	0.006	7.950	0.004	0.004	0.000	0.000	0.000	0.000
283	A	333	LEU	0	0.058	0.025	8.082	0.243	0.243	0.000	0.000	0.000	0.000
284	A	334	SER	0	-0.077	-0.065	9.638	-0.260	-0.260	0.000	0.000	0.000	0.000
285	A	335	ASP	-1	-0.736	-0.883	12.452	-0.423	-0.423	0.000	0.000	0.000	0.000
286	A	336	ASP	-1	-0.844	-0.878	13.486	0.148	0.148	0.000	0.000	0.000	0.000
287	A	337	GLN	0	-0.024	-0.021	11.508	0.023	0.023	0.000	0.000	0.000	0.000
288	A	338	LYS	1	0.813	0.918	13.874	-0.106	-0.106	0.000	0.000	0.000	0.000
289	A	339	VAL	0	0.020	0.005	15.144	0.068	0.068	0.000	0.000	0.000	0.000
290	A	340	ALA	0	0.011	0.026	11.188	0.000	0.000	0.000	0.000	0.000	0.000
291	A	341	VAL	0	-0.021	-0.017	11.445	-0.110	-0.110	0.000	0.000	0.000	0.000
292	A	342	VAL	0	-0.020	-0.005	9.860	0.443	0.443	0.000	0.000	0.000	0.000
293	A	343	GLY	0	0.046	0.001	12.039	-0.335	-0.335	0.000	0.000	0.000	0.000
294	A	344	SER	0	-0.041	-0.001	13.331	0.239	0.239	0.000	0.000	0.000	0.000
295	A	345	ALA	0	0.008	0.006	15.638	-0.125	-0.125	0.000	0.000	0.000	0.000
296	A	346	LYS	1	0.872	0.944	17.760	-0.481	-0.481	0.000	0.000	0.000	0.000
297	A	347	THR	0	0.014	-0.012	20.469	-0.030	-0.030	0.000	0.000	0.000	0.000
298	A	348	LYS	1	0.930	0.978	23.514	-0.281	-0.281	0.000	0.000	0.000	0.000
299	A	349	ASP	-1	-0.809	-0.880	26.574	0.359	0.359	0.000	0.000	0.000	0.000
300	A	350	LYS	1	0.904	0.950	29.193	-0.293	-0.293	0.000	0.000	0.000	0.000
301	A	380	LYS	1	0.858	0.920	25.386	-0.070	-0.070	0.000	0.000	0.000	0.000
302	A	381	LEU	0	0.018	-0.001	22.384	0.003	0.003	0.000	0.000	0.000	0.000
303	A	382	THR	0	-0.004	0.024	19.629	-0.029	-0.029	0.000	0.000	0.000	0.000
304	A	383	THR	0	0.001	-0.008	19.111	0.035	0.035	0.000	0.000	0.000	0.000
305	A	384	VAL	0	0.012	-0.006	13.608	-0.040	-0.040	0.000	0.000	0.000	0.000
306	A	385	LEU	0	-0.053	-0.016	11.626	-0.058	-0.058	0.000	0.000	0.000	0.000
307	A	386	ASP	-1	-0.797	-0.853	15.145	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	387	ALA	0	-0.004	-0.011	14.773	-0.064	-0.064	0.000	0.000	0.000	0.000
309	A	388	VAL	0	-0.039	0.001	16.861	0.062	0.062	0.000	0.000	0.000	0.000
310	A	389	GLU	-1	-0.788	-0.913	20.210	-0.035	-0.035	0.000	0.000	0.000	0.000
311	A	390	LEU	0	-0.046	-0.031	22.103	0.029	0.029	0.000	0.000	0.000	0.000
312	A	391	LYS	1	0.919	0.964	25.274	-0.044	-0.044	0.000	0.000	0.000	0.000
313	A	392	LEU	0	0.002	0.016	27.866	0.000	0.000	0.000	0.000	0.000	0.000
314	A	393	GLY	0	0.015	-0.012	30.505	0.003	0.003	0.000	0.000	0.000	0.000
315	A	394	ASP	-1	-0.928	-0.967	30.345	0.044	0.044	0.000	0.000	0.000	0.000
316	A	395	LYS	1	0.949	0.982	31.581	-0.048	-0.048	0.000	0.000	0.000	0.000
317	A	396	LYS	1	0.879	0.932	29.308	-0.075	-0.075	0.000	0.000	0.000	0.000
318	A	397	VAL	0	-0.018	0.011	25.139	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	398	GLN	0	0.018	-0.002	23.214	0.004	0.004	0.000	0.000	0.000	0.000
320	A	399	LYS	1	0.931	0.960	19.791	-0.167	-0.167	0.000	0.000	0.000	0.000
321	A	400	LEU	0	0.057	0.044	16.156	0.034	0.034	0.000	0.000	0.000	0.000
322	A	401	ASP	-1	-0.800	-0.877	13.370	0.478	0.478	0.000	0.000	0.000	0.000
323	A	402	ASN	0	0.009	-0.028	10.110	-0.060	-0.060	0.000	0.000	0.000	0.000
324	A	403	PHE	0	-0.008	-0.015	6.264	0.272	0.272	0.000	0.000	0.000	0.000
325	A	404	SER	0	0.019	0.014	6.403	0.143	0.143	0.000	0.000	0.000	0.000
326	A	405	ASN	0	0.044	0.027	4.688	0.192	0.280	-0.001	-0.002	-0.085	0.000
327	A	406	ALA	0	0.028	0.031	7.502	0.093	0.093	0.000	0.000	0.000	0.000
328	A	407	ALA	0	-0.041	-0.021	9.004	0.111	0.111	0.000	0.000	0.000	0.000
329	A	408	GLN	0	-0.013	-0.016	5.612	-0.059	-0.059	0.000	0.000	0.000	0.000
330	A	409	LEU	0	-0.030	-0.006	9.519	0.168	0.168	0.000	0.000	0.000	0.000
331	A	410	VAL	0	-0.027	-0.009	10.271	-0.018	-0.018	0.000	0.000	0.000	0.000
332	A	411	VAL	0	0.017	0.008	13.050	0.085	0.085	0.000	0.000	0.000	0.000
333	A	412	ASP	-1	-0.794	-0.907	15.881	0.133	0.133	0.000	0.000	0.000	0.000
334	A	413	GLY	0	-0.022	-0.008	13.217	0.027	0.027	0.000	0.000	0.000	0.000
335	A	414	ILE	0	-0.048	-0.001	12.218	0.130	0.130	0.000	0.000	0.000	0.000
336	A	415	MET	0	-0.049	-0.030	7.453	-0.140	-0.140	0.000	0.000	0.000	0.000
337	A	416	ILE	0	-0.004	-0.003	10.566	-0.044	-0.044	0.000	0.000	0.000	0.000
338	A	417	PRO	0	0.020	0.031	9.701	-0.098	-0.098	0.000	0.000	0.000	0.000
339	A	418	LEU	0	-0.003	-0.011	11.159	0.207	0.207	0.000	0.000	0.000	0.000
340	A	419	LEU	0	-0.010	-0.033	10.962	0.082	0.082	0.000	0.000	0.000	0.000
341	A	420	PRO	0	-0.004	0.016	12.809	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	439	ALA	0	0.021	-0.001	22.825	0.009	0.009	0.000	0.000	0.000	0.000
343	A	440	PHE	0	-0.030	-0.017	22.464	-0.047	-0.047	0.000	0.000	0.000	0.000
344	A	441	THR	0	0.080	0.031	22.063	-0.020	-0.020	0.000	0.000	0.000	0.000
345	A	442	ARG	1	0.887	0.975	15.612	0.729	0.729	0.000	0.000	0.000	0.000
346	A	443	LYS	1	0.971	0.987	21.600	0.222	0.222	0.000	0.000	0.000	0.000
347	A	444	PHE	0	-0.097	-0.044	16.023	-0.019	-0.019	0.000	0.000	0.000	0.000
348	A	445	ASP	-1	-0.762	-0.886	21.414	-0.163	-0.163	0.000	0.000	0.000	0.000
349	A	446	HIS	0	-0.030	-0.012	13.615	-0.033	-0.033	0.000	0.000	0.000	0.000
350	A	447	THR	0	-0.003	-0.017	18.871	0.061	0.061	0.000	0.000	0.000	0.000
351	A	448	PRO	0	-0.025	0.003	15.570	0.016	0.016	0.000	0.000	0.000	0.000
352	A	479	LYS	1	0.937	0.970	20.793	-0.057	-0.057	0.000	0.000	0.000	0.000
353	A	480	THR	0	0.012	-0.005	21.747	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	481	TYR	0	-0.035	-0.017	18.503	0.029	0.029	0.000	0.000	0.000	0.000
355	A	482	GLU	-1	-0.899	-0.957	21.404	-0.268	-0.268	0.000	0.000	0.000	0.000
356	A	483	VAL	0	0.002	0.016	17.943	0.018	0.018	0.000	0.000	0.000	0.000
357	A	484	GLU	-1	-0.849	-0.919	21.208	-0.280	-0.280	0.000	0.000	0.000	0.000
358	A	485	VAL	0	-0.054	-0.028	16.375	0.005	0.005	0.000	0.000	0.000	0.000
359	A	486	CYS	0	0.010	0.001	18.981	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	488	SER	0	0.024	0.006	18.394	-0.049	-0.049	0.000	0.000	0.000	0.000
361	A	489	ASN	0	-0.034	-0.021	18.986	-0.044	-0.044	0.000	0.000	0.000	0.000
362	A	490	LEU	0	-0.007	0.001	17.779	0.031	0.031	0.000	0.000	0.000	0.000
363	A	491	ASN	0	-0.053	-0.039	13.788	-0.116	-0.116	0.000	0.000	0.000	0.000
364	A	492	TYR	0	-0.018	0.008	12.330	-0.144	-0.144	0.000	0.000	0.000	0.000
365	A	493	LEU	0	-0.015	-0.002	13.886	0.074	0.074	0.000	0.000	0.000	0.000
366	A	494	LYS	1	0.838	0.927	13.729	0.696	0.696	0.000	0.000	0.000	0.000
367	A	495	TYR	0	0.011	0.005	16.473	0.058	0.058	0.000	0.000	0.000	0.000
368	A	496	GLY	0	0.013	0.010	19.426	-0.033	-0.033	0.000	0.000	0.000	0.000
369	A	497	MET	0	-0.006	0.013	21.969	0.037	0.037	0.000	0.000	0.000	0.000
370	A	498	LEU	0	0.008	-0.002	19.849	-0.037	-0.037	0.000	0.000	0.000	0.000
371	A	499	THR	0	-0.030	-0.019	22.598	0.038	0.038	0.000	0.000	0.000	0.000
372	A	500	ARG	1	0.877	0.964	20.795	-0.049	-0.049	0.000	0.000	0.000	0.000
373	A	501	LYS	1	0.900	0.962	24.532	0.140	0.140	0.000	0.000	0.000	0.000
374	A	502	ASN	0	0.023	0.011	25.888	0.019	0.019	0.000	0.000	0.000	0.000
375	A	523	VAL	0	-0.044	-0.042	29.409	0.003	0.003	0.000	0.000	0.000	0.000
376	A	524	GLU	-1	-0.920	-0.939	26.298	0.040	0.040	0.000	0.000	0.000	0.000
377	A	525	GLN	0	-0.005	-0.022	27.265	-0.031	-0.031	0.000	0.000	0.000	0.000
378	A	526	SER	0	-0.034	-0.012	23.799	0.008	0.008	0.000	0.000	0.000	0.000
379	A	527	MET	0	0.000	0.013	23.787	-0.029	-0.029	0.000	0.000	0.000	0.000
380	A	528	PHE	0	0.008	0.020	16.914	0.024	0.024	0.000	0.000	0.000	0.000
381	A	529	LEU	0	-0.010	-0.003	18.711	-0.031	-0.031	0.000	0.000	0.000	0.000
382	A	530	GLN	0	0.025	-0.022	12.530	0.144	0.144	0.000	0.000	0.000	0.000
383	A	531	GLY	0	0.022	0.010	14.327	-0.076	-0.076	0.000	0.000	0.000	0.000
384	A	532	GLU	-1	-0.844	-0.917	9.712	-0.785	-0.785	0.000	0.000	0.000	0.000
385	A	533	ARG	1	0.803	0.871	13.361	0.007	0.007	0.000	0.000	0.000	0.000
386	A	534	THR	0	-0.037	0.002	15.806	0.000	0.000	0.000	0.000	0.000	0.000
387	A	535	ASP	-1	-0.826	-0.915	17.091	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	536	GLU	-1	-0.861	-0.938	19.030	0.035	0.035	0.000	0.000	0.000	0.000
389	A	537	LYS	1	0.872	0.927	22.020	-0.028	-0.028	0.000	0.000	0.000	0.000
390	A	538	GLU	-1	-0.899	-0.947	19.989	-0.173	-0.173	0.000	0.000	0.000	0.000
391	A	539	ILE	0	-0.069	-0.024	22.630	-0.026	-0.026	0.000	0.000	0.000	0.000
392	A	540	PRO	0	0.007	0.002	24.311	0.014	0.014	0.000	0.000	0.000	0.000
393	A	541	SER	0	-0.007	-0.021	27.399	0.012	0.012	0.000	0.000	0.000	0.000
394	A	542	GLU	-1	-0.970	-0.971	29.434	-0.158	-0.158	0.000	0.000	0.000	0.000
395	A	543	GLN	0	0.032	0.004	32.093	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	544	ASN	0	-0.035	-0.016	34.203	0.000	0.000	0.000	0.000	0.000	0.000
397	A	545	ILE	0	0.026	0.026	28.056	-0.010	-0.010	0.000	0.000	0.000	0.000
398	A	546	VAL	0	0.014	0.011	31.008	0.004	0.004	0.000	0.000	0.000	0.000
399	A	547	TYR	0	-0.057	-0.047	23.962	-0.011	-0.011	0.000	0.000	0.000	0.000
400	A	548	ARG	1	0.948	0.974	27.743	0.195	0.195	0.000	0.000	0.000	0.000
401	A	549	GLY	0	0.011	0.005	26.236	-0.027	-0.027	0.000	0.000	0.000	0.000
402	A	550	SER	0	-0.029	0.014	26.171	0.019	0.019	0.000	0.000	0.000	0.000
403	A	551	TRP	0	-0.024	-0.015	26.552	0.002	0.002	0.000	0.000	0.000	0.000
404	A	552	TYR	0	-0.007	-0.002	23.269	-0.013	-0.013	0.000	0.000	0.000	0.000
405	A	553	GLY	0	0.018	-0.004	27.921	0.010	0.010	0.000	0.000	0.000	0.000
406	A	554	TYR	0	0.011	-0.001	30.978	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	555	ILE	0	-0.016	-0.015	33.164	0.006	0.006	0.000	0.000	0.000	0.000
408	A	556	ALA	0	0.049	0.033	36.577	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	557	ASN	0	-0.036	-0.027	39.362	0.006	0.006	0.000	0.000	0.000	0.000
410	A	558	ASP	-1	-0.822	-0.925	41.214	-0.013	-0.013	0.000	0.000	0.000	0.000
411	A	559	LYS	1	0.864	0.932	43.485	0.017	0.017	0.000	0.000	0.000	0.000
412	A	560	SER	0	-0.055	-0.012	45.374	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	561	THR	0	0.092	0.047	43.222	0.000	0.000	0.000	0.000	0.000	0.000
414	A	562	SER	0	-0.039	-0.035	37.964	0.003	0.003	0.000	0.000	0.000	0.000
415	A	563	TRP	0	0.002	0.008	34.098	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	564	SER	0	-0.013	-0.024	32.733	0.004	0.004	0.000	0.000	0.000	0.000
417	A	565	GLY	0	-0.002	0.028	32.742	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	566	ASN	0	0.014	-0.009	28.575	0.011	0.011	0.000	0.000	0.000	0.000
419	A	567	ALA	0	0.010	0.011	25.510	0.006	0.006	0.000	0.000	0.000	0.000
420	A	568	SER	0	-0.039	-0.035	27.587	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	569	ASN	0	0.001	-0.001	27.475	0.004	0.004	0.000	0.000	0.000	0.000
422	A	570	ALA	0	0.006	0.009	29.382	0.003	0.003	0.000	0.000	0.000	0.000
423	A	571	THR	0	-0.009	-0.017	33.032	0.003	0.003	0.000	0.000	0.000	0.000
424	A	572	SER	0	0.017	0.009	35.614	0.002	0.002	0.000	0.000	0.000	0.000
425	A	573	GLY	0	0.033	0.028	33.387	0.008	0.008	0.000	0.000	0.000	0.000
426	A	574	ASN	0	-0.001	-0.012	30.320	0.014	0.014	0.000	0.000	0.000	0.000
427	A	575	ARG	1	0.835	0.926	30.702	0.130	0.130	0.000	0.000	0.000	0.000
428	A	576	ALA	0	0.010	0.001	28.805	0.015	0.015	0.000	0.000	0.000	0.000
429	A	577	GLU	-1	-0.931	-0.987	30.863	-0.146	-0.146	0.000	0.000	0.000	0.000
430	A	578	PHE	0	0.020	0.017	28.406	0.009	0.009	0.000	0.000	0.000	0.000
431	A	579	THR	0	-0.003	-0.007	31.439	-0.009	-0.009	0.000	0.000	0.000	0.000
432	A	580	VAL	0	-0.016	-0.009	28.204	0.010	0.010	0.000	0.000	0.000	0.000
433	A	581	ASN	0	0.018	0.009	31.558	-0.007	-0.007	0.000	0.000	0.000	0.000
434	A	582	PHE	0	0.080	0.032	26.419	0.013	0.013	0.000	0.000	0.000	0.000
435	A	583	ALA	0	-0.018	-0.007	31.749	0.001	0.001	0.000	0.000	0.000	0.000
436	A	584	ASP	-1	-0.917	-0.960	34.408	-0.049	-0.049	0.000	0.000	0.000	0.000
437	A	585	LYS	1	0.818	0.910	31.232	0.043	0.043	0.000	0.000	0.000	0.000
438	A	586	LYS	1	0.977	0.989	33.258	0.049	0.049	0.000	0.000	0.000	0.000
439	A	587	ILE	0	-0.032	-0.012	28.346	-0.011	-0.011	0.000	0.000	0.000	0.000
440	A	588	THR	0	0.061	0.043	32.369	0.009	0.009	0.000	0.000	0.000	0.000
441	A	589	GLY	0	0.023	0.000	32.634	-0.013	-0.013	0.000	0.000	0.000	0.000
442	A	590	THR	0	-0.029	0.013	33.427	0.013	0.013	0.000	0.000	0.000	0.000
443	A	591	LEU	0	-0.001	-0.009	29.756	-0.014	-0.014	0.000	0.000	0.000	0.000
444	A	592	THR	0	0.017	-0.005	33.558	0.014	0.014	0.000	0.000	0.000	0.000
445	A	593	ALA	0	-0.022	-0.023	34.850	-0.011	-0.011	0.000	0.000	0.000	0.000
446	A	594	ASP	-1	-0.835	-0.943	34.814	-0.145	-0.145	0.000	0.000	0.000	0.000
447	A	595	ASN	0	-0.075	-0.024	36.471	0.008	0.008	0.000	0.000	0.000	0.000
448	A	596	ARG	1	0.877	0.975	39.349	0.099	0.099	0.000	0.000	0.000	0.000
449	A	597	GLN	0	-0.020	-0.022	40.527	-0.011	-0.011	0.000	0.000	0.000	0.000
450	A	598	GLU	-1	-0.938	-0.969	41.665	-0.073	-0.073	0.000	0.000	0.000	0.000
451	A	599	ALA	0	-0.005	0.008	38.338	-0.005	-0.005	0.000	0.000	0.000	0.000
452	A	600	THR	0	-0.025	-0.011	36.478	0.003	0.003	0.000	0.000	0.000	0.000
453	A	601	PHE	0	0.015	-0.011	34.548	0.008	0.008	0.000	0.000	0.000	0.000
454	A	602	THR	0	0.022	0.024	36.286	-0.010	-0.010	0.000	0.000	0.000	0.000
455	A	603	ILE	0	-0.044	-0.040	30.744	0.007	0.007	0.000	0.000	0.000	0.000
456	A	604	ASP	-1	-0.875	-0.933	34.630	-0.072	-0.072	0.000	0.000	0.000	0.000
457	A	605	GLY	0	-0.003	-0.008	32.741	0.009	0.009	0.000	0.000	0.000	0.000
458	A	606	ASN	0	-0.026	-0.013	32.417	-0.010	-0.010	0.000	0.000	0.000	0.000
459	A	607	ILE	0	0.003	0.014	27.537	0.004	0.004	0.000	0.000	0.000	0.000
460	A	608	LYS	1	0.903	0.939	27.870	-0.022	-0.022	0.000	0.000	0.000	0.000
461	A	609	ASP	-1	-0.933	-0.958	24.455	0.030	0.030	0.000	0.000	0.000	0.000
462	A	610	ASN	0	0.026	0.001	19.302	0.000	0.000	0.000	0.000	0.000	0.000
463	A	611	GLY	0	0.039	-0.002	22.303	-0.024	-0.024	0.000	0.000	0.000	0.000
464	A	612	PHE	0	-0.033	-0.021	24.268	0.000	0.000	0.000	0.000	0.000	0.000
465	A	613	GLU	-1	-0.892	-0.940	27.153	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	614	GLY	0	0.023	0.005	29.829	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	615	THR	0	-0.069	-0.021	32.917	0.005	0.005	0.000	0.000	0.000	0.000
468	A	616	ALA	0	0.009	-0.003	33.347	-0.009	-0.009	0.000	0.000	0.000	0.000
469	A	617	LYS	1	0.988	1.010	35.454	0.052	0.052	0.000	0.000	0.000	0.000
470	A	618	THR	0	0.001	-0.002	38.732	-0.006	-0.006	0.000	0.000	0.000	0.000
471	A	619	ALA	0	0.072	0.043	40.323	0.003	0.003	0.000	0.000	0.000	0.000
472	A	620	GLU	-1	-0.931	-0.964	43.439	-0.037	-0.037	0.000	0.000	0.000	0.000
473	A	621	SER	0	0.015	0.012	46.354	0.003	0.003	0.000	0.000	0.000	0.000
474	A	622	GLY	0	-0.125	-0.067	44.652	0.002	0.002	0.000	0.000	0.000	0.000
475	A	623	PHE	0	0.048	0.015	39.063	-0.004	-0.004	0.000	0.000	0.000	0.000
476	A	624	ASP	-1	-0.916	-0.996	42.676	-0.054	-0.054	0.000	0.000	0.000	0.000
477	A	625	LEU	0	-0.072	-0.013	40.670	-0.005	-0.005	0.000	0.000	0.000	0.000
478	A	626	ASP	-1	-0.858	-0.963	42.031	-0.074	-0.074	0.000	0.000	0.000	0.000
479	A	627	GLN	0	0.026	0.005	44.501	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	628	SER	0	-0.004	0.010	46.412	0.001	0.001	0.000	0.000	0.000	0.000
481	A	629	ASN	0	0.000	0.013	48.387	0.006	0.006	0.000	0.000	0.000	0.000
482	A	630	THR	0	-0.005	-0.001	50.334	0.000	0.000	0.000	0.000	0.000	0.000
483	A	631	THR	0	-0.030	-0.010	52.565	0.004	0.004	0.000	0.000	0.000	0.000
484	A	632	ARG	1	0.958	0.965	52.507	0.025	0.025	0.000	0.000	0.000	0.000
485	A	633	THR	0	-0.028	-0.024	49.789	0.002	0.002	0.000	0.000	0.000	0.000
486	A	634	PRO	0	-0.007	0.035	45.770	0.003	0.003	0.000	0.000	0.000	0.000
487	A	635	LYS	1	0.832	0.879	45.698	0.044	0.044	0.000	0.000	0.000	0.000
488	A	636	ALA	0	0.002	0.019	40.679	0.004	0.004	0.000	0.000	0.000	0.000
489	A	637	TYR	0	0.040	0.035	42.745	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	638	ILE	0	-0.026	-0.008	36.713	0.005	0.005	0.000	0.000	0.000	0.000
491	A	639	THR	0	0.015	0.005	40.168	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	640	ASP	-1	-0.853	-0.939	38.696	-0.025	-0.025	0.000	0.000	0.000	0.000
493	A	641	ALA	0	-0.041	-0.001	34.118	0.007	0.007	0.000	0.000	0.000	0.000
494	A	642	LYS	1	0.866	0.927	31.859	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	643	VAL	0	-0.019	0.002	28.371	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	644	GLN	0	-0.051	-0.031	25.694	0.012	0.012	0.000	0.000	0.000	0.000
497	A	645	GLY	0	0.072	0.017	23.635	-0.016	-0.016	0.000	0.000	0.000	0.000
498	A	646	GLY	0	-0.044	0.007	21.466	0.030	0.030	0.000	0.000	0.000	0.000
499	A	647	PHE	0	-0.041	-0.029	21.339	-0.023	-0.023	0.000	0.000	0.000	0.000
500	A	648	TYR	0	-0.047	-0.052	16.301	0.013	0.013	0.000	0.000	0.000	0.000
501	A	649	GLY	0	0.084	0.027	15.414	-0.026	-0.026	0.000	0.000	0.000	0.000
502	A	650	PRO	0	-0.027	-0.001	15.138	0.039	0.039	0.000	0.000	0.000	0.000
503	A	651	LYS	1	0.928	0.972	17.449	0.229	0.229	0.000	0.000	0.000	0.000
504	A	652	ALA	0	0.010	0.019	20.182	0.011	0.011	0.000	0.000	0.000	0.000
505	A	653	GLU	-1	-0.955	-0.954	18.482	-0.466	-0.466	0.000	0.000	0.000	0.000
506	A	654	GLU	-1	-0.730	-0.881	17.333	-0.532	-0.532	0.000	0.000	0.000	0.000
507	A	655	LEU	0	-0.013	0.020	20.909	0.023	0.023	0.000	0.000	0.000	0.000
508	A	656	GLY	0	0.022	-0.009	21.588	-0.027	-0.027	0.000	0.000	0.000	0.000
509	A	657	GLY	0	0.028	0.004	22.578	0.024	0.024	0.000	0.000	0.000	0.000
510	A	658	TRP	0	-0.020	-0.004	21.234	-0.017	-0.017	0.000	0.000	0.000	0.000
511	A	659	PHE	0	0.012	-0.006	25.946	0.014	0.014	0.000	0.000	0.000	0.000
512	A	660	ALA	0	0.016	0.009	29.202	-0.010	-0.010	0.000	0.000	0.000	0.000
513	A	661	TYR	0	-0.072	0.007	31.237	0.008	0.008	0.000	0.000	0.000	0.000
514	A	662	PRO	0	0.086	0.017	34.979	-0.004	-0.004	0.000	0.000	0.000	0.000
515	A	663	GLY	0	0.075	0.014	33.782	0.002	0.002	0.000	0.000	0.000	0.000
516	A	664	ASP	-1	-0.985	-0.995	33.561	0.069	0.069	0.000	0.000	0.000	0.000
517	A	674	SER	0	-0.012	-0.016	45.681	0.001	0.001	0.000	0.000	0.000	0.000
518	A	675	GLY	0	0.008	0.002	44.803	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	676	ASN	0	-0.050	-0.027	43.489	0.002	0.002	0.000	0.000	0.000	0.000
520	A	677	SER	0	-0.007	0.019	40.845	-0.005	-0.005	0.000	0.000	0.000	0.000
521	A	678	SER	0	0.040	0.030	36.782	0.006	0.006	0.000	0.000	0.000	0.000
522	A	679	ALA	0	0.004	-0.009	34.298	-0.008	-0.008	0.000	0.000	0.000	0.000
523	A	680	THR	0	-0.023	0.005	28.544	0.011	0.011	0.000	0.000	0.000	0.000
524	A	681	VAL	0	-0.018	-0.010	28.495	-0.011	-0.011	0.000	0.000	0.000	0.000
525	A	682	VAL	0	-0.004	0.009	23.055	0.011	0.011	0.000	0.000	0.000	0.000
526	A	683	PHE	0	0.037	0.019	25.039	-0.008	-0.008	0.000	0.000	0.000	0.000
527	A	684	GLY	0	0.024	0.010	22.250	0.001	0.001	0.000	0.000	0.000	0.000
528	A	685	ALA	0	-0.035	-0.023	23.233	0.003	0.003	0.000	0.000	0.000	0.000
529	A	686	LYS	1	0.948	0.974	21.287	0.427	0.427	0.000	0.000	0.000	0.000
530	A	687	ARG	1	0.965	0.984	23.208	0.281	0.281	0.000	0.000	0.000	0.000
531	A	688	GLN	0	-0.049	-0.025	25.808	-0.030	-0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:GLN)