FMO DATABASE

FMODB ID: GNG71

Calculation Name: 2QV3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QV3

Chain ID: A

ChEMBL ID:

UniProt ID: Q48245

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	446
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7371594.561968
FMO2-HF: Nuclear repulsion	7202492.486304
FMO2-HF: Total energy	-169102.075664
FMO2-MP2: Total energy	-169599.198378

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:355:THR)

Summations of interaction energy for fragment #1(A:355: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.
-2.777	-0.843	3.842	-1.632	-4.145	0

Interaction energy analysis for fragmet #1(A:355:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.031

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	357	VAL	0	0.048	0.050	3.567	-0.296	0.466	0.034	-0.155	-0.642	0.002
4	A	358	ASN	0	-0.021	-0.012	6.443	0.293	0.293	0.000	0.000	0.000	0.000
5	A	359	ILE	0	0.023	0.006	9.396	0.080	0.080	0.000	0.000	0.000	0.000
6	A	360	ASP	-1	-0.895	-0.936	12.848	-0.376	-0.376	0.000	0.000	0.000	0.000
7	A	361	ARG	1	0.862	0.927	15.935	0.200	0.200	0.000	0.000	0.000	0.000
8	A	362	ILE	0	0.061	0.057	14.357	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	363	ASN	0	-0.041	-0.015	18.733	0.019	0.019	0.000	0.000	0.000	0.000
10	A	364	THR	0	0.064	0.044	22.256	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	365	LYS	1	0.884	0.925	24.265	0.063	0.063	0.000	0.000	0.000	0.000
12	A	366	ALA	0	0.059	0.035	27.744	0.005	0.005	0.000	0.000	0.000	0.000
13	A	377	ALA	0	0.009	-0.004	23.049	0.000	0.000	0.000	0.000	0.000	0.000
14	A	378	SER	0	0.014	0.011	18.483	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	379	LEU	0	-0.028	0.004	12.818	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	380	THR	0	0.012	-0.015	12.974	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	381	THR	0	-0.055	-0.029	8.085	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	382	ASN	0	0.060	0.034	7.674	0.179	0.179	0.000	0.000	0.000	0.000
19	A	383	ALA	0	0.049	0.024	3.643	0.126	0.436	0.013	-0.105	-0.218	0.000
20	A	384	ALA	0	0.036	0.011	2.190	-0.976	-1.231	3.196	-0.986	-1.954	0.001
21	A	385	HIS	0	-0.004	0.001	2.617	-1.403	-0.251	0.600	-0.376	-1.377	-0.003
22	A	386	LEU	0	-0.009	0.026	4.414	-0.857	-0.892	-0.001	-0.010	0.046	0.000
23	A	387	ASN	0	0.014	-0.013	6.849	0.263	0.263	0.000	0.000	0.000	0.000
24	A	388	ILE	0	0.029	0.007	9.110	-0.052	-0.052	0.000	0.000	0.000	0.000
25	A	389	GLY	0	0.071	0.040	12.763	0.029	0.029	0.000	0.000	0.000	0.000
26	A	390	LYS	1	1.010	0.982	14.788	0.253	0.253	0.000	0.000	0.000	0.000
27	A	391	GLY	0	-0.054	-0.034	18.357	0.031	0.031	0.000	0.000	0.000	0.000
28	A	392	GLY	0	0.008	0.004	18.063	0.027	0.027	0.000	0.000	0.000	0.000
29	A	393	VAL	0	0.011	0.014	17.428	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	394	ASN	0	-0.080	-0.069	19.990	0.019	0.019	0.000	0.000	0.000	0.000
31	A	395	LEU	0	0.067	0.077	23.556	0.000	0.000	0.000	0.000	0.000	0.000
32	A	396	SER	0	-0.038	-0.033	25.529	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	397	ASN	0	0.061	0.021	28.917	0.005	0.005	0.000	0.000	0.000	0.000
34	A	398	GLN	0	0.047	0.027	32.272	0.005	0.005	0.000	0.000	0.000	0.000
35	A	399	ALA	0	-0.026	-0.014	32.190	0.003	0.003	0.000	0.000	0.000	0.000
36	A	400	SER	0	0.061	0.029	26.254	0.004	0.004	0.000	0.000	0.000	0.000
37	A	401	GLY	0	0.002	-0.010	27.015	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	402	ARG	1	0.911	0.951	28.110	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	403	THR	0	-0.024	-0.012	24.544	0.001	0.001	0.000	0.000	0.000	0.000
40	A	404	LEU	0	-0.056	-0.004	20.561	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	405	LEU	0	-0.063	-0.031	18.473	0.000	0.000	0.000	0.000	0.000	0.000
42	A	406	VAL	0	-0.014	-0.007	13.749	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	407	GLU	-1	-0.799	-0.899	14.038	0.167	0.167	0.000	0.000	0.000	0.000
44	A	408	ASN	0	0.001	-0.027	6.302	0.136	0.136	0.000	0.000	0.000	0.000
45	A	409	LEU	0	0.004	0.016	10.724	0.033	0.033	0.000	0.000	0.000	0.000
46	A	410	THR	0	-0.021	-0.011	7.056	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	411	GLY	0	-0.021	-0.023	6.361	0.104	0.104	0.000	0.000	0.000	0.000
48	A	412	ASN	0	0.015	0.002	6.608	-0.159	-0.159	0.000	0.000	0.000	0.000
49	A	413	ILE	0	-0.020	-0.002	7.906	-0.117	-0.117	0.000	0.000	0.000	0.000
50	A	414	THR	0	-0.012	0.007	8.899	0.101	0.101	0.000	0.000	0.000	0.000
51	A	415	VAL	0	-0.036	-0.012	11.408	-0.072	-0.072	0.000	0.000	0.000	0.000
52	A	416	ASP	-1	-0.846	-0.929	12.850	-0.213	-0.213	0.000	0.000	0.000	0.000
53	A	417	GLY	0	-0.005	-0.012	16.051	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	418	PRO	0	-0.061	-0.020	19.248	0.010	0.010	0.000	0.000	0.000	0.000
55	A	419	LEU	0	0.027	0.021	19.742	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	420	ARG	1	0.867	0.939	22.895	0.105	0.105	0.000	0.000	0.000	0.000
57	A	421	VAL	0	0.066	0.034	25.742	0.003	0.003	0.000	0.000	0.000	0.000
58	A	422	ASN	0	-0.030	-0.018	28.483	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	423	ASN	0	-0.014	-0.012	27.976	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	424	GLN	0	0.005	0.002	29.031	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	425	VAL	0	0.034	0.008	26.439	0.002	0.002	0.000	0.000	0.000	0.000
62	A	426	GLY	0	0.026	0.027	28.632	0.005	0.005	0.000	0.000	0.000	0.000
63	A	427	GLY	0	-0.022	-0.011	30.573	0.004	0.004	0.000	0.000	0.000	0.000
64	A	428	TYR	0	-0.009	-0.031	31.189	0.001	0.001	0.000	0.000	0.000	0.000
65	A	429	ALA	0	-0.050	-0.006	32.786	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	430	LEU	0	0.008	-0.005	34.869	0.001	0.001	0.000	0.000	0.000	0.000
67	A	431	ALA	0	0.086	0.037	37.082	0.001	0.001	0.000	0.000	0.000	0.000
68	A	432	GLY	0	-0.010	-0.002	38.217	0.002	0.002	0.000	0.000	0.000	0.000
69	A	433	SER	0	-0.110	-0.078	34.722	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	434	SER	0	-0.004	0.000	30.903	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	435	ALA	0	-0.005	0.001	28.393	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	436	ASN	0	0.002	0.010	26.631	0.000	0.000	0.000	0.000	0.000	0.000
73	A	437	PHE	0	0.049	0.020	21.473	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	438	GLU	-1	-0.821	-0.916	20.762	0.076	0.076	0.000	0.000	0.000	0.000
75	A	439	PHE	0	-0.010	-0.009	15.176	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	440	LYS	1	0.866	0.941	15.725	-0.095	-0.095	0.000	0.000	0.000	0.000
77	A	441	ALA	0	0.020	0.003	11.597	0.001	0.001	0.000	0.000	0.000	0.000
78	A	442	GLY	0	0.018	0.013	11.044	0.002	0.002	0.000	0.000	0.000	0.000
79	A	443	VAL	0	-0.001	0.018	12.110	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	444	ASP	-1	-0.843	-0.929	13.543	0.330	0.330	0.000	0.000	0.000	0.000
81	A	445	THR	0	-0.076	-0.044	10.840	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	446	LYS	1	0.804	0.887	14.063	-0.349	-0.349	0.000	0.000	0.000	0.000
83	A	447	ASN	0	-0.008	-0.006	11.508	-0.092	-0.092	0.000	0.000	0.000	0.000
84	A	448	GLY	0	0.036	0.039	10.933	0.062	0.062	0.000	0.000	0.000	0.000
85	A	449	THR	0	-0.017	-0.014	10.854	-0.066	-0.066	0.000	0.000	0.000	0.000
86	A	450	ALA	0	0.010	0.005	11.271	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	451	THR	0	0.002	-0.002	12.960	0.013	0.013	0.000	0.000	0.000	0.000
88	A	452	PHE	0	0.002	0.008	14.414	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	453	ASN	0	-0.042	-0.060	13.902	0.048	0.048	0.000	0.000	0.000	0.000
90	A	454	ASN	0	-0.081	-0.044	17.720	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	455	ASP	-1	-0.812	-0.914	20.739	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	456	ILE	0	-0.042	-0.003	20.296	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	457	SER	0	-0.014	-0.012	24.504	0.004	0.004	0.000	0.000	0.000	0.000
94	A	458	LEU	0	-0.052	-0.015	25.246	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	459	GLY	0	0.073	0.034	29.158	0.002	0.002	0.000	0.000	0.000	0.000
96	A	460	ARG	1	0.850	0.925	32.327	0.003	0.003	0.000	0.000	0.000	0.000
97	A	461	PHE	0	0.004	0.004	33.923	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	462	VAL	0	-0.008	0.013	27.643	0.000	0.000	0.000	0.000	0.000	0.000
99	A	463	ASN	0	-0.001	-0.008	28.238	0.002	0.002	0.000	0.000	0.000	0.000
100	A	464	LEU	0	-0.031	-0.023	20.911	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	465	LYS	1	0.832	0.929	22.025	-0.088	-0.088	0.000	0.000	0.000	0.000
102	A	466	VAL	0	-0.035	-0.031	17.471	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	467	ASP	-1	-0.805	-0.894	18.311	0.120	0.120	0.000	0.000	0.000	0.000
104	A	468	ALA	0	0.014	-0.005	15.397	0.004	0.004	0.000	0.000	0.000	0.000
105	A	469	HIS	0	0.058	0.053	15.166	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	470	THR	0	-0.019	-0.027	15.699	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	471	ALA	0	0.018	0.019	15.751	0.005	0.005	0.000	0.000	0.000	0.000
108	A	472	ASN	0	-0.016	-0.003	15.361	0.000	0.000	0.000	0.000	0.000	0.000
109	A	473	PHE	0	0.053	0.016	18.072	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	474	LYS	1	0.897	0.976	18.187	0.046	0.046	0.000	0.000	0.000	0.000
111	A	475	GLY	0	0.012	0.005	22.750	0.009	0.009	0.000	0.000	0.000	0.000
112	A	476	ILE	0	-0.029	-0.026	23.636	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	477	ASP	-1	-0.831	-0.917	26.622	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	478	THR	0	0.029	0.001	29.458	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	479	GLY	0	-0.032	-0.007	31.918	0.002	0.002	0.000	0.000	0.000	0.000
116	A	480	ASN	0	0.001	-0.005	34.382	0.002	0.002	0.000	0.000	0.000	0.000
117	A	481	GLY	0	0.011	0.025	34.046	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	482	GLY	0	0.000	-0.028	34.811	0.000	0.000	0.000	0.000	0.000	0.000
119	A	483	PHE	0	-0.010	-0.011	35.323	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	484	ASN	0	-0.016	0.002	30.674	0.000	0.000	0.000	0.000	0.000	0.000
121	A	485	THR	0	0.004	-0.003	28.631	0.004	0.004	0.000	0.000	0.000	0.000
122	A	486	LEU	0	-0.020	-0.002	25.721	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	487	ASP	-1	-0.768	-0.865	25.695	0.077	0.077	0.000	0.000	0.000	0.000
124	A	488	PHE	0	-0.002	-0.023	22.550	0.002	0.002	0.000	0.000	0.000	0.000
125	A	489	SER	0	-0.045	-0.048	24.145	0.011	0.011	0.000	0.000	0.000	0.000
126	A	490	GLY	0	0.034	0.030	22.391	0.005	0.005	0.000	0.000	0.000	0.000
127	A	491	VAL	0	-0.077	-0.040	19.496	0.015	0.015	0.000	0.000	0.000	0.000
128	A	492	THR	0	-0.035	-0.016	19.529	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	493	ASN	0	-0.052	-0.016	19.376	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	494	LYS	1	0.854	0.928	20.611	-0.104	-0.104	0.000	0.000	0.000	0.000
131	A	495	VAL	0	0.032	0.030	20.400	0.006	0.006	0.000	0.000	0.000	0.000
132	A	496	ASN	0	-0.035	-0.038	19.711	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	497	ILE	0	0.005	-0.011	21.966	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	498	ASN	0	-0.020	0.010	24.186	0.004	0.004	0.000	0.000	0.000	0.000
135	A	499	LYS	1	0.934	0.948	25.967	0.010	0.010	0.000	0.000	0.000	0.000
136	A	500	LEU	0	0.011	0.012	27.869	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	501	ILE	0	-0.011	-0.003	29.659	0.001	0.001	0.000	0.000	0.000	0.000
138	A	502	THR	0	-0.018	0.004	32.169	0.001	0.001	0.000	0.000	0.000	0.000
139	A	503	ALA	0	0.041	0.014	34.303	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	504	SER	0	-0.027	-0.005	36.601	0.003	0.003	0.000	0.000	0.000	0.000
141	A	505	THR	0	0.002	-0.014	31.460	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	506	ASN	0	-0.002	0.027	32.283	0.004	0.004	0.000	0.000	0.000	0.000
143	A	507	VAL	0	0.019	-0.007	28.842	0.000	0.000	0.000	0.000	0.000	0.000
144	A	508	ALA	0	0.035	0.025	28.676	0.002	0.002	0.000	0.000	0.000	0.000
145	A	509	VAL	0	0.014	-0.002	25.729	0.006	0.006	0.000	0.000	0.000	0.000
146	A	510	LYS	1	0.830	0.912	26.870	-0.085	-0.085	0.000	0.000	0.000	0.000
147	A	511	ASN	0	0.027	-0.004	25.081	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	512	PHE	0	0.053	0.007	25.278	0.003	0.003	0.000	0.000	0.000	0.000
149	A	513	ASN	0	-0.033	-0.014	25.281	0.002	0.002	0.000	0.000	0.000	0.000
150	A	514	ILE	0	-0.008	0.009	25.821	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	515	ASN	0	-0.028	-0.008	27.892	0.002	0.002	0.000	0.000	0.000	0.000
152	A	516	GLU	-1	-0.760	-0.872	29.508	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	517	LEU	0	-0.032	-0.013	31.086	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	518	ILE	0	0.000	0.007	33.429	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	519	VAL	0	-0.031	-0.006	35.363	0.000	0.000	0.000	0.000	0.000	0.000
156	A	520	LYS	1	0.859	0.915	36.704	0.005	0.005	0.000	0.000	0.000	0.000
157	A	521	THR	0	-0.001	-0.003	39.635	0.002	0.002	0.000	0.000	0.000	0.000
158	A	522	ASN	0	-0.038	-0.029	40.331	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	523	GLY	0	0.042	0.036	43.167	0.000	0.000	0.000	0.000	0.000	0.000
160	A	524	VAL	0	0.017	-0.003	46.336	0.001	0.001	0.000	0.000	0.000	0.000
161	A	525	SER	0	-0.018	0.005	44.063	0.000	0.000	0.000	0.000	0.000	0.000
162	A	526	VAL	0	-0.016	-0.015	46.823	0.001	0.001	0.000	0.000	0.000	0.000
163	A	527	GLY	0	-0.017	-0.009	45.343	0.000	0.000	0.000	0.000	0.000	0.000
164	A	528	GLU	-1	-0.793	-0.869	40.433	0.008	0.008	0.000	0.000	0.000	0.000
165	A	529	TYR	0	-0.063	-0.037	39.535	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	530	THR	0	0.030	0.013	34.661	0.000	0.000	0.000	0.000	0.000	0.000
167	A	531	HIS	0	-0.043	-0.037	35.865	0.003	0.003	0.000	0.000	0.000	0.000
168	A	532	PHE	0	0.048	0.030	30.930	0.001	0.001	0.000	0.000	0.000	0.000
169	A	533	SER	0	-0.004	-0.016	32.943	0.002	0.002	0.000	0.000	0.000	0.000
170	A	534	GLU	-1	-0.804	-0.917	29.980	0.069	0.069	0.000	0.000	0.000	0.000
171	A	535	ASP	-1	-0.810	-0.865	32.776	0.063	0.063	0.000	0.000	0.000	0.000
172	A	536	ILE	0	0.011	0.010	31.552	0.005	0.005	0.000	0.000	0.000	0.000
173	A	537	GLY	0	-0.020	-0.003	31.848	0.003	0.003	0.000	0.000	0.000	0.000
174	A	538	SER	0	-0.010	-0.017	32.775	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	539	GLN	0	0.010	-0.003	29.520	0.000	0.000	0.000	0.000	0.000	0.000
176	A	540	SER	0	0.016	0.035	29.638	0.003	0.003	0.000	0.000	0.000	0.000
177	A	541	ARG	1	0.800	0.873	29.898	-0.048	-0.048	0.000	0.000	0.000	0.000
178	A	542	ILE	0	-0.014	-0.008	30.451	0.001	0.001	0.000	0.000	0.000	0.000
179	A	543	ASN	0	0.000	-0.006	30.271	0.001	0.001	0.000	0.000	0.000	0.000
180	A	544	THR	0	-0.023	-0.020	33.322	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	545	VAL	0	0.004	0.024	34.632	0.000	0.000	0.000	0.000	0.000	0.000
182	A	546	ARG	1	0.860	0.913	35.742	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	547	LEU	0	0.008	0.019	38.702	0.000	0.000	0.000	0.000	0.000	0.000
184	A	548	GLU	-1	-0.792	-0.858	39.011	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	549	THR	0	-0.028	-0.016	42.300	0.002	0.002	0.000	0.000	0.000	0.000
186	A	550	GLY	0	0.025	0.022	45.137	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	551	THR	0	-0.001	-0.005	46.610	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	552	ARG	1	0.976	0.973	49.317	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	553	SER	0	-0.039	-0.022	52.697	0.000	0.000	0.000	0.000	0.000	0.000
190	A	554	ILE	0	-0.024	0.010	49.710	0.001	0.001	0.000	0.000	0.000	0.000
191	A	555	PHE	0	-0.010	-0.028	47.815	0.000	0.000	0.000	0.000	0.000	0.000
192	A	556	SER	0	-0.020	-0.017	46.203	0.001	0.001	0.000	0.000	0.000	0.000
193	A	557	GLY	0	0.075	0.024	42.458	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	558	GLY	0	0.032	0.014	41.033	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	559	VAL	0	-0.047	-0.014	37.112	0.001	0.001	0.000	0.000	0.000	0.000
196	A	560	LYS	1	0.844	0.936	38.969	-0.030	-0.030	0.000	0.000	0.000	0.000
197	A	561	PHE	0	0.015	0.004	34.645	0.001	0.001	0.000	0.000	0.000	0.000
198	A	562	LYS	1	0.887	0.946	34.324	-0.061	-0.061	0.000	0.000	0.000	0.000
199	A	563	SER	0	-0.059	-0.056	37.098	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	564	GLY	0	0.040	0.020	36.329	0.002	0.002	0.000	0.000	0.000	0.000
201	A	565	GLU	-1	-0.814	-0.872	36.560	0.048	0.048	0.000	0.000	0.000	0.000
202	A	566	LYS	1	0.839	0.895	36.598	-0.051	-0.051	0.000	0.000	0.000	0.000
203	A	567	LEU	0	-0.013	0.017	33.933	0.003	0.003	0.000	0.000	0.000	0.000
204	A	568	VAL	0	-0.006	-0.004	34.647	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	569	ILE	0	0.020	0.001	34.886	0.001	0.001	0.000	0.000	0.000	0.000
206	A	570	ASP	-1	-0.804	-0.839	34.575	0.033	0.033	0.000	0.000	0.000	0.000
207	A	571	GLU	-1	-0.815	-0.871	37.521	0.011	0.011	0.000	0.000	0.000	0.000
208	A	572	PHE	0	-0.009	-0.007	38.368	0.000	0.000	0.000	0.000	0.000	0.000
209	A	573	TYR	0	-0.031	-0.047	39.870	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	574	TYR	0	-0.051	-0.030	42.366	0.000	0.000	0.000	0.000	0.000	0.000
211	A	575	SER	0	0.052	0.004	44.037	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	576	PRO	0	-0.020	0.005	46.667	0.002	0.002	0.000	0.000	0.000	0.000
213	A	577	TRP	0	-0.028	-0.022	47.973	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	578	ASN	0	0.011	-0.010	41.545	0.001	0.001	0.000	0.000	0.000	0.000
215	A	579	TYR	0	-0.020	-0.022	42.983	0.000	0.000	0.000	0.000	0.000	0.000
216	A	580	PHE	0	0.046	0.022	37.711	0.001	0.001	0.000	0.000	0.000	0.000
217	A	581	ASP	-1	-0.772	-0.863	42.441	0.026	0.026	0.000	0.000	0.000	0.000
218	A	582	ALA	0	0.028	-0.003	41.008	0.002	0.002	0.000	0.000	0.000	0.000
219	A	583	ARG	1	0.855	0.902	42.180	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	584	ASN	0	-0.020	-0.004	41.065	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	585	ILE	0	-0.049	-0.008	37.204	0.003	0.003	0.000	0.000	0.000	0.000
222	A	586	LYS	1	0.861	0.924	40.604	-0.048	-0.048	0.000	0.000	0.000	0.000
223	A	587	ASN	0	-0.028	-0.038	40.609	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	588	VAL	0	0.011	0.017	39.500	0.002	0.002	0.000	0.000	0.000	0.000
225	A	589	GLU	-1	-0.872	-0.929	39.505	0.038	0.038	0.000	0.000	0.000	0.000
226	A	590	ILE	0	-0.016	0.001	39.558	0.000	0.000	0.000	0.000	0.000	0.000
227	A	591	THR	0	-0.031	-0.047	37.530	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	592	ARG	1	0.867	0.921	35.792	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	593	LYS	1	0.894	0.944	41.808	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	594	PHE	0	0.028	0.018	42.661	0.001	0.001	0.000	0.000	0.000	0.000
231	A	595	ALA	0	0.003	0.008	45.088	0.000	0.000	0.000	0.000	0.000	0.000
232	A	596	SER	0	0.030	0.016	45.894	0.000	0.000	0.000	0.000	0.000	0.000
233	A	597	SER	0	-0.015	-0.023	44.301	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	598	THR	0	0.000	0.001	45.625	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	599	PRO	0	-0.042	-0.024	47.634	0.000	0.000	0.000	0.000	0.000	0.000
236	A	600	GLU	-1	-0.881	-0.949	50.296	0.000	0.000	0.000	0.000	0.000	0.000
237	A	601	ASN	0	-0.046	-0.030	52.771	0.001	0.001	0.000	0.000	0.000	0.000
238	A	602	PRO	0	-0.008	0.017	51.907	0.000	0.000	0.000	0.000	0.000	0.000
239	A	603	TRP	0	0.047	0.016	50.602	0.000	0.000	0.000	0.000	0.000	0.000
240	A	604	GLY	0	0.007	0.004	52.658	0.000	0.000	0.000	0.000	0.000	0.000
241	A	605	THR	0	0.002	-0.014	52.612	0.001	0.001	0.000	0.000	0.000	0.000
242	A	606	SER	0	-0.001	0.020	46.956	0.000	0.000	0.000	0.000	0.000	0.000
243	A	607	LYS	1	0.902	0.958	48.049	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	608	LEU	0	0.003	0.011	44.807	0.001	0.001	0.000	0.000	0.000	0.000
245	A	609	MET	0	-0.045	-0.018	45.685	0.000	0.000	0.000	0.000	0.000	0.000
246	A	610	PHE	0	0.066	0.033	42.318	0.001	0.001	0.000	0.000	0.000	0.000
247	A	611	ASN	0	0.055	0.030	45.041	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	612	ASN	0	-0.021	-0.010	45.432	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	613	LEU	0	-0.035	-0.007	44.318	0.001	0.001	0.000	0.000	0.000	0.000
250	A	614	THR	0	-0.033	-0.015	43.990	0.000	0.000	0.000	0.000	0.000	0.000
251	A	615	LEU	0	-0.010	-0.010	44.223	0.001	0.001	0.000	0.000	0.000	0.000
252	A	616	GLY	0	0.056	0.024	43.436	0.000	0.000	0.000	0.000	0.000	0.000
253	A	617	GLN	0	0.031	0.017	44.310	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	618	ASN	0	-0.062	-0.041	44.477	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	619	ALA	0	-0.026	0.017	44.003	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	620	VAL	0	-0.021	-0.029	45.568	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	621	MET	0	-0.030	-0.008	46.810	0.000	0.000	0.000	0.000	0.000	0.000
258	A	622	ASP	-1	-0.816	-0.906	48.897	0.009	0.009	0.000	0.000	0.000	0.000
259	A	623	TYR	0	-0.049	-0.031	50.634	0.000	0.000	0.000	0.000	0.000	0.000
260	A	624	SER	0	0.068	0.019	53.179	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	625	GLN	0	0.007	-0.009	55.194	0.001	0.001	0.000	0.000	0.000	0.000
262	A	626	PHE	0	0.002	0.005	53.416	0.000	0.000	0.000	0.000	0.000	0.000
263	A	627	SER	0	-0.006	0.005	50.418	0.000	0.000	0.000	0.000	0.000	0.000
264	A	628	ASN	0	-0.040	-0.018	51.769	0.001	0.001	0.000	0.000	0.000	0.000
265	A	629	LEU	0	0.033	0.016	48.433	0.001	0.001	0.000	0.000	0.000	0.000
266	A	630	THR	0	-0.024	-0.010	50.110	0.000	0.000	0.000	0.000	0.000	0.000
267	A	631	ILE	0	0.020	0.000	49.286	0.001	0.001	0.000	0.000	0.000	0.000
268	A	632	GLN	0	-0.027	-0.024	48.130	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	633	GLY	0	-0.015	0.012	49.876	0.000	0.000	0.000	0.000	0.000	0.000
270	A	634	ASP	-1	-0.795	-0.906	49.607	0.029	0.029	0.000	0.000	0.000	0.000
271	A	635	PHE	0	0.000	-0.013	49.141	0.000	0.000	0.000	0.000	0.000	0.000
272	A	636	ILE	0	0.000	-0.005	47.694	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	637	ASN	0	0.022	0.013	48.674	0.001	0.001	0.000	0.000	0.000	0.000
274	A	638	ASN	0	0.031	0.004	45.460	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	639	GLN	0	0.013	-0.001	47.886	0.000	0.000	0.000	0.000	0.000	0.000
276	A	640	GLY	0	0.075	0.069	48.852	0.000	0.000	0.000	0.000	0.000	0.000
277	A	641	THR	0	-0.079	-0.058	49.495	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	642	ILE	0	0.004	0.012	50.807	0.000	0.000	0.000	0.000	0.000	0.000
279	A	643	ASN	0	-0.054	-0.039	51.726	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	644	TYR	0	-0.021	-0.032	54.516	0.000	0.000	0.000	0.000	0.000	0.000
281	A	645	LEU	0	-0.020	-0.017	55.558	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	646	VAL	0	-0.004	0.003	57.965	0.000	0.000	0.000	0.000	0.000	0.000
283	A	647	ARG	1	0.891	0.951	57.747	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	648	GLY	0	0.038	0.016	62.415	0.000	0.000	0.000	0.000	0.000	0.000
285	A	649	GLY	0	0.043	0.021	66.007	0.000	0.000	0.000	0.000	0.000	0.000
286	A	650	LYS	1	0.942	0.972	64.835	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	651	VAL	0	0.046	0.018	60.429	0.000	0.000	0.000	0.000	0.000	0.000
288	A	652	ALA	0	0.005	0.011	57.346	0.000	0.000	0.000	0.000	0.000	0.000
289	A	653	THR	0	-0.023	-0.025	59.007	0.000	0.000	0.000	0.000	0.000	0.000
290	A	654	LEU	0	-0.027	0.012	52.727	0.000	0.000	0.000	0.000	0.000	0.000
291	A	655	ASN	0	-0.013	-0.023	56.194	0.000	0.000	0.000	0.000	0.000	0.000
292	A	656	VAL	0	-0.021	-0.012	53.194	0.001	0.001	0.000	0.000	0.000	0.000
293	A	657	GLY	0	0.010	0.005	54.066	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	658	ASN	0	-0.053	-0.042	53.581	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	659	ALA	0	0.016	0.021	54.105	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	660	ALA	0	0.013	-0.003	53.542	0.001	0.001	0.000	0.000	0.000	0.000
297	A	661	ALA	0	0.006	0.011	52.227	0.000	0.000	0.000	0.000	0.000	0.000
298	A	662	MET	0	-0.083	-0.027	53.110	0.000	0.000	0.000	0.000	0.000	0.000
299	A	663	MET	0	0.003	0.010	51.225	0.000	0.000	0.000	0.000	0.000	0.000
300	A	664	PHE	0	-0.001	-0.020	52.628	0.000	0.000	0.000	0.000	0.000	0.000
301	A	665	ASN	0	0.024	0.023	50.244	0.000	0.000	0.000	0.000	0.000	0.000
302	A	666	ASN	0	0.027	0.011	54.045	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	667	ASP	-1	-0.862	-0.910	50.819	0.020	0.020	0.000	0.000	0.000	0.000
304	A	668	ILE	0	-0.041	-0.019	54.388	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	669	ASP	-1	-0.907	-0.971	53.573	0.012	0.012	0.000	0.000	0.000	0.000
306	A	670	SER	0	0.003	0.002	52.757	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	671	ALA	0	-0.002	0.003	53.878	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	672	THR	0	-0.065	-0.051	55.834	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	673	GLY	0	0.002	0.004	58.434	0.000	0.000	0.000	0.000	0.000	0.000
310	A	674	PHE	0	-0.015	-0.013	59.219	0.000	0.000	0.000	0.000	0.000	0.000
311	A	675	TYR	0	0.007	0.020	57.398	0.000	0.000	0.000	0.000	0.000	0.000
312	A	676	LYS	1	0.938	0.956	49.614	-0.016	-0.016	0.000	0.000	0.000	0.000
313	A	677	PRO	0	-0.037	-0.020	55.587	0.001	0.001	0.000	0.000	0.000	0.000
314	A	678	LEU	0	0.026	0.021	53.537	0.000	0.000	0.000	0.000	0.000	0.000
315	A	679	ILE	0	-0.038	-0.003	54.718	0.000	0.000	0.000	0.000	0.000	0.000
316	A	680	LYS	1	0.900	0.964	54.367	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	681	ILE	0	0.041	0.035	57.766	0.000	0.000	0.000	0.000	0.000	0.000
318	A	682	ASN	0	0.007	-0.021	57.916	0.000	0.000	0.000	0.000	0.000	0.000
319	A	683	SER	0	0.010	0.006	60.434	0.000	0.000	0.000	0.000	0.000	0.000
320	A	684	ALA	0	0.012	0.009	63.413	0.000	0.000	0.000	0.000	0.000	0.000
321	A	685	GLN	0	0.032	0.009	65.281	0.000	0.000	0.000	0.000	0.000	0.000
322	A	686	ASP	-1	-0.862	-0.931	65.705	0.004	0.004	0.000	0.000	0.000	0.000
323	A	687	LEU	0	-0.054	-0.012	64.453	0.000	0.000	0.000	0.000	0.000	0.000
324	A	688	ILE	0	-0.041	-0.019	68.174	0.000	0.000	0.000	0.000	0.000	0.000
325	A	689	LYS	1	0.880	0.951	71.102	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	690	ASN	0	0.010	-0.010	73.747	0.000	0.000	0.000	0.000	0.000	0.000
327	A	691	THR	0	-0.015	-0.009	70.343	0.000	0.000	0.000	0.000	0.000	0.000
328	A	692	GLU	-1	-0.775	-0.851	68.225	0.012	0.012	0.000	0.000	0.000	0.000
329	A	693	HIS	0	-0.043	-0.012	65.110	0.000	0.000	0.000	0.000	0.000	0.000
330	A	694	VAL	0	0.006	-0.015	62.992	0.000	0.000	0.000	0.000	0.000	0.000
331	A	695	LEU	0	0.058	0.035	59.990	0.000	0.000	0.000	0.000	0.000	0.000
332	A	696	LEU	0	-0.016	0.002	55.548	0.000	0.000	0.000	0.000	0.000	0.000
333	A	697	LYS	1	0.850	0.924	58.999	-0.017	-0.017	0.000	0.000	0.000	0.000
334	A	698	ALA	0	0.032	0.030	57.424	0.000	0.000	0.000	0.000	0.000	0.000
335	A	699	LYS	1	0.840	0.918	56.912	-0.025	-0.025	0.000	0.000	0.000	0.000
336	A	700	ILE	0	0.022	0.014	58.065	0.000	0.000	0.000	0.000	0.000	0.000
337	A	701	ILE	0	-0.063	-0.005	58.106	0.001	0.001	0.000	0.000	0.000	0.000
338	A	702	GLY	0	0.029	0.018	57.512	0.000	0.000	0.000	0.000	0.000	0.000
339	A	703	TYR	0	-0.017	-0.026	57.208	0.000	0.000	0.000	0.000	0.000	0.000
340	A	704	GLY	0	0.038	0.005	55.921	0.000	0.000	0.000	0.000	0.000	0.000
341	A	705	ASN	0	-0.028	-0.025	55.765	0.001	0.001	0.000	0.000	0.000	0.000
342	A	706	VAL	0	0.032	0.003	49.909	0.001	0.001	0.000	0.000	0.000	0.000
343	A	707	SER	0	-0.016	-0.015	52.899	0.000	0.000	0.000	0.000	0.000	0.000
344	A	708	THR	0	-0.008	-0.018	54.474	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	709	GLY	0	-0.023	0.026	55.342	0.000	0.000	0.000	0.000	0.000	0.000
346	A	710	THR	0	-0.075	-0.068	56.008	0.000	0.000	0.000	0.000	0.000	0.000
347	A	711	ASN	0	0.050	0.024	58.551	0.000	0.000	0.000	0.000	0.000	0.000
348	A	712	GLY	0	0.025	0.039	62.199	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	713	ILE	0	-0.016	-0.009	62.429	0.000	0.000	0.000	0.000	0.000	0.000
350	A	714	SER	0	0.001	-0.003	63.457	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	715	ASN	0	0.046	0.011	65.257	0.001	0.001	0.000	0.000	0.000	0.000
352	A	716	VAL	0	-0.039	0.003	65.808	0.000	0.000	0.000	0.000	0.000	0.000
353	A	717	ASN	0	0.080	0.046	65.536	0.001	0.001	0.000	0.000	0.000	0.000
354	A	718	LEU	0	0.080	0.012	60.016	0.000	0.000	0.000	0.000	0.000	0.000
355	A	719	GLU	-1	-0.857	-0.922	62.384	0.018	0.018	0.000	0.000	0.000	0.000
356	A	720	GLU	-1	-0.837	-0.911	64.371	0.013	0.013	0.000	0.000	0.000	0.000
357	A	721	GLN	0	-0.051	-0.037	61.169	0.000	0.000	0.000	0.000	0.000	0.000
358	A	722	PHE	0	0.022	0.003	57.295	0.000	0.000	0.000	0.000	0.000	0.000
359	A	723	LYS	1	0.839	0.915	61.239	-0.013	-0.013	0.000	0.000	0.000	0.000
360	A	724	GLU	-1	-0.861	-0.924	62.864	0.012	0.012	0.000	0.000	0.000	0.000
361	A	725	ARG	1	0.814	0.917	56.981	-0.017	-0.017	0.000	0.000	0.000	0.000
362	A	726	LEU	0	0.018	0.013	58.823	0.000	0.000	0.000	0.000	0.000	0.000
363	A	727	ALA	0	-0.014	-0.016	59.675	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	728	LEU	0	-0.004	-0.014	61.303	0.000	0.000	0.000	0.000	0.000	0.000
365	A	729	TYR	0	-0.003	-0.008	58.683	0.000	0.000	0.000	0.000	0.000	0.000
366	A	730	ASN	0	0.020	-0.013	63.359	0.000	0.000	0.000	0.000	0.000	0.000
367	A	731	ASN	0	0.027	0.013	62.618	0.000	0.000	0.000	0.000	0.000	0.000
368	A	732	ASN	0	-0.030	-0.020	58.206	0.000	0.000	0.000	0.000	0.000	0.000
369	A	733	ASN	0	0.010	0.016	61.018	0.000	0.000	0.000	0.000	0.000	0.000
370	A	734	ARG	1	0.757	0.865	61.673	-0.010	-0.010	0.000	0.000	0.000	0.000
371	A	735	MET	0	0.054	0.024	64.171	0.000	0.000	0.000	0.000	0.000	0.000
372	A	736	ASP	-1	-0.747	-0.809	64.513	0.010	0.010	0.000	0.000	0.000	0.000
373	A	737	THR	0	-0.018	-0.039	65.460	0.000	0.000	0.000	0.000	0.000	0.000
374	A	738	CYS	0	-0.076	-0.020	66.092	0.000	0.000	0.000	0.000	0.000	0.000
375	A	739	VAL	0	0.029	0.021	63.063	0.000	0.000	0.000	0.000	0.000	0.000
376	A	740	VAL	0	-0.022	0.000	66.183	0.000	0.000	0.000	0.000	0.000	0.000
377	A	741	ARG	1	0.857	0.883	60.447	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	742	ASN	0	0.000	-0.007	65.424	0.000	0.000	0.000	0.000	0.000	0.000
379	A	743	THR	0	0.099	0.032	69.347	0.000	0.000	0.000	0.000	0.000	0.000
380	A	744	ASP	-1	-0.814	-0.897	67.022	0.002	0.002	0.000	0.000	0.000	0.000
381	A	745	ASP	-1	-0.758	-0.834	65.248	0.005	0.005	0.000	0.000	0.000	0.000
382	A	746	ILE	0	-0.031	-0.006	67.939	0.000	0.000	0.000	0.000	0.000	0.000
383	A	747	LYS	1	0.879	0.941	70.086	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	748	ALA	0	0.021	0.023	66.143	0.000	0.000	0.000	0.000	0.000	0.000
385	A	750	GLY	0	0.031	-0.009	69.882	0.000	0.000	0.000	0.000	0.000	0.000
386	A	751	MET	0	-0.017	-0.013	68.739	0.000	0.000	0.000	0.000	0.000	0.000
387	A	752	ALA	0	-0.058	-0.019	67.719	0.000	0.000	0.000	0.000	0.000	0.000
388	A	753	ILE	0	-0.047	-0.030	69.105	0.000	0.000	0.000	0.000	0.000	0.000
389	A	754	GLY	0	0.013	0.029	72.368	0.000	0.000	0.000	0.000	0.000	0.000
390	A	755	ASN	0	0.005	0.012	74.435	0.000	0.000	0.000	0.000	0.000	0.000
391	A	756	GLN	0	0.072	0.002	76.271	0.000	0.000	0.000	0.000	0.000	0.000
392	A	757	SER	0	0.017	0.011	78.153	0.000	0.000	0.000	0.000	0.000	0.000
393	A	758	MET	0	-0.052	0.002	73.646	0.000	0.000	0.000	0.000	0.000	0.000
394	A	759	VAL	0	-0.004	0.000	72.894	0.000	0.000	0.000	0.000	0.000	0.000
395	A	760	ASN	0	-0.029	-0.013	74.997	0.000	0.000	0.000	0.000	0.000	0.000
396	A	761	ASN	0	-0.052	-0.024	78.139	0.000	0.000	0.000	0.000	0.000	0.000
397	A	762	PRO	0	0.071	0.041	74.423	0.000	0.000	0.000	0.000	0.000	0.000
398	A	763	ASP	-1	-0.905	-0.962	76.414	0.003	0.003	0.000	0.000	0.000	0.000
399	A	764	ASN	0	-0.012	-0.012	78.292	0.000	0.000	0.000	0.000	0.000	0.000
400	A	765	TYR	0	-0.056	-0.039	76.487	0.000	0.000	0.000	0.000	0.000	0.000
401	A	766	LYS	1	1.015	1.003	76.113	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	767	TYR	0	0.042	0.028	75.933	0.000	0.000	0.000	0.000	0.000	0.000
403	A	768	LEU	0	-0.036	-0.018	72.803	0.000	0.000	0.000	0.000	0.000	0.000
404	A	769	ILE	0	-0.022	-0.005	70.705	0.000	0.000	0.000	0.000	0.000	0.000
405	A	770	GLY	0	-0.016	-0.002	69.083	0.000	0.000	0.000	0.000	0.000	0.000
406	A	771	LYS	1	0.850	0.937	69.559	-0.007	-0.007	0.000	0.000	0.000	0.000
407	A	772	ALA	0	-0.001	-0.008	66.599	0.000	0.000	0.000	0.000	0.000	0.000
408	A	773	TRP	0	0.003	-0.011	68.704	0.000	0.000	0.000	0.000	0.000	0.000
409	A	774	LYS	1	0.852	0.917	68.121	-0.011	-0.011	0.000	0.000	0.000	0.000
410	A	775	ASN	0	0.027	0.015	70.599	0.000	0.000	0.000	0.000	0.000	0.000
411	A	776	ILE	0	0.067	0.036	72.000	0.000	0.000	0.000	0.000	0.000	0.000
412	A	777	GLY	0	0.007	0.003	74.166	0.000	0.000	0.000	0.000	0.000	0.000
413	A	778	ILE	0	0.006	0.014	68.035	0.000	0.000	0.000	0.000	0.000	0.000
414	A	779	SER	0	-0.043	-0.015	71.239	0.000	0.000	0.000	0.000	0.000	0.000
415	A	780	LYS	1	0.848	0.908	64.804	-0.011	-0.011	0.000	0.000	0.000	0.000
416	A	781	THR	0	-0.006	-0.004	66.945	0.000	0.000	0.000	0.000	0.000	0.000
417	A	782	ALA	0	0.019	0.012	63.060	0.000	0.000	0.000	0.000	0.000	0.000
418	A	783	ASN	0	0.054	0.035	64.766	0.001	0.001	0.000	0.000	0.000	0.000
419	A	784	GLY	0	0.089	0.049	63.047	0.000	0.000	0.000	0.000	0.000	0.000
420	A	785	SER	0	0.010	-0.005	62.636	0.001	0.001	0.000	0.000	0.000	0.000
421	A	786	LYS	1	0.844	0.913	62.483	-0.012	-0.012	0.000	0.000	0.000	0.000
422	A	787	ILE	0	0.036	0.026	59.125	0.000	0.000	0.000	0.000	0.000	0.000
423	A	788	SER	0	-0.078	-0.070	63.075	0.000	0.000	0.000	0.000	0.000	0.000
424	A	789	VAL	0	0.024	0.017	64.666	0.000	0.000	0.000	0.000	0.000	0.000
425	A	790	TYR	0	0.009	0.014	67.316	0.000	0.000	0.000	0.000	0.000	0.000
426	A	791	TYR	0	-0.076	-0.043	70.092	0.000	0.000	0.000	0.000	0.000	0.000
427	A	792	LEU	0	0.036	0.004	72.096	0.000	0.000	0.000	0.000	0.000	0.000
428	A	793	GLY	0	-0.005	0.007	74.780	0.000	0.000	0.000	0.000	0.000	0.000
429	A	794	ASN	0	-0.051	-0.014	72.873	0.001	0.001	0.000	0.000	0.000	0.000
430	A	795	SER	0	0.021	0.013	75.378	0.000	0.000	0.000	0.000	0.000	0.000
431	A	796	THR	0	0.017	-0.005	76.282	0.000	0.000	0.000	0.000	0.000	0.000
432	A	797	PRO	0	-0.025	-0.007	75.805	0.000	0.000	0.000	0.000	0.000	0.000
433	A	798	THR	0	0.007	-0.007	77.950	0.000	0.000	0.000	0.000	0.000	0.000
434	A	799	GLU	-1	-0.897	-0.952	79.868	0.005	0.005	0.000	0.000	0.000	0.000
435	A	800	ASN	0	-0.026	-0.024	80.385	0.001	0.001	0.000	0.000	0.000	0.000
436	A	801	GLY	0	-0.008	0.002	80.324	0.000	0.000	0.000	0.000	0.000	0.000
437	A	802	GLY	0	0.016	0.021	78.108	0.000	0.000	0.000	0.000	0.000	0.000
438	A	803	ASN	0	-0.047	-0.039	74.558	0.000	0.000	0.000	0.000	0.000	0.000
439	A	804	THR	0	0.024	0.019	72.744	0.000	0.000	0.000	0.000	0.000	0.000
440	A	805	THR	0	-0.012	-0.007	68.039	0.000	0.000	0.000	0.000	0.000	0.000
441	A	806	ASN	0	0.014	0.020	69.637	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	807	LEU	0	0.005	-0.005	64.821	0.001	0.001	0.000	0.000	0.000	0.000
443	A	808	PRO	0	-0.002	-0.010	61.350	0.000	0.000	0.000	0.000	0.000	0.000
444	A	809	THR	0	-0.026	-0.001	62.221	0.000	0.000	0.000	0.000	0.000	0.000
445	A	810	ASN	0	0.020	0.013	55.375	0.000	0.000	0.000	0.000	0.000	0.000
446	A	811	THR	0	0.002	0.016	55.770	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:355:THR)