FMO DATABASE

FMODB ID: NN5KQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9336745.535731
FMO2-HF: Nuclear repulsion	9130389.841875
FMO2-HF: Total energy	-206355.693857
FMO2-MP2: Total energy	-206966.542404

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.
-18.165	-12.104	1.237	-3.072	-4.225	-0.014

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 : -0.036 / q_NPA : -0.030

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	0.016	-0.003	3.845	-0.093	1.444	-0.015	-0.825	-0.696	0.005
4	A	265	SER	0	-0.013	0.020	7.017	-0.051	-0.051	0.000	0.000	0.000	0.000
5	A	266	GLU	-1	-0.804	-0.888	10.088	-0.210	-0.210	0.000	0.000	0.000	0.000
6	A	267	MET	0	0.015	0.007	12.649	0.081	0.081	0.000	0.000	0.000	0.000
7	A	268	ARG	1	0.815	0.880	15.335	0.302	0.302	0.000	0.000	0.000	0.000
8	A	269	ILE	0	-0.055	-0.013	18.199	0.015	0.015	0.000	0.000	0.000	0.000
9	A	270	ILE	0	0.016	0.025	18.923	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	271	GLY	0	0.014	-0.007	21.472	0.032	0.032	0.000	0.000	0.000	0.000
11	A	272	ASP	-1	-0.838	-0.884	24.395	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	273	THR	0	0.005	-0.036	28.127	0.015	0.015	0.000	0.000	0.000	0.000
13	A	274	GLN	0	-0.072	-0.030	30.696	0.003	0.003	0.000	0.000	0.000	0.000
14	A	275	LYS	1	0.922	0.944	32.299	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	276	LEU	0	0.064	0.042	28.653	0.004	0.004	0.000	0.000	0.000	0.000
16	A	277	ASP	-1	-0.925	-0.965	26.594	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	278	ASN	0	0.012	0.005	26.906	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	279	GLU	-1	-0.909	-0.957	27.876	0.037	0.037	0.000	0.000	0.000	0.000
19	A	280	LEU	0	-0.026	0.007	23.109	0.014	0.014	0.000	0.000	0.000	0.000
20	A	281	ASN	0	0.026	0.002	22.417	0.008	0.008	0.000	0.000	0.000	0.000
21	A	282	GLN	0	-0.116	-0.022	22.697	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	283	LEU	0	0.043	-0.018	21.899	0.005	0.005	0.000	0.000	0.000	0.000
23	A	284	LEU	0	0.003	-0.014	21.003	0.005	0.005	0.000	0.000	0.000	0.000
24	A	285	THR	0	-0.011	0.006	18.480	0.039	0.039	0.000	0.000	0.000	0.000
25	A	286	HIS	0	-0.045	-0.016	15.628	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	287	PHE	0	0.015	0.011	15.752	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	288	LYS	1	0.903	0.944	13.423	0.277	0.277	0.000	0.000	0.000	0.000
28	A	289	ALA	0	-0.007	-0.003	12.911	0.010	0.010	0.000	0.000	0.000	0.000
29	A	290	GLY	0	0.011	0.016	9.599	0.100	0.100	0.000	0.000	0.000	0.000
30	A	291	GLN	0	-0.065	-0.045	8.107	-0.085	-0.085	0.000	0.000	0.000	0.000
31	A	292	LEU	0	0.035	0.020	6.562	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	293	PHE	0	0.067	0.023	5.788	-0.201	-0.201	0.000	0.000	0.000	0.000
33	A	294	ARG	1	0.811	0.866	7.081	-0.637	-0.637	0.000	0.000	0.000	0.000
34	A	295	LYS	1	0.981	0.994	9.626	-1.317	-1.317	0.000	0.000	0.000	0.000
35	A	296	THR	0	0.030	-0.005	11.913	-0.112	-0.112	0.000	0.000	0.000	0.000
36	A	297	GLU	-1	-0.825	-0.867	12.689	0.788	0.788	0.000	0.000	0.000	0.000
37	A	298	LEU	0	0.018	0.010	11.581	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	299	SER	0	0.001	0.000	14.581	-0.061	-0.061	0.000	0.000	0.000	0.000
39	A	300	ILE	0	0.058	0.024	17.204	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	301	ILE	0	-0.020	-0.003	14.519	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	302	GLU	-1	-0.821	-0.915	18.203	0.358	0.358	0.000	0.000	0.000	0.000
42	A	303	GLU	-1	-0.923	-0.991	20.410	0.306	0.306	0.000	0.000	0.000	0.000
43	A	304	GLN	0	-0.050	-0.034	21.577	-0.048	-0.048	0.000	0.000	0.000	0.000
44	A	305	ILE	0	0.025	0.020	20.309	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	306	LYS	1	0.848	0.945	22.417	-0.324	-0.324	0.000	0.000	0.000	0.000
46	A	307	GLN	0	-0.045	-0.024	26.697	0.000	0.000	0.000	0.000	0.000	0.000
47	A	308	ILE	0	-0.019	-0.007	25.591	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	309	LEU	0	-0.004	-0.002	27.387	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	310	GLY	0	0.064	0.042	30.638	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	311	ASP	-1	-0.867	-0.905	32.648	0.110	0.110	0.000	0.000	0.000	0.000
51	A	312	ARG	1	0.874	0.924	32.851	-0.075	-0.075	0.000	0.000	0.000	0.000
52	A	313	GLY	0	0.003	0.015	35.567	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	314	TYR	0	-0.037	-0.003	32.591	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	315	GLY	0	0.016	0.016	32.696	0.009	0.009	0.000	0.000	0.000	0.000
55	A	316	SER	0	-0.060	-0.046	31.807	0.008	0.008	0.000	0.000	0.000	0.000
56	A	317	ALA	0	0.045	0.022	28.045	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	318	LYS	1	0.888	0.943	25.735	-0.120	-0.120	0.000	0.000	0.000	0.000
58	A	319	VAL	0	0.005	0.010	20.503	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	320	ASP	-1	-0.884	-0.941	20.132	0.243	0.243	0.000	0.000	0.000	0.000
60	A	321	LEU	0	-0.030	-0.012	14.219	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	322	TYR	0	0.017	-0.001	14.150	0.036	0.036	0.000	0.000	0.000	0.000
62	A	323	PRO	0	-0.007	0.005	9.507	-0.160	-0.160	0.000	0.000	0.000	0.000
63	A	324	LYS	1	0.825	0.921	10.639	0.065	0.065	0.000	0.000	0.000	0.000
64	A	325	PHE	0	-0.003	-0.010	5.268	0.202	0.202	0.000	0.000	0.000	0.000
65	A	326	ASN	0	0.009	0.007	6.444	0.070	0.070	0.000	0.000	0.000	0.000
66	A	327	GLU	-1	-0.945	-0.967	5.848	-2.560	-2.560	0.000	0.000	0.000	0.000
67	A	328	GLU	-1	-0.955	-0.974	7.111	-2.466	-2.466	0.000	0.000	0.000	0.000
68	A	329	ASP	-1	-0.901	-0.960	7.043	-2.360	-2.360	0.000	0.000	0.000	0.000
69	A	330	HIS	0	-0.067	-0.024	2.314	-7.013	-4.148	1.189	-1.296	-2.758	-0.012
70	A	331	THR	0	-0.014	-0.003	3.276	-3.499	-2.116	0.061	-0.904	-0.540	-0.007
71	A	332	VAL	0	-0.039	-0.025	3.748	0.701	0.977	0.002	-0.047	-0.231	0.000
72	A	333	GLN	0	0.070	0.031	6.294	0.018	0.018	0.000	0.000	0.000	0.000
73	A	334	ILE	0	-0.005	-0.023	9.296	0.183	0.183	0.000	0.000	0.000	0.000
74	A	335	ASN	0	-0.013	-0.018	11.720	-0.133	-0.133	0.000	0.000	0.000	0.000
75	A	336	PHE	0	0.025	0.010	15.371	0.073	0.073	0.000	0.000	0.000	0.000
76	A	337	ILE	0	-0.001	0.006	18.177	-0.049	-0.049	0.000	0.000	0.000	0.000
77	A	338	VAL	0	0.004	0.003	20.995	0.027	0.027	0.000	0.000	0.000	0.000
78	A	339	ASP	-1	-0.883	-0.941	24.228	0.058	0.058	0.000	0.000	0.000	0.000
79	A	340	ALA	0	0.021	0.009	27.487	0.016	0.016	0.000	0.000	0.000	0.000
80	A	341	GLY	0	0.020	0.023	29.902	0.001	0.001	0.000	0.000	0.000	0.000
81	A	342	ARG	1	0.843	0.906	32.989	-0.064	-0.064	0.000	0.000	0.000	0.000
82	A	343	ARG	1	0.947	0.976	36.176	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	344	ILE	0	-0.024	-0.014	36.279	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	345	TYR	0	-0.018	-0.002	40.019	0.002	0.002	0.000	0.000	0.000	0.000
85	A	346	VAL	0	0.008	0.011	42.617	0.001	0.001	0.000	0.000	0.000	0.000
86	A	347	ARG	1	0.806	0.887	45.133	-0.053	-0.053	0.000	0.000	0.000	0.000
87	A	348	LYN	0	-0.027	-0.046	48.849	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	349	ILE	0	0.008	0.033	46.574	0.003	0.003	0.000	0.000	0.000	0.000
89	A	350	ARG	1	0.905	0.947	48.837	-0.064	-0.064	0.000	0.000	0.000	0.000
90	A	351	PHE	0	0.031	0.009	48.467	0.004	0.004	0.000	0.000	0.000	0.000
91	A	352	GLU	-1	-0.904	-0.954	50.609	0.071	0.071	0.000	0.000	0.000	0.000
92	A	353	GLY	0	0.029	0.013	51.651	0.004	0.004	0.000	0.000	0.000	0.000
93	A	354	ASN	0	-0.053	-0.030	53.705	0.002	0.002	0.000	0.000	0.000	0.000
94	A	355	ASP	-1	-0.924	-0.956	55.229	0.064	0.064	0.000	0.000	0.000	0.000
95	A	356	VAL	0	-0.064	-0.037	58.057	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	357	THR	0	-0.062	-0.058	54.374	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	358	ALA	0	0.061	0.018	56.381	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	359	ASP	-1	-0.888	-0.931	55.102	0.061	0.061	0.000	0.000	0.000	0.000
99	A	360	SER	0	0.017	-0.007	54.424	0.002	0.002	0.000	0.000	0.000	0.000
100	A	361	THR	0	-0.021	-0.022	53.950	0.001	0.001	0.000	0.000	0.000	0.000
101	A	362	LEU	0	0.015	0.024	50.189	0.004	0.004	0.000	0.000	0.000	0.000
102	A	363	ARG	1	0.813	0.903	49.964	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	364	ARG	1	0.893	0.949	50.307	-0.075	-0.075	0.000	0.000	0.000	0.000
104	A	365	GLU	-1	-0.903	-0.967	46.426	0.088	0.088	0.000	0.000	0.000	0.000
105	A	366	MET	0	-0.082	-0.015	44.261	0.005	0.005	0.000	0.000	0.000	0.000
106	A	367	ARG	1	0.901	0.952	42.507	-0.084	-0.084	0.000	0.000	0.000	0.000
107	A	368	GLN	0	0.035	0.029	41.243	0.002	0.002	0.000	0.000	0.000	0.000
108	A	369	GLN	0	0.036	0.026	43.874	0.002	0.002	0.000	0.000	0.000	0.000
109	A	370	GLU	-1	-0.897	-0.952	46.110	0.054	0.054	0.000	0.000	0.000	0.000
110	A	371	GLY	0	0.023	0.008	48.635	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	372	ALA	0	-0.027	-0.014	45.206	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	373	TRP	0	-0.091	-0.069	38.242	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	374	LEU	0	-0.010	0.001	37.536	0.003	0.003	0.000	0.000	0.000	0.000
114	A	375	SER	0	0.055	0.023	37.134	0.000	0.000	0.000	0.000	0.000	0.000
115	A	376	THR	0	-0.009	-0.004	33.606	0.000	0.000	0.000	0.000	0.000	0.000
116	A	377	SER	0	0.012	-0.023	33.828	0.008	0.008	0.000	0.000	0.000	0.000
117	A	378	ALA	0	0.029	0.013	35.556	0.003	0.003	0.000	0.000	0.000	0.000
118	A	379	VAL	0	0.009	0.004	38.526	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	380	SER	0	-0.012	-0.024	34.714	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	381	LEU	0	-0.001	-0.009	34.701	0.004	0.004	0.000	0.000	0.000	0.000
121	A	382	ALA	0	-0.008	0.010	38.457	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	383	LYS	1	0.951	0.980	38.384	-0.140	-0.140	0.000	0.000	0.000	0.000
123	A	384	SER	0	0.015	0.008	38.161	0.001	0.001	0.000	0.000	0.000	0.000
124	A	385	ARG	1	0.814	0.916	40.523	-0.104	-0.104	0.000	0.000	0.000	0.000
125	A	386	LEU	0	0.035	0.045	43.458	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	387	GLU	-1	-0.853	-0.906	40.570	0.137	0.137	0.000	0.000	0.000	0.000
127	A	388	ARG	1	0.913	0.952	38.986	-0.131	-0.131	0.000	0.000	0.000	0.000
128	A	389	THR	0	-0.028	-0.041	44.824	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	390	GLY	0	0.001	0.011	48.009	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	391	PHE	0	0.007	-0.011	49.576	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	392	TYR	0	0.002	-0.005	48.169	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	393	GLU	-1	-0.946	-0.971	48.086	0.109	0.109	0.000	0.000	0.000	0.000
133	A	394	THR	0	-0.056	-0.025	45.256	0.006	0.006	0.000	0.000	0.000	0.000
134	A	395	VAL	0	0.028	0.013	43.734	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	396	GLU	-1	-0.969	-0.976	42.263	0.119	0.119	0.000	0.000	0.000	0.000
136	A	397	MET	0	-0.039	-0.009	38.789	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	398	SER	0	0.006	0.006	41.739	0.004	0.004	0.000	0.000	0.000	0.000
138	A	399	MET	0	0.036	-0.008	37.628	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	400	PRO	0	-0.028	0.012	42.045	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	401	THR	0	0.034	-0.022	42.041	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	402	VAL	0	-0.023	0.032	44.981	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	403	LYS	1	0.964	1.061	47.329	-0.063	-0.063	0.000	0.000	0.000	0.000
143	A	404	ASN	0	-0.054	-0.049	49.771	0.000	0.000	0.000	0.000	0.000	0.000
144	A	405	THR	0	-0.022	-0.064	47.824	0.003	0.003	0.000	0.000	0.000	0.000
145	A	406	ASP	-1	-0.790	-0.879	43.394	0.047	0.047	0.000	0.000	0.000	0.000
146	A	407	ASP	-1	-0.963	-1.004	41.744	0.042	0.042	0.000	0.000	0.000	0.000
147	A	408	GLN	0	0.025	0.019	42.943	0.004	0.004	0.000	0.000	0.000	0.000
148	A	409	VAL	0	-0.027	-0.026	41.680	0.003	0.003	0.000	0.000	0.000	0.000
149	A	410	ASP	-1	-0.749	-0.845	44.990	0.054	0.054	0.000	0.000	0.000	0.000
150	A	411	ILE	0	0.000	-0.005	41.742	0.003	0.003	0.000	0.000	0.000	0.000
151	A	412	ILE	0	-0.065	-0.021	45.228	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	413	TYR	0	0.010	-0.024	42.226	0.006	0.006	0.000	0.000	0.000	0.000
153	A	414	LYS	1	0.979	0.996	46.606	-0.098	-0.098	0.000	0.000	0.000	0.000
154	A	415	ILE	0	0.005	0.000	47.361	0.006	0.006	0.000	0.000	0.000	0.000
155	A	416	LYS	1	0.930	0.981	49.388	-0.087	-0.087	0.000	0.000	0.000	0.000
156	A	417	GLU	-1	-0.751	-0.868	51.081	0.077	0.077	0.000	0.000	0.000	0.000
157	A	418	ARG	1	0.880	0.934	50.350	-0.095	-0.095	0.000	0.000	0.000	0.000
158	A	419	ASN	0	-0.003	-0.008	54.033	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	420	THR	0	0.012	0.017	54.077	0.002	0.002	0.000	0.000	0.000	0.000
160	A	421	GLY	0	0.042	0.037	56.345	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	422	SER	0	-0.072	-0.031	57.284	0.003	0.003	0.000	0.000	0.000	0.000
162	A	423	ILE	0	0.025	-0.002	59.005	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	424	ASN	0	-0.092	-0.037	59.019	0.002	0.002	0.000	0.000	0.000	0.000
164	A	425	PHE	0	0.056	0.012	60.789	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	426	GLY	0	0.042	0.041	60.764	0.004	0.004	0.000	0.000	0.000	0.000
166	A	427	VAL	0	-0.045	-0.024	62.310	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	428	GLY	0	0.017	-0.004	62.701	0.003	0.003	0.000	0.000	0.000	0.000
168	A	429	TYR	0	-0.028	-0.009	64.283	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	430	GLY	0	0.050	0.016	64.712	0.003	0.003	0.000	0.000	0.000	0.000
170	A	431	SER	0	-0.031	0.006	66.492	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	432	GLY	0	-0.003	0.011	68.193	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	433	SER	0	0.035	-0.002	67.406	0.001	0.001	0.000	0.000	0.000	0.000
173	A	434	GLY	0	0.018	0.036	69.790	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	435	LEU	0	-0.021	-0.025	68.546	0.002	0.002	0.000	0.000	0.000	0.000
175	A	436	SER	0	-0.009	0.002	66.207	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	437	TYR	0	0.011	0.008	66.316	0.002	0.002	0.000	0.000	0.000	0.000
177	A	438	ASN	0	0.002	-0.007	62.383	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	439	ALA	0	-0.008	0.006	64.866	0.002	0.002	0.000	0.000	0.000	0.000
179	A	440	GLY	0	0.063	0.024	64.019	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	441	ILE	0	-0.049	-0.015	63.367	0.002	0.002	0.000	0.000	0.000	0.000
181	A	442	THR	0	-0.013	-0.013	58.951	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	443	GLN	0	-0.006	0.012	59.884	0.001	0.001	0.000	0.000	0.000	0.000
183	A	444	ASP	-1	-0.820	-0.943	55.848	0.075	0.075	0.000	0.000	0.000	0.000
184	A	445	ASN	0	-0.009	-0.007	55.612	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	446	PHE	0	-0.003	0.053	57.586	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	447	LEU	0	-0.001	-0.035	61.339	0.000	0.000	0.000	0.000	0.000	0.000
187	A	448	GLY	0	0.038	0.019	58.470	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	449	MET	0	-0.035	-0.027	58.309	0.000	0.000	0.000	0.000	0.000	0.000
189	A	450	GLY	0	-0.020	-0.002	56.021	0.000	0.000	0.000	0.000	0.000	0.000
190	A	451	SER	0	-0.028	0.011	56.426	0.001	0.001	0.000	0.000	0.000	0.000
191	A	452	SER	0	-0.009	-0.010	58.034	0.001	0.001	0.000	0.000	0.000	0.000
192	A	453	LEU	0	-0.006	0.013	60.072	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	454	GLY	0	0.004	-0.002	62.856	0.002	0.002	0.000	0.000	0.000	0.000
194	A	455	LEU	0	-0.032	-0.010	64.222	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	456	ASN	0	0.004	-0.006	62.782	0.003	0.003	0.000	0.000	0.000	0.000
196	A	457	GLY	0	0.027	0.016	66.854	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	458	SER	0	-0.008	-0.001	67.101	0.001	0.001	0.000	0.000	0.000	0.000
198	A	459	ARG	1	0.879	0.950	69.066	-0.054	-0.054	0.000	0.000	0.000	0.000
199	A	460	ASN	0	-0.011	0.015	69.174	0.003	0.003	0.000	0.000	0.000	0.000
200	A	461	THR	0	-0.032	-0.060	71.458	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	462	ASP	-1	-0.848	-0.912	73.370	0.046	0.046	0.000	0.000	0.000	0.000
202	A	463	SER	0	0.021	0.009	72.691	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	464	THR	0	-0.028	0.010	73.011	0.001	0.001	0.000	0.000	0.000	0.000
204	A	465	ASN	0	0.017	-0.012	70.153	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	466	VAL	0	-0.021	-0.003	70.551	0.002	0.002	0.000	0.000	0.000	0.000
206	A	467	ASN	0	0.026	0.000	65.669	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	468	LEU	0	-0.007	0.005	68.343	0.001	0.001	0.000	0.000	0.000	0.000
208	A	469	SER	0	0.021	0.007	64.043	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	470	TYR	0	-0.061	-0.050	62.579	0.001	0.001	0.000	0.000	0.000	0.000
210	A	471	THR	0	0.017	0.004	58.546	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	472	GLU	-1	-0.873	-0.943	58.703	0.061	0.061	0.000	0.000	0.000	0.000
212	A	473	PRO	0	-0.018	-0.011	54.382	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	474	TYR	0	-0.041	-0.004	50.480	0.000	0.000	0.000	0.000	0.000	0.000
214	A	475	PHE	0	0.062	0.013	56.921	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	476	THR	0	-0.009	-0.001	57.235	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	477	LYS	1	0.993	0.975	54.047	-0.049	-0.049	0.000	0.000	0.000	0.000
217	A	478	ASP	-1	-0.931	-0.967	52.781	0.053	0.053	0.000	0.000	0.000	0.000
218	A	479	GLY	0	-0.009	0.007	52.877	0.002	0.002	0.000	0.000	0.000	0.000
219	A	480	VAL	0	-0.058	-0.025	53.840	0.001	0.001	0.000	0.000	0.000	0.000
220	A	481	SER	0	0.007	0.014	56.831	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	482	LEU	0	-0.010	-0.011	58.593	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	483	GLY	0	0.013	0.025	62.234	0.001	0.001	0.000	0.000	0.000	0.000
223	A	484	GLY	0	0.002	-0.005	63.367	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	485	ASN	0	-0.002	-0.011	66.269	0.003	0.003	0.000	0.000	0.000	0.000
225	A	486	ILE	0	0.019	0.011	68.394	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	487	PHE	0	-0.019	0.006	70.680	0.002	0.002	0.000	0.000	0.000	0.000
227	A	488	TYR	0	-0.023	-0.026	72.635	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	489	GLU	-1	-0.814	-0.900	73.137	0.048	0.048	0.000	0.000	0.000	0.000
229	A	490	ASP	-1	-0.991	-0.988	75.309	0.039	0.039	0.000	0.000	0.000	0.000
230	A	491	TYR	0	0.020	-0.007	74.525	0.001	0.001	0.000	0.000	0.000	0.000
231	A	492	ASP	-1	-0.860	-0.920	77.751	0.038	0.038	0.000	0.000	0.000	0.000
232	A	493	ASN	0	0.014	0.030	77.309	0.000	0.000	0.000	0.000	0.000	0.000
233	A	494	SER	0	-0.121	-0.125	79.440	0.000	0.000	0.000	0.000	0.000	0.000
234	A	495	ALA	0	0.000	0.016	78.992	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	496	ARG	1	0.825	0.903	71.600	-0.047	-0.047	0.000	0.000	0.000	0.000
236	A	497	LYS	1	0.962	0.996	73.763	-0.047	-0.047	0.000	0.000	0.000	0.000
237	A	498	ALA	0	-0.046	-0.009	76.016	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	499	SER	0	0.013	0.000	78.129	0.001	0.001	0.000	0.000	0.000	0.000
239	A	500	ALA	0	0.068	0.056	81.234	0.000	0.000	0.000	0.000	0.000	0.000
240	A	501	ALA	0	-0.009	0.004	82.188	0.001	0.001	0.000	0.000	0.000	0.000
241	A	502	TYR	0	-0.073	-0.054	77.760	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	503	LYS	1	0.933	0.969	82.175	-0.035	-0.035	0.000	0.000	0.000	0.000
243	A	504	ARG	1	0.866	0.920	75.020	-0.043	-0.043	0.000	0.000	0.000	0.000
244	A	505	LYS	1	0.934	0.986	79.862	-0.036	-0.036	0.000	0.000	0.000	0.000
245	A	506	THR	0	-0.039	-0.020	76.710	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	507	TYR	0	0.051	0.012	76.829	0.001	0.001	0.000	0.000	0.000	0.000
247	A	508	GLY	0	0.037	0.036	75.268	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	509	ALA	0	-0.050	-0.024	72.588	0.001	0.001	0.000	0.000	0.000	0.000
249	A	510	SER	0	-0.021	-0.026	68.600	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	511	GLY	0	0.009	0.033	67.602	0.001	0.001	0.000	0.000	0.000	0.000
251	A	512	THR	0	-0.048	-0.053	63.219	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	513	LEU	0	-0.008	0.009	62.301	0.002	0.002	0.000	0.000	0.000	0.000
253	A	514	GLY	0	0.043	0.026	58.613	0.000	0.000	0.000	0.000	0.000	0.000
254	A	515	PHE	0	-0.013	-0.015	56.661	0.000	0.000	0.000	0.000	0.000	0.000
255	A	516	PRO	0	0.007	-0.002	51.323	0.000	0.000	0.000	0.000	0.000	0.000
256	A	517	VAL	0	-0.029	-0.014	51.205	0.001	0.001	0.000	0.000	0.000	0.000
257	A	518	ASP	-1	-0.880	-0.935	47.433	0.069	0.069	0.000	0.000	0.000	0.000
258	A	519	GLU	-1	-0.922	-0.925	42.678	0.099	0.099	0.000	0.000	0.000	0.000
259	A	520	ASN	0	-0.019	-0.020	44.651	0.003	0.003	0.000	0.000	0.000	0.000
260	A	521	ASN	0	-0.036	-0.045	48.215	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	522	SER	0	0.015	0.008	51.669	0.001	0.001	0.000	0.000	0.000	0.000
262	A	523	TYR	0	0.001	0.009	54.453	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	524	TYR	0	-0.009	0.007	58.199	0.002	0.002	0.000	0.000	0.000	0.000
264	A	525	LEU	0	0.010	-0.006	61.073	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	526	GLY	0	0.006	0.003	64.642	0.001	0.001	0.000	0.000	0.000	0.000
266	A	527	LEU	0	-0.007	0.003	67.240	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	528	GLY	0	0.046	0.015	70.612	0.001	0.001	0.000	0.000	0.000	0.000
268	A	529	TYR	0	-0.013	0.019	72.809	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	530	THR	0	0.017	-0.015	74.303	0.001	0.001	0.000	0.000	0.000	0.000
270	A	531	HIS	0	-0.069	-0.032	77.308	0.000	0.000	0.000	0.000	0.000	0.000
271	A	532	ASP	-1	-0.833	-0.918	78.541	0.039	0.039	0.000	0.000	0.000	0.000
272	A	533	LYS	1	0.857	0.928	81.289	-0.036	-0.036	0.000	0.000	0.000	0.000
273	A	534	LEU	0	0.022	0.018	82.129	0.001	0.001	0.000	0.000	0.000	0.000
274	A	535	ARG	1	0.930	0.955	85.333	-0.035	-0.035	0.000	0.000	0.000	0.000
275	A	536	ASN	0	-0.025	-0.018	86.651	0.000	0.000	0.000	0.000	0.000	0.000
276	A	537	VAL	0	0.033	0.012	86.016	0.000	0.000	0.000	0.000	0.000	0.000
277	A	538	GLU	-1	-0.939	-0.985	87.990	0.030	0.030	0.000	0.000	0.000	0.000
278	A	539	ARG	1	0.863	0.922	90.064	-0.026	-0.026	0.000	0.000	0.000	0.000
279	A	540	GLU	-1	-0.749	-0.898	86.758	0.031	0.031	0.000	0.000	0.000	0.000
280	A	541	TYR	0	0.043	0.040	88.768	0.000	0.000	0.000	0.000	0.000	0.000
281	A	542	THR	0	-0.004	-0.013	84.036	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	543	ARG	1	0.818	0.919	82.715	-0.034	-0.034	0.000	0.000	0.000	0.000
283	A	544	GLU	-1	-0.741	-0.865	87.163	0.026	0.026	0.000	0.000	0.000	0.000
284	A	545	LYS	1	0.873	0.967	87.984	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	546	TYR	0	-0.029	-0.062	84.036	0.000	0.000	0.000	0.000	0.000	0.000
286	A	547	VAL	0	0.007	-0.004	87.543	0.000	0.000	0.000	0.000	0.000	0.000
287	A	548	ASN	0	0.008	-0.012	90.056	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	549	SER	0	-0.021	0.029	87.550	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	550	MET	0	-0.070	-0.038	85.476	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	551	LYS	1	0.846	0.930	89.895	-0.025	-0.025	0.000	0.000	0.000	0.000
291	A	552	PHE	0	0.019	0.018	88.027	0.000	0.000	0.000	0.000	0.000	0.000
292	A	553	PRO	0	0.016	0.005	93.789	0.000	0.000	0.000	0.000	0.000	0.000
293	A	554	ILE	0	-0.052	-0.031	94.657	0.001	0.001	0.000	0.000	0.000	0.000
294	A	555	ASN	0	-0.013	-0.014	97.193	0.000	0.000	0.000	0.000	0.000	0.000
295	A	556	PRO	0	0.083	0.042	100.392	0.000	0.000	0.000	0.000	0.000	0.000
296	A	557	GLN	0	-0.079	-0.043	101.303	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	558	ASN	0	-0.022	0.009	98.266	0.000	0.000	0.000	0.000	0.000	0.000
298	A	559	SER	0	0.003	-0.039	95.456	0.000	0.000	0.000	0.000	0.000	0.000
299	A	560	HIS	0	-0.040	0.014	91.010	0.000	0.000	0.000	0.000	0.000	0.000
300	A	561	TYR	0	0.014	0.015	89.514	0.000	0.000	0.000	0.000	0.000	0.000
301	A	562	ASP	-1	-0.878	-0.932	92.777	0.027	0.027	0.000	0.000	0.000	0.000
302	A	563	ARG	1	0.843	0.900	89.397	-0.030	-0.030	0.000	0.000	0.000	0.000
303	A	564	ILE	0	0.028	0.050	86.036	0.000	0.000	0.000	0.000	0.000	0.000
304	A	565	GLN	0	-0.023	-0.038	85.779	0.001	0.001	0.000	0.000	0.000	0.000
305	A	566	SER	0	0.033	0.023	82.551	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	567	ALA	0	0.033	0.017	80.758	0.001	0.001	0.000	0.000	0.000	0.000
307	A	568	ASP	-1	-0.906	-0.933	78.184	0.033	0.033	0.000	0.000	0.000	0.000
308	A	569	PHE	0	0.042	0.021	76.480	0.001	0.001	0.000	0.000	0.000	0.000
309	A	570	ASP	-1	-0.935	-0.974	71.893	0.039	0.039	0.000	0.000	0.000	0.000
310	A	571	LEU	0	-0.016	-0.015	69.427	0.000	0.000	0.000	0.000	0.000	0.000
311	A	572	SER	0	-0.016	-0.011	67.022	0.000	0.000	0.000	0.000	0.000	0.000
312	A	573	PHE	0	0.005	0.012	64.676	0.000	0.000	0.000	0.000	0.000	0.000
313	A	574	GLY	0	-0.003	-0.012	61.972	0.000	0.000	0.000	0.000	0.000	0.000
314	A	575	TRP	0	-0.046	-0.025	53.854	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	576	ASN	0	-0.031	-0.021	54.914	0.001	0.001	0.000	0.000	0.000	0.000
316	A	577	TYR	0	0.022	0.033	47.787	0.003	0.003	0.000	0.000	0.000	0.000
317	A	578	ASN	0	-0.027	-0.041	48.408	0.002	0.002	0.000	0.000	0.000	0.000
318	A	579	ASN	0	0.012	0.016	44.908	0.005	0.005	0.000	0.000	0.000	0.000
319	A	580	LEU	0	-0.060	-0.030	45.832	0.003	0.003	0.000	0.000	0.000	0.000
320	A	581	ASN	0	0.087	0.062	40.746	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	582	ARG	1	0.875	0.913	41.306	-0.120	-0.120	0.000	0.000	0.000	0.000
322	A	583	GLY	0	0.041	0.045	43.945	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	584	TYR	0	0.012	0.006	46.319	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	585	PHE	0	-0.041	-0.037	46.425	0.006	0.006	0.000	0.000	0.000	0.000
325	A	586	PRO	0	0.037	0.043	45.538	0.005	0.005	0.000	0.000	0.000	0.000
326	A	587	THR	0	-0.003	-0.030	41.380	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	588	ALA	0	-0.024	-0.023	42.469	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	589	GLY	0	0.053	0.045	44.486	0.002	0.002	0.000	0.000	0.000	0.000
329	A	590	SER	0	-0.032	-0.038	45.955	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	591	SER	0	0.027	0.028	49.427	0.001	0.001	0.000	0.000	0.000	0.000
331	A	592	ALA	0	0.020	-0.010	52.140	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	593	ASN	0	0.000	0.003	55.527	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	594	ILE	0	0.018	0.024	58.495	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	595	SER	0	0.016	0.013	61.390	0.000	0.000	0.000	0.000	0.000	0.000
335	A	596	GLY	0	0.001	-0.018	64.149	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	597	LYS	1	0.955	0.987	67.716	-0.040	-0.040	0.000	0.000	0.000	0.000
337	A	598	LEU	0	-0.014	-0.001	70.697	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	599	THR	0	0.029	0.036	73.917	0.000	0.000	0.000	0.000	0.000	0.000
339	A	600	LEU	0	-0.004	-0.016	74.252	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	601	PRO	0	-0.008	-0.007	78.158	0.000	0.000	0.000	0.000	0.000	0.000
341	A	602	GLY	0	0.000	0.006	81.197	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	603	SER	0	-0.064	-0.041	79.653	0.001	0.001	0.000	0.000	0.000	0.000
343	A	604	ASP	-1	-0.782	-0.890	82.035	0.028	0.028	0.000	0.000	0.000	0.000
344	A	605	ASN	0	0.005	0.013	81.096	0.000	0.000	0.000	0.000	0.000	0.000
345	A	606	LYS	1	0.869	0.946	80.962	-0.027	-0.027	0.000	0.000	0.000	0.000
346	A	607	TYR	0	-0.020	-0.023	75.260	0.000	0.000	0.000	0.000	0.000	0.000
347	A	608	TYR	0	0.003	-0.007	73.622	0.000	0.000	0.000	0.000	0.000	0.000
348	A	609	GLN	0	-0.034	-0.033	71.118	0.000	0.000	0.000	0.000	0.000	0.000
349	A	610	VAL	0	0.026	0.028	67.097	0.000	0.000	0.000	0.000	0.000	0.000
350	A	611	GLY	0	0.019	0.015	65.900	0.000	0.000	0.000	0.000	0.000	0.000
351	A	612	THR	0	-0.018	-0.022	60.764	0.000	0.000	0.000	0.000	0.000	0.000
352	A	613	ASN	0	-0.027	-0.012	59.191	0.000	0.000	0.000	0.000	0.000	0.000
353	A	614	PHE	0	0.025	0.024	53.201	0.001	0.001	0.000	0.000	0.000	0.000
354	A	615	SER	0	-0.079	-0.048	53.640	0.001	0.001	0.000	0.000	0.000	0.000
355	A	616	GLY	0	0.058	0.020	50.724	0.001	0.001	0.000	0.000	0.000	0.000
356	A	617	TYR	0	-0.056	-0.027	47.476	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	618	ILE	0	0.059	0.028	46.390	0.001	0.001	0.000	0.000	0.000	0.000
358	A	619	PRO	0	0.011	0.026	42.218	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	620	LEU	0	-0.028	-0.021	43.987	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	621	ASN	0	-0.045	-0.016	40.280	0.003	0.003	0.000	0.000	0.000	0.000
361	A	622	SER	0	0.067	0.025	35.071	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	623	GLU	-1	-0.896	-0.970	35.465	0.172	0.172	0.000	0.000	0.000	0.000
363	A	624	HIS	0	-0.010	-0.013	38.109	0.002	0.002	0.000	0.000	0.000	0.000
364	A	625	LYS	1	0.939	0.993	38.985	-0.153	-0.153	0.000	0.000	0.000	0.000
365	A	626	TRP	0	0.012	0.014	43.263	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	627	VAL	0	-0.004	0.001	45.187	0.000	0.000	0.000	0.000	0.000	0.000
367	A	628	ILE	0	-0.001	0.004	47.317	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	629	ALA	0	-0.011	-0.008	50.151	0.001	0.001	0.000	0.000	0.000	0.000
369	A	630	THR	0	-0.032	-0.005	52.319	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	631	LYS	1	0.925	0.946	54.239	-0.073	-0.073	0.000	0.000	0.000	0.000
371	A	632	GLY	0	0.007	0.006	57.676	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	633	GLY	0	-0.012	-0.001	60.566	0.001	0.001	0.000	0.000	0.000	0.000
373	A	634	LEU	0	0.010	0.005	63.221	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	635	ALA	0	0.016	0.014	66.173	0.001	0.001	0.000	0.000	0.000	0.000
375	A	636	TYR	0	-0.001	-0.003	68.843	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	637	THR	0	0.031	0.014	71.951	0.001	0.001	0.000	0.000	0.000	0.000
377	A	638	ASN	0	-0.022	-0.008	74.755	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	639	SER	0	0.048	-0.008	77.787	0.001	0.001	0.000	0.000	0.000	0.000
379	A	640	PHE	0	0.016	0.008	78.265	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	641	GLY	0	-0.014	-0.016	82.875	0.000	0.000	0.000	0.000	0.000	0.000
381	A	642	GLY	0	-0.013	-0.003	85.934	0.000	0.000	0.000	0.000	0.000	0.000
382	A	643	LYS	1	0.928	0.983	84.489	-0.027	-0.027	0.000	0.000	0.000	0.000
383	A	644	GLU	-1	-0.836	-0.912	84.293	0.028	0.028	0.000	0.000	0.000	0.000
384	A	645	VAL	0	-0.046	-0.023	78.111	0.000	0.000	0.000	0.000	0.000	0.000
385	A	646	PRO	0	0.055	0.033	79.418	0.000	0.000	0.000	0.000	0.000	0.000
386	A	647	PHE	0	0.038	0.007	79.935	0.001	0.001	0.000	0.000	0.000	0.000
387	A	648	TYR	0	-0.045	-0.015	78.322	0.000	0.000	0.000	0.000	0.000	0.000
388	A	649	GLN	0	-0.014	-0.001	74.264	0.001	0.001	0.000	0.000	0.000	0.000
389	A	650	LEU	0	-0.102	-0.039	75.541	0.000	0.000	0.000	0.000	0.000	0.000
390	A	651	TYR	0	-0.015	-0.013	70.849	0.002	0.002	0.000	0.000	0.000	0.000
391	A	652	SER	0	0.001	-0.006	72.485	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	653	ALA	0	0.060	0.019	69.493	0.001	0.001	0.000	0.000	0.000	0.000
393	A	654	GLY	0	-0.035	-0.025	69.155	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	655	GLY	0	0.005	0.016	67.858	0.001	0.001	0.000	0.000	0.000	0.000
395	A	656	MET	0	0.015	-0.006	61.619	0.001	0.001	0.000	0.000	0.000	0.000
396	A	657	GLY	0	-0.004	0.012	61.725	0.000	0.000	0.000	0.000	0.000	0.000
397	A	658	SER	0	-0.048	-0.022	62.777	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	659	LEU	0	-0.033	-0.014	65.325	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	660	ARG	1	0.930	0.963	58.370	-0.068	-0.068	0.000	0.000	0.000	0.000
400	A	661	GLY	0	-0.010	0.001	65.863	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	662	PHE	0	-0.034	-0.027	68.658	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	663	ALA	0	0.067	0.048	70.130	0.002	0.002	0.000	0.000	0.000	0.000
403	A	664	GLY	0	-0.006	0.007	70.697	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	665	GLY	0	0.031	0.009	71.489	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	666	SER	0	-0.016	-0.027	73.342	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	667	ILE	0	-0.067	-0.030	71.899	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	668	GLY	0	0.066	0.012	74.684	0.001	0.001	0.000	0.000	0.000	0.000
408	A	669	PRO	0	-0.095	-0.041	77.179	0.000	0.000	0.000	0.000	0.000	0.000
409	A	670	LYS	1	0.909	0.975	80.130	-0.036	-0.036	0.000	0.000	0.000	0.000
410	A	671	ALA	0	0.002	0.026	83.400	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	672	ILE	0	-0.050	-0.032	85.976	0.000	0.000	0.000	0.000	0.000	0.000
412	A	673	TYR	0	0.052	0.004	86.171	0.000	0.000	0.000	0.000	0.000	0.000
413	A	674	TYR	0	-0.048	-0.018	91.897	0.000	0.000	0.000	0.000	0.000	0.000
414	A	675	ARG	1	0.811	0.910	95.583	-0.024	-0.024	0.000	0.000	0.000	0.000
415	A	676	GLU	-1	-0.821	-0.912	98.301	0.023	0.023	0.000	0.000	0.000	0.000
416	A	677	ASP	-1	-0.798	-0.891	100.932	0.023	0.023	0.000	0.000	0.000	0.000
417	A	678	GLY	0	-0.014	-0.017	98.046	0.000	0.000	0.000	0.000	0.000	0.000
418	A	679	PHE	0	0.018	-0.013	93.023	0.000	0.000	0.000	0.000	0.000	0.000
419	A	680	LYS	1	0.923	0.988	94.854	-0.024	-0.024	0.000	0.000	0.000	0.000
420	A	681	ALA	0	0.007	0.008	93.669	0.000	0.000	0.000	0.000	0.000	0.000
421	A	682	PRO	0	-0.036	-0.018	89.644	0.001	0.001	0.000	0.000	0.000	0.000
422	A	683	SER	0	0.034	0.035	86.971	0.000	0.000	0.000	0.000	0.000	0.000
423	A	684	GLN	0	0.004	-0.012	82.562	0.000	0.000	0.000	0.000	0.000	0.000
424	A	685	ASP	-1	-0.778	-0.891	82.326	0.036	0.036	0.000	0.000	0.000	0.000
425	A	686	VAL	0	-0.040	-0.019	77.008	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	687	ILE	0	-0.040	-0.017	80.205	0.000	0.000	0.000	0.000	0.000	0.000
427	A	688	GLY	0	0.038	0.027	77.665	0.000	0.000	0.000	0.000	0.000	0.000
428	A	689	GLY	0	-0.032	-0.035	76.726	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	690	ASN	0	-0.026	-0.020	76.019	0.001	0.001	0.000	0.000	0.000	0.000
430	A	691	ALA	0	0.014	0.006	73.121	0.000	0.000	0.000	0.000	0.000	0.000
431	A	692	MET	0	-0.012	0.016	68.071	0.000	0.000	0.000	0.000	0.000	0.000
432	A	693	VAL	0	0.002	0.000	66.322	0.000	0.000	0.000	0.000	0.000	0.000
433	A	694	ASN	0	-0.001	-0.010	63.199	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	695	ALA	0	-0.004	-0.006	61.621	0.000	0.000	0.000	0.000	0.000	0.000
435	A	696	SER	0	-0.063	-0.080	59.239	0.000	0.000	0.000	0.000	0.000	0.000
436	A	697	LEU	0	0.008	0.015	55.402	0.001	0.001	0.000	0.000	0.000	0.000
437	A	698	GLU	-1	-0.862	-0.958	54.161	0.074	0.074	0.000	0.000	0.000	0.000
438	A	699	LEU	0	0.002	0.003	49.832	0.002	0.002	0.000	0.000	0.000	0.000
439	A	700	ILE	0	-0.022	-0.014	48.323	0.000	0.000	0.000	0.000	0.000	0.000
440	A	701	ILE	0	-0.010	0.003	48.416	0.002	0.002	0.000	0.000	0.000	0.000
441	A	702	PRO	0	0.023	0.003	44.867	0.001	0.001	0.000	0.000	0.000	0.000
442	A	703	ALA	0	0.002	0.011	47.002	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	704	PRO	0	0.064	0.025	47.901	0.005	0.005	0.000	0.000	0.000	0.000
444	A	705	PHE	0	-0.005	0.004	49.089	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	706	ILE	0	-0.030	-0.016	47.521	0.003	0.003	0.000	0.000	0.000	0.000
446	A	707	SER	0	-0.052	0.003	43.073	0.005	0.005	0.000	0.000	0.000	0.000
447	A	708	ASP	-1	-0.864	-0.961	38.711	0.162	0.162	0.000	0.000	0.000	0.000
448	A	709	LYS	1	0.979	0.985	37.611	-0.178	-0.178	0.000	0.000	0.000	0.000
449	A	710	TYR	0	-0.033	-0.044	40.701	0.001	0.001	0.000	0.000	0.000	0.000
450	A	711	GLN	0	-0.008	0.021	42.720	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	712	HIS	0	-0.019	0.010	42.037	-0.005	-0.005	0.000	0.000	0.000	0.000
452	A	713	ASN	0	0.037	-0.004	44.544	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	714	VAL	0	0.020	-0.001	47.505	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	715	ARG	1	0.869	0.964	46.738	-0.098	-0.098	0.000	0.000	0.000	0.000
455	A	716	THR	0	-0.010	-0.008	50.428	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	717	SER	0	-0.013	-0.008	51.584	0.002	0.002	0.000	0.000	0.000	0.000
457	A	718	VAL	0	0.010	0.006	54.064	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	719	PHE	0	-0.017	-0.008	56.441	0.001	0.001	0.000	0.000	0.000	0.000
459	A	720	VAL	0	-0.004	-0.013	58.893	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	721	ASP	-1	-0.736	-0.799	61.571	0.062	0.062	0.000	0.000	0.000	0.000
461	A	722	ALA	0	-0.003	-0.022	63.689	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	723	ALA	0	0.018	0.017	66.057	0.001	0.001	0.000	0.000	0.000	0.000
463	A	724	THR	0	-0.084	-0.043	68.717	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	725	VAL	0	0.042	0.027	71.870	0.000	0.000	0.000	0.000	0.000	0.000
465	A	726	TRP	0	-0.022	-0.007	71.936	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	727	ASN	0	0.069	0.027	77.144	0.000	0.000	0.000	0.000	0.000	0.000
467	A	728	THR	0	0.040	0.013	77.303	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	729	LYS	1	0.849	0.929	80.092	-0.031	-0.031	0.000	0.000	0.000	0.000
469	A	730	TRP	0	0.025	0.014	83.170	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	731	LYS	1	0.983	0.979	82.679	-0.027	-0.027	0.000	0.000	0.000	0.000
471	A	732	GLN	0	-0.043	-0.029	86.578	0.000	0.000	0.000	0.000	0.000	0.000
472	A	733	SER	0	-0.016	-0.012	88.583	0.000	0.000	0.000	0.000	0.000	0.000
473	A	734	LYS	1	0.916	1.001	86.352	-0.027	-0.027	0.000	0.000	0.000	0.000
474	A	735	ALA	0	0.001	-0.006	89.494	0.000	0.000	0.000	0.000	0.000	0.000
475	A	736	ASP	-1	-0.881	-0.929	93.040	0.024	0.024	0.000	0.000	0.000	0.000
476	A	737	TYR	0	-0.118	-0.101	90.692	0.000	0.000	0.000	0.000	0.000	0.000
477	A	738	PRO	0	0.003	0.006	90.722	0.001	0.001	0.000	0.000	0.000	0.000
478	A	739	ASN	0	-0.008	-0.011	91.314	0.000	0.000	0.000	0.000	0.000	0.000
479	A	740	LEU	0	-0.031	0.001	87.910	0.001	0.001	0.000	0.000	0.000	0.000
480	A	741	PRO	0	-0.011	-0.011	83.531	0.000	0.000	0.000	0.000	0.000	0.000
481	A	742	ASP	-1	-0.854	-0.934	82.934	0.029	0.029	0.000	0.000	0.000	0.000
482	A	743	PHE	0	0.006	-0.007	81.751	0.001	0.001	0.000	0.000	0.000	0.000
483	A	744	GLY	0	0.038	0.021	80.509	0.001	0.001	0.000	0.000	0.000	0.000
484	A	745	ASP	-1	-0.883	-0.947	79.020	0.032	0.032	0.000	0.000	0.000	0.000
485	A	746	TYR	0	0.028	0.013	71.980	0.001	0.001	0.000	0.000	0.000	0.000
486	A	747	LYS	1	0.922	0.963	74.283	-0.031	-0.031	0.000	0.000	0.000	0.000
487	A	748	ARG	1	0.872	0.971	75.480	-0.034	-0.034	0.000	0.000	0.000	0.000
488	A	749	VAL	0	0.012	-0.008	69.777	0.001	0.001	0.000	0.000	0.000	0.000
489	A	750	ARG	1	0.768	0.884	71.617	-0.041	-0.041	0.000	0.000	0.000	0.000
490	A	751	ALA	0	0.042	0.007	67.147	0.001	0.001	0.000	0.000	0.000	0.000
491	A	752	SER	0	-0.051	-0.028	66.162	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	753	ALA	0	0.046	0.022	62.891	0.001	0.001	0.000	0.000	0.000	0.000
493	A	754	GLY	0	0.001	0.004	61.757	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	755	ILE	0	0.016	0.029	57.307	0.002	0.002	0.000	0.000	0.000	0.000
495	A	756	ALA	0	0.009	-0.004	57.365	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	757	LEU	0	-0.001	0.025	54.150	0.003	0.003	0.000	0.000	0.000	0.000
497	A	758	GLN	0	-0.015	-0.013	52.873	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	759	TRP	0	0.007	-0.018	50.487	0.005	0.005	0.000	0.000	0.000	0.000
499	A	760	GLN	0	0.016	0.018	49.481	-0.007	-0.007	0.000	0.000	0.000	0.000
500	A	761	SER	0	-0.028	-0.031	50.318	0.004	0.004	0.000	0.000	0.000	0.000
501	A	762	PRO	0	0.004	-0.023	49.975	0.000	0.000	0.000	0.000	0.000	0.000
502	A	763	ILE	0	0.017	0.023	51.934	0.000	0.000	0.000	0.000	0.000	0.000
503	A	764	GLY	0	0.023	0.019	54.393	-0.003	-0.003	0.000	0.000	0.000	0.000
504	A	765	PRO	0	-0.043	0.012	54.474	0.002	0.002	0.000	0.000	0.000	0.000
505	A	766	LEU	0	0.020	0.013	55.630	-0.004	-0.004	0.000	0.000	0.000	0.000
506	A	767	SER	0	-0.030	-0.030	56.218	0.003	0.003	0.000	0.000	0.000	0.000
507	A	768	PHE	0	-0.019	-0.017	58.119	-0.003	-0.003	0.000	0.000	0.000	0.000
508	A	769	SER	0	0.028	0.005	59.602	0.001	0.001	0.000	0.000	0.000	0.000
509	A	770	TYR	0	0.000	0.011	61.993	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	771	ALA	0	0.000	0.000	63.421	0.001	0.001	0.000	0.000	0.000	0.000
511	A	772	LYS	1	0.961	0.987	65.654	-0.051	-0.051	0.000	0.000	0.000	0.000
512	A	773	PRO	0	0.015	-0.001	67.598	0.001	0.001	0.000	0.000	0.000	0.000
513	A	774	ILE	0	-0.057	-0.026	66.762	0.000	0.000	0.000	0.000	0.000	0.000
514	A	775	LYS	1	0.945	0.970	70.177	-0.039	-0.039	0.000	0.000	0.000	0.000
515	A	776	LYS	1	0.977	0.995	72.881	-0.041	-0.041	0.000	0.000	0.000	0.000
516	A	777	TYR	0	-0.042	-0.023	75.502	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	778	ALA	0	0.029	0.004	78.984	0.001	0.001	0.000	0.000	0.000	0.000
518	A	779	GLY	0	0.001	-0.003	81.911	0.000	0.000	0.000	0.000	0.000	0.000
519	A	780	ASP	-1	-0.811	-0.884	76.286	0.040	0.040	0.000	0.000	0.000	0.000
520	A	781	GLU	-1	-0.827	-0.934	75.654	0.044	0.044	0.000	0.000	0.000	0.000
521	A	782	ILE	0	-0.084	-0.039	72.438	0.001	0.001	0.000	0.000	0.000	0.000
522	A	783	GLU	-1	-0.849	-0.938	70.220	0.052	0.052	0.000	0.000	0.000	0.000
523	A	784	GLN	0	-0.015	-0.020	69.050	0.001	0.001	0.000	0.000	0.000	0.000
524	A	785	PHE	0	0.000	0.006	63.321	0.002	0.002	0.000	0.000	0.000	0.000
525	A	786	GLN	0	-0.029	-0.009	65.474	0.000	0.000	0.000	0.000	0.000	0.000
526	A	787	PHE	0	0.006	-0.012	62.832	0.002	0.002	0.000	0.000	0.000	0.000
527	A	788	THR	0	-0.027	-0.008	60.937	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	789	VAL	0	0.046	0.017	60.439	0.003	0.003	0.000	0.000	0.000	0.000
529	A	790	GLY	0	0.028	0.019	59.590	-0.003	-0.003	0.000	0.000	0.000	0.000
530	A	791	SER	0	-0.030	-0.004	58.179	0.003	0.003	0.000	0.000	0.000	0.000
531	A	792	THR	0	0.044	0.008	56.217	-0.003	-0.003	0.000	0.000	0.000	0.000
532	A	793	PHE	0	-0.008	-0.001	57.075	0.002	0.002	0.000	0.000	0.000	0.000

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