FMO DATABASE

FMODB ID: 49Z4N

Calculation Name: 1R5B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R5B

Chain ID: A

ChEMBL ID:

UniProt ID: O74718

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	409
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6888480.265589
FMO2-HF: Nuclear repulsion	6725349.219029
FMO2-HF: Total energy	-163131.04656
FMO2-MP2: Total energy	-163600.639953

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:215:THR)

Summations of interaction energy for fragment #1(A:215:THR)

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.
-3.774	-0.636	3.162	-3.01	-3.29	-0.017

Interaction energy analysis for fragmet #1(A:215:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.064 / q_NPA : -0.057

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	217	ASP	-1	-0.903	-0.932	3.849	0.253	1.428	-0.011	-0.584	-0.580	0.000
4	A	218	ALA	0	-0.072	-0.036	6.935	0.121	0.121	0.000	0.000	0.000	0.000
5	A	219	THR	0	-0.061	-0.046	9.245	-0.045	-0.045	0.000	0.000	0.000	0.000
6	A	220	ASP	-1	-0.852	-0.909	12.439	-0.639	-0.639	0.000	0.000	0.000	0.000
7	A	221	LEU	0	-0.047	-0.004	14.007	0.103	0.103	0.000	0.000	0.000	0.000
8	A	222	GLN	0	-0.054	-0.048	16.385	0.079	0.079	0.000	0.000	0.000	0.000
9	A	223	ASN	0	-0.013	-0.024	15.267	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	224	GLU	-1	-0.881	-0.905	15.911	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	225	VAL	0	-0.077	-0.046	18.925	0.026	0.026	0.000	0.000	0.000	0.000
12	A	226	ASP	-1	-0.911	-0.959	22.598	-0.084	-0.084	0.000	0.000	0.000	0.000
13	A	227	GLN	0	0.043	0.017	26.046	0.015	0.015	0.000	0.000	0.000	0.000
14	A	228	GLU	-1	-0.982	-0.991	29.808	-0.096	-0.096	0.000	0.000	0.000	0.000
15	A	229	LEU	0	-0.019	-0.005	29.019	0.002	0.002	0.000	0.000	0.000	0.000
16	A	230	LEU	0	-0.009	-0.009	25.911	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	231	LYS	1	0.957	0.980	29.375	0.091	0.091	0.000	0.000	0.000	0.000
18	A	232	ASP	-1	-0.953	-0.973	32.202	-0.060	-0.060	0.000	0.000	0.000	0.000
19	A	233	MET	0	-0.008	0.030	28.239	0.002	0.002	0.000	0.000	0.000	0.000
20	A	234	TYR	0	-0.054	-0.020	24.155	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	235	GLY	0	-0.032	-0.006	29.165	0.000	0.000	0.000	0.000	0.000	0.000
22	A	236	LYS	1	0.870	0.936	30.594	0.105	0.105	0.000	0.000	0.000	0.000
23	A	237	GLU	-1	-0.763	-0.851	28.944	-0.208	-0.208	0.000	0.000	0.000	0.000
24	A	238	HIS	0	-0.076	-0.034	31.419	0.014	0.014	0.000	0.000	0.000	0.000
25	A	239	VAL	0	0.022	0.014	32.664	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	240	ASN	0	-0.025	-0.001	35.151	0.013	0.013	0.000	0.000	0.000	0.000
27	A	241	ILE	0	-0.006	0.001	37.562	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	242	VAL	0	0.004	0.012	39.842	0.007	0.007	0.000	0.000	0.000	0.000
29	A	243	PHE	0	0.023	0.010	42.603	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	244	ILE	0	0.001	-0.009	44.350	0.005	0.005	0.000	0.000	0.000	0.000
31	A	245	GLY	0	0.079	0.033	47.254	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	246	HIS	0	0.001	0.007	50.180	0.001	0.001	0.000	0.000	0.000	0.000
33	A	247	VAL	0	0.023	0.000	53.527	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	248	ASP	-1	-0.863	-0.932	55.683	-0.058	-0.058	0.000	0.000	0.000	0.000
35	A	249	ALA	0	-0.051	-0.014	52.077	0.000	0.000	0.000	0.000	0.000	0.000
36	A	250	GLY	0	0.014	-0.004	52.319	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	251	LYS	1	0.970	0.983	48.785	0.075	0.075	0.000	0.000	0.000	0.000
38	A	252	SER	0	0.021	0.001	49.353	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	253	THR	0	0.007	0.016	51.774	0.000	0.000	0.000	0.000	0.000	0.000
40	A	254	LEU	0	0.025	0.018	44.923	0.000	0.000	0.000	0.000	0.000	0.000
41	A	255	GLY	0	0.030	0.016	46.702	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	256	GLY	0	0.036	0.014	47.783	0.000	0.000	0.000	0.000	0.000	0.000
43	A	257	ASN	0	0.040	-0.003	48.575	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	258	ILE	0	0.009	0.011	42.880	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	259	LEU	0	-0.016	-0.013	45.565	0.000	0.000	0.000	0.000	0.000	0.000
46	A	260	PHE	0	-0.043	-0.017	47.171	0.002	0.002	0.000	0.000	0.000	0.000
47	A	261	LEU	0	-0.011	-0.004	45.525	0.001	0.001	0.000	0.000	0.000	0.000
48	A	262	THR	0	-0.073	-0.032	41.738	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	263	GLY	0	-0.018	0.000	44.128	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	264	MET	0	-0.053	-0.006	42.553	0.002	0.002	0.000	0.000	0.000	0.000
51	A	265	VAL	0	-0.047	-0.016	47.267	0.004	0.004	0.000	0.000	0.000	0.000
52	A	266	ASP	-1	-0.823	-0.914	50.951	-0.052	-0.052	0.000	0.000	0.000	0.000
53	A	267	LYS	1	1.003	0.985	53.639	0.048	0.048	0.000	0.000	0.000	0.000
54	A	268	ARG	1	0.984	0.984	55.713	0.042	0.042	0.000	0.000	0.000	0.000
55	A	269	THR	0	-0.039	-0.019	53.993	0.001	0.001	0.000	0.000	0.000	0.000
56	A	270	MET	0	0.005	0.015	51.925	0.000	0.000	0.000	0.000	0.000	0.000
57	A	271	GLU	-1	-0.847	-0.938	54.530	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	272	LYS	1	0.796	0.893	57.667	0.048	0.048	0.000	0.000	0.000	0.000
59	A	273	ILE	0	0.031	0.013	52.207	0.001	0.001	0.000	0.000	0.000	0.000
60	A	274	GLU	-1	-0.918	-0.955	55.856	-0.060	-0.060	0.000	0.000	0.000	0.000
61	A	275	ARG	1	0.861	0.940	57.259	0.048	0.048	0.000	0.000	0.000	0.000
62	A	276	GLU	-1	-0.947	-0.979	58.378	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	277	ALA	0	-0.016	0.009	55.939	0.000	0.000	0.000	0.000	0.000	0.000
64	A	278	LYS	1	0.897	0.955	57.856	0.045	0.045	0.000	0.000	0.000	0.000
65	A	279	GLU	-1	-0.980	-0.981	56.863	-0.056	-0.056	0.000	0.000	0.000	0.000
66	A	308	ARG	1	0.865	0.925	44.460	0.081	0.081	0.000	0.000	0.000	0.000
67	A	309	ALA	0	0.017	0.020	45.788	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	310	TYR	0	0.012	-0.003	41.533	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	311	PHE	0	0.014	-0.003	39.696	0.005	0.005	0.000	0.000	0.000	0.000
70	A	312	GLU	-1	-0.857	-0.944	38.102	-0.105	-0.105	0.000	0.000	0.000	0.000
71	A	313	THR	0	-0.007	-0.022	34.307	0.006	0.006	0.000	0.000	0.000	0.000
72	A	314	GLU	-1	-0.944	-0.982	31.549	-0.148	-0.148	0.000	0.000	0.000	0.000
73	A	315	HIS	1	0.870	0.906	28.853	0.185	0.185	0.000	0.000	0.000	0.000
74	A	316	ARG	1	0.823	0.918	28.274	0.202	0.202	0.000	0.000	0.000	0.000
75	A	317	ARG	1	0.874	0.947	33.767	0.105	0.105	0.000	0.000	0.000	0.000
76	A	318	PHE	0	0.010	-0.009	34.696	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	319	SER	0	-0.020	-0.013	38.645	0.010	0.010	0.000	0.000	0.000	0.000
78	A	320	LEU	0	-0.004	-0.010	41.147	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	321	LEU	0	-0.047	-0.026	40.798	0.005	0.005	0.000	0.000	0.000	0.000
80	A	322	ASP	-1	-0.860	-0.939	44.693	-0.074	-0.074	0.000	0.000	0.000	0.000
81	A	323	ALA	0	-0.050	-0.033	47.057	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	324	PRO	0	0.011	0.019	47.320	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	336	GLY	0	0.049	0.015	37.174	0.002	0.002	0.000	0.000	0.000	0.000
84	A	337	ALA	0	0.000	-0.017	37.927	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	338	SER	0	-0.032	-0.020	40.029	0.005	0.005	0.000	0.000	0.000	0.000
86	A	339	GLN	0	-0.050	-0.008	36.719	0.006	0.006	0.000	0.000	0.000	0.000
87	A	340	ALA	0	0.000	-0.015	38.024	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	341	ASP	-1	-0.771	-0.875	33.466	-0.164	-0.164	0.000	0.000	0.000	0.000
89	A	342	ILE	0	0.059	0.018	34.157	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	343	GLY	0	0.057	0.019	36.872	0.008	0.008	0.000	0.000	0.000	0.000
91	A	344	VAL	0	-0.007	-0.008	39.707	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	345	LEU	0	-0.017	-0.007	42.012	0.006	0.006	0.000	0.000	0.000	0.000
93	A	346	VAL	0	-0.033	-0.022	44.869	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	347	ILE	0	-0.021	-0.009	47.405	0.004	0.004	0.000	0.000	0.000	0.000
95	A	348	SER	0	-0.029	-0.026	49.610	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	349	ALA	0	0.101	0.033	50.839	0.000	0.000	0.000	0.000	0.000	0.000
97	A	350	ARG	1	0.888	0.975	52.715	0.060	0.060	0.000	0.000	0.000	0.000
98	A	351	ARG	1	0.946	0.973	56.151	0.064	0.064	0.000	0.000	0.000	0.000
99	A	352	GLY	0	0.005	0.008	58.594	0.002	0.002	0.000	0.000	0.000	0.000
100	A	353	GLU	-1	-0.797	-0.900	56.938	-0.065	-0.065	0.000	0.000	0.000	0.000
101	A	354	PHE	0	-0.041	-0.004	50.050	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	355	GLU	-1	-0.796	-0.901	54.904	-0.069	-0.069	0.000	0.000	0.000	0.000
103	A	356	ALA	0	0.076	0.047	56.863	0.000	0.000	0.000	0.000	0.000	0.000
104	A	357	GLY	0	-0.035	-0.008	54.738	0.001	0.001	0.000	0.000	0.000	0.000
105	A	358	PHE	0	-0.086	-0.069	50.136	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	359	GLU	-1	-0.928	-0.953	55.328	-0.057	-0.057	0.000	0.000	0.000	0.000
107	A	360	ARG	1	0.926	0.947	58.555	0.049	0.049	0.000	0.000	0.000	0.000
108	A	361	GLY	0	-0.010	-0.009	60.274	0.000	0.000	0.000	0.000	0.000	0.000
109	A	362	GLY	0	0.005	0.036	57.167	0.000	0.000	0.000	0.000	0.000	0.000
110	A	363	GLN	0	0.062	0.008	54.165	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	364	THR	0	0.029	0.019	49.700	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	365	ARG	1	0.958	0.974	49.837	0.073	0.073	0.000	0.000	0.000	0.000
113	A	366	GLU	-1	-0.921	-0.958	49.754	-0.073	-0.073	0.000	0.000	0.000	0.000
114	A	367	HIS	0	0.010	0.006	48.590	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	368	ALA	0	0.009	0.008	45.543	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	369	VAL	0	0.001	-0.010	45.043	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	370	LEU	0	-0.016	0.005	46.045	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	371	ALA	0	0.019	0.001	42.092	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	372	ARG	1	0.873	0.943	37.416	0.128	0.128	0.000	0.000	0.000	0.000
120	A	373	THR	0	-0.045	-0.029	41.569	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	374	GLN	0	-0.028	0.002	41.956	0.003	0.003	0.000	0.000	0.000	0.000
122	A	375	GLY	0	0.004	0.015	38.353	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	376	ILE	0	-0.049	-0.005	36.772	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	377	ASN	0	-0.002	-0.020	34.218	0.016	0.016	0.000	0.000	0.000	0.000
125	A	378	HIS	0	0.021	0.029	32.511	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	379	LEU	0	-0.066	-0.023	35.114	0.004	0.004	0.000	0.000	0.000	0.000
127	A	380	VAL	0	0.035	0.014	36.610	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	381	VAL	0	-0.020	-0.007	39.043	0.008	0.008	0.000	0.000	0.000	0.000
129	A	382	VAL	0	-0.004	-0.007	42.174	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	383	ILE	0	-0.035	-0.017	44.270	0.005	0.005	0.000	0.000	0.000	0.000
131	A	384	ASN	0	0.099	0.021	47.098	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	385	LYS	1	0.763	0.869	49.554	0.067	0.067	0.000	0.000	0.000	0.000
133	A	386	MET	0	-0.024	-0.004	47.959	0.002	0.002	0.000	0.000	0.000	0.000
134	A	387	ASP	-1	-0.839	-0.900	51.408	-0.066	-0.066	0.000	0.000	0.000	0.000
135	A	388	GLU	-1	-0.843	-0.918	53.810	-0.059	-0.059	0.000	0.000	0.000	0.000
136	A	389	PRO	0	0.047	0.013	56.981	0.000	0.000	0.000	0.000	0.000	0.000
137	A	390	SER	0	-0.062	-0.031	58.385	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	391	VAL	0	-0.053	-0.029	52.258	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	392	GLN	0	0.009	0.011	54.819	0.001	0.001	0.000	0.000	0.000	0.000
140	A	393	TRP	0	0.082	0.022	46.122	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	394	SER	0	-0.041	0.003	50.227	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	395	GLU	-1	-0.844	-0.943	44.971	-0.098	-0.098	0.000	0.000	0.000	0.000
143	A	396	GLU	-1	-0.901	-0.964	48.654	-0.076	-0.076	0.000	0.000	0.000	0.000
144	A	397	ARG	1	0.717	0.830	51.223	0.072	0.072	0.000	0.000	0.000	0.000
145	A	398	TYR	0	0.040	0.013	41.610	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	399	LYS	1	0.978	0.974	43.089	0.102	0.102	0.000	0.000	0.000	0.000
147	A	400	GLU	-1	-0.871	-0.911	47.189	-0.074	-0.074	0.000	0.000	0.000	0.000
148	A	401	CYS	0	-0.062	-0.041	48.958	0.001	0.001	0.000	0.000	0.000	0.000
149	A	402	VAL	0	0.012	0.007	42.733	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	403	ASP	-1	-0.877	-0.935	45.484	-0.103	-0.103	0.000	0.000	0.000	0.000
151	A	404	LYS	1	0.885	0.954	46.677	0.077	0.077	0.000	0.000	0.000	0.000
152	A	405	LEU	0	-0.007	-0.019	45.624	0.001	0.001	0.000	0.000	0.000	0.000
153	A	406	SER	0	-0.015	-0.001	41.959	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	407	MET	0	-0.001	-0.007	44.255	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	408	PHE	0	-0.072	-0.036	46.662	0.002	0.002	0.000	0.000	0.000	0.000
156	A	409	LEU	0	0.054	0.013	43.018	0.002	0.002	0.000	0.000	0.000	0.000
157	A	410	ARG	1	0.934	0.985	39.250	0.122	0.122	0.000	0.000	0.000	0.000
158	A	411	ARG	1	0.889	0.947	43.874	0.081	0.081	0.000	0.000	0.000	0.000
159	A	412	VAL	0	-0.098	-0.056	47.325	0.002	0.002	0.000	0.000	0.000	0.000
160	A	413	ALA	0	0.011	0.012	44.000	0.002	0.002	0.000	0.000	0.000	0.000
161	A	414	GLY	0	0.063	0.043	41.782	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	415	TYR	0	-0.055	-0.034	38.472	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	416	ASN	0	0.010	0.004	36.240	0.005	0.005	0.000	0.000	0.000	0.000
164	A	417	SER	0	0.060	0.015	36.902	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	418	LYS	1	0.928	0.983	33.922	0.163	0.163	0.000	0.000	0.000	0.000
166	A	419	THR	0	-0.007	-0.027	31.597	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	420	ASP	-1	-0.845	-0.883	32.531	-0.178	-0.178	0.000	0.000	0.000	0.000
168	A	421	VAL	0	-0.059	-0.030	35.060	0.006	0.006	0.000	0.000	0.000	0.000
169	A	422	LYS	1	0.923	0.997	34.616	0.152	0.152	0.000	0.000	0.000	0.000
170	A	423	TYR	0	0.015	-0.019	37.214	0.008	0.008	0.000	0.000	0.000	0.000
171	A	424	MET	0	-0.042	-0.023	37.739	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	425	PRO	0	-0.019	0.037	41.567	0.004	0.004	0.000	0.000	0.000	0.000
173	A	426	VAL	0	0.001	0.003	43.802	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	427	SER	0	-0.045	-0.053	46.359	0.003	0.003	0.000	0.000	0.000	0.000
175	A	428	ALA	0	-0.013	-0.009	49.303	0.000	0.000	0.000	0.000	0.000	0.000
176	A	429	TYR	0	-0.032	0.002	50.216	0.002	0.002	0.000	0.000	0.000	0.000
177	A	430	THR	0	-0.001	-0.020	51.372	0.000	0.000	0.000	0.000	0.000	0.000
178	A	431	GLY	0	0.026	0.021	48.462	0.000	0.000	0.000	0.000	0.000	0.000
179	A	432	GLN	0	0.019	0.007	46.757	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	433	ASN	0	0.013	-0.023	41.260	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	434	VAL	0	-0.009	0.033	42.578	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	435	LYS	1	0.971	0.975	40.808	0.086	0.086	0.000	0.000	0.000	0.000
183	A	436	ASP	-1	-0.878	-0.916	40.275	-0.098	-0.098	0.000	0.000	0.000	0.000
184	A	437	ARG	1	0.869	0.910	34.095	0.140	0.140	0.000	0.000	0.000	0.000
185	A	438	VAL	0	-0.010	-0.005	41.547	0.005	0.005	0.000	0.000	0.000	0.000
186	A	439	ASP	-1	-0.879	-0.938	43.705	-0.081	-0.081	0.000	0.000	0.000	0.000
187	A	440	SER	0	0.040	-0.003	43.506	0.000	0.000	0.000	0.000	0.000	0.000
188	A	441	SER	0	-0.091	-0.032	45.861	0.002	0.002	0.000	0.000	0.000	0.000
189	A	442	VAL	0	-0.031	-0.004	48.640	0.002	0.002	0.000	0.000	0.000	0.000
190	A	443	CYS	0	-0.071	-0.031	46.202	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	444	PRO	0	0.036	0.026	45.370	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	445	TRP	0	0.008	0.000	43.891	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	446	TYR	0	-0.058	-0.050	38.648	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	447	GLN	0	0.007	-0.001	38.120	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	448	GLY	0	-0.008	0.007	36.010	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	449	PRO	0	-0.030	0.003	34.020	0.006	0.006	0.000	0.000	0.000	0.000
197	A	450	SER	0	0.041	0.019	36.560	0.002	0.002	0.000	0.000	0.000	0.000
198	A	451	LEU	0	0.030	-0.003	37.756	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	452	LEU	0	-0.032	-0.033	37.775	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	453	GLU	-1	-0.837	-0.909	33.867	-0.154	-0.154	0.000	0.000	0.000	0.000
201	A	454	TYR	0	0.021	-0.006	32.521	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	455	LEU	0	0.001	-0.026	33.098	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	456	ASP	-1	-0.801	-0.849	31.732	-0.174	-0.174	0.000	0.000	0.000	0.000
204	A	457	SER	0	0.002	0.004	28.251	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	458	MET	0	-0.041	0.004	28.170	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	459	THR	0	0.075	0.037	24.502	0.006	0.006	0.000	0.000	0.000	0.000
207	A	460	HIS	0	-0.019	0.000	27.463	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	461	LEU	0	-0.033	-0.009	29.163	0.018	0.018	0.000	0.000	0.000	0.000
209	A	462	GLU	-1	-0.777	-0.902	30.277	-0.183	-0.183	0.000	0.000	0.000	0.000
210	A	463	ARG	1	0.810	0.899	31.737	0.143	0.143	0.000	0.000	0.000	0.000
211	A	464	LYS	1	0.889	0.928	25.328	0.246	0.246	0.000	0.000	0.000	0.000
212	A	465	VAL	0	0.043	0.017	27.035	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	466	ASN	0	-0.098	-0.047	27.783	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	467	ALA	0	-0.026	0.012	27.067	0.012	0.012	0.000	0.000	0.000	0.000
215	A	468	PRO	0	-0.033	-0.028	25.298	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	469	PHE	0	0.032	0.015	17.231	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	470	ILE	0	-0.002	0.011	18.982	0.012	0.012	0.000	0.000	0.000	0.000
218	A	471	MET	0	0.011	0.019	12.236	0.036	0.036	0.000	0.000	0.000	0.000
219	A	472	PRO	0	0.001	0.002	13.885	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	473	ILE	0	-0.064	-0.018	7.785	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	474	ALA	0	0.114	0.045	8.963	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	475	SER	0	-0.012	-0.007	4.716	-0.740	-0.732	-0.001	-0.013	0.006	0.000
223	A	476	LYS	1	0.907	0.951	3.226	1.943	2.498	0.016	-0.167	-0.404	0.001
224	A	477	TYR	0	0.057	0.033	2.298	-3.081	-1.777	3.160	-2.209	-2.255	-0.018
225	A	478	LYS	1	0.845	0.907	4.438	0.661	0.715	-0.001	-0.021	-0.032	0.000
226	A	479	ASP	-1	-0.909	-0.922	7.177	-0.602	-0.602	0.000	0.000	0.000	0.000
227	A	480	LEU	0	0.017	-0.016	10.188	0.128	0.128	0.000	0.000	0.000	0.000
228	A	481	GLY	0	-0.011	0.002	11.720	0.028	0.028	0.000	0.000	0.000	0.000
229	A	482	THR	0	-0.066	-0.053	7.979	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	483	ILE	0	0.002	0.021	7.904	0.150	0.150	0.000	0.000	0.000	0.000
231	A	484	LEU	0	-0.016	-0.016	7.174	-0.383	-0.383	0.000	0.000	0.000	0.000
232	A	485	GLU	-1	-0.903	-0.955	8.046	-1.155	-1.155	0.000	0.000	0.000	0.000
233	A	486	GLY	0	0.092	0.050	9.695	-0.173	-0.173	0.000	0.000	0.000	0.000
234	A	487	LYS	1	0.961	1.004	12.310	0.532	0.532	0.000	0.000	0.000	0.000
235	A	488	ILE	0	-0.055	-0.020	15.992	0.022	0.022	0.000	0.000	0.000	0.000
236	A	489	GLU	-1	-0.873	-0.960	18.341	-0.398	-0.398	0.000	0.000	0.000	0.000
237	A	490	ALA	0	-0.073	-0.048	20.774	0.047	0.047	0.000	0.000	0.000	0.000
238	A	491	GLY	0	0.022	0.029	22.370	-0.027	-0.027	0.000	0.000	0.000	0.000
239	A	492	SER	0	-0.046	-0.038	23.376	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	493	ILE	0	-0.014	0.003	19.020	0.009	0.009	0.000	0.000	0.000	0.000
241	A	494	LYS	1	0.973	0.984	22.269	0.216	0.216	0.000	0.000	0.000	0.000
242	A	495	LYS	1	0.899	0.957	20.937	0.292	0.292	0.000	0.000	0.000	0.000
243	A	496	ASN	0	-0.072	-0.040	21.446	0.026	0.026	0.000	0.000	0.000	0.000
244	A	497	SER	0	-0.017	-0.005	21.635	0.037	0.037	0.000	0.000	0.000	0.000
245	A	498	ASN	0	-0.020	-0.017	20.731	-0.033	-0.033	0.000	0.000	0.000	0.000
246	A	499	VAL	0	-0.032	-0.012	16.565	0.003	0.003	0.000	0.000	0.000	0.000
247	A	500	LEU	0	-0.026	-0.019	19.310	0.015	0.015	0.000	0.000	0.000	0.000
248	A	501	VAL	0	0.028	0.018	13.111	-0.044	-0.044	0.000	0.000	0.000	0.000
249	A	502	MET	0	-0.037	0.015	16.259	0.067	0.067	0.000	0.000	0.000	0.000
250	A	503	PRO	0	0.047	-0.015	14.684	-0.069	-0.069	0.000	0.000	0.000	0.000
251	A	504	ILE	0	0.001	-0.005	13.824	0.035	0.035	0.000	0.000	0.000	0.000
252	A	505	ASN	0	-0.024	-0.013	17.562	0.014	0.014	0.000	0.000	0.000	0.000
253	A	506	GLN	0	0.030	0.031	16.148	0.028	0.028	0.000	0.000	0.000	0.000
254	A	507	THR	0	-0.036	-0.024	18.074	-0.041	-0.041	0.000	0.000	0.000	0.000
255	A	508	LEU	0	-0.001	0.005	13.695	0.005	0.005	0.000	0.000	0.000	0.000
256	A	509	GLU	-1	-0.909	-0.957	17.941	-0.234	-0.234	0.000	0.000	0.000	0.000
257	A	510	VAL	0	0.054	0.026	16.234	-0.030	-0.030	0.000	0.000	0.000	0.000
258	A	511	THR	0	-0.058	-0.038	17.033	0.041	0.041	0.000	0.000	0.000	0.000
259	A	512	ALA	0	-0.025	-0.022	16.982	0.042	0.042	0.000	0.000	0.000	0.000
260	A	513	ILE	0	0.010	0.023	16.444	-0.059	-0.059	0.000	0.000	0.000	0.000
261	A	514	TYR	0	0.025	0.031	14.843	0.058	0.058	0.000	0.000	0.000	0.000
262	A	515	ASP	-1	-0.795	-0.889	16.112	-0.525	-0.525	0.000	0.000	0.000	0.000
263	A	516	GLU	-1	-0.914	-0.994	14.860	-0.709	-0.709	0.000	0.000	0.000	0.000
264	A	517	ALA	0	-0.130	-0.054	16.139	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	518	ASP	-1	-0.932	-0.963	13.888	-0.767	-0.767	0.000	0.000	0.000	0.000
266	A	519	GLU	-1	-0.932	-0.950	16.835	-0.256	-0.256	0.000	0.000	0.000	0.000
267	A	520	GLU	-1	-0.968	-0.998	19.864	-0.372	-0.372	0.000	0.000	0.000	0.000
268	A	521	ILE	0	0.003	0.011	20.046	0.044	0.044	0.000	0.000	0.000	0.000
269	A	522	SER	0	-0.051	-0.044	21.799	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	523	SER	0	-0.100	-0.064	23.004	0.014	0.014	0.000	0.000	0.000	0.000
271	A	524	SER	0	0.065	0.045	20.356	-0.016	-0.016	0.000	0.000	0.000	0.000
272	A	525	ILE	0	-0.046	-0.030	22.411	0.019	0.019	0.000	0.000	0.000	0.000
273	A	526	CYS	0	-0.013	-0.002	21.966	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	527	GLY	0	-0.057	-0.038	21.318	0.029	0.029	0.000	0.000	0.000	0.000
275	A	528	ASP	-1	-0.861	-0.918	19.834	-0.385	-0.385	0.000	0.000	0.000	0.000
276	A	529	GLN	0	0.009	-0.001	14.587	-0.048	-0.048	0.000	0.000	0.000	0.000
277	A	530	VAL	0	-0.033	-0.012	14.641	0.044	0.044	0.000	0.000	0.000	0.000
278	A	531	ARG	1	0.941	0.975	10.790	0.873	0.873	0.000	0.000	0.000	0.000
279	A	532	LEU	0	-0.001	-0.008	11.979	0.153	0.153	0.000	0.000	0.000	0.000
280	A	533	ARG	1	0.918	0.961	11.913	0.393	0.393	0.000	0.000	0.000	0.000
281	A	534	VAL	0	-0.049	-0.025	11.736	0.077	0.077	0.000	0.000	0.000	0.000
282	A	535	ARG	1	0.923	0.958	14.215	0.233	0.233	0.000	0.000	0.000	0.000
283	A	536	GLY	0	0.000	-0.014	16.611	0.003	0.003	0.000	0.000	0.000	0.000
284	A	537	ASP	-1	-0.901	-0.946	15.636	-0.084	-0.084	0.000	0.000	0.000	0.000
285	A	538	ASP	-1	-0.847	-0.932	11.121	-0.407	-0.407	0.000	0.000	0.000	0.000
286	A	539	SER	0	-0.075	-0.042	10.454	-0.075	-0.075	0.000	0.000	0.000	0.000
287	A	540	ASP	-1	-0.878	-0.935	10.455	0.075	0.075	0.000	0.000	0.000	0.000
288	A	541	VAL	0	-0.100	-0.037	8.935	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	542	GLN	0	-0.004	-0.007	6.477	-0.054	-0.054	0.000	0.000	0.000	0.000
290	A	543	THR	0	0.041	0.016	4.303	-0.056	-0.014	-0.001	-0.016	-0.025	0.000
291	A	544	GLY	0	0.043	0.031	7.154	0.356	0.356	0.000	0.000	0.000	0.000
292	A	545	TYR	0	-0.066	-0.038	10.277	0.173	0.173	0.000	0.000	0.000	0.000
293	A	546	VAL	0	0.002	-0.014	12.193	-0.111	-0.111	0.000	0.000	0.000	0.000
294	A	547	LEU	0	-0.017	0.012	12.872	0.081	0.081	0.000	0.000	0.000	0.000
295	A	548	THR	0	0.004	-0.022	16.092	0.036	0.036	0.000	0.000	0.000	0.000
296	A	549	SER	0	-0.020	0.001	19.834	0.014	0.014	0.000	0.000	0.000	0.000
297	A	550	THR	0	0.042	0.002	22.692	0.009	0.009	0.000	0.000	0.000	0.000
298	A	551	LYS	1	0.878	0.947	24.516	0.160	0.160	0.000	0.000	0.000	0.000
299	A	552	ASN	0	-0.031	-0.021	26.855	0.024	0.024	0.000	0.000	0.000	0.000
300	A	553	PRO	0	0.020	0.024	22.695	-0.012	-0.012	0.000	0.000	0.000	0.000
301	A	554	VAL	0	0.035	0.011	18.879	0.015	0.015	0.000	0.000	0.000	0.000
302	A	555	HIS	0	-0.059	-0.036	22.130	0.025	0.025	0.000	0.000	0.000	0.000
303	A	556	ALA	0	0.025	-0.003	19.992	-0.024	-0.024	0.000	0.000	0.000	0.000
304	A	557	THR	0	-0.059	-0.037	21.552	0.023	0.023	0.000	0.000	0.000	0.000
305	A	558	THR	0	0.028	0.019	21.788	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	559	ARG	1	0.948	0.989	23.704	0.030	0.030	0.000	0.000	0.000	0.000
307	A	560	PHE	0	0.034	0.009	22.857	-0.014	-0.014	0.000	0.000	0.000	0.000
308	A	561	ILE	0	-0.046	-0.014	27.644	0.011	0.011	0.000	0.000	0.000	0.000
309	A	562	ALA	0	0.059	0.015	26.537	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	563	GLN	0	-0.057	-0.025	28.631	0.011	0.011	0.000	0.000	0.000	0.000
311	A	564	ILE	0	0.028	0.014	25.469	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	565	ALA	0	-0.026	-0.022	28.342	0.003	0.003	0.000	0.000	0.000	0.000
313	A	566	ILE	0	-0.023	0.011	28.447	0.000	0.000	0.000	0.000	0.000	0.000
314	A	567	LEU	0	0.009	-0.010	25.926	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	568	GLU	-1	-0.980	-0.993	26.128	0.055	0.055	0.000	0.000	0.000	0.000
316	A	569	LEU	0	0.007	0.003	26.621	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	570	PRO	0	-0.001	-0.004	28.371	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	571	SER	0	-0.029	0.006	30.746	0.000	0.000	0.000	0.000	0.000	0.000
319	A	572	ILE	0	-0.003	-0.002	29.813	0.004	0.004	0.000	0.000	0.000	0.000
320	A	573	LEU	0	0.002	-0.016	32.591	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	574	THR	0	0.011	0.027	31.997	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	575	THR	0	-0.128	-0.079	32.399	0.003	0.003	0.000	0.000	0.000	0.000
323	A	576	GLY	0	0.090	0.041	29.218	0.001	0.001	0.000	0.000	0.000	0.000
324	A	577	TYR	0	-0.135	-0.085	25.775	0.001	0.001	0.000	0.000	0.000	0.000
325	A	578	SER	0	0.012	0.004	22.654	-0.013	-0.013	0.000	0.000	0.000	0.000
326	A	579	CYS	0	-0.011	0.008	21.357	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	580	VAL	0	0.097	0.057	14.832	-0.011	-0.011	0.000	0.000	0.000	0.000
328	A	581	MET	0	-0.053	-0.027	17.753	-0.026	-0.026	0.000	0.000	0.000	0.000
329	A	582	HIS	0	0.069	0.038	13.655	-0.056	-0.056	0.000	0.000	0.000	0.000
330	A	583	ILE	0	-0.028	-0.043	15.864	0.016	0.016	0.000	0.000	0.000	0.000
331	A	584	HIS	0	0.011	-0.024	14.729	-0.062	-0.062	0.000	0.000	0.000	0.000
332	A	585	THR	0	0.014	0.019	9.746	-0.044	-0.044	0.000	0.000	0.000	0.000
333	A	586	ALA	0	-0.070	-0.028	10.366	-0.060	-0.060	0.000	0.000	0.000	0.000
334	A	587	VAL	0	0.028	0.021	10.553	0.018	0.018	0.000	0.000	0.000	0.000
335	A	588	GLU	-1	-0.942	-0.974	12.402	0.073	0.073	0.000	0.000	0.000	0.000
336	A	589	GLU	-1	-0.922	-0.965	15.057	0.226	0.226	0.000	0.000	0.000	0.000
337	A	590	VAL	0	-0.065	-0.033	18.529	-0.031	-0.031	0.000	0.000	0.000	0.000
338	A	591	SER	0	0.001	0.014	22.008	0.016	0.016	0.000	0.000	0.000	0.000
339	A	592	PHE	0	-0.041	-0.036	25.723	-0.016	-0.016	0.000	0.000	0.000	0.000
340	A	593	ALA	0	0.066	0.049	29.043	0.007	0.007	0.000	0.000	0.000	0.000
341	A	594	LYS	1	0.879	0.922	31.438	0.014	0.014	0.000	0.000	0.000	0.000
342	A	595	LEU	0	0.023	0.004	32.129	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	596	LEU	0	-0.017	0.010	34.701	0.001	0.001	0.000	0.000	0.000	0.000
344	A	597	HIS	0	-0.082	-0.058	36.089	0.002	0.002	0.000	0.000	0.000	0.000
345	A	598	LYS	1	0.996	0.997	36.002	0.007	0.007	0.000	0.000	0.000	0.000
346	A	599	LEU	0	0.007	0.002	35.423	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	600	ASP	-1	-0.895	-0.973	38.777	-0.023	-0.023	0.000	0.000	0.000	0.000
348	A	601	LYS	1	0.947	0.979	40.330	0.031	0.031	0.000	0.000	0.000	0.000
349	A	602	THR	0	0.005	0.040	40.686	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	603	ASN	0	0.108	0.031	35.660	0.008	0.008	0.000	0.000	0.000	0.000
351	A	604	ARG	1	0.893	0.962	39.825	0.027	0.027	0.000	0.000	0.000	0.000
352	A	605	LYS	1	1.000	0.988	39.902	0.025	0.025	0.000	0.000	0.000	0.000
353	A	606	SER	0	-0.023	-0.003	39.813	0.002	0.002	0.000	0.000	0.000	0.000
354	A	607	LYS	1	0.921	0.942	42.245	0.017	0.017	0.000	0.000	0.000	0.000
355	A	608	LYS	1	0.970	0.986	43.252	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	609	PRO	0	0.054	0.035	39.181	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	610	PRO	0	-0.069	-0.020	36.925	0.003	0.003	0.000	0.000	0.000	0.000
358	A	611	MET	0	0.040	0.011	38.058	0.001	0.001	0.000	0.000	0.000	0.000
359	A	612	PHE	0	-0.023	-0.004	35.218	0.004	0.004	0.000	0.000	0.000	0.000
360	A	613	ALA	0	0.031	0.025	31.979	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	614	THR	0	0.013	-0.020	34.013	0.006	0.006	0.000	0.000	0.000	0.000
362	A	615	LYS	1	1.022	1.010	33.243	-0.024	-0.024	0.000	0.000	0.000	0.000
363	A	616	GLY	0	0.013	0.018	33.294	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	617	MET	0	-0.090	-0.019	34.211	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	618	LYS	1	0.999	0.985	32.810	0.034	0.034	0.000	0.000	0.000	0.000
366	A	619	ILE	0	-0.043	-0.010	30.200	0.007	0.007	0.000	0.000	0.000	0.000
367	A	620	ILE	0	-0.025	-0.023	32.698	-0.008	-0.008	0.000	0.000	0.000	0.000
368	A	621	ALA	0	-0.056	-0.040	31.723	0.005	0.005	0.000	0.000	0.000	0.000
369	A	622	GLU	-1	-0.816	-0.906	30.307	-0.027	-0.027	0.000	0.000	0.000	0.000
370	A	623	LEU	0	-0.025	-0.002	24.279	0.008	0.008	0.000	0.000	0.000	0.000
371	A	624	GLU	-1	-0.913	-0.963	25.169	0.001	0.001	0.000	0.000	0.000	0.000
372	A	625	THR	0	0.006	0.013	19.484	0.008	0.008	0.000	0.000	0.000	0.000
373	A	626	GLN	0	0.020	0.012	19.479	-0.019	-0.019	0.000	0.000	0.000	0.000
374	A	627	THR	0	-0.034	-0.015	16.724	-0.007	-0.007	0.000	0.000	0.000	0.000
375	A	628	PRO	0	-0.008	-0.014	18.484	-0.012	-0.012	0.000	0.000	0.000	0.000
376	A	629	VAL	0	0.081	0.047	16.283	-0.018	-0.018	0.000	0.000	0.000	0.000
377	A	630	CYS	0	-0.040	-0.009	16.172	0.017	0.017	0.000	0.000	0.000	0.000
378	A	631	MET	0	-0.031	0.000	18.355	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	632	GLU	-1	-0.807	-0.901	21.001	-0.191	-0.191	0.000	0.000	0.000	0.000
380	A	633	ARG	1	0.791	0.900	24.286	0.123	0.123	0.000	0.000	0.000	0.000
381	A	634	PHE	0	0.003	0.001	25.120	-0.009	-0.009	0.000	0.000	0.000	0.000
382	A	635	GLU	-1	-0.981	-0.999	26.826	-0.114	-0.114	0.000	0.000	0.000	0.000
383	A	636	ASP	-1	-0.874	-0.923	27.715	-0.140	-0.140	0.000	0.000	0.000	0.000
384	A	637	TYR	0	0.044	0.003	23.641	-0.013	-0.013	0.000	0.000	0.000	0.000
385	A	638	GLN	0	-0.010	-0.004	23.936	-0.020	-0.020	0.000	0.000	0.000	0.000
386	A	639	TYR	0	0.007	-0.012	19.279	0.024	0.024	0.000	0.000	0.000	0.000
387	A	640	MET	0	0.036	0.040	17.313	-0.028	-0.028	0.000	0.000	0.000	0.000
388	A	641	GLY	0	0.023	0.011	20.734	0.019	0.019	0.000	0.000	0.000	0.000
389	A	642	ARG	1	0.864	0.937	21.730	0.225	0.225	0.000	0.000	0.000	0.000
390	A	643	PHE	0	0.077	0.008	19.889	-0.015	-0.015	0.000	0.000	0.000	0.000
391	A	644	THR	0	-0.029	-0.006	19.003	0.027	0.027	0.000	0.000	0.000	0.000
392	A	645	LEU	0	0.007	0.006	19.136	0.000	0.000	0.000	0.000	0.000	0.000
393	A	646	ARG	1	0.988	0.978	16.469	-0.077	-0.077	0.000	0.000	0.000	0.000
394	A	647	ASP	-1	-0.840	-0.894	19.942	0.128	0.128	0.000	0.000	0.000	0.000
395	A	648	GLN	0	-0.018	-0.008	17.359	-0.029	-0.029	0.000	0.000	0.000	0.000
396	A	649	GLY	0	0.043	0.005	19.507	0.012	0.012	0.000	0.000	0.000	0.000
397	A	650	THR	0	-0.077	-0.047	19.327	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	651	THR	0	0.028	0.040	20.800	-0.021	-0.021	0.000	0.000	0.000	0.000
399	A	652	VAL	0	0.079	0.036	22.353	0.014	0.014	0.000	0.000	0.000	0.000
400	A	653	ALA	0	-0.064	-0.032	24.019	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	654	VAL	0	0.049	0.032	23.369	-0.007	-0.007	0.000	0.000	0.000	0.000
402	A	655	GLY	0	-0.001	-0.026	24.324	0.013	0.013	0.000	0.000	0.000	0.000
403	A	656	LYS	1	0.870	0.940	24.428	0.081	0.081	0.000	0.000	0.000	0.000
404	A	657	VAL	0	0.030	0.033	23.509	0.019	0.019	0.000	0.000	0.000	0.000
405	A	658	VAL	0	-0.079	-0.049	26.655	-0.006	-0.006	0.000	0.000	0.000	0.000
406	A	659	LYS	1	0.917	0.939	29.300	0.063	0.063	0.000	0.000	0.000	0.000
407	A	660	ILE	0	0.092	0.059	25.035	0.005	0.005	0.000	0.000	0.000	0.000
408	A	661	LEU	0	-0.082	-0.045	28.052	0.006	0.006	0.000	0.000	0.000	0.000
409	A	662	ASP	-1	-0.835	-0.901	27.274	-0.054	-0.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:215:THR)