FMO DATABASE

FMODB ID: 2NYVR

Calculation Name: 3E1S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E1S

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RT63

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	OptAll
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	521
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9669240.965699
FMO2-HF: Nuclear repulsion	9475962.709317
FMO2-HF: Total energy	-193278.256382
FMO2-MP2: Total energy	-193849.338219

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:193:PHE)

Summations of interaction energy for fragment #1(A:193:PHE)

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.
-27.495	-12.149	25.658	-7.999	-33.005	-0.003

Interaction energy analysis for fragmet #1(A:193:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.099 / q_NPA : 0.036

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	195	LEU	0	-0.010	0.000	3.497	-2.638	-0.393	0.007	-0.962	-1.290	0.002
4	A	196	THR	0	-0.023	-0.018	2.927	-1.273	0.157	0.062	-0.521	-0.971	-0.002
5	A	197	GLU	-1	-0.808	-0.898	5.493	0.215	0.215	0.000	0.000	0.000	0.000
6	A	198	VAL	0	-0.039	0.003	7.798	0.106	0.106	0.000	0.000	0.000	0.000
7	A	199	GLU	-1	-0.913	-0.967	10.094	-0.114	-0.114	0.000	0.000	0.000	0.000
8	A	200	GLY	0	0.010	0.012	12.119	0.046	0.046	0.000	0.000	0.000	0.000
9	A	201	ILE	0	-0.091	-0.037	6.444	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	202	GLY	0	0.084	0.031	6.854	0.053	0.053	0.000	0.000	0.000	0.000
11	A	203	PHE	0	-0.030	-0.015	2.412	-3.673	-1.973	3.914	-1.080	-4.534	-0.003
12	A	204	LEU	0	-0.023	-0.007	3.648	-1.297	-0.716	0.008	-0.190	-0.399	-0.001
13	A	205	THR	0	0.016	0.002	6.230	-0.110	-0.110	0.000	0.000	0.000	0.000
14	A	206	ALA	0	0.025	0.019	2.502	-1.272	-0.151	1.469	-0.880	-1.710	0.001
15	A	207	ASP	-1	-0.796	-0.898	2.263	-5.002	-2.792	3.456	-2.156	-3.510	-0.008
16	A	208	LYS	1	0.804	0.894	2.883	3.717	1.818	0.214	2.099	-0.414	0.000
17	A	209	LEU	0	-0.034	0.003	5.418	0.235	0.235	0.000	0.000	0.000	0.000
18	A	210	TRP	0	-0.025	0.000	2.600	-6.039	-2.677	5.446	-1.812	-6.997	-0.009
19	A	218	ASP	-1	-0.828	-0.909	5.852	-0.666	-0.666	0.000	0.000	0.000	0.000
20	A	219	ASP	-1	-0.777	-0.884	3.806	-1.448	-1.028	0.004	-0.109	-0.315	-0.001
21	A	220	PRO	0	0.073	0.026	5.940	0.363	0.363	0.000	0.000	0.000	0.000
22	A	221	ARG	1	0.898	0.953	2.253	-4.125	-2.749	0.927	-0.455	-1.848	0.001
23	A	222	ARG	1	0.802	0.876	2.349	-3.514	0.909	7.294	-3.762	-7.954	0.010
24	A	223	LEU	0	-0.001	-0.002	3.478	1.499	-0.891	0.173	3.246	-1.030	0.003
25	A	224	THR	0	-0.011	-0.022	5.930	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	225	ALA	0	-0.046	-0.014	2.262	-1.419	-1.123	2.685	-1.316	-1.665	0.004
27	A	226	ALA	0	0.044	0.017	4.145	-0.903	-0.607	0.000	-0.073	-0.223	0.000
28	A	227	ALA	0	0.007	0.006	6.443	-0.247	-0.247	0.000	0.000	0.000	0.000
29	A	228	VAL	0	0.007	0.008	6.673	-0.083	-0.083	0.000	0.000	0.000	0.000
30	A	229	TYR	0	0.006	0.001	6.061	-0.116	-0.116	0.000	0.000	0.000	0.000
31	A	230	ALA	0	0.008	-0.001	8.129	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	231	LEU	0	-0.007	-0.005	11.357	0.006	0.006	0.000	0.000	0.000	0.000
33	A	232	GLN	0	-0.016	-0.021	8.243	-0.097	-0.097	0.000	0.000	0.000	0.000
34	A	233	LEU	0	-0.030	0.006	10.709	0.016	0.016	0.000	0.000	0.000	0.000
35	A	234	ALA	0	-0.001	0.010	13.625	0.024	0.024	0.000	0.000	0.000	0.000
36	A	235	GLY	0	0.021	0.014	15.798	0.018	0.018	0.000	0.000	0.000	0.000
37	A	236	THR	0	-0.047	-0.050	14.361	0.007	0.007	0.000	0.000	0.000	0.000
38	A	237	GLN	0	-0.031	-0.014	15.629	0.002	0.002	0.000	0.000	0.000	0.000
39	A	238	ALA	0	-0.006	0.003	18.720	0.011	0.011	0.000	0.000	0.000	0.000
40	A	239	GLY	0	0.031	0.030	20.142	0.015	0.015	0.000	0.000	0.000	0.000
41	A	240	HIS	0	-0.043	-0.011	19.433	0.023	0.023	0.000	0.000	0.000	0.000
42	A	241	SER	0	-0.011	-0.011	19.510	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	242	PHE	0	-0.026	-0.009	18.894	0.007	0.007	0.000	0.000	0.000	0.000
44	A	243	LEU	0	-0.020	-0.008	15.995	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	244	PRO	0	0.034	0.027	19.703	0.014	0.014	0.000	0.000	0.000	0.000
46	A	245	ARG	1	0.869	0.909	18.265	-0.089	-0.089	0.000	0.000	0.000	0.000
47	A	246	SER	0	-0.001	-0.028	18.245	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	247	ARG	1	0.848	0.922	19.169	0.071	0.071	0.000	0.000	0.000	0.000
49	A	248	ALA	0	0.049	0.026	14.741	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	249	GLU	-1	-0.763	-0.851	14.391	0.007	0.007	0.000	0.000	0.000	0.000
51	A	250	LYS	1	0.954	0.966	14.660	0.088	0.088	0.000	0.000	0.000	0.000
52	A	251	GLY	0	0.024	0.017	14.128	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	252	VAL	0	0.029	0.021	9.331	-0.063	-0.063	0.000	0.000	0.000	0.000
54	A	253	VAL	0	-0.011	0.016	10.552	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	254	HIS	0	-0.035	-0.025	12.751	-0.078	-0.078	0.000	0.000	0.000	0.000
56	A	255	TYR	0	-0.024	-0.028	9.134	-0.042	-0.042	0.000	0.000	0.000	0.000
57	A	256	THR	0	-0.044	-0.028	6.014	-0.114	-0.114	0.000	0.000	0.000	0.000
58	A	257	ARG	1	0.813	0.905	8.587	0.308	0.308	0.000	0.000	0.000	0.000
59	A	258	VAL	0	0.025	0.040	8.544	0.009	0.009	0.000	0.000	0.000	0.000
60	A	259	THR	0	0.013	-0.022	11.421	0.030	0.030	0.000	0.000	0.000	0.000
61	A	260	PRO	0	0.034	-0.004	14.459	0.024	0.024	0.000	0.000	0.000	0.000
62	A	261	GLY	0	0.019	0.018	16.981	0.021	0.021	0.000	0.000	0.000	0.000
63	A	262	GLN	0	0.048	0.028	10.435	0.023	0.023	0.000	0.000	0.000	0.000
64	A	263	ALA	0	0.000	0.003	12.703	0.065	0.065	0.000	0.000	0.000	0.000
65	A	264	ARG	1	0.824	0.888	13.758	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	265	LEU	0	0.057	0.035	12.889	0.018	0.018	0.000	0.000	0.000	0.000
67	A	266	ALA	0	-0.043	-0.010	9.742	0.061	0.061	0.000	0.000	0.000	0.000
68	A	267	VAL	0	0.013	-0.009	10.618	0.048	0.048	0.000	0.000	0.000	0.000
69	A	268	GLU	-1	-0.910	-0.966	12.918	0.123	0.123	0.000	0.000	0.000	0.000
70	A	269	THR	0	0.010	-0.011	10.665	0.017	0.017	0.000	0.000	0.000	0.000
71	A	270	ALA	0	-0.031	-0.026	9.124	0.071	0.071	0.000	0.000	0.000	0.000
72	A	271	VAL	0	-0.068	-0.026	10.588	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	272	GLU	-1	-0.915	-0.946	13.904	0.303	0.303	0.000	0.000	0.000	0.000
74	A	273	LEU	0	-0.064	-0.031	8.779	0.044	0.044	0.000	0.000	0.000	0.000
75	A	274	GLY	0	-0.020	-0.001	12.248	0.041	0.041	0.000	0.000	0.000	0.000
76	A	275	ARG	1	0.791	0.872	3.959	-0.644	-0.469	-0.001	-0.028	-0.145	0.000
77	A	276	LEU	0	-0.029	-0.016	10.666	-0.094	-0.094	0.000	0.000	0.000	0.000
78	A	277	SER	0	-0.033	-0.028	12.927	0.024	0.024	0.000	0.000	0.000	0.000
79	A	278	GLU	-1	-0.780	-0.852	16.738	0.084	0.084	0.000	0.000	0.000	0.000
80	A	279	ASP	-1	-0.833	-0.902	19.515	0.044	0.044	0.000	0.000	0.000	0.000
81	A	280	ASP	-1	-0.855	-0.940	23.112	0.047	0.047	0.000	0.000	0.000	0.000
82	A	281	SER	0	-0.017	0.009	25.769	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	282	PRO	0	0.026	0.028	28.611	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	283	LEU	0	-0.063	-0.032	28.020	0.003	0.003	0.000	0.000	0.000	0.000
85	A	284	PHE	0	0.064	0.022	32.435	0.000	0.000	0.000	0.000	0.000	0.000
86	A	285	ALA	0	0.040	0.014	34.020	0.000	0.000	0.000	0.000	0.000	0.000
87	A	286	ALA	0	-0.004	0.004	33.535	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	287	GLU	-1	-0.920	-0.973	28.664	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	288	ALA	0	0.046	0.031	26.755	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	289	ALA	0	-0.027	-0.014	28.555	0.000	0.000	0.000	0.000	0.000	0.000
91	A	290	ALA	0	-0.042	-0.023	31.425	0.000	0.000	0.000	0.000	0.000	0.000
92	A	291	THR	0	-0.040	-0.019	28.121	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	292	GLY	0	-0.009	0.008	29.515	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	293	GLU	-1	-0.847	-0.901	22.859	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	294	GLY	0	0.035	0.020	23.343	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	295	ARG	1	0.763	0.872	21.950	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	296	ILE	0	0.019	-0.004	14.818	0.015	0.015	0.000	0.000	0.000	0.000
98	A	297	TYR	0	-0.025	-0.045	17.154	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	298	LEU	0	0.056	0.028	11.833	0.022	0.022	0.000	0.000	0.000	0.000
100	A	299	PRO	0	0.037	0.021	13.177	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	300	HIS	0	0.005	-0.009	14.414	0.027	0.027	0.000	0.000	0.000	0.000
102	A	301	VAL	0	0.037	0.027	17.174	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	302	LEU	0	0.000	0.015	18.787	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	303	ARG	1	0.941	0.957	16.566	-0.130	-0.130	0.000	0.000	0.000	0.000
105	A	304	ALA	0	0.007	0.009	21.716	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	305	GLU	-1	-0.645	-0.793	23.299	0.000	0.000	0.000	0.000	0.000	0.000
107	A	306	LYS	1	0.942	0.967	24.270	-0.066	-0.066	0.000	0.000	0.000	0.000
108	A	307	LYS	1	0.950	0.979	25.071	-0.065	-0.065	0.000	0.000	0.000	0.000
109	A	308	LEU	0	0.001	0.016	27.571	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	309	ALA	0	0.030	0.012	29.316	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	310	SER	0	0.007	0.002	30.858	0.000	0.000	0.000	0.000	0.000	0.000
112	A	311	LEU	0	-0.029	-0.007	31.885	0.000	0.000	0.000	0.000	0.000	0.000
113	A	312	ILE	0	0.062	0.030	32.943	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	313	ARG	1	0.929	0.972	35.274	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	314	THR	0	-0.083	-0.041	36.650	0.001	0.001	0.000	0.000	0.000	0.000
116	A	315	LEU	0	-0.004	0.010	36.634	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	316	LEU	0	-0.035	-0.018	38.802	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	317	ALA	0	-0.033	-0.009	41.579	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	318	THR	0	-0.032	-0.026	42.288	0.002	0.002	0.000	0.000	0.000	0.000
120	A	319	PRO	0	0.019	0.017	44.774	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	320	PRO	0	-0.047	-0.029	47.097	0.001	0.001	0.000	0.000	0.000	0.000
122	A	321	ALA	0	-0.049	-0.009	47.929	0.000	0.000	0.000	0.000	0.000	0.000
123	A	322	ASP	-1	-0.838	-0.930	48.125	0.018	0.018	0.000	0.000	0.000	0.000
124	A	323	GLY	0	-0.006	0.021	49.611	0.002	0.002	0.000	0.000	0.000	0.000
125	A	324	ALA	0	-0.097	-0.060	50.780	0.000	0.000	0.000	0.000	0.000	0.000
126	A	325	GLY	0	-0.025	-0.027	51.243	0.001	0.001	0.000	0.000	0.000	0.000
127	A	326	ASN	0	-0.057	-0.024	52.768	0.001	0.001	0.000	0.000	0.000	0.000
128	A	327	ASP	-1	-0.895	-0.950	52.988	0.010	0.010	0.000	0.000	0.000	0.000
129	A	328	ASP	-1	-0.892	-0.947	53.894	0.010	0.010	0.000	0.000	0.000	0.000
130	A	329	TRP	0	0.008	-0.002	50.332	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	330	ALA	0	0.003	0.013	55.405	0.000	0.000	0.000	0.000	0.000	0.000
132	A	331	VAL	0	0.070	0.024	55.428	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	332	PRO	0	0.012	0.018	58.338	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	333	LYS	1	0.995	0.975	60.817	0.002	0.002	0.000	0.000	0.000	0.000
135	A	334	LYS	1	0.942	0.963	61.882	0.000	0.000	0.000	0.000	0.000	0.000
136	A	335	ALA	0	0.046	0.028	57.094	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	336	ARG	1	0.823	0.875	57.159	0.001	0.001	0.000	0.000	0.000	0.000
138	A	337	LYS	1	0.907	0.946	58.833	0.005	0.005	0.000	0.000	0.000	0.000
139	A	338	GLY	0	-0.055	-0.028	59.737	0.000	0.000	0.000	0.000	0.000	0.000
140	A	339	LEU	0	-0.046	0.001	53.745	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	340	SER	0	0.008	-0.002	54.980	0.001	0.001	0.000	0.000	0.000	0.000
142	A	341	GLU	-1	-0.865	-0.942	56.080	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	342	GLU	-1	-0.783	-0.886	51.421	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	343	GLN	0	-0.002	0.007	51.586	0.000	0.000	0.000	0.000	0.000	0.000
145	A	344	ALA	0	0.007	-0.004	52.465	0.001	0.001	0.000	0.000	0.000	0.000
146	A	345	SER	0	0.000	-0.006	51.872	0.001	0.001	0.000	0.000	0.000	0.000
147	A	346	VAL	0	0.019	0.001	47.651	0.001	0.001	0.000	0.000	0.000	0.000
148	A	347	LEU	0	0.004	-0.002	49.898	0.001	0.001	0.000	0.000	0.000	0.000
149	A	348	ASP	-1	-0.797	-0.859	52.421	0.000	0.000	0.000	0.000	0.000	0.000
150	A	349	GLN	0	-0.019	-0.007	47.907	0.002	0.002	0.000	0.000	0.000	0.000
151	A	350	LEU	0	0.003	0.014	46.466	0.001	0.001	0.000	0.000	0.000	0.000
152	A	351	ALA	0	0.040	0.025	49.412	0.001	0.001	0.000	0.000	0.000	0.000
153	A	352	GLY	0	0.017	0.006	50.940	0.000	0.000	0.000	0.000	0.000	0.000
154	A	353	HIS	1	0.841	0.907	45.857	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	354	ARG	1	0.875	0.953	40.514	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	355	LEU	0	-0.013	-0.005	37.496	0.000	0.000	0.000	0.000	0.000	0.000
157	A	356	VAL	0	-0.010	0.008	42.124	0.000	0.000	0.000	0.000	0.000	0.000
158	A	357	VAL	0	-0.003	-0.007	39.535	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	358	LEU	0	0.008	0.006	42.261	0.000	0.000	0.000	0.000	0.000	0.000
160	A	359	THR	0	-0.016	-0.021	40.180	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	360	GLY	0	0.080	0.030	42.542	0.002	0.002	0.000	0.000	0.000	0.000
162	A	361	GLY	0	0.061	0.048	43.047	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	362	PRO	0	0.016	0.010	43.018	0.002	0.002	0.000	0.000	0.000	0.000
164	A	363	GLY	0	-0.014	-0.015	45.127	0.001	0.001	0.000	0.000	0.000	0.000
165	A	364	THR	0	-0.013	0.000	46.607	0.002	0.002	0.000	0.000	0.000	0.000
166	A	365	GLY	0	0.053	0.028	48.674	0.000	0.000	0.000	0.000	0.000	0.000
167	A	366	LYS	1	0.885	0.944	41.818	0.025	0.025	0.000	0.000	0.000	0.000
168	A	367	SER	0	0.040	0.038	47.496	0.002	0.002	0.000	0.000	0.000	0.000
169	A	368	THR	0	0.016	0.004	48.393	0.002	0.002	0.000	0.000	0.000	0.000
170	A	369	THR	0	-0.011	-0.021	49.113	0.001	0.001	0.000	0.000	0.000	0.000
171	A	370	THR	0	0.020	0.000	45.141	0.001	0.001	0.000	0.000	0.000	0.000
172	A	371	LYS	1	0.791	0.904	48.211	0.007	0.007	0.000	0.000	0.000	0.000
173	A	372	ALA	0	-0.015	-0.001	50.931	0.001	0.001	0.000	0.000	0.000	0.000
174	A	373	VAL	0	0.001	-0.005	47.704	0.001	0.001	0.000	0.000	0.000	0.000
175	A	374	ALA	0	0.031	0.024	48.735	0.001	0.001	0.000	0.000	0.000	0.000
176	A	375	ASP	-1	-0.801	-0.887	50.496	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	376	LEU	0	-0.062	-0.020	53.575	0.001	0.001	0.000	0.000	0.000	0.000
178	A	377	ALA	0	0.053	0.028	50.441	0.001	0.001	0.000	0.000	0.000	0.000
179	A	378	GLU	-1	-0.748	-0.844	50.671	0.001	0.001	0.000	0.000	0.000	0.000
180	A	379	SER	0	-0.181	-0.096	53.774	0.001	0.001	0.000	0.000	0.000	0.000
181	A	380	LEU	0	-0.073	-0.035	54.095	0.000	0.000	0.000	0.000	0.000	0.000
182	A	381	GLY	0	-0.018	-0.002	55.466	0.001	0.001	0.000	0.000	0.000	0.000
183	A	382	LEU	0	-0.027	-0.004	50.089	0.001	0.001	0.000	0.000	0.000	0.000
184	A	383	GLU	-1	-0.918	-0.959	47.032	0.008	0.008	0.000	0.000	0.000	0.000
185	A	384	VAL	0	-0.039	-0.034	46.227	0.000	0.000	0.000	0.000	0.000	0.000
186	A	385	GLY	0	0.032	0.019	42.605	0.000	0.000	0.000	0.000	0.000	0.000
187	A	386	LEU	0	-0.052	-0.020	42.355	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	387	CYS	0	-0.018	0.004	37.180	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	388	ALA	0	0.058	0.029	36.701	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	389	PRO	0	0.021	0.010	31.462	0.001	0.001	0.000	0.000	0.000	0.000
191	A	390	THR	0	0.004	0.004	31.945	0.000	0.000	0.000	0.000	0.000	0.000
192	A	391	GLY	0	0.047	0.014	34.197	0.003	0.003	0.000	0.000	0.000	0.000
193	A	392	LYS	1	0.887	0.943	36.755	0.040	0.040	0.000	0.000	0.000	0.000
194	A	393	ALA	0	0.036	0.038	37.007	0.002	0.002	0.000	0.000	0.000	0.000
195	A	394	ALA	0	0.000	0.000	37.956	0.002	0.002	0.000	0.000	0.000	0.000
196	A	395	ARG	1	0.887	0.942	39.780	0.020	0.020	0.000	0.000	0.000	0.000
197	A	396	ARG	1	0.780	0.865	40.282	0.027	0.027	0.000	0.000	0.000	0.000
198	A	397	LEU	0	-0.012	-0.001	40.993	0.001	0.001	0.000	0.000	0.000	0.000
199	A	398	GLY	0	0.066	0.046	44.052	0.002	0.002	0.000	0.000	0.000	0.000
200	A	399	GLU	-1	-0.863	-0.929	45.981	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	400	VAL	0	-0.093	-0.055	46.651	0.001	0.001	0.000	0.000	0.000	0.000
202	A	401	THR	0	-0.061	-0.062	47.304	0.001	0.001	0.000	0.000	0.000	0.000
203	A	402	GLY	0	-0.021	-0.001	49.866	0.001	0.001	0.000	0.000	0.000	0.000
204	A	403	ARG	1	0.721	0.814	48.345	0.004	0.004	0.000	0.000	0.000	0.000
205	A	404	THR	0	0.023	0.011	44.434	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	405	ALA	0	0.039	0.031	42.230	0.001	0.001	0.000	0.000	0.000	0.000
207	A	406	SER	0	-0.050	-0.034	38.111	0.000	0.000	0.000	0.000	0.000	0.000
208	A	407	THR	0	0.002	0.011	33.772	0.000	0.000	0.000	0.000	0.000	0.000
209	A	408	VAL	0	0.038	-0.001	31.687	0.003	0.003	0.000	0.000	0.000	0.000
210	A	409	HIS	0	-0.007	-0.006	26.412	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	410	ARG	1	0.937	0.965	31.762	0.016	0.016	0.000	0.000	0.000	0.000
212	A	411	LEU	0	0.003	0.011	34.984	0.003	0.003	0.000	0.000	0.000	0.000
213	A	412	LEU	0	0.009	0.005	31.538	0.002	0.002	0.000	0.000	0.000	0.000
214	A	413	GLY	0	0.031	0.016	32.985	0.004	0.004	0.000	0.000	0.000	0.000
215	A	414	TYR	0	-0.062	-0.052	24.122	0.004	0.004	0.000	0.000	0.000	0.000
216	A	415	GLY	0	0.037	0.019	28.458	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	416	PRO	0	-0.016	-0.006	25.101	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	417	GLN	0	-0.004	0.011	24.433	0.007	0.007	0.000	0.000	0.000	0.000
219	A	418	GLY	0	0.011	0.013	25.774	0.005	0.005	0.000	0.000	0.000	0.000
220	A	419	PHE	0	-0.046	-0.054	26.250	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	420	ARG	1	0.814	0.885	29.434	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	421	HIS	0	-0.075	-0.029	32.330	0.001	0.001	0.000	0.000	0.000	0.000
223	A	422	ASN	0	-0.023	-0.028	30.882	0.001	0.001	0.000	0.000	0.000	0.000
224	A	423	HIS	0	0.031	0.011	29.927	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	424	LEU	0	-0.061	-0.028	31.580	0.001	0.001	0.000	0.000	0.000	0.000
226	A	425	GLU	-1	-0.785	-0.855	35.226	0.031	0.031	0.000	0.000	0.000	0.000
227	A	426	PRO	0	-0.001	0.006	36.559	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	427	ALA	0	0.029	0.014	37.332	0.000	0.000	0.000	0.000	0.000	0.000
229	A	428	PRO	0	-0.030	-0.004	38.977	0.000	0.000	0.000	0.000	0.000	0.000
230	A	429	TYR	0	0.006	-0.012	40.641	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	430	ASP	-1	-0.761	-0.871	43.522	0.013	0.013	0.000	0.000	0.000	0.000
232	A	431	LEU	0	-0.061	-0.041	44.583	0.000	0.000	0.000	0.000	0.000	0.000
233	A	432	LEU	0	0.018	0.021	37.979	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	433	ILE	0	0.008	-0.001	41.968	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	434	VAL	0	-0.011	-0.017	35.900	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	435	ASP	-1	-0.780	-0.878	38.954	-0.021	-0.021	0.000	0.000	0.000	0.000
237	A	436	GLU	-1	-0.880	-0.956	35.823	-0.033	-0.033	0.000	0.000	0.000	0.000
238	A	437	VAL	0	0.019	-0.003	34.247	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	438	SER	0	-0.020	-0.006	33.021	0.000	0.000	0.000	0.000	0.000	0.000
240	A	439	MET	0	-0.019	0.004	30.425	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	440	MET	0	-0.042	-0.006	28.770	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	441	GLY	0	0.076	0.035	25.586	0.001	0.001	0.000	0.000	0.000	0.000
243	A	442	ASP	-1	-0.826	-0.954	24.509	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	443	ALA	0	0.000	-0.002	22.553	0.007	0.007	0.000	0.000	0.000	0.000
245	A	444	LEU	0	0.034	0.028	24.697	0.008	0.008	0.000	0.000	0.000	0.000
246	A	445	MET	0	0.009	0.002	27.625	0.004	0.004	0.000	0.000	0.000	0.000
247	A	446	LEU	0	-0.043	-0.014	25.289	0.005	0.005	0.000	0.000	0.000	0.000
248	A	447	SER	0	-0.035	-0.032	26.798	0.006	0.006	0.000	0.000	0.000	0.000
249	A	448	LEU	0	0.022	0.012	29.268	0.002	0.002	0.000	0.000	0.000	0.000
250	A	449	LEU	0	-0.020	-0.026	32.473	0.002	0.002	0.000	0.000	0.000	0.000
251	A	450	ALA	0	-0.029	-0.022	30.937	0.002	0.002	0.000	0.000	0.000	0.000
252	A	451	ALA	0	0.008	0.012	32.922	0.004	0.004	0.000	0.000	0.000	0.000
253	A	452	VAL	0	-0.025	0.001	35.034	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	453	PRO	0	0.030	0.025	38.285	0.003	0.003	0.000	0.000	0.000	0.000
255	A	454	PRO	0	-0.018	-0.019	40.560	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	455	GLY	0	0.034	0.027	42.332	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	456	ALA	0	0.054	0.028	42.852	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	457	ARG	1	0.869	0.938	43.299	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	458	VAL	0	-0.015	-0.010	38.487	0.000	0.000	0.000	0.000	0.000	0.000
260	A	459	LEU	0	-0.019	0.005	41.876	0.000	0.000	0.000	0.000	0.000	0.000
261	A	460	LEU	0	-0.006	-0.005	36.390	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	461	VAL	0	0.011	-0.002	39.919	0.000	0.000	0.000	0.000	0.000	0.000
263	A	462	GLY	0	0.033	0.008	38.192	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	463	ASP	-1	-0.852	-0.920	37.854	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	464	THR	0	0.001	-0.032	36.621	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	465	ASP	-1	-0.865	-0.905	35.851	-0.035	-0.035	0.000	0.000	0.000	0.000
267	A	466	GLN	0	-0.055	-0.022	34.806	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	467	LEU	0	-0.028	-0.012	29.462	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	468	PRO	0	-0.023	0.005	27.497	0.005	0.005	0.000	0.000	0.000	0.000
270	A	469	PRO	0	-0.004	0.004	26.224	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	470	VAL	0	-0.015	0.000	22.406	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	471	ASP	-1	-0.917	-0.946	21.572	-0.081	-0.081	0.000	0.000	0.000	0.000
273	A	472	ALA	0	-0.002	-0.013	20.167	0.001	0.001	0.000	0.000	0.000	0.000
274	A	473	GLY	0	0.023	0.024	22.245	0.010	0.010	0.000	0.000	0.000	0.000
275	A	474	LEU	0	-0.030	-0.023	25.497	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	475	PRO	0	0.044	0.030	28.207	0.004	0.004	0.000	0.000	0.000	0.000
277	A	476	LEU	0	0.011	0.018	31.296	0.003	0.003	0.000	0.000	0.000	0.000
278	A	477	LEU	0	0.010	-0.008	32.701	0.002	0.002	0.000	0.000	0.000	0.000
279	A	478	ALA	0	-0.001	0.007	32.148	0.001	0.001	0.000	0.000	0.000	0.000
280	A	479	LEU	0	0.042	0.008	34.269	0.002	0.002	0.000	0.000	0.000	0.000
281	A	480	ALA	0	-0.021	-0.019	36.735	0.002	0.002	0.000	0.000	0.000	0.000
282	A	481	GLN	0	-0.071	-0.035	35.775	0.001	0.001	0.000	0.000	0.000	0.000
283	A	482	ALA	0	-0.004	-0.007	37.622	0.001	0.001	0.000	0.000	0.000	0.000
284	A	483	ALA	0	0.011	0.012	39.486	0.002	0.002	0.000	0.000	0.000	0.000
285	A	484	PRO	0	0.018	0.005	41.134	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	485	THR	0	-0.048	-0.006	41.331	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	486	ILE	0	0.007	0.016	44.448	0.000	0.000	0.000	0.000	0.000	0.000
288	A	487	LYS	1	0.944	0.963	43.360	0.017	0.017	0.000	0.000	0.000	0.000
289	A	488	LEU	0	-0.023	0.000	46.218	0.000	0.000	0.000	0.000	0.000	0.000
290	A	489	THR	0	0.000	-0.017	47.674	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	490	GLN	0	-0.047	-0.025	50.020	0.000	0.000	0.000	0.000	0.000	0.000
292	A	491	VAL	0	-0.018	-0.008	49.901	0.000	0.000	0.000	0.000	0.000	0.000
293	A	492	TYR	0	0.005	-0.004	52.263	0.001	0.001	0.000	0.000	0.000	0.000
294	A	493	ARG	1	0.976	0.976	54.521	0.013	0.013	0.000	0.000	0.000	0.000
295	A	494	GLN	0	-0.026	-0.022	54.911	0.000	0.000	0.000	0.000	0.000	0.000
296	A	495	ALA	0	0.028	0.024	50.742	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	496	ALA	0	0.042	0.019	52.301	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	497	LYS	1	0.934	0.984	54.254	0.019	0.019	0.000	0.000	0.000	0.000
299	A	498	ASN	0	-0.009	-0.012	50.203	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	499	PRO	0	0.040	0.018	50.986	0.000	0.000	0.000	0.000	0.000	0.000
301	A	500	ILE	0	0.029	0.035	45.419	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	501	ILE	0	-0.006	-0.008	46.267	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	502	GLN	0	-0.055	-0.039	47.582	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	503	ALA	0	0.033	0.016	45.774	0.000	0.000	0.000	0.000	0.000	0.000
305	A	504	ALA	0	-0.015	0.000	43.316	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	505	HIS	0	0.028	-0.003	43.537	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	506	GLY	0	0.050	0.042	45.646	0.000	0.000	0.000	0.000	0.000	0.000
308	A	507	LEU	0	-0.014	-0.007	40.044	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	508	LEU	0	-0.045	-0.020	40.361	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	509	HIS	0	-0.062	-0.038	42.187	0.001	0.001	0.000	0.000	0.000	0.000
311	A	510	GLY	0	-0.034	0.001	41.286	0.000	0.000	0.000	0.000	0.000	0.000
312	A	511	GLU	-1	-0.968	-0.983	42.312	-0.035	-0.035	0.000	0.000	0.000	0.000
313	A	512	ALA	0	-0.017	-0.024	42.976	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	513	PRO	0	-0.011	-0.013	42.847	0.002	0.002	0.000	0.000	0.000	0.000
315	A	514	ALA	0	0.015	0.018	46.002	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	515	TRP	0	-0.032	-0.021	42.843	0.002	0.002	0.000	0.000	0.000	0.000
317	A	516	GLY	0	0.032	0.005	49.464	0.001	0.001	0.000	0.000	0.000	0.000
318	A	517	ASP	-1	-0.787	-0.841	52.338	-0.027	-0.027	0.000	0.000	0.000	0.000
319	A	518	LYS	1	0.975	0.976	52.161	0.025	0.025	0.000	0.000	0.000	0.000
320	A	519	ARG	1	0.780	0.854	51.278	0.026	0.026	0.000	0.000	0.000	0.000
321	A	520	LEU	0	0.016	0.019	46.265	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	521	ASN	0	-0.046	-0.029	48.069	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	522	LEU	0	0.056	0.033	42.331	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	523	THR	0	-0.043	-0.007	45.201	0.001	0.001	0.000	0.000	0.000	0.000
325	A	524	GLU	-1	-0.765	-0.897	43.853	-0.057	-0.057	0.000	0.000	0.000	0.000
326	A	525	ILE	0	-0.114	-0.059	39.785	0.002	0.002	0.000	0.000	0.000	0.000
327	A	526	GLU	-1	-0.822	-0.908	39.821	-0.071	-0.071	0.000	0.000	0.000	0.000
328	A	527	PRO	0	-0.025	-0.019	34.957	0.001	0.001	0.000	0.000	0.000	0.000
329	A	528	ASP	-1	-0.863	-0.954	33.896	-0.095	-0.095	0.000	0.000	0.000	0.000
330	A	529	GLY	0	0.013	0.003	35.829	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	530	GLY	0	0.008	0.003	38.365	0.005	0.005	0.000	0.000	0.000	0.000
332	A	531	ALA	0	0.021	0.003	36.614	0.004	0.004	0.000	0.000	0.000	0.000
333	A	532	ARG	1	0.963	0.986	38.761	0.062	0.062	0.000	0.000	0.000	0.000
334	A	533	ARG	1	0.855	0.918	41.820	0.054	0.054	0.000	0.000	0.000	0.000
335	A	534	VAL	0	0.035	0.011	39.364	0.003	0.003	0.000	0.000	0.000	0.000
336	A	535	ALA	0	0.037	0.010	41.470	0.002	0.002	0.000	0.000	0.000	0.000
337	A	536	LEU	0	-0.045	-0.023	43.070	0.003	0.003	0.000	0.000	0.000	0.000
338	A	537	MET	0	0.037	0.031	44.956	0.001	0.001	0.000	0.000	0.000	0.000
339	A	538	VAL	0	0.001	0.006	42.172	0.002	0.002	0.000	0.000	0.000	0.000
340	A	539	ARG	1	0.938	0.975	45.571	0.042	0.042	0.000	0.000	0.000	0.000
341	A	540	GLU	-1	-0.994	-0.988	48.540	-0.037	-0.037	0.000	0.000	0.000	0.000
342	A	541	LEU	0	-0.054	-0.028	46.564	0.002	0.002	0.000	0.000	0.000	0.000
343	A	542	GLY	0	-0.009	-0.002	50.064	0.001	0.001	0.000	0.000	0.000	0.000
344	A	543	GLY	0	-0.004	0.003	47.114	0.001	0.001	0.000	0.000	0.000	0.000
345	A	544	PRO	0	0.001	-0.025	42.615	0.000	0.000	0.000	0.000	0.000	0.000
346	A	545	GLY	0	0.002	0.019	44.236	0.000	0.000	0.000	0.000	0.000	0.000
347	A	546	ALA	0	-0.032	-0.001	46.847	0.002	0.002	0.000	0.000	0.000	0.000
348	A	547	VAL	0	-0.048	-0.009	43.621	0.000	0.000	0.000	0.000	0.000	0.000
349	A	548	GLN	0	-0.010	0.010	37.875	0.001	0.001	0.000	0.000	0.000	0.000
350	A	549	VAL	0	0.029	0.012	37.101	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	550	LEU	0	-0.007	-0.007	35.350	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	551	THR	0	0.001	0.005	31.698	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	552	PRO	0	0.029	0.017	30.101	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	553	MET	0	-0.027	0.012	26.437	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	554	ARG	1	0.963	0.981	21.930	0.155	0.155	0.000	0.000	0.000	0.000
356	A	555	LYS	1	0.786	0.882	22.920	0.156	0.156	0.000	0.000	0.000	0.000
357	A	556	GLY	0	0.054	0.025	26.345	0.002	0.002	0.000	0.000	0.000	0.000
358	A	557	PRO	0	0.045	0.018	28.435	0.005	0.005	0.000	0.000	0.000	0.000
359	A	558	LEU	0	-0.001	0.014	32.109	0.000	0.000	0.000	0.000	0.000	0.000
360	A	559	GLY	0	0.016	0.041	29.813	0.002	0.002	0.000	0.000	0.000	0.000
361	A	560	MET	0	-0.047	-0.017	29.028	0.004	0.004	0.000	0.000	0.000	0.000
362	A	561	ASP	-1	-0.788	-0.892	26.812	-0.119	-0.119	0.000	0.000	0.000	0.000
363	A	562	HIS	0	-0.011	0.006	30.455	0.006	0.006	0.000	0.000	0.000	0.000
364	A	563	LEU	0	0.001	-0.002	32.775	0.006	0.006	0.000	0.000	0.000	0.000
365	A	564	ASN	0	0.006	-0.019	32.639	0.009	0.009	0.000	0.000	0.000	0.000
366	A	565	TYR	0	0.027	0.032	34.054	0.004	0.004	0.000	0.000	0.000	0.000
367	A	566	HIS	0	-0.032	-0.029	35.830	0.006	0.006	0.000	0.000	0.000	0.000
368	A	567	LEU	0	-0.022	-0.016	37.775	0.004	0.004	0.000	0.000	0.000	0.000
369	A	568	GLN	0	-0.031	-0.027	36.638	0.002	0.002	0.000	0.000	0.000	0.000
370	A	569	ALA	0	-0.008	-0.005	39.817	0.003	0.003	0.000	0.000	0.000	0.000
371	A	570	LEU	0	-0.088	-0.037	41.615	0.003	0.003	0.000	0.000	0.000	0.000
372	A	571	PHE	0	-0.041	-0.047	42.688	0.003	0.003	0.000	0.000	0.000	0.000
373	A	572	ASN	0	-0.030	-0.017	41.430	0.004	0.004	0.000	0.000	0.000	0.000
374	A	573	PRO	0	-0.001	0.014	42.723	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	574	GLY	0	0.002	-0.010	42.968	0.003	0.003	0.000	0.000	0.000	0.000
376	A	575	GLU	-1	-0.978	-0.985	40.806	-0.051	-0.051	0.000	0.000	0.000	0.000
377	A	576	GLY	0	0.011	0.008	39.379	0.003	0.003	0.000	0.000	0.000	0.000
378	A	577	GLY	0	-0.005	-0.014	37.903	0.003	0.003	0.000	0.000	0.000	0.000
379	A	578	VAL	0	-0.043	-0.009	33.051	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	579	ARG	1	0.827	0.902	27.260	0.098	0.098	0.000	0.000	0.000	0.000
381	A	580	ILE	0	0.030	0.039	29.256	0.003	0.003	0.000	0.000	0.000	0.000
382	A	581	ALA	0	-0.023	0.002	24.829	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	582	GLU	-1	-0.854	-0.937	25.366	-0.154	-0.154	0.000	0.000	0.000	0.000
384	A	583	GLY	0	-0.012	-0.004	28.241	0.007	0.007	0.000	0.000	0.000	0.000
385	A	584	GLU	-1	-0.819	-0.894	31.543	-0.060	-0.060	0.000	0.000	0.000	0.000
386	A	585	ALA	0	0.005	0.006	34.398	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	586	ARG	1	0.841	0.905	36.088	0.056	0.056	0.000	0.000	0.000	0.000
388	A	587	PRO	0	0.001	-0.009	39.903	0.000	0.000	0.000	0.000	0.000	0.000
389	A	588	GLY	0	0.038	0.025	42.683	0.000	0.000	0.000	0.000	0.000	0.000
390	A	589	ASP	-1	-0.747	-0.823	37.943	-0.053	-0.053	0.000	0.000	0.000	0.000
391	A	590	THR	0	-0.019	0.003	37.251	0.003	0.003	0.000	0.000	0.000	0.000
392	A	591	VAL	0	-0.008	-0.015	32.888	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	592	VAL	0	-0.051	-0.026	30.827	0.003	0.003	0.000	0.000	0.000	0.000
394	A	593	GLN	0	0.038	0.038	27.091	-0.006	-0.006	0.000	0.000	0.000	0.000
395	A	594	THR	0	-0.081	-0.055	24.703	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	595	LYS	1	0.890	0.923	19.746	0.103	0.103	0.000	0.000	0.000	0.000
397	A	596	ASN	0	0.017	0.015	24.506	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	597	ASP	-1	-0.782	-0.864	24.797	-0.024	-0.024	0.000	0.000	0.000	0.000
399	A	598	TYR	0	-0.012	-0.024	22.739	0.005	0.005	0.000	0.000	0.000	0.000
400	A	599	ASN	0	-0.075	-0.032	25.657	0.012	0.012	0.000	0.000	0.000	0.000
401	A	600	ASN	0	-0.023	-0.023	29.313	0.005	0.005	0.000	0.000	0.000	0.000
402	A	601	GLU	-1	-0.935	-0.956	30.990	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	602	ILE	0	-0.013	0.022	30.407	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	603	PHE	0	0.032	0.005	28.479	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	604	ASN	0	-0.003	-0.005	24.694	-0.006	-0.006	0.000	0.000	0.000	0.000
406	A	605	GLY	0	-0.023	-0.011	28.041	0.003	0.003	0.000	0.000	0.000	0.000
407	A	606	THR	0	-0.078	-0.048	30.403	0.003	0.003	0.000	0.000	0.000	0.000
408	A	607	LEU	0	-0.020	-0.021	33.209	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	608	GLY	0	0.070	0.028	35.735	0.004	0.004	0.000	0.000	0.000	0.000
410	A	609	MET	0	-0.059	-0.019	37.485	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	610	VAL	0	-0.006	0.011	37.222	0.002	0.002	0.000	0.000	0.000	0.000
412	A	611	LEU	0	0.036	0.018	39.848	0.001	0.001	0.000	0.000	0.000	0.000
413	A	612	LYS	1	0.793	0.878	41.056	0.028	0.028	0.000	0.000	0.000	0.000
414	A	613	ALA	0	0.005	0.021	37.883	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	614	GLU	-1	-0.790	-0.882	38.521	-0.027	-0.027	0.000	0.000	0.000	0.000
416	A	615	GLY	0	0.021	0.008	38.186	0.001	0.001	0.000	0.000	0.000	0.000
417	A	616	ALA	0	-0.035	-0.024	32.713	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	617	ARG	1	0.823	0.900	33.127	0.019	0.019	0.000	0.000	0.000	0.000
419	A	618	LEU	0	-0.010	-0.006	33.213	0.000	0.000	0.000	0.000	0.000	0.000
420	A	619	THR	0	-0.012	-0.005	35.543	0.002	0.002	0.000	0.000	0.000	0.000
421	A	620	VAL	0	-0.026	-0.028	35.096	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	621	ASP	-1	-0.845	-0.915	38.057	-0.019	-0.019	0.000	0.000	0.000	0.000
423	A	622	PHE	0	-0.011	-0.020	32.978	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	623	ASP	-1	-0.969	-0.987	37.933	-0.018	-0.018	0.000	0.000	0.000	0.000
425	A	624	GLY	0	0.030	0.027	40.740	0.002	0.002	0.000	0.000	0.000	0.000
426	A	625	ASN	0	-0.073	-0.036	35.141	0.003	0.003	0.000	0.000	0.000	0.000
427	A	626	VAL	0	-0.020	-0.015	38.086	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	627	VAL	0	0.012	0.014	33.906	0.002	0.002	0.000	0.000	0.000	0.000
429	A	628	GLU	-1	-0.856	-0.925	35.780	-0.019	-0.019	0.000	0.000	0.000	0.000
430	A	629	LEU	0	-0.021	0.004	30.864	0.001	0.001	0.000	0.000	0.000	0.000
431	A	630	THR	0	-0.019	-0.059	30.110	0.001	0.001	0.000	0.000	0.000	0.000
432	A	631	GLY	0	0.042	-0.001	27.318	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	632	ALA	0	0.000	0.018	22.712	-0.008	-0.008	0.000	0.000	0.000	0.000
434	A	633	GLU	-1	-0.796	-0.885	24.437	-0.047	-0.047	0.000	0.000	0.000	0.000
435	A	634	LEU	0	0.025	0.025	26.541	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	635	PHE	0	-0.051	-0.035	22.504	-0.007	-0.007	0.000	0.000	0.000	0.000
437	A	636	ASN	0	-0.035	-0.009	22.776	-0.024	-0.024	0.000	0.000	0.000	0.000
438	A	637	LEU	0	0.061	0.047	25.416	0.005	0.005	0.000	0.000	0.000	0.000
439	A	638	GLN	0	-0.018	-0.026	28.204	-0.018	-0.018	0.000	0.000	0.000	0.000
440	A	639	LEU	0	0.065	0.024	30.038	0.006	0.006	0.000	0.000	0.000	0.000
441	A	640	GLY	0	-0.015	-0.016	32.638	-0.005	-0.005	0.000	0.000	0.000	0.000
442	A	641	TYR	0	-0.014	-0.026	35.128	0.004	0.004	0.000	0.000	0.000	0.000
443	A	642	ALA	0	-0.047	-0.022	34.958	0.002	0.002	0.000	0.000	0.000	0.000
444	A	643	LEU	0	0.025	0.016	32.721	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	644	THR	0	0.016	-0.004	27.848	0.000	0.000	0.000	0.000	0.000	0.000
446	A	645	VAL	0	0.014	0.010	31.032	0.003	0.003	0.000	0.000	0.000	0.000
447	A	646	HIS	0	0.053	0.016	27.095	0.007	0.007	0.000	0.000	0.000	0.000
448	A	647	ARG	1	0.813	0.895	27.024	0.096	0.096	0.000	0.000	0.000	0.000
449	A	648	ALA	0	0.014	0.022	30.767	0.004	0.004	0.000	0.000	0.000	0.000
450	A	649	GLN	0	0.000	-0.021	29.175	0.008	0.008	0.000	0.000	0.000	0.000
451	A	650	GLY	0	0.030	0.014	34.049	0.001	0.001	0.000	0.000	0.000	0.000
452	A	651	SER	0	-0.058	-0.019	36.148	0.003	0.003	0.000	0.000	0.000	0.000
453	A	652	GLU	-1	-0.811	-0.883	38.387	-0.029	-0.029	0.000	0.000	0.000	0.000
454	A	653	TRP	0	0.020	-0.001	36.872	0.000	0.000	0.000	0.000	0.000	0.000
455	A	654	GLY	0	0.049	0.031	43.966	0.000	0.000	0.000	0.000	0.000	0.000
456	A	655	THR	0	-0.084	-0.061	46.471	0.000	0.000	0.000	0.000	0.000	0.000
457	A	656	VAL	0	0.037	0.019	40.411	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	657	LEU	0	0.011	0.006	41.375	0.001	0.001	0.000	0.000	0.000	0.000
459	A	658	GLY	0	0.037	0.015	38.549	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	659	VAL	0	-0.046	-0.016	36.294	0.001	0.001	0.000	0.000	0.000	0.000
461	A	660	LEU	0	-0.016	-0.015	34.511	-0.004	-0.004	0.000	0.000	0.000	0.000
462	A	661	HIS	0	0.083	0.046	35.057	0.000	0.000	0.000	0.000	0.000	0.000
463	A	662	GLU	-1	-0.713	-0.814	34.172	-0.077	-0.077	0.000	0.000	0.000	0.000
464	A	663	ALA	0	-0.027	-0.015	31.638	-0.006	-0.006	0.000	0.000	0.000	0.000
465	A	664	HIS	0	-0.018	-0.034	29.711	-0.005	-0.005	0.000	0.000	0.000	0.000
466	A	665	MET	0	0.019	0.014	29.073	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	666	PRO	0	-0.004	-0.002	25.142	0.005	0.005	0.000	0.000	0.000	0.000
468	A	667	MET	0	0.005	0.004	26.452	0.000	0.000	0.000	0.000	0.000	0.000
469	A	668	LEU	0	-0.045	-0.004	28.771	0.007	0.007	0.000	0.000	0.000	0.000
470	A	669	SER	0	0.011	0.001	30.956	0.001	0.001	0.000	0.000	0.000	0.000
471	A	670	ARG	1	0.865	0.941	33.061	0.046	0.046	0.000	0.000	0.000	0.000
472	A	671	ASN	0	0.002	-0.014	32.693	0.000	0.000	0.000	0.000	0.000	0.000
473	A	672	LEU	0	-0.005	0.020	30.540	0.001	0.001	0.000	0.000	0.000	0.000
474	A	673	VAL	0	0.038	0.006	33.361	0.002	0.002	0.000	0.000	0.000	0.000
475	A	674	TYR	0	-0.023	-0.015	36.828	0.003	0.003	0.000	0.000	0.000	0.000
476	A	675	THR	0	0.004	-0.007	33.788	0.002	0.002	0.000	0.000	0.000	0.000
477	A	676	ALA	0	-0.039	-0.025	35.899	0.002	0.002	0.000	0.000	0.000	0.000
478	A	677	LEU	0	-0.021	0.001	37.412	0.002	0.002	0.000	0.000	0.000	0.000
479	A	678	THR	0	-0.027	-0.036	39.463	0.003	0.003	0.000	0.000	0.000	0.000
480	A	679	ARG	1	0.816	0.917	36.427	0.044	0.044	0.000	0.000	0.000	0.000
481	A	680	ALA	0	-0.016	-0.005	40.513	0.001	0.001	0.000	0.000	0.000	0.000
482	A	681	ARG	1	0.880	0.939	44.141	0.028	0.028	0.000	0.000	0.000	0.000
483	A	682	ASP	-1	-0.889	-0.945	47.604	-0.026	-0.026	0.000	0.000	0.000	0.000
484	A	683	ARG	1	0.868	0.918	48.657	0.033	0.033	0.000	0.000	0.000	0.000
485	A	684	PHE	0	0.010	0.005	40.445	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	685	PHE	0	0.015	0.007	44.773	0.002	0.002	0.000	0.000	0.000	0.000
487	A	686	SER	0	-0.002	-0.010	40.648	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	687	ALA	0	0.013	-0.008	40.930	0.002	0.002	0.000	0.000	0.000	0.000
489	A	688	GLY	0	0.022	-0.001	39.136	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	689	SER	0	0.020	-0.022	38.784	0.001	0.001	0.000	0.000	0.000	0.000
491	A	690	ALA	0	-0.017	-0.019	40.462	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	691	SER	0	-0.001	-0.025	39.844	0.002	0.002	0.000	0.000	0.000	0.000
493	A	692	ALA	0	0.016	0.024	36.182	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	693	TRP	0	0.017	-0.018	37.051	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	694	GLN	0	-0.015	0.001	39.492	0.000	0.000	0.000	0.000	0.000	0.000
496	A	695	ILE	0	-0.004	0.002	34.365	0.001	0.001	0.000	0.000	0.000	0.000
497	A	696	ALA	0	-0.029	-0.016	35.020	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	697	ALA	0	-0.008	0.004	36.041	0.001	0.001	0.000	0.000	0.000	0.000
499	A	698	ALA	0	0.039	0.024	37.938	0.002	0.002	0.000	0.000	0.000	0.000
500	A	699	ARG	1	0.831	0.913	28.647	0.092	0.092	0.000	0.000	0.000	0.000
501	A	700	GLN	0	0.010	0.002	34.220	0.000	0.000	0.000	0.000	0.000	0.000
502	A	701	ARG	1	0.907	0.960	29.289	0.053	0.053	0.000	0.000	0.000	0.000
503	A	702	GLU	-1	-0.896	-0.960	25.589	-0.082	-0.082	0.000	0.000	0.000	0.000
504	A	703	ALA	0	-0.014	0.004	28.364	0.003	0.003	0.000	0.000	0.000	0.000
505	A	704	ARG	1	0.797	0.877	24.144	0.071	0.071	0.000	0.000	0.000	0.000
506	A	705	ASN	0	-0.015	-0.020	21.604	0.010	0.010	0.000	0.000	0.000	0.000
507	A	706	THR	0	-0.042	-0.041	23.562	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	707	ALA	0	0.041	0.012	25.885	0.000	0.000	0.000	0.000	0.000	0.000
509	A	708	LEU	0	-0.034	-0.008	27.787	0.005	0.005	0.000	0.000	0.000	0.000
510	A	709	LEU	0	0.000	0.007	29.172	0.004	0.004	0.000	0.000	0.000	0.000
511	A	710	GLU	-1	-0.790	-0.895	31.205	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	711	ARG	1	0.751	0.865	24.440	-0.020	-0.020	0.000	0.000	0.000	0.000
513	A	712	ILE	0	-0.016	0.003	31.636	0.003	0.003	0.000	0.000	0.000	0.000
514	A	713	ARG	1	0.850	0.916	34.509	0.006	0.006	0.000	0.000	0.000	0.000
515	A	714	ALA	0	0.014	0.003	33.757	0.001	0.001	0.000	0.000	0.000	0.000
516	A	715	HIS	0	-0.034	-0.031	31.246	0.002	0.002	0.000	0.000	0.000	0.000
517	A	716	LEU	0	-0.060	-0.029	36.263	0.001	0.001	0.000	0.000	0.000	0.000
518	A	717	GLU	-1	-0.923	-0.935	39.645	0.008	0.008	0.000	0.000	0.000	0.000
519	A	718	HIS	0	-0.050	-0.028	39.552	0.001	0.001	0.000	0.000	0.000	0.000
520	A	719	HIS	0	-0.047	-0.022	36.020	0.005	0.005	0.000	0.000	0.000	0.000
521	A	720	HIS	0	-0.028	0.000	41.162	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:193:PHE)