FMO DATABASE

FMODB ID: JQJN9

Calculation Name: 4K3C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4K3C

Chain ID: A

ChEMBL ID:

UniProt ID: Q93PM2

Base Structure: X-ray

Registration Date: 2023-09-24

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	532
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9335038.514085
FMO2-HF: Nuclear repulsion	9128679.056733
FMO2-HF: Total energy	-206359.457352
FMO2-MP2: Total energy	-206970.01972

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:262:TYR)

Summations of interaction energy for fragment #1(A:262:TYR)

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.
-16.272	-10.635	0.929	-2.759	-3.808	-0.01

Interaction energy analysis for fragmet #1(A:262:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.034

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	264	ILE	0	0.017	-0.001	3.845	-0.055	1.548	-0.017	-0.834	-0.752	0.005
4	A	265	SER	0	-0.006	0.020	7.017	-0.067	-0.067	0.000	0.000	0.000	0.000
5	A	266	GLU	-1	-0.796	-0.879	10.088	-0.191	-0.191	0.000	0.000	0.000	0.000
6	A	267	MET	0	0.003	0.007	12.733	0.088	0.088	0.000	0.000	0.000	0.000
7	A	268	ARG	1	0.830	0.889	15.340	0.258	0.258	0.000	0.000	0.000	0.000
8	A	269	ILE	0	-0.039	-0.005	18.289	0.012	0.012	0.000	0.000	0.000	0.000
9	A	270	ILE	0	0.005	0.024	19.012	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	271	GLY	0	0.010	-0.008	21.561	0.031	0.031	0.000	0.000	0.000	0.000
11	A	272	ASP	-1	-0.850	-0.893	24.484	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	273	THR	0	0.023	-0.025	28.217	0.014	0.014	0.000	0.000	0.000	0.000
13	A	274	GLN	0	-0.088	-0.040	30.786	0.003	0.003	0.000	0.000	0.000	0.000
14	A	275	LYS	1	0.927	0.951	32.349	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	276	LEU	0	0.091	0.059	28.811	0.003	0.003	0.000	0.000	0.000	0.000
16	A	277	ASP	-1	-0.929	-0.968	26.634	0.002	0.002	0.000	0.000	0.000	0.000
17	A	278	ASN	0	-0.030	-0.019	26.906	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	279	GLU	-1	-0.834	-0.912	27.876	0.041	0.041	0.000	0.000	0.000	0.000
19	A	280	LEU	0	-0.027	0.005	23.125	0.013	0.013	0.000	0.000	0.000	0.000
20	A	281	ASN	0	0.014	0.004	22.581	0.012	0.012	0.000	0.000	0.000	0.000
21	A	282	GLN	0	-0.107	-0.015	22.680	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	283	LEU	0	0.042	-0.021	22.105	0.004	0.004	0.000	0.000	0.000	0.000
23	A	284	LEU	0	0.013	-0.010	21.005	0.005	0.005	0.000	0.000	0.000	0.000
24	A	285	THR	0	0.006	0.011	17.556	0.028	0.028	0.000	0.000	0.000	0.000
25	A	286	HIS	0	-0.069	-0.026	15.657	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	287	PHE	0	0.021	0.014	15.746	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	288	LYS	1	0.871	0.911	13.255	0.248	0.248	0.000	0.000	0.000	0.000
28	A	289	ALA	0	-0.009	-0.003	12.923	0.010	0.010	0.000	0.000	0.000	0.000
29	A	290	GLY	0	0.014	0.017	9.579	0.091	0.091	0.000	0.000	0.000	0.000
30	A	291	GLN	0	-0.059	-0.035	8.076	-0.097	-0.097	0.000	0.000	0.000	0.000
31	A	292	LEU	0	0.038	0.022	6.561	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	293	PHE	0	0.067	0.023	5.733	-0.188	-0.188	0.000	0.000	0.000	0.000
33	A	294	ARG	1	0.806	0.859	7.055	-0.620	-0.620	0.000	0.000	0.000	0.000
34	A	295	LYS	1	0.986	0.995	9.595	-1.247	-1.247	0.000	0.000	0.000	0.000
35	A	296	THR	0	0.032	0.001	11.874	-0.102	-0.102	0.000	0.000	0.000	0.000
36	A	297	GLU	-1	-0.827	-0.869	12.647	0.743	0.743	0.000	0.000	0.000	0.000
37	A	298	LEU	0	0.019	0.011	11.528	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	299	SER	0	0.002	0.001	14.545	-0.057	-0.057	0.000	0.000	0.000	0.000
39	A	300	ILE	0	0.058	0.027	17.181	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	301	ILE	0	-0.020	-0.005	14.492	-0.058	-0.058	0.000	0.000	0.000	0.000
41	A	302	GLU	-1	-0.808	-0.903	18.339	0.348	0.348	0.000	0.000	0.000	0.000
42	A	303	GLU	-1	-0.939	-0.990	20.374	0.293	0.293	0.000	0.000	0.000	0.000
43	A	304	GLN	0	-0.052	-0.033	21.572	-0.045	-0.045	0.000	0.000	0.000	0.000
44	A	305	ILE	0	0.022	0.022	20.154	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	306	LYS	1	0.839	0.918	22.464	-0.311	-0.311	0.000	0.000	0.000	0.000
46	A	307	GLN	0	-0.033	-0.017	26.662	0.000	0.000	0.000	0.000	0.000	0.000
47	A	308	ILE	0	-0.022	-0.007	25.582	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	309	LEU	0	-0.002	0.000	27.337	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	310	GLY	0	0.077	0.046	30.606	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	311	ASP	-1	-0.913	-0.924	32.616	0.106	0.106	0.000	0.000	0.000	0.000
51	A	312	ARG	1	0.841	0.888	33.396	-0.075	-0.075	0.000	0.000	0.000	0.000
52	A	313	GLY	0	0.000	0.011	35.537	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	314	TYR	0	-0.053	-0.008	32.683	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	315	GLY	0	0.018	0.018	32.661	0.008	0.008	0.000	0.000	0.000	0.000
55	A	316	SER	0	-0.055	-0.042	31.807	0.008	0.008	0.000	0.000	0.000	0.000
56	A	317	ALA	0	0.042	0.022	28.049	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	318	LYS	1	0.792	0.885	25.653	-0.115	-0.115	0.000	0.000	0.000	0.000
58	A	319	VAL	0	-0.002	0.004	20.499	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	320	ASP	-1	-0.868	-0.940	20.208	0.240	0.240	0.000	0.000	0.000	0.000
60	A	321	LEU	0	-0.023	0.000	14.248	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	322	TYR	0	0.020	0.000	14.321	0.031	0.031	0.000	0.000	0.000	0.000
62	A	323	PRO	0	-0.005	0.005	9.569	-0.154	-0.154	0.000	0.000	0.000	0.000
63	A	324	LYS	1	0.820	0.917	10.705	0.027	0.027	0.000	0.000	0.000	0.000
64	A	325	PHE	0	-0.002	-0.008	5.364	0.182	0.182	0.000	0.000	0.000	0.000
65	A	326	ASN	0	0.016	0.010	6.511	0.037	0.037	0.000	0.000	0.000	0.000
66	A	327	GLU	-1	-0.950	-0.973	5.844	-2.321	-2.321	0.000	0.000	0.000	0.000
67	A	328	GLU	-1	-0.951	-0.974	7.254	-2.285	-2.285	0.000	0.000	0.000	0.000
68	A	329	ASP	-1	-0.897	-0.952	7.176	-2.195	-2.195	0.000	0.000	0.000	0.000
69	A	330	HIS	0	-0.074	-0.032	2.360	-6.020	-3.480	0.897	-1.062	-2.375	-0.009
70	A	331	THR	0	-0.010	-0.008	3.343	-3.015	-1.794	0.048	-0.818	-0.452	-0.006
71	A	332	VAL	0	-0.043	-0.015	3.853	0.627	0.900	0.001	-0.045	-0.229	0.000
72	A	333	GLN	0	0.072	0.032	6.375	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	334	ILE	0	-0.003	-0.018	9.239	0.163	0.163	0.000	0.000	0.000	0.000
74	A	335	ASN	0	-0.005	-0.017	11.810	-0.134	-0.134	0.000	0.000	0.000	0.000
75	A	336	PHE	0	0.029	0.002	15.460	0.070	0.070	0.000	0.000	0.000	0.000
76	A	337	ILE	0	-0.004	0.004	18.404	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	338	VAL	0	0.014	0.008	21.083	0.025	0.025	0.000	0.000	0.000	0.000
78	A	339	ASP	-1	-0.837	-0.910	24.318	0.075	0.075	0.000	0.000	0.000	0.000
79	A	340	ALA	0	0.031	0.016	27.575	0.014	0.014	0.000	0.000	0.000	0.000
80	A	341	GLY	0	0.032	0.033	29.993	0.000	0.000	0.000	0.000	0.000	0.000
81	A	342	ARG	1	0.801	0.866	33.078	-0.065	-0.065	0.000	0.000	0.000	0.000
82	A	343	ARG	1	0.956	0.979	36.236	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	344	ILE	0	-0.021	-0.017	36.487	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	345	TYR	0	-0.016	-0.002	40.019	0.001	0.001	0.000	0.000	0.000	0.000
85	A	346	VAL	0	0.015	0.013	42.633	0.001	0.001	0.000	0.000	0.000	0.000
86	A	347	ARG	1	0.847	0.900	45.097	-0.052	-0.052	0.000	0.000	0.000	0.000
87	A	348	LYN	0	-0.032	-0.047	48.813	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	349	ILE	0	-0.007	0.017	46.118	0.002	0.002	0.000	0.000	0.000	0.000
89	A	350	ARG	1	0.902	0.932	48.802	-0.063	-0.063	0.000	0.000	0.000	0.000
90	A	351	PHE	0	0.020	0.006	48.704	0.004	0.004	0.000	0.000	0.000	0.000
91	A	352	GLU	-1	-0.911	-0.960	50.595	0.067	0.067	0.000	0.000	0.000	0.000
92	A	353	GLY	0	0.039	0.020	51.614	0.004	0.004	0.000	0.000	0.000	0.000
93	A	354	ASN	0	-0.065	-0.036	53.619	0.002	0.002	0.000	0.000	0.000	0.000
94	A	355	ASP	-1	-0.929	-0.962	55.193	0.062	0.062	0.000	0.000	0.000	0.000
95	A	356	VAL	0	-0.058	-0.037	57.797	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	357	THR	0	-0.082	-0.055	54.149	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	358	ALA	0	0.066	0.023	56.367	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	359	ASP	-1	-0.845	-0.902	55.045	0.058	0.058	0.000	0.000	0.000	0.000
99	A	360	SER	0	0.014	-0.006	54.392	0.002	0.002	0.000	0.000	0.000	0.000
100	A	361	THR	0	-0.042	-0.041	53.926	0.001	0.001	0.000	0.000	0.000	0.000
101	A	362	LEU	0	0.026	0.034	50.124	0.003	0.003	0.000	0.000	0.000	0.000
102	A	363	ARG	1	0.809	0.892	49.934	-0.055	-0.055	0.000	0.000	0.000	0.000
103	A	364	ARG	1	0.882	0.955	50.274	-0.070	-0.070	0.000	0.000	0.000	0.000
104	A	365	GLU	-1	-0.781	-0.903	46.344	0.082	0.082	0.000	0.000	0.000	0.000
105	A	366	MET	0	-0.053	0.002	44.356	0.005	0.005	0.000	0.000	0.000	0.000
106	A	367	ARG	1	0.810	0.905	42.565	-0.081	-0.081	0.000	0.000	0.000	0.000
107	A	368	GLN	0	0.003	0.006	41.387	0.002	0.002	0.000	0.000	0.000	0.000
108	A	369	GLN	0	-0.025	-0.018	43.844	0.000	0.000	0.000	0.000	0.000	0.000
109	A	370	GLU	-1	-0.841	-0.905	46.078	0.055	0.055	0.000	0.000	0.000	0.000
110	A	371	GLY	0	0.024	0.011	48.603	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	372	ALA	0	-0.038	-0.020	45.173	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	373	TRP	0	-0.093	-0.059	38.227	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	374	LEU	0	0.009	0.014	37.714	0.002	0.002	0.000	0.000	0.000	0.000
114	A	375	SER	0	0.049	0.030	37.074	0.003	0.003	0.000	0.000	0.000	0.000
115	A	376	THR	0	0.029	0.002	33.466	0.000	0.000	0.000	0.000	0.000	0.000
116	A	377	SER	0	0.007	-0.020	33.782	0.008	0.008	0.000	0.000	0.000	0.000
117	A	378	ALA	0	0.027	0.018	35.526	0.002	0.002	0.000	0.000	0.000	0.000
118	A	379	VAL	0	0.002	0.000	38.576	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	380	SER	0	0.019	-0.011	34.607	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	381	LEU	0	0.003	-0.007	34.609	0.004	0.004	0.000	0.000	0.000	0.000
121	A	382	ALA	0	-0.016	0.005	38.428	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	383	LYS	1	0.860	0.921	38.607	-0.135	-0.135	0.000	0.000	0.000	0.000
123	A	384	SER	0	0.015	0.010	38.092	0.001	0.001	0.000	0.000	0.000	0.000
124	A	385	ARG	1	0.786	0.891	40.493	-0.094	-0.094	0.000	0.000	0.000	0.000
125	A	386	LEU	0	0.022	0.040	43.431	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	387	GLU	-1	-0.792	-0.878	40.769	0.129	0.129	0.000	0.000	0.000	0.000
127	A	388	ARG	1	0.894	0.931	38.909	-0.123	-0.123	0.000	0.000	0.000	0.000
128	A	389	THR	0	-0.021	-0.014	44.798	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	390	GLY	0	-0.011	0.001	47.973	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	391	PHE	0	-0.016	-0.020	49.548	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	392	TYR	0	0.018	0.000	48.045	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	393	GLU	-1	-0.860	-0.911	48.054	0.103	0.103	0.000	0.000	0.000	0.000
133	A	394	THR	0	-0.060	-0.035	44.899	0.005	0.005	0.000	0.000	0.000	0.000
134	A	395	VAL	0	0.039	0.024	43.770	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	396	GLU	-1	-0.869	-0.914	42.216	0.110	0.110	0.000	0.000	0.000	0.000
136	A	397	MET	0	-0.010	0.007	39.392	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	398	SER	0	-0.007	-0.002	41.700	0.004	0.004	0.000	0.000	0.000	0.000
138	A	399	MET	0	0.036	-0.003	37.865	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	400	PRO	0	-0.026	0.011	42.045	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	401	THR	0	0.043	-0.017	42.168	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	402	VAL	0	-0.033	0.018	44.981	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	403	LYS	1	0.949	1.017	47.060	-0.062	-0.062	0.000	0.000	0.000	0.000
143	A	404	ASN	0	-0.033	-0.039	49.823	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	405	THR	0	0.003	-0.021	47.704	0.002	0.002	0.000	0.000	0.000	0.000
145	A	406	ASP	-1	-0.736	-0.817	43.719	0.048	0.048	0.000	0.000	0.000	0.000
146	A	407	ASP	-1	-1.005	-1.023	41.713	0.041	0.041	0.000	0.000	0.000	0.000
147	A	408	GLN	0	0.025	0.012	42.971	0.004	0.004	0.000	0.000	0.000	0.000
148	A	409	VAL	0	-0.030	-0.025	41.593	0.002	0.002	0.000	0.000	0.000	0.000
149	A	410	ASP	-1	-0.767	-0.835	44.990	0.053	0.053	0.000	0.000	0.000	0.000
150	A	411	ILE	0	-0.009	-0.012	41.428	0.003	0.003	0.000	0.000	0.000	0.000
151	A	412	ILE	0	-0.066	-0.025	45.190	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	413	TYR	0	0.006	-0.024	42.211	0.005	0.005	0.000	0.000	0.000	0.000
153	A	414	LYS	1	0.874	0.932	46.568	-0.098	-0.098	0.000	0.000	0.000	0.000
154	A	415	ILE	0	-0.016	-0.008	47.325	0.005	0.005	0.000	0.000	0.000	0.000
155	A	416	LYS	1	0.954	0.993	49.342	-0.082	-0.082	0.000	0.000	0.000	0.000
156	A	417	GLU	-1	-0.723	-0.861	51.047	0.074	0.074	0.000	0.000	0.000	0.000
157	A	418	ARG	1	0.796	0.883	50.374	-0.092	-0.092	0.000	0.000	0.000	0.000
158	A	419	ASN	0	0.008	0.000	54.001	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	420	THR	0	-0.018	-0.005	53.993	0.003	0.003	0.000	0.000	0.000	0.000
160	A	421	GLY	0	0.027	0.027	56.317	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	422	SER	0	-0.072	-0.038	56.941	0.003	0.003	0.000	0.000	0.000	0.000
162	A	423	ILE	0	-0.002	-0.008	58.980	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	424	ASN	0	-0.051	-0.018	59.110	0.003	0.003	0.000	0.000	0.000	0.000
164	A	425	PHE	0	0.051	0.009	60.813	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	426	GLY	0	0.036	0.032	60.746	0.004	0.004	0.000	0.000	0.000	0.000
166	A	427	VAL	0	-0.047	-0.028	62.293	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	428	GLY	0	0.020	0.000	62.687	0.003	0.003	0.000	0.000	0.000	0.000
168	A	429	TYR	0	-0.022	-0.011	64.274	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	430	GLY	0	0.041	0.015	64.704	0.003	0.003	0.000	0.000	0.000	0.000
170	A	431	SER	0	-0.045	0.000	66.484	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	432	GLY	0	0.014	0.023	68.193	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	433	SER	0	0.043	0.003	67.300	0.001	0.001	0.000	0.000	0.000	0.000
173	A	434	GLY	0	0.011	0.030	69.803	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	435	LEU	0	-0.022	-0.023	68.559	0.002	0.002	0.000	0.000	0.000	0.000
175	A	436	SER	0	-0.006	0.002	66.207	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	437	TYR	0	0.008	0.005	66.300	0.001	0.001	0.000	0.000	0.000	0.000
177	A	438	ASN	0	0.003	-0.005	62.239	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	439	ALA	0	-0.007	0.005	64.854	0.002	0.002	0.000	0.000	0.000	0.000
179	A	440	GLY	0	0.057	0.020	64.002	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	441	ILE	0	-0.055	-0.018	63.322	0.002	0.002	0.000	0.000	0.000	0.000
181	A	442	THR	0	0.015	-0.002	58.970	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	443	GLN	0	-0.047	-0.006	59.495	0.001	0.001	0.000	0.000	0.000	0.000
183	A	444	ASP	-1	-0.761	-0.888	55.845	0.070	0.070	0.000	0.000	0.000	0.000
184	A	445	ASN	0	0.027	0.021	55.507	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	446	PHE	0	-0.003	0.046	57.558	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	447	LEU	0	0.005	-0.031	61.312	0.000	0.000	0.000	0.000	0.000	0.000
187	A	448	GLY	0	0.029	0.016	58.438	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	449	MET	0	-0.037	-0.016	58.279	0.000	0.000	0.000	0.000	0.000	0.000
189	A	450	GLY	0	-0.023	-0.011	56.004	0.000	0.000	0.000	0.000	0.000	0.000
190	A	451	SER	0	-0.022	-0.024	56.401	0.002	0.002	0.000	0.000	0.000	0.000
191	A	452	SER	0	-0.066	-0.057	57.980	0.001	0.001	0.000	0.000	0.000	0.000
192	A	453	LEU	0	-0.017	0.007	60.047	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	454	GLY	0	0.024	0.007	62.832	0.002	0.002	0.000	0.000	0.000	0.000
194	A	455	LEU	0	-0.049	-0.018	64.199	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	456	ASN	0	0.009	0.000	62.870	0.003	0.003	0.000	0.000	0.000	0.000
196	A	457	GLY	0	0.031	0.015	66.834	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	458	SER	0	-0.005	0.000	67.021	0.001	0.001	0.000	0.000	0.000	0.000
198	A	459	ARG	1	0.866	0.948	69.050	-0.050	-0.050	0.000	0.000	0.000	0.000
199	A	460	ASN	0	-0.012	0.006	68.906	0.003	0.003	0.000	0.000	0.000	0.000
200	A	461	THR	0	-0.035	-0.052	71.446	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	462	ASP	-1	-0.833	-0.891	73.362	0.044	0.044	0.000	0.000	0.000	0.000
202	A	463	SER	0	0.032	0.000	72.323	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	464	THR	0	-0.019	0.011	72.985	0.001	0.001	0.000	0.000	0.000	0.000
204	A	465	ASN	0	0.018	0.000	69.662	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	466	VAL	0	-0.008	0.004	70.534	0.002	0.002	0.000	0.000	0.000	0.000
206	A	467	ASN	0	0.008	-0.002	66.478	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	468	LEU	0	-0.006	0.004	68.319	0.001	0.001	0.000	0.000	0.000	0.000
208	A	469	SER	0	0.019	0.005	64.090	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	470	TYR	0	-0.083	-0.053	62.640	0.001	0.001	0.000	0.000	0.000	0.000
210	A	471	THR	0	0.013	0.003	58.371	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	472	GLU	-1	-0.806	-0.885	58.995	0.058	0.058	0.000	0.000	0.000	0.000
212	A	473	PRO	0	0.007	0.003	54.397	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	474	TYR	0	-0.065	-0.027	50.115	0.000	0.000	0.000	0.000	0.000	0.000
214	A	475	PHE	0	0.048	0.010	56.898	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	476	THR	0	-0.046	-0.042	57.110	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	477	LYS	1	0.980	0.972	53.778	-0.049	-0.049	0.000	0.000	0.000	0.000
217	A	478	ASP	-1	-0.874	-0.922	52.760	0.051	0.051	0.000	0.000	0.000	0.000
218	A	479	GLY	0	-0.002	0.011	52.858	0.002	0.002	0.000	0.000	0.000	0.000
219	A	480	VAL	0	-0.054	-0.019	53.820	0.001	0.001	0.000	0.000	0.000	0.000
220	A	481	SER	0	0.031	0.026	56.790	0.001	0.001	0.000	0.000	0.000	0.000
221	A	482	LEU	0	-0.052	-0.028	58.574	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	483	GLY	0	0.029	0.029	62.214	0.001	0.001	0.000	0.000	0.000	0.000
223	A	484	GLY	0	0.004	-0.005	63.348	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	485	ASN	0	-0.002	-0.012	66.249	0.003	0.003	0.000	0.000	0.000	0.000
225	A	486	ILE	0	0.020	0.009	68.376	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	487	PHE	0	-0.007	0.011	70.637	0.001	0.001	0.000	0.000	0.000	0.000
227	A	488	TYR	0	-0.062	-0.053	72.618	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	489	GLU	-1	-0.814	-0.894	73.169	0.044	0.044	0.000	0.000	0.000	0.000
229	A	490	ASP	-1	-0.791	-0.875	75.294	0.036	0.036	0.000	0.000	0.000	0.000
230	A	491	TYR	0	0.017	0.005	74.200	0.001	0.001	0.000	0.000	0.000	0.000
231	A	492	ASP	-1	-0.791	-0.897	77.739	0.035	0.035	0.000	0.000	0.000	0.000
232	A	493	ASN	0	0.007	0.012	77.413	0.000	0.000	0.000	0.000	0.000	0.000
233	A	494	SER	0	-0.089	-0.079	79.432	0.000	0.000	0.000	0.000	0.000	0.000
234	A	495	ALA	0	-0.008	0.013	79.025	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	496	ARG	1	0.781	0.865	72.560	-0.043	-0.043	0.000	0.000	0.000	0.000
236	A	497	LYS	1	0.986	1.016	73.690	-0.044	-0.044	0.000	0.000	0.000	0.000
237	A	498	ALA	0	-0.063	-0.006	76.037	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	499	SER	0	0.003	-0.011	78.125	0.001	0.001	0.000	0.000	0.000	0.000
239	A	500	ALA	0	0.106	0.073	81.230	0.000	0.000	0.000	0.000	0.000	0.000
240	A	501	ALA	0	0.002	0.023	82.146	0.001	0.001	0.000	0.000	0.000	0.000
241	A	502	TYR	0	-0.025	-0.028	77.754	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	503	LYS	1	0.804	0.884	82.159	-0.035	-0.035	0.000	0.000	0.000	0.000
243	A	504	ARG	1	0.857	0.918	75.200	-0.041	-0.041	0.000	0.000	0.000	0.000
244	A	505	LYS	1	0.765	0.889	79.849	-0.036	-0.036	0.000	0.000	0.000	0.000
245	A	506	THR	0	-0.032	-0.037	76.031	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	507	TYR	0	0.036	0.013	76.814	0.001	0.001	0.000	0.000	0.000	0.000
247	A	508	GLY	0	0.048	0.038	75.247	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	509	ALA	0	-0.046	-0.019	72.572	0.001	0.001	0.000	0.000	0.000	0.000
249	A	510	SER	0	-0.009	-0.010	68.634	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	511	GLY	0	0.004	0.018	67.584	0.001	0.001	0.000	0.000	0.000	0.000
251	A	512	THR	0	-0.032	-0.047	63.270	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	513	LEU	0	-0.033	0.002	62.304	0.002	0.002	0.000	0.000	0.000	0.000
253	A	514	GLY	0	0.032	0.018	58.594	0.000	0.000	0.000	0.000	0.000	0.000
254	A	515	PHE	0	0.000	-0.008	56.604	0.000	0.000	0.000	0.000	0.000	0.000
255	A	516	PRO	0	0.003	-0.006	51.302	0.000	0.000	0.000	0.000	0.000	0.000
256	A	517	VAL	0	-0.012	-0.013	51.191	0.001	0.001	0.000	0.000	0.000	0.000
257	A	518	ASP	-1	-0.794	-0.882	47.728	0.066	0.066	0.000	0.000	0.000	0.000
258	A	519	GLU	-1	-0.943	-0.938	42.463	0.096	0.096	0.000	0.000	0.000	0.000
259	A	520	ASN	0	-0.073	-0.042	44.205	0.003	0.003	0.000	0.000	0.000	0.000
260	A	521	ASN	0	-0.051	-0.050	48.207	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	522	SER	0	0.015	0.014	51.660	0.001	0.001	0.000	0.000	0.000	0.000
262	A	523	TYR	0	0.009	0.006	54.442	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	524	TYR	0	-0.002	0.004	58.188	0.002	0.002	0.000	0.000	0.000	0.000
264	A	525	LEU	0	0.000	-0.007	61.061	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	526	GLY	0	0.007	-0.001	64.629	0.001	0.001	0.000	0.000	0.000	0.000
266	A	527	LEU	0	-0.017	0.001	67.226	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	528	GLY	0	0.047	0.012	70.596	0.001	0.001	0.000	0.000	0.000	0.000
268	A	529	TYR	0	-0.034	0.008	72.794	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	530	THR	0	0.028	-0.002	74.348	0.001	0.001	0.000	0.000	0.000	0.000
270	A	531	HIS	0	-0.052	-0.031	77.294	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	532	ASP	-1	-0.770	-0.840	78.548	0.037	0.037	0.000	0.000	0.000	0.000
272	A	533	LYS	1	0.831	0.906	81.276	-0.033	-0.033	0.000	0.000	0.000	0.000
273	A	534	LEU	0	0.025	0.019	82.097	0.001	0.001	0.000	0.000	0.000	0.000
274	A	535	ARG	1	0.929	0.952	85.322	-0.033	-0.033	0.000	0.000	0.000	0.000
275	A	536	ASN	0	-0.017	-0.015	86.314	0.000	0.000	0.000	0.000	0.000	0.000
276	A	537	VAL	0	0.032	0.007	85.804	0.000	0.000	0.000	0.000	0.000	0.000
277	A	538	GLU	-1	-0.922	-0.967	87.982	0.030	0.030	0.000	0.000	0.000	0.000
278	A	539	ARG	1	0.816	0.911	90.011	-0.025	-0.025	0.000	0.000	0.000	0.000
279	A	540	GLU	-1	-0.747	-0.891	86.762	0.029	0.029	0.000	0.000	0.000	0.000
280	A	541	TYR	0	0.043	0.043	88.912	0.000	0.000	0.000	0.000	0.000	0.000
281	A	542	THR	0	0.001	-0.010	84.117	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	543	ARG	1	0.798	0.889	82.418	-0.033	-0.033	0.000	0.000	0.000	0.000
283	A	544	GLU	-1	-0.726	-0.848	87.158	0.024	0.024	0.000	0.000	0.000	0.000
284	A	545	LYS	1	0.882	0.971	88.070	-0.026	-0.026	0.000	0.000	0.000	0.000
285	A	546	TYR	0	0.005	-0.014	84.124	0.000	0.000	0.000	0.000	0.000	0.000
286	A	547	VAL	0	0.025	0.015	87.537	0.000	0.000	0.000	0.000	0.000	0.000
287	A	548	ASN	0	-0.012	-0.028	90.049	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	549	SER	0	-0.078	-0.024	87.682	0.000	0.000	0.000	0.000	0.000	0.000
289	A	550	MET	0	-0.014	0.004	85.548	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	551	LYS	1	0.837	0.923	89.887	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	552	PHE	0	0.041	0.034	87.986	0.000	0.000	0.000	0.000	0.000	0.000
292	A	553	PRO	0	-0.014	0.001	93.779	0.000	0.000	0.000	0.000	0.000	0.000
293	A	554	ILE	0	-0.029	-0.030	94.206	0.001	0.001	0.000	0.000	0.000	0.000
294	A	555	ASN	0	-0.011	-0.012	97.185	0.000	0.000	0.000	0.000	0.000	0.000
295	A	556	PRO	0	0.083	0.038	100.384	0.000	0.000	0.000	0.000	0.000	0.000
296	A	557	GLN	0	-0.076	-0.040	101.296	0.000	0.000	0.000	0.000	0.000	0.000
297	A	558	ASN	0	-0.016	0.014	98.266	0.000	0.000	0.000	0.000	0.000	0.000
298	A	559	SER	0	0.001	-0.009	95.424	0.000	0.000	0.000	0.000	0.000	0.000
299	A	560	HIS	0	-0.032	-0.013	90.986	0.000	0.000	0.000	0.000	0.000	0.000
300	A	561	TYR	0	0.028	0.011	88.982	0.000	0.000	0.000	0.000	0.000	0.000
301	A	562	ASP	-1	-0.878	-0.931	92.767	0.025	0.025	0.000	0.000	0.000	0.000
302	A	563	ARG	1	0.869	0.912	89.478	-0.029	-0.029	0.000	0.000	0.000	0.000
303	A	564	ILE	0	0.026	0.046	86.038	0.000	0.000	0.000	0.000	0.000	0.000
304	A	565	GLN	0	-0.021	-0.033	85.751	0.001	0.001	0.000	0.000	0.000	0.000
305	A	566	SER	0	0.046	0.034	82.429	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	567	ALA	0	0.038	0.026	80.785	0.001	0.001	0.000	0.000	0.000	0.000
307	A	568	ASP	-1	-0.890	-0.916	78.053	0.031	0.031	0.000	0.000	0.000	0.000
308	A	569	PHE	0	0.046	0.022	76.513	0.001	0.001	0.000	0.000	0.000	0.000
309	A	570	ASP	-1	-0.878	-0.938	71.689	0.038	0.038	0.000	0.000	0.000	0.000
310	A	571	LEU	0	-0.011	-0.016	69.640	0.000	0.000	0.000	0.000	0.000	0.000
311	A	572	SER	0	-0.004	-0.008	67.031	0.000	0.000	0.000	0.000	0.000	0.000
312	A	573	PHE	0	0.015	0.014	64.662	0.000	0.000	0.000	0.000	0.000	0.000
313	A	574	GLY	0	0.002	-0.002	61.950	0.000	0.000	0.000	0.000	0.000	0.000
314	A	575	TRP	0	-0.074	-0.042	53.877	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	576	ASN	0	-0.040	-0.030	55.033	0.000	0.000	0.000	0.000	0.000	0.000
316	A	577	TYR	0	0.044	0.040	47.517	0.002	0.002	0.000	0.000	0.000	0.000
317	A	578	ASN	0	-0.012	-0.034	47.754	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	579	ASN	0	-0.073	-0.009	44.275	0.005	0.005	0.000	0.000	0.000	0.000
319	A	580	LEU	0	-0.033	-0.019	45.826	0.003	0.003	0.000	0.000	0.000	0.000
320	A	581	ASN	0	0.074	0.045	40.414	0.000	0.000	0.000	0.000	0.000	0.000
321	A	582	ARG	1	0.849	0.910	41.514	-0.114	-0.114	0.000	0.000	0.000	0.000
322	A	583	GLY	0	0.042	0.042	43.939	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	584	TYR	0	0.013	-0.002	45.648	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	585	PHE	0	-0.008	-0.026	46.419	0.006	0.006	0.000	0.000	0.000	0.000
325	A	586	PRO	0	0.049	0.048	45.512	0.005	0.005	0.000	0.000	0.000	0.000
326	A	587	THR	0	0.008	-0.012	41.491	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	588	ALA	0	-0.012	-0.006	42.397	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	589	GLY	0	0.065	0.046	44.488	0.002	0.002	0.000	0.000	0.000	0.000
329	A	590	SER	0	-0.015	-0.040	45.956	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	591	SER	0	0.024	0.029	49.424	0.002	0.002	0.000	0.000	0.000	0.000
331	A	592	ALA	0	0.003	-0.019	52.137	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	593	ASN	0	0.009	0.014	55.524	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	594	ILE	0	0.017	0.025	58.490	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	595	SER	0	0.004	0.000	61.385	0.000	0.000	0.000	0.000	0.000	0.000
335	A	596	GLY	0	0.001	-0.010	64.142	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	597	LYS	1	0.862	0.942	67.709	-0.038	-0.038	0.000	0.000	0.000	0.000
337	A	598	LEU	0	0.017	0.005	70.688	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	599	THR	0	0.017	0.030	73.909	0.000	0.000	0.000	0.000	0.000	0.000
339	A	600	LEU	0	0.010	-0.007	74.219	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	601	PRO	0	0.028	0.001	78.147	0.000	0.000	0.000	0.000	0.000	0.000
341	A	602	GLY	0	-0.005	-0.005	81.200	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	603	SER	0	-0.037	-0.009	79.663	0.001	0.001	0.000	0.000	0.000	0.000
343	A	604	ASP	-1	-0.802	-0.903	82.023	0.027	0.027	0.000	0.000	0.000	0.000
344	A	605	ASN	0	-0.034	-0.064	81.254	0.000	0.000	0.000	0.000	0.000	0.000
345	A	606	LYS	1	0.819	0.929	80.880	-0.027	-0.027	0.000	0.000	0.000	0.000
346	A	607	TYR	0	-0.012	-0.013	75.253	0.000	0.000	0.000	0.000	0.000	0.000
347	A	608	TYR	0	-0.013	-0.013	73.645	0.000	0.000	0.000	0.000	0.000	0.000
348	A	609	GLN	0	-0.010	-0.014	71.231	0.000	0.000	0.000	0.000	0.000	0.000
349	A	610	VAL	0	0.025	0.020	67.143	0.000	0.000	0.000	0.000	0.000	0.000
350	A	611	GLY	0	0.023	0.018	65.895	0.000	0.000	0.000	0.000	0.000	0.000
351	A	612	THR	0	-0.033	-0.026	60.828	0.000	0.000	0.000	0.000	0.000	0.000
352	A	613	ASN	0	-0.030	-0.009	59.550	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	614	PHE	0	0.044	0.023	52.984	0.001	0.001	0.000	0.000	0.000	0.000
354	A	615	SER	0	-0.056	-0.031	53.578	0.001	0.001	0.000	0.000	0.000	0.000
355	A	616	GLY	0	0.062	0.022	50.725	0.001	0.001	0.000	0.000	0.000	0.000
356	A	617	TYR	0	-0.045	-0.021	47.483	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	618	ILE	0	0.047	0.019	46.394	0.001	0.001	0.000	0.000	0.000	0.000
358	A	619	PRO	0	0.014	0.031	42.143	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	620	LEU	0	-0.018	-0.018	43.851	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	621	ASN	0	-0.070	-0.034	40.187	0.004	0.004	0.000	0.000	0.000	0.000
361	A	622	SER	0	0.073	0.034	34.954	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	623	GLU	-1	-0.904	-0.968	35.671	0.159	0.159	0.000	0.000	0.000	0.000
363	A	624	HIS	0	0.000	-0.012	37.969	0.000	0.000	0.000	0.000	0.000	0.000
364	A	625	LYS	1	0.873	0.946	39.353	-0.143	-0.143	0.000	0.000	0.000	0.000
365	A	626	TRP	0	-0.003	0.011	43.121	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	627	VAL	0	-0.011	-0.001	44.915	0.000	0.000	0.000	0.000	0.000	0.000
367	A	628	ILE	0	-0.004	0.000	47.174	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	629	ALA	0	-0.001	-0.002	50.133	0.001	0.001	0.000	0.000	0.000	0.000
369	A	630	THR	0	-0.023	-0.007	52.324	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	631	LYS	1	0.914	0.938	54.941	-0.067	-0.067	0.000	0.000	0.000	0.000
371	A	632	GLY	0	0.001	0.004	57.679	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	633	GLY	0	-0.002	0.002	60.567	0.001	0.001	0.000	0.000	0.000	0.000
373	A	634	LEU	0	-0.016	-0.003	63.221	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	635	ALA	0	0.021	0.013	66.174	0.001	0.001	0.000	0.000	0.000	0.000
375	A	636	TYR	0	0.013	0.012	68.841	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	637	THR	0	0.020	0.009	71.949	0.001	0.001	0.000	0.000	0.000	0.000
377	A	638	ASN	0	-0.016	-0.013	74.752	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	639	SER	0	0.034	-0.006	77.783	0.001	0.001	0.000	0.000	0.000	0.000
379	A	640	PHE	0	-0.008	-0.003	78.391	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	641	GLY	0	0.028	0.008	82.870	0.000	0.000	0.000	0.000	0.000	0.000
381	A	642	GLY	0	-0.024	-0.008	85.928	0.000	0.000	0.000	0.000	0.000	0.000
382	A	643	LYS	1	0.852	0.930	84.507	-0.026	-0.026	0.000	0.000	0.000	0.000
383	A	644	GLU	-1	-0.842	-0.893	84.145	0.027	0.027	0.000	0.000	0.000	0.000
384	A	645	VAL	0	-0.019	-0.014	78.134	0.000	0.000	0.000	0.000	0.000	0.000
385	A	646	PRO	0	0.051	0.025	79.437	0.000	0.000	0.000	0.000	0.000	0.000
386	A	647	PHE	0	0.038	0.003	79.929	0.001	0.001	0.000	0.000	0.000	0.000
387	A	648	TYR	0	-0.092	-0.065	78.121	0.000	0.000	0.000	0.000	0.000	0.000
388	A	649	GLN	0	-0.034	-0.013	73.902	0.001	0.001	0.000	0.000	0.000	0.000
389	A	650	LEU	0	-0.105	-0.035	75.535	0.000	0.000	0.000	0.000	0.000	0.000
390	A	651	TYR	0	-0.006	-0.013	70.667	0.002	0.002	0.000	0.000	0.000	0.000
391	A	652	SER	0	0.002	-0.007	72.494	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	653	ALA	0	0.037	0.016	69.481	0.001	0.001	0.000	0.000	0.000	0.000
393	A	654	GLY	0	-0.036	-0.022	69.112	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	655	GLY	0	-0.002	0.011	67.856	0.001	0.001	0.000	0.000	0.000	0.000
395	A	656	MET	0	0.023	0.000	61.748	0.000	0.000	0.000	0.000	0.000	0.000
396	A	657	GLY	0	-0.002	0.013	61.722	0.000	0.000	0.000	0.000	0.000	0.000
397	A	658	SER	0	-0.044	-0.028	62.775	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	659	LEU	0	-0.047	-0.025	65.325	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	660	ARG	1	0.886	0.920	58.001	-0.064	-0.064	0.000	0.000	0.000	0.000
400	A	661	GLY	0	-0.014	0.013	65.779	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	662	PHE	0	-0.033	-0.029	68.510	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	663	ALA	0	0.058	0.038	70.108	0.002	0.002	0.000	0.000	0.000	0.000
403	A	664	GLY	0	0.011	0.008	70.691	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	665	GLY	0	0.015	-0.002	71.486	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	666	SER	0	-0.026	-0.022	73.346	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	667	ILE	0	-0.050	-0.029	72.209	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	668	GLY	0	0.071	0.017	74.684	0.001	0.001	0.000	0.000	0.000	0.000
408	A	669	PRO	0	-0.085	-0.040	77.179	0.000	0.000	0.000	0.000	0.000	0.000
409	A	670	LYS	1	0.836	0.925	79.746	-0.034	-0.034	0.000	0.000	0.000	0.000
410	A	671	ALA	0	-0.010	0.020	83.399	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	672	ILE	0	-0.054	-0.040	85.974	0.000	0.000	0.000	0.000	0.000	0.000
412	A	673	TYR	0	0.065	0.025	86.379	0.000	0.000	0.000	0.000	0.000	0.000
413	A	674	TYR	0	-0.097	-0.053	91.894	0.000	0.000	0.000	0.000	0.000	0.000
414	A	675	ARG	1	0.807	0.906	95.579	-0.023	-0.023	0.000	0.000	0.000	0.000
415	A	676	GLU	-1	-0.779	-0.880	98.298	0.022	0.022	0.000	0.000	0.000	0.000
416	A	677	ASP	-1	-0.775	-0.877	101.221	0.022	0.022	0.000	0.000	0.000	0.000
417	A	678	GLY	0	-0.001	0.006	98.043	0.000	0.000	0.000	0.000	0.000	0.000
418	A	679	PHE	0	0.004	-0.020	92.971	0.000	0.000	0.000	0.000	0.000	0.000
419	A	680	LYS	1	0.890	0.944	94.780	-0.023	-0.023	0.000	0.000	0.000	0.000
420	A	681	ALA	0	0.007	0.006	93.673	0.000	0.000	0.000	0.000	0.000	0.000
421	A	682	PRO	0	-0.040	-0.013	89.602	0.001	0.001	0.000	0.000	0.000	0.000
422	A	683	SER	0	0.023	-0.003	86.807	0.000	0.000	0.000	0.000	0.000	0.000
423	A	684	GLN	0	-0.006	0.001	82.474	0.000	0.000	0.000	0.000	0.000	0.000
424	A	685	ASP	-1	-0.746	-0.860	82.326	0.034	0.034	0.000	0.000	0.000	0.000
425	A	686	VAL	0	-0.024	-0.007	77.010	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	687	ILE	0	-0.046	-0.019	80.201	0.000	0.000	0.000	0.000	0.000	0.000
427	A	688	GLY	0	0.031	0.027	77.664	0.000	0.000	0.000	0.000	0.000	0.000
428	A	689	GLY	0	-0.029	-0.035	76.724	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	690	ASN	0	-0.011	-0.011	76.027	0.001	0.001	0.000	0.000	0.000	0.000
430	A	691	ALA	0	0.012	0.007	73.123	0.000	0.000	0.000	0.000	0.000	0.000
431	A	692	MET	0	0.000	0.016	67.943	0.000	0.000	0.000	0.000	0.000	0.000
432	A	693	VAL	0	-0.003	-0.001	66.312	0.000	0.000	0.000	0.000	0.000	0.000
433	A	694	ASN	0	-0.026	-0.021	63.389	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	695	ALA	0	0.004	0.003	61.676	0.000	0.000	0.000	0.000	0.000	0.000
435	A	696	SER	0	-0.042	-0.041	59.471	0.000	0.000	0.000	0.000	0.000	0.000
436	A	697	LEU	0	0.018	0.018	55.393	0.001	0.001	0.000	0.000	0.000	0.000
437	A	698	GLU	-1	-0.824	-0.911	54.073	0.069	0.069	0.000	0.000	0.000	0.000
438	A	699	LEU	0	0.011	0.011	49.750	0.002	0.002	0.000	0.000	0.000	0.000
439	A	700	ILE	0	-0.011	-0.011	48.040	0.000	0.000	0.000	0.000	0.000	0.000
440	A	701	ILE	0	-0.009	0.007	48.271	0.002	0.002	0.000	0.000	0.000	0.000
441	A	702	PRO	0	0.055	0.018	44.653	0.001	0.001	0.000	0.000	0.000	0.000
442	A	703	ALA	0	-0.014	0.003	46.863	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	704	PRO	0	0.052	0.024	47.764	0.004	0.004	0.000	0.000	0.000	0.000
444	A	705	PHE	0	-0.006	-0.003	48.876	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	706	ILE	0	-0.037	-0.016	47.274	0.003	0.003	0.000	0.000	0.000	0.000
446	A	707	SER	0	-0.038	0.007	43.071	0.005	0.005	0.000	0.000	0.000	0.000
447	A	708	ASP	-1	-0.837	-0.940	38.533	0.151	0.151	0.000	0.000	0.000	0.000
448	A	709	LYS	1	0.929	0.955	37.949	-0.163	-0.163	0.000	0.000	0.000	0.000
449	A	710	TYR	0	-0.011	-0.026	40.546	0.002	0.002	0.000	0.000	0.000	0.000
450	A	711	GLN	0	0.034	0.045	42.366	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	712	HIS	0	0.031	0.021	40.938	0.001	0.001	0.000	0.000	0.000	0.000
452	A	713	ASN	0	0.007	-0.005	44.392	0.001	0.001	0.000	0.000	0.000	0.000
453	A	714	VAL	0	0.016	0.000	47.380	-0.005	-0.005	0.000	0.000	0.000	0.000
454	A	715	ARG	1	0.865	0.938	46.483	-0.092	-0.092	0.000	0.000	0.000	0.000
455	A	716	THR	0	-0.003	0.003	50.278	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	717	SER	0	-0.035	-0.036	51.440	0.002	0.002	0.000	0.000	0.000	0.000
457	A	718	VAL	0	0.001	0.001	53.920	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	719	PHE	0	-0.002	-0.004	56.300	0.001	0.001	0.000	0.000	0.000	0.000
459	A	720	VAL	0	-0.009	-0.015	58.750	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	721	ASP	-1	-0.762	-0.811	61.463	0.058	0.058	0.000	0.000	0.000	0.000
461	A	722	ALA	0	0.012	-0.016	63.618	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	723	ALA	0	0.018	0.014	66.061	0.001	0.001	0.000	0.000	0.000	0.000
463	A	724	THR	0	-0.072	-0.038	68.721	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	725	VAL	0	0.022	0.016	71.872	0.000	0.000	0.000	0.000	0.000	0.000
465	A	726	TRP	0	-0.012	-0.001	71.852	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	727	ASN	0	0.060	0.017	77.144	0.000	0.000	0.000	0.000	0.000	0.000
467	A	728	THR	0	0.024	0.008	77.231	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	729	LYS	1	0.858	0.922	80.094	-0.029	-0.029	0.000	0.000	0.000	0.000
469	A	730	TRP	0	0.013	0.009	83.171	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	731	LYS	1	0.969	0.974	82.399	-0.026	-0.026	0.000	0.000	0.000	0.000
471	A	732	GLN	0	-0.030	-0.024	86.543	0.000	0.000	0.000	0.000	0.000	0.000
472	A	733	SER	0	-0.009	-0.005	88.577	0.000	0.000	0.000	0.000	0.000	0.000
473	A	734	LYS	1	0.850	0.942	86.053	-0.026	-0.026	0.000	0.000	0.000	0.000
474	A	735	ALA	0	-0.001	-0.005	89.497	0.000	0.000	0.000	0.000	0.000	0.000
475	A	736	ASP	-1	-0.874	-0.928	93.042	0.022	0.022	0.000	0.000	0.000	0.000
476	A	737	TYR	0	-0.104	-0.085	90.708	0.000	0.000	0.000	0.000	0.000	0.000
477	A	738	PRO	0	0.012	0.008	90.725	0.001	0.001	0.000	0.000	0.000	0.000
478	A	739	ASN	0	-0.026	-0.019	91.320	0.000	0.000	0.000	0.000	0.000	0.000
479	A	740	LEU	0	-0.024	0.008	87.943	0.001	0.001	0.000	0.000	0.000	0.000
480	A	741	PRO	0	-0.009	-0.013	83.525	0.000	0.000	0.000	0.000	0.000	0.000
481	A	742	ASP	-1	-0.762	-0.862	83.042	0.027	0.027	0.000	0.000	0.000	0.000
482	A	743	PHE	0	0.024	-0.005	81.533	0.001	0.001	0.000	0.000	0.000	0.000
483	A	744	GLY	0	0.050	0.030	80.511	0.001	0.001	0.000	0.000	0.000	0.000
484	A	745	ASP	-1	-0.893	-0.925	78.817	0.031	0.031	0.000	0.000	0.000	0.000
485	A	746	TYR	0	0.048	0.018	72.238	0.000	0.000	0.000	0.000	0.000	0.000
486	A	747	LYS	1	0.906	0.929	74.288	-0.029	-0.029	0.000	0.000	0.000	0.000
487	A	748	ARG	1	0.839	0.963	75.487	-0.032	-0.032	0.000	0.000	0.000	0.000
488	A	749	VAL	0	0.031	0.003	69.711	0.001	0.001	0.000	0.000	0.000	0.000
489	A	750	ARG	1	0.782	0.893	71.644	-0.038	-0.038	0.000	0.000	0.000	0.000
490	A	751	ALA	0	0.038	0.007	67.030	0.001	0.001	0.000	0.000	0.000	0.000
491	A	752	SER	0	-0.048	-0.040	66.225	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	753	ALA	0	0.033	0.020	62.795	0.001	0.001	0.000	0.000	0.000	0.000
493	A	754	GLY	0	0.007	0.003	61.616	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	755	ILE	0	0.003	0.022	57.152	0.001	0.001	0.000	0.000	0.000	0.000
495	A	756	ALA	0	0.014	0.000	57.175	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	757	LEU	0	-0.005	0.018	54.108	0.003	0.003	0.000	0.000	0.000	0.000
497	A	758	GLN	0	-0.005	-0.003	52.707	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	759	TRP	0	0.022	-0.010	50.721	0.005	0.005	0.000	0.000	0.000	0.000
499	A	760	GLN	0	0.009	0.018	49.453	-0.006	-0.006	0.000	0.000	0.000	0.000
500	A	761	SER	0	-0.012	-0.013	50.309	0.005	0.005	0.000	0.000	0.000	0.000
501	A	762	PRO	0	0.009	-0.019	50.023	0.000	0.000	0.000	0.000	0.000	0.000
502	A	763	ILE	0	0.014	0.022	51.921	0.000	0.000	0.000	0.000	0.000	0.000
503	A	764	GLY	0	0.039	0.036	54.366	-0.003	-0.003	0.000	0.000	0.000	0.000
504	A	765	PRO	0	-0.049	-0.006	54.438	0.002	0.002	0.000	0.000	0.000	0.000
505	A	766	LEU	0	-0.004	0.004	55.621	-0.004	-0.004	0.000	0.000	0.000	0.000
506	A	767	SER	0	-0.058	-0.030	56.173	0.002	0.002	0.000	0.000	0.000	0.000
507	A	768	PHE	0	0.012	-0.010	57.947	-0.003	-0.003	0.000	0.000	0.000	0.000
508	A	769	SER	0	0.053	0.015	59.453	0.001	0.001	0.000	0.000	0.000	0.000
509	A	770	TYR	0	-0.024	-0.001	61.845	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	771	ALA	0	0.003	0.005	63.278	0.001	0.001	0.000	0.000	0.000	0.000
511	A	772	LYS	1	0.964	0.987	65.510	-0.048	-0.048	0.000	0.000	0.000	0.000
512	A	773	PRO	0	0.009	-0.007	67.457	0.001	0.001	0.000	0.000	0.000	0.000
513	A	774	ILE	0	-0.054	-0.031	66.203	0.000	0.000	0.000	0.000	0.000	0.000
514	A	775	LYS	1	0.918	0.969	70.039	-0.037	-0.037	0.000	0.000	0.000	0.000
515	A	776	LYS	1	0.982	0.997	72.738	-0.038	-0.038	0.000	0.000	0.000	0.000
516	A	777	TYR	0	-0.045	-0.024	75.349	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	778	ALA	0	0.011	-0.004	78.840	0.001	0.001	0.000	0.000	0.000	0.000
518	A	779	GLY	0	0.014	0.000	81.808	0.000	0.000	0.000	0.000	0.000	0.000
519	A	780	ASP	-1	-0.798	-0.889	76.171	0.038	0.038	0.000	0.000	0.000	0.000
520	A	781	GLU	-1	-0.840	-0.942	76.148	0.041	0.041	0.000	0.000	0.000	0.000
521	A	782	ILE	0	-0.080	-0.040	72.375	0.001	0.001	0.000	0.000	0.000	0.000
522	A	783	GLU	-1	-0.819	-0.899	70.282	0.049	0.049	0.000	0.000	0.000	0.000
523	A	784	GLN	0	-0.008	-0.016	68.801	0.001	0.001	0.000	0.000	0.000	0.000
524	A	785	PHE	0	-0.007	0.002	63.270	0.002	0.002	0.000	0.000	0.000	0.000
525	A	786	GLN	0	-0.054	-0.046	65.269	0.000	0.000	0.000	0.000	0.000	0.000
526	A	787	PHE	0	0.025	-0.013	62.749	0.002	0.002	0.000	0.000	0.000	0.000
527	A	788	THR	0	0.009	0.008	60.383	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	789	VAL	0	0.008	-0.002	60.433	0.003	0.003	0.000	0.000	0.000	0.000
529	A	790	GLY	0	0.027	0.019	59.586	-0.003	-0.003	0.000	0.000	0.000	0.000
530	A	791	SER	0	-0.045	-0.024	58.083	0.003	0.003	0.000	0.000	0.000	0.000
531	A	792	THR	0	0.044	0.009	56.141	-0.003	-0.003	0.000	0.000	0.000	0.000
532	A	793	PHE	0	-0.020	-0.003	57.057	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:262:TYR)