FMO DATABASE

FMODB ID: 6YM2Z

Calculation Name: 3CEY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CEY

Chain ID: A

ChEMBL ID:

UniProt ID: Q969R5

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	407
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7140079.785422
FMO2-HF: Nuclear repulsion	6972238.013928
FMO2-HF: Total energy	-167841.771494
FMO2-MP2: Total energy	-168319.23642

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:172:GLN)

Summations of interaction energy for fragment #1(A:172:GLN)

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.
-3.27	1.339	1.505	-2.039	-4.075	0.006

Interaction energy analysis for fragmet #1(A:172:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.034

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	174	ALA	0	0.043	0.019	2.988	-0.243	1.877	0.047	-0.882	-1.284	0.002
4	A	175	LEU	0	-0.072	-0.022	2.544	-0.312	2.043	1.459	-1.142	-2.672	0.004
5	A	176	VAL	0	0.012	0.001	4.423	-1.672	-1.538	-0.001	-0.015	-0.119	0.000
6	A	177	LEU	0	-0.027	-0.029	5.406	0.987	0.987	0.000	0.000	0.000	0.000
7	A	178	GLY	0	0.013	0.027	8.214	0.518	0.518	0.000	0.000	0.000	0.000
8	A	179	PHE	0	-0.006	-0.008	9.599	-0.303	-0.303	0.000	0.000	0.000	0.000
9	A	180	ASP	-1	-0.744	-0.862	9.312	-0.216	-0.216	0.000	0.000	0.000	0.000
10	A	181	TRP	0	-0.020	-0.037	11.363	0.031	0.031	0.000	0.000	0.000	0.000
11	A	182	GLY	0	-0.022	-0.032	12.522	0.058	0.058	0.000	0.000	0.000	0.000
12	A	183	LYS	1	0.783	0.861	10.140	0.583	0.583	0.000	0.000	0.000	0.000
13	A	184	PHE	0	0.057	0.034	12.387	0.051	0.051	0.000	0.000	0.000	0.000
14	A	185	LEU	0	0.000	-0.006	15.317	0.041	0.041	0.000	0.000	0.000	0.000
15	A	186	LYS	1	0.872	0.945	15.186	-0.232	-0.232	0.000	0.000	0.000	0.000
16	A	187	ASP	-1	-0.790	-0.868	14.269	-0.351	-0.351	0.000	0.000	0.000	0.000
17	A	188	HIS	0	-0.047	-0.031	17.179	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	189	SER	0	-0.052	-0.019	20.556	0.027	0.027	0.000	0.000	0.000	0.000
19	A	190	TYR	0	-0.005	0.009	19.690	0.029	0.029	0.000	0.000	0.000	0.000
20	A	191	LYS	1	0.858	0.937	22.390	0.122	0.122	0.000	0.000	0.000	0.000
21	A	192	ALA	0	0.029	0.002	22.470	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	193	ALA	0	0.028	0.015	24.624	0.021	0.021	0.000	0.000	0.000	0.000
23	A	194	PRO	0	-0.013	-0.005	25.859	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	195	VAL	0	0.050	0.012	25.561	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	196	SER	0	0.017	0.008	28.075	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	197	CYS	0	-0.100	-0.041	30.530	0.003	0.003	0.000	0.000	0.000	0.000
27	A	198	PHE	0	0.002	0.004	27.574	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	199	LYS	1	0.874	0.930	31.476	0.043	0.043	0.000	0.000	0.000	0.000
29	A	200	HIS	0	-0.048	-0.023	30.083	0.018	0.018	0.000	0.000	0.000	0.000
30	A	201	VAL	0	-0.024	0.001	27.402	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	202	PRO	0	0.068	0.026	26.352	0.013	0.013	0.000	0.000	0.000	0.000
32	A	203	LEU	0	-0.007	-0.008	24.666	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	204	TYR	0	0.009	0.032	28.954	0.009	0.009	0.000	0.000	0.000	0.000
34	A	205	ASP	-1	-0.914	-0.965	31.392	0.011	0.011	0.000	0.000	0.000	0.000
35	A	206	GLN	0	-0.105	-0.063	29.812	0.013	0.013	0.000	0.000	0.000	0.000
36	A	207	TRP	0	0.054	0.014	23.859	0.013	0.013	0.000	0.000	0.000	0.000
37	A	208	GLU	-1	-0.928	-0.970	30.172	0.048	0.048	0.000	0.000	0.000	0.000
38	A	209	ASP	-1	-0.934	-0.962	31.882	0.109	0.109	0.000	0.000	0.000	0.000
39	A	210	VAL	0	-0.057	-0.051	25.806	0.018	0.018	0.000	0.000	0.000	0.000
40	A	211	MET	0	-0.001	0.024	28.451	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	212	LYS	1	0.928	0.939	25.803	-0.138	-0.138	0.000	0.000	0.000	0.000
42	A	213	GLY	0	-0.021	-0.009	26.751	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	214	MET	0	-0.047	0.018	26.694	0.012	0.012	0.000	0.000	0.000	0.000
44	A	215	LYS	1	0.848	0.921	26.128	-0.222	-0.222	0.000	0.000	0.000	0.000
45	A	216	VAL	0	0.038	0.029	22.004	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	217	GLU	-1	-0.778	-0.866	23.914	0.341	0.341	0.000	0.000	0.000	0.000
47	A	218	VAL	0	0.027	-0.002	18.419	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	219	LEU	0	0.005	0.000	14.635	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	220	ASN	0	-0.036	-0.017	16.669	0.143	0.143	0.000	0.000	0.000	0.000
50	A	221	SER	0	0.059	0.021	11.551	0.019	0.019	0.000	0.000	0.000	0.000
51	A	222	ASP	-1	-0.833	-0.872	12.846	1.649	1.649	0.000	0.000	0.000	0.000
52	A	223	ALA	0	0.019	0.003	14.605	-0.195	-0.195	0.000	0.000	0.000	0.000
53	A	224	VAL	0	-0.009	-0.021	16.730	0.038	0.038	0.000	0.000	0.000	0.000
54	A	225	LEU	0	-0.013	-0.003	18.952	-0.060	-0.060	0.000	0.000	0.000	0.000
55	A	226	PRO	0	0.023	0.021	17.294	0.070	0.070	0.000	0.000	0.000	0.000
56	A	227	SER	0	0.002	-0.013	18.337	-0.072	-0.072	0.000	0.000	0.000	0.000
57	A	228	ARG	1	0.872	0.927	16.323	-0.545	-0.545	0.000	0.000	0.000	0.000
58	A	229	VAL	0	0.000	0.007	19.556	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	230	TYR	0	0.021	0.009	19.641	0.067	0.067	0.000	0.000	0.000	0.000
60	A	231	TRP	0	-0.055	-0.035	20.557	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	232	ILE	0	0.037	0.022	22.304	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	233	ALA	0	0.007	0.005	20.334	0.044	0.044	0.000	0.000	0.000	0.000
63	A	234	SER	0	0.002	0.004	22.322	-0.055	-0.055	0.000	0.000	0.000	0.000
64	A	235	VAL	0	0.016	0.022	22.376	0.032	0.032	0.000	0.000	0.000	0.000
65	A	236	ILE	0	-0.037	-0.013	21.158	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	237	GLN	0	-0.003	-0.011	20.082	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	238	THR	0	0.033	0.011	21.594	0.036	0.036	0.000	0.000	0.000	0.000
68	A	239	ALA	0	-0.026	-0.008	19.917	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	240	GLY	0	0.043	0.033	20.936	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	241	TYR	0	-0.005	-0.037	20.714	0.022	0.022	0.000	0.000	0.000	0.000
71	A	242	ARG	1	0.760	0.881	12.221	0.159	0.159	0.000	0.000	0.000	0.000
72	A	243	VAL	0	0.001	-0.010	18.605	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	244	LEU	0	-0.028	-0.004	15.995	0.041	0.041	0.000	0.000	0.000	0.000
74	A	245	LEU	0	-0.010	-0.010	17.408	-0.041	-0.041	0.000	0.000	0.000	0.000
75	A	246	ARG	1	0.819	0.880	17.588	-0.318	-0.318	0.000	0.000	0.000	0.000
76	A	247	TYR	0	0.033	0.010	14.557	-0.119	-0.119	0.000	0.000	0.000	0.000
77	A	248	GLU	-1	-0.788	-0.889	20.450	0.294	0.294	0.000	0.000	0.000	0.000
78	A	249	GLY	0	0.038	0.018	23.483	0.035	0.035	0.000	0.000	0.000	0.000
79	A	250	PHE	0	0.024	0.005	17.314	0.007	0.007	0.000	0.000	0.000	0.000
80	A	251	GLU	-1	-0.838	-0.884	22.789	0.308	0.308	0.000	0.000	0.000	0.000
81	A	252	ASN	0	0.034	0.017	24.606	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	253	ASP	-1	-0.810	-0.871	19.434	0.561	0.561	0.000	0.000	0.000	0.000
83	A	254	ALA	0	0.021	0.001	18.898	0.008	0.008	0.000	0.000	0.000	0.000
84	A	255	SER	0	-0.089	-0.069	15.843	0.096	0.096	0.000	0.000	0.000	0.000
85	A	256	HIS	1	0.846	0.912	13.299	-1.130	-1.130	0.000	0.000	0.000	0.000
86	A	257	ASP	-1	-0.790	-0.857	14.723	0.457	0.457	0.000	0.000	0.000	0.000
87	A	258	PHE	0	-0.025	-0.011	12.602	0.094	0.094	0.000	0.000	0.000	0.000
88	A	259	TRP	0	-0.009	0.003	12.504	-0.154	-0.154	0.000	0.000	0.000	0.000
89	A	260	CYS	0	-0.033	0.000	13.474	0.073	0.073	0.000	0.000	0.000	0.000
90	A	261	ASN	0	0.030	0.001	15.926	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	262	LEU	0	-0.007	-0.014	17.919	0.030	0.030	0.000	0.000	0.000	0.000
92	A	263	GLY	0	0.088	0.038	20.370	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	264	THR	0	-0.039	-0.012	15.737	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	265	VAL	0	0.031	0.008	19.130	0.011	0.011	0.000	0.000	0.000	0.000
95	A	266	ASP	-1	-0.898	-0.939	17.010	0.484	0.484	0.000	0.000	0.000	0.000
96	A	267	VAL	0	0.049	0.043	19.151	0.054	0.054	0.000	0.000	0.000	0.000
97	A	268	HIS	1	0.796	0.900	21.340	-0.341	-0.341	0.000	0.000	0.000	0.000
98	A	269	PRO	0	0.056	0.042	24.906	0.012	0.012	0.000	0.000	0.000	0.000
99	A	270	ILE	0	-0.004	-0.023	27.405	0.019	0.019	0.000	0.000	0.000	0.000
100	A	271	GLY	0	0.010	0.002	29.524	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	272	TRP	0	0.025	0.010	24.743	0.009	0.009	0.000	0.000	0.000	0.000
102	A	273	CYS	0	-0.045	-0.047	25.970	0.007	0.007	0.000	0.000	0.000	0.000
103	A	274	ALA	0	-0.032	-0.007	28.510	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	275	ILE	0	0.009	0.008	32.127	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	276	ASN	0	-0.032	-0.011	28.569	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	277	SER	0	-0.006	0.016	29.737	0.011	0.011	0.000	0.000	0.000	0.000
107	A	278	LYS	1	0.824	0.902	24.854	-0.305	-0.305	0.000	0.000	0.000	0.000
108	A	279	ILE	0	0.022	0.005	25.911	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	280	LEU	0	-0.003	0.007	24.553	0.040	0.040	0.000	0.000	0.000	0.000
110	A	281	VAL	0	-0.008	-0.019	22.221	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	282	PRO	0	0.043	0.028	21.749	0.046	0.046	0.000	0.000	0.000	0.000
112	A	283	PRO	0	-0.004	-0.003	17.364	0.023	0.023	0.000	0.000	0.000	0.000
113	A	284	ARG	1	0.976	0.986	17.125	-0.954	-0.954	0.000	0.000	0.000	0.000
114	A	285	THR	0	-0.064	-0.044	15.646	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	286	ILE	0	-0.003	0.007	18.235	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	287	HIS	0	-0.077	-0.047	21.562	-0.095	-0.095	0.000	0.000	0.000	0.000
117	A	288	ALA	0	0.023	0.011	23.709	-0.039	-0.039	0.000	0.000	0.000	0.000
118	A	289	LYS	1	0.784	0.905	25.207	-0.400	-0.400	0.000	0.000	0.000	0.000
119	A	290	PHE	0	-0.011	-0.012	27.288	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	291	THR	0	0.043	0.020	29.554	0.009	0.009	0.000	0.000	0.000	0.000
121	A	292	ASP	-1	-0.820	-0.915	32.025	0.235	0.235	0.000	0.000	0.000	0.000
122	A	293	TRP	0	0.012	0.000	24.979	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	294	LYS	1	0.972	0.992	30.313	-0.220	-0.220	0.000	0.000	0.000	0.000
124	A	295	GLY	0	0.040	0.010	32.538	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	296	TYR	0	-0.084	-0.068	27.262	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	297	LEU	0	0.024	0.005	26.717	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	298	MET	0	-0.028	-0.020	30.785	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	299	LYS	1	0.867	0.932	34.207	-0.219	-0.219	0.000	0.000	0.000	0.000
129	A	300	ARG	1	0.843	0.906	27.077	-0.283	-0.283	0.000	0.000	0.000	0.000
130	A	301	LEU	0	-0.001	0.008	29.354	0.001	0.001	0.000	0.000	0.000	0.000
131	A	302	VAL	0	-0.005	0.010	32.765	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	303	GLY	0	-0.002	0.001	36.113	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	304	SER	0	-0.080	-0.032	31.655	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	305	ARG	1	0.989	0.981	31.812	-0.127	-0.127	0.000	0.000	0.000	0.000
135	A	306	THR	0	-0.011	-0.025	28.133	0.020	0.020	0.000	0.000	0.000	0.000
136	A	307	LEU	0	0.023	0.012	24.184	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	308	PRO	0	0.035	0.023	28.759	0.004	0.004	0.000	0.000	0.000	0.000
138	A	309	VAL	0	0.033	0.010	31.061	0.009	0.009	0.000	0.000	0.000	0.000
139	A	310	ASP	-1	-0.831	-0.910	31.856	0.090	0.090	0.000	0.000	0.000	0.000
140	A	311	PHE	0	-0.019	0.017	25.189	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	312	HIS	0	0.031	-0.003	22.476	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	313	ILE	0	0.009	0.006	27.300	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	314	LYS	1	0.847	0.891	30.306	-0.095	-0.095	0.000	0.000	0.000	0.000
144	A	315	MET	0	0.001	0.034	23.293	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	316	VAL	0	0.023	0.021	26.367	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	317	GLU	-1	-0.837	-0.901	28.890	0.037	0.037	0.000	0.000	0.000	0.000
147	A	318	SER	0	-0.079	-0.052	30.060	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	319	MET	0	-0.011	-0.009	24.269	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	320	LYS	1	0.774	0.888	30.106	-0.050	-0.050	0.000	0.000	0.000	0.000
150	A	321	TYR	0	0.052	0.017	28.623	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	322	PRO	0	0.006	0.012	33.996	0.002	0.002	0.000	0.000	0.000	0.000
152	A	323	PHE	0	0.043	0.006	35.728	0.001	0.001	0.000	0.000	0.000	0.000
153	A	324	ARG	1	0.846	0.891	34.677	0.023	0.023	0.000	0.000	0.000	0.000
154	A	325	GLN	0	0.006	-0.008	32.898	0.005	0.005	0.000	0.000	0.000	0.000
155	A	326	GLY	0	0.008	0.006	36.018	0.008	0.008	0.000	0.000	0.000	0.000
156	A	327	MET	0	-0.066	-0.004	39.246	0.002	0.002	0.000	0.000	0.000	0.000
157	A	328	ARG	1	0.809	0.872	40.400	0.049	0.049	0.000	0.000	0.000	0.000
158	A	329	LEU	0	-0.052	-0.031	39.082	0.005	0.005	0.000	0.000	0.000	0.000
159	A	330	GLU	-1	-0.732	-0.832	43.449	-0.062	-0.062	0.000	0.000	0.000	0.000
160	A	331	VAL	0	-0.002	0.004	38.975	0.001	0.001	0.000	0.000	0.000	0.000
161	A	332	VAL	0	0.020	0.001	41.199	0.002	0.002	0.000	0.000	0.000	0.000
162	A	333	ASP	-1	-0.758	-0.855	41.480	-0.117	-0.117	0.000	0.000	0.000	0.000
163	A	334	LYS	1	0.881	0.937	35.536	0.160	0.160	0.000	0.000	0.000	0.000
164	A	335	SER	0	-0.042	-0.028	40.533	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	336	GLN	0	-0.044	-0.038	42.783	0.002	0.002	0.000	0.000	0.000	0.000
166	A	337	VAL	0	0.036	0.022	42.102	0.006	0.006	0.000	0.000	0.000	0.000
167	A	338	SER	0	0.004	0.027	45.056	0.003	0.003	0.000	0.000	0.000	0.000
168	A	339	ARG	1	0.748	0.871	45.925	0.102	0.102	0.000	0.000	0.000	0.000
169	A	340	THR	0	-0.002	-0.027	45.682	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	341	ARG	1	0.809	0.903	40.624	0.118	0.118	0.000	0.000	0.000	0.000
171	A	342	MET	0	0.005	0.014	44.162	0.000	0.000	0.000	0.000	0.000	0.000
172	A	343	ALA	0	0.008	0.013	39.656	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	344	VAL	0	0.010	0.003	39.316	0.009	0.009	0.000	0.000	0.000	0.000
174	A	345	VAL	0	-0.019	-0.004	34.778	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	346	ASP	-1	-0.810	-0.880	31.611	-0.124	-0.124	0.000	0.000	0.000	0.000
176	A	347	THR	0	0.010	-0.013	27.444	0.006	0.006	0.000	0.000	0.000	0.000
177	A	348	VAL	0	-0.055	-0.032	29.873	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	349	ILE	0	-0.002	0.003	22.526	0.009	0.009	0.000	0.000	0.000	0.000
179	A	350	GLY	0	0.042	0.016	26.093	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	351	GLY	0	-0.012	0.002	26.975	0.000	0.000	0.000	0.000	0.000	0.000
181	A	352	ARG	1	0.779	0.876	26.397	0.184	0.184	0.000	0.000	0.000	0.000
182	A	353	LEU	0	-0.038	-0.023	29.994	0.011	0.011	0.000	0.000	0.000	0.000
183	A	354	ARG	1	0.850	0.922	29.275	0.156	0.156	0.000	0.000	0.000	0.000
184	A	355	LEU	0	-0.042	-0.037	31.992	0.016	0.016	0.000	0.000	0.000	0.000
185	A	356	LEU	0	0.047	0.034	34.180	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	357	TYR	0	0.009	-0.014	37.437	0.008	0.008	0.000	0.000	0.000	0.000
187	A	358	GLU	-1	-0.839	-0.925	40.933	-0.065	-0.065	0.000	0.000	0.000	0.000
188	A	359	ASP	-1	-0.855	-0.910	43.902	-0.085	-0.085	0.000	0.000	0.000	0.000
189	A	360	GLY	0	-0.055	-0.045	41.145	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	361	ASP	-1	-0.862	-0.932	38.022	-0.108	-0.108	0.000	0.000	0.000	0.000
191	A	362	SER	0	-0.027	-0.018	36.634	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	363	ASP	-1	-0.975	-0.982	33.470	-0.191	-0.191	0.000	0.000	0.000	0.000
193	A	364	ASP	-1	-0.831	-0.893	33.838	-0.158	-0.158	0.000	0.000	0.000	0.000
194	A	365	ASP	-1	-0.812	-0.890	31.031	-0.188	-0.188	0.000	0.000	0.000	0.000
195	A	366	PHE	0	-0.004	-0.022	33.904	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	367	TRP	0	0.032	0.010	26.256	0.004	0.004	0.000	0.000	0.000	0.000
197	A	368	CYS	0	-0.046	-0.019	32.137	0.001	0.001	0.000	0.000	0.000	0.000
198	A	369	HIS	0	0.073	0.044	30.437	0.004	0.004	0.000	0.000	0.000	0.000
199	A	370	MET	0	-0.005	0.004	32.822	0.008	0.008	0.000	0.000	0.000	0.000
200	A	371	TRP	0	-0.031	-0.042	35.416	0.009	0.009	0.000	0.000	0.000	0.000
201	A	372	SER	0	0.028	0.029	35.531	0.003	0.003	0.000	0.000	0.000	0.000
202	A	373	PRO	0	-0.009	-0.010	37.445	0.004	0.004	0.000	0.000	0.000	0.000
203	A	374	LEU	0	0.041	0.021	36.880	0.005	0.005	0.000	0.000	0.000	0.000
204	A	375	ILE	0	-0.017	0.001	37.568	0.001	0.001	0.000	0.000	0.000	0.000
205	A	376	HIS	1	0.847	0.920	41.289	0.080	0.080	0.000	0.000	0.000	0.000
206	A	377	PRO	0	0.000	0.022	44.499	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	378	VAL	0	0.040	0.010	46.337	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	379	GLY	0	-0.033	-0.020	48.678	0.004	0.004	0.000	0.000	0.000	0.000
209	A	380	TRP	0	-0.048	-0.018	47.918	0.002	0.002	0.000	0.000	0.000	0.000
210	A	381	SER	0	0.000	-0.024	49.226	0.000	0.000	0.000	0.000	0.000	0.000
211	A	382	ARG	1	0.925	0.944	51.459	0.052	0.052	0.000	0.000	0.000	0.000
212	A	383	ARG	1	0.838	0.927	50.963	0.043	0.043	0.000	0.000	0.000	0.000
213	A	384	VAL	0	-0.035	-0.020	51.532	0.001	0.001	0.000	0.000	0.000	0.000
214	A	385	GLY	0	0.054	0.029	54.813	0.000	0.000	0.000	0.000	0.000	0.000
215	A	386	HIS	0	-0.015	-0.021	47.991	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	387	GLY	0	0.031	0.027	52.132	0.002	0.002	0.000	0.000	0.000	0.000
217	A	388	ILE	0	-0.043	-0.020	49.365	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	389	LYS	1	0.819	0.896	46.371	0.092	0.092	0.000	0.000	0.000	0.000
219	A	390	MET	0	0.016	0.026	49.905	0.004	0.004	0.000	0.000	0.000	0.000
220	A	408	CYS	0	0.024	0.025	43.495	0.002	0.002	0.000	0.000	0.000	0.000
221	A	409	ASP	-1	-0.826	-0.905	44.399	-0.052	-0.052	0.000	0.000	0.000	0.000
222	A	410	ALA	0	0.000	0.000	42.327	0.004	0.004	0.000	0.000	0.000	0.000
223	A	411	VAL	0	0.035	0.011	44.251	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	412	PRO	0	0.046	-0.002	45.539	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	413	TYR	0	-0.013	-0.012	44.221	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	414	LEU	0	-0.004	0.006	40.522	0.002	0.002	0.000	0.000	0.000	0.000
227	A	415	PHE	0	0.042	0.036	40.969	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	416	LYS	1	0.897	0.975	38.652	0.053	0.053	0.000	0.000	0.000	0.000
229	A	417	LYS	1	0.798	0.899	41.821	0.034	0.034	0.000	0.000	0.000	0.000
230	A	418	VAL	0	0.018	0.013	44.546	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	419	ARG	1	0.900	0.959	41.460	0.060	0.060	0.000	0.000	0.000	0.000
232	A	420	ALA	0	0.021	0.013	47.955	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	421	VAL	0	-0.009	-0.014	51.185	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	422	TYR	0	-0.019	-0.010	53.474	0.002	0.002	0.000	0.000	0.000	0.000
235	A	423	THR	0	-0.026	-0.023	56.264	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	424	GLU	-1	-0.868	-0.915	58.924	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	425	GLY	0	-0.002	-0.009	62.567	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	426	GLY	0	-0.026	-0.013	63.122	0.000	0.000	0.000	0.000	0.000	0.000
239	A	427	TRP	0	0.030	0.021	54.294	0.000	0.000	0.000	0.000	0.000	0.000
240	A	428	PHE	0	0.067	0.016	52.812	0.000	0.000	0.000	0.000	0.000	0.000
241	A	429	GLU	-1	-0.836	-0.921	58.408	-0.040	-0.040	0.000	0.000	0.000	0.000
242	A	430	GLU	-1	-0.828	-0.916	59.108	-0.052	-0.052	0.000	0.000	0.000	0.000
243	A	431	GLY	0	-0.020	-0.009	59.069	0.002	0.002	0.000	0.000	0.000	0.000
244	A	432	MET	0	-0.107	0.000	57.642	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	433	LYS	1	0.870	0.948	56.011	0.065	0.065	0.000	0.000	0.000	0.000
246	A	434	LEU	0	-0.035	-0.026	50.738	0.003	0.003	0.000	0.000	0.000	0.000
247	A	435	GLU	-1	-0.658	-0.808	48.234	-0.081	-0.081	0.000	0.000	0.000	0.000
248	A	436	ALA	0	-0.013	-0.014	46.409	0.003	0.003	0.000	0.000	0.000	0.000
249	A	437	ILE	0	-0.008	0.006	39.482	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	438	ASP	-1	-0.788	-0.884	41.791	-0.122	-0.122	0.000	0.000	0.000	0.000
251	A	439	PRO	0	-0.047	-0.031	40.395	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	440	LEU	0	-0.035	-0.024	39.450	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	441	ASN	0	-0.058	-0.028	38.291	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	442	LEU	0	0.049	0.026	35.390	0.004	0.004	0.000	0.000	0.000	0.000
255	A	443	GLY	0	0.074	0.049	36.877	0.002	0.002	0.000	0.000	0.000	0.000
256	A	444	ASN	0	-0.033	-0.017	37.383	0.002	0.002	0.000	0.000	0.000	0.000
257	A	445	ILE	0	-0.024	-0.024	41.238	0.003	0.003	0.000	0.000	0.000	0.000
258	A	446	CYS	0	-0.022	0.006	43.892	0.000	0.000	0.000	0.000	0.000	0.000
259	A	447	VAL	0	0.010	0.013	47.070	0.005	0.005	0.000	0.000	0.000	0.000
260	A	448	ALA	0	-0.038	-0.009	49.750	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	449	THR	0	-0.014	-0.029	51.866	0.005	0.005	0.000	0.000	0.000	0.000
262	A	450	VAL	0	0.002	0.000	53.600	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	451	CYS	0	-0.015	-0.005	50.038	0.000	0.000	0.000	0.000	0.000	0.000
264	A	452	LYS	1	0.872	0.942	55.491	0.056	0.056	0.000	0.000	0.000	0.000
265	A	453	VAL	0	0.005	0.012	55.422	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	454	LEU	0	-0.072	-0.036	52.086	0.000	0.000	0.000	0.000	0.000	0.000
267	A	455	LEU	0	0.025	0.016	55.960	0.002	0.002	0.000	0.000	0.000	0.000
268	A	456	ASP	-1	-0.835	-0.918	52.715	-0.043	-0.043	0.000	0.000	0.000	0.000
269	A	457	GLY	0	0.029	0.024	52.691	0.000	0.000	0.000	0.000	0.000	0.000
270	A	458	TYR	0	-0.028	-0.024	46.872	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	459	LEU	0	0.017	0.014	51.043	0.003	0.003	0.000	0.000	0.000	0.000
272	A	460	MET	0	-0.030	-0.002	49.598	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	461	ILE	0	-0.010	-0.007	49.521	0.003	0.003	0.000	0.000	0.000	0.000
274	A	463	VAL	0	0.086	0.046	46.636	0.003	0.003	0.000	0.000	0.000	0.000
275	A	464	ASP	-1	-0.779	-0.852	50.098	-0.082	-0.082	0.000	0.000	0.000	0.000
276	A	473	ASP	-1	-0.889	-0.949	48.267	-0.092	-0.092	0.000	0.000	0.000	0.000
277	A	474	TRP	0	-0.066	-0.053	48.015	0.000	0.000	0.000	0.000	0.000	0.000
278	A	475	PHE	0	0.049	0.018	41.988	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	476	CYS	0	-0.054	-0.020	46.585	0.006	0.006	0.000	0.000	0.000	0.000
280	A	477	TYR	0	0.032	0.004	42.674	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	478	HIS	0	0.006	0.007	46.755	0.002	0.002	0.000	0.000	0.000	0.000
282	A	479	ALA	0	0.052	0.019	48.324	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	480	SER	0	-0.069	-0.043	47.370	0.000	0.000	0.000	0.000	0.000	0.000
284	A	481	SER	0	-0.036	-0.009	44.555	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	482	HIS	0	-0.052	-0.051	41.421	0.005	0.005	0.000	0.000	0.000	0.000
286	A	483	ALA	0	0.022	0.011	41.520	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	484	ILE	0	-0.021	0.000	43.339	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	485	PHE	0	0.017	-0.006	42.888	0.003	0.003	0.000	0.000	0.000	0.000
289	A	486	PRO	0	0.016	0.010	49.114	0.000	0.000	0.000	0.000	0.000	0.000
290	A	487	ALA	0	0.032	0.024	51.647	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	488	THR	0	-0.081	-0.042	52.508	0.004	0.004	0.000	0.000	0.000	0.000
292	A	489	PHE	0	-0.014	-0.007	43.930	0.001	0.001	0.000	0.000	0.000	0.000
293	A	490	CYS	0	-0.033	-0.035	46.133	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	491	GLN	0	-0.001	-0.002	47.380	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	492	LYS	1	0.813	0.913	48.792	0.060	0.060	0.000	0.000	0.000	0.000
296	A	493	ASN	0	-0.011	0.000	44.719	0.006	0.006	0.000	0.000	0.000	0.000
297	A	494	ASP	-1	-0.877	-0.926	44.251	-0.086	-0.086	0.000	0.000	0.000	0.000
298	A	495	ILE	0	-0.058	-0.027	42.003	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	496	GLU	-1	-0.914	-0.956	42.407	-0.124	-0.124	0.000	0.000	0.000	0.000
300	A	497	LEU	0	-0.051	-0.021	44.424	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	498	THR	0	0.011	0.002	44.455	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	499	PRO	0	0.011	0.006	46.793	0.004	0.004	0.000	0.000	0.000	0.000
303	A	500	PRO	0	0.006	-0.004	49.915	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	501	LYS	1	0.926	0.963	49.811	0.094	0.094	0.000	0.000	0.000	0.000
305	A	502	GLY	0	0.019	0.028	51.915	0.001	0.001	0.000	0.000	0.000	0.000
306	A	503	TYR	0	-0.039	-0.035	52.919	0.001	0.001	0.000	0.000	0.000	0.000
307	A	504	GLU	-1	-0.821	-0.895	54.724	-0.069	-0.069	0.000	0.000	0.000	0.000
308	A	505	ALA	0	-0.004	-0.013	56.114	0.000	0.000	0.000	0.000	0.000	0.000
309	A	506	GLN	0	0.043	0.032	49.063	0.001	0.001	0.000	0.000	0.000	0.000
310	A	507	THR	0	-0.045	-0.019	52.477	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	508	PHE	0	-0.004	-0.006	52.686	0.004	0.004	0.000	0.000	0.000	0.000
312	A	509	ASN	0	0.014	0.001	54.719	0.002	0.002	0.000	0.000	0.000	0.000
313	A	510	TRP	0	0.027	-0.018	52.302	0.002	0.002	0.000	0.000	0.000	0.000
314	A	511	GLU	-1	-0.889	-0.933	57.262	-0.049	-0.049	0.000	0.000	0.000	0.000
315	A	512	ASN	0	-0.012	-0.017	60.286	0.003	0.003	0.000	0.000	0.000	0.000
316	A	513	TYR	0	-0.064	-0.049	55.768	0.001	0.001	0.000	0.000	0.000	0.000
317	A	514	LEU	0	0.007	0.000	59.088	0.000	0.000	0.000	0.000	0.000	0.000
318	A	515	GLU	-1	-0.771	-0.860	61.558	-0.046	-0.046	0.000	0.000	0.000	0.000
319	A	516	LYS	1	0.779	0.871	59.325	0.070	0.070	0.000	0.000	0.000	0.000
320	A	517	THR	0	-0.080	-0.055	59.844	0.000	0.000	0.000	0.000	0.000	0.000
321	A	518	LYS	1	0.779	0.885	63.145	0.048	0.048	0.000	0.000	0.000	0.000
322	A	519	SER	0	-0.026	-0.003	61.160	0.000	0.000	0.000	0.000	0.000	0.000
323	A	520	LYS	1	0.831	0.899	61.882	0.044	0.044	0.000	0.000	0.000	0.000
324	A	521	ALA	0	0.057	0.025	57.596	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	522	ALA	0	0.013	-0.008	55.351	0.003	0.003	0.000	0.000	0.000	0.000
326	A	523	PRO	0	-0.011	-0.011	56.791	0.000	0.000	0.000	0.000	0.000	0.000
327	A	524	SER	0	0.066	0.009	54.842	0.000	0.000	0.000	0.000	0.000	0.000
328	A	525	ARG	1	0.819	0.911	54.587	0.035	0.035	0.000	0.000	0.000	0.000
329	A	526	LEU	0	-0.035	0.004	55.319	0.002	0.002	0.000	0.000	0.000	0.000
330	A	527	PHE	0	0.008	0.009	49.943	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	528	ASN	0	-0.019	-0.022	46.322	0.000	0.000	0.000	0.000	0.000	0.000
332	A	529	MET	0	-0.071	-0.024	44.864	0.003	0.003	0.000	0.000	0.000	0.000
333	A	530	ASP	-1	-0.730	-0.842	45.339	-0.067	-0.067	0.000	0.000	0.000	0.000
334	A	531	CYS	0	-0.068	-0.061	43.862	0.006	0.006	0.000	0.000	0.000	0.000
335	A	532	PRO	0	0.061	0.035	40.484	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	533	ASN	0	-0.044	-0.020	39.504	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	534	HIS	0	0.001	-0.014	36.410	0.005	0.005	0.000	0.000	0.000	0.000
338	A	535	GLY	0	0.039	0.027	34.423	0.003	0.003	0.000	0.000	0.000	0.000
339	A	536	PHE	0	0.024	0.004	29.765	0.000	0.000	0.000	0.000	0.000	0.000
340	A	537	LYS	1	0.923	0.939	31.811	0.041	0.041	0.000	0.000	0.000	0.000
341	A	538	VAL	0	0.072	0.040	31.225	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	539	GLY	0	0.001	-0.001	28.718	0.011	0.011	0.000	0.000	0.000	0.000
343	A	540	MET	0	-0.115	-0.025	26.932	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	541	LYS	1	0.804	0.900	21.584	0.282	0.282	0.000	0.000	0.000	0.000
345	A	542	LEU	0	-0.019	-0.024	23.622	0.039	0.039	0.000	0.000	0.000	0.000
346	A	543	GLU	-1	-0.685	-0.814	19.277	-0.314	-0.314	0.000	0.000	0.000	0.000
347	A	544	ALA	0	0.005	-0.010	23.281	0.036	0.036	0.000	0.000	0.000	0.000
348	A	545	VAL	0	0.013	0.014	25.452	-0.028	-0.028	0.000	0.000	0.000	0.000
349	A	546	ASP	-1	-0.808	-0.889	27.018	-0.261	-0.261	0.000	0.000	0.000	0.000
350	A	547	LEU	0	-0.075	-0.062	28.691	0.005	0.005	0.000	0.000	0.000	0.000
351	A	548	MET	0	0.013	0.022	31.647	0.011	0.011	0.000	0.000	0.000	0.000
352	A	549	GLU	-1	-0.827	-0.879	28.018	-0.302	-0.302	0.000	0.000	0.000	0.000
353	A	550	PRO	0	0.005	0.001	28.244	-0.019	-0.019	0.000	0.000	0.000	0.000
354	A	551	ARG	1	0.837	0.892	25.236	0.324	0.324	0.000	0.000	0.000	0.000
355	A	552	LEU	0	-0.032	0.011	23.028	-0.020	-0.020	0.000	0.000	0.000	0.000
356	A	553	ILE	0	0.002	-0.004	22.073	0.032	0.032	0.000	0.000	0.000	0.000
357	A	554	CYS	0	0.003	0.013	20.965	-0.057	-0.057	0.000	0.000	0.000	0.000
358	A	555	VAL	0	0.009	0.007	17.495	0.054	0.054	0.000	0.000	0.000	0.000
359	A	556	ALA	0	0.011	0.015	20.848	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	557	THR	0	-0.029	-0.043	24.226	0.022	0.022	0.000	0.000	0.000	0.000
361	A	558	VAL	0	-0.023	-0.004	26.647	0.003	0.003	0.000	0.000	0.000	0.000
362	A	559	LYS	1	0.818	0.897	30.196	0.220	0.220	0.000	0.000	0.000	0.000
363	A	560	ARG	1	0.836	0.900	32.298	0.116	0.116	0.000	0.000	0.000	0.000
364	A	561	VAL	0	-0.028	-0.012	34.982	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	562	VAL	0	-0.007	-0.001	37.325	0.003	0.003	0.000	0.000	0.000	0.000
366	A	563	HIS	0	-0.017	-0.011	40.988	0.004	0.004	0.000	0.000	0.000	0.000
367	A	564	ARG	1	0.805	0.862	39.927	0.058	0.058	0.000	0.000	0.000	0.000
368	A	565	LEU	0	-0.024	0.009	38.862	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	566	LEU	0	-0.034	-0.017	32.643	0.003	0.003	0.000	0.000	0.000	0.000
370	A	567	SER	0	0.024	0.025	34.648	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	568	ILE	0	-0.032	-0.031	28.573	0.002	0.002	0.000	0.000	0.000	0.000
372	A	569	HIS	0	0.012	0.002	27.724	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	570	PHE	0	0.038	0.020	24.761	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	571	ASP	-1	-0.748	-0.855	21.444	-0.348	-0.348	0.000	0.000	0.000	0.000
375	A	572	GLY	0	-0.015	-0.015	22.075	-0.048	-0.048	0.000	0.000	0.000	0.000
376	A	573	TRP	0	-0.027	0.006	22.276	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	574	ASP	-1	-0.822	-0.918	26.261	-0.239	-0.239	0.000	0.000	0.000	0.000
378	A	575	SER	0	-0.041	-0.043	29.940	0.004	0.004	0.000	0.000	0.000	0.000
379	A	576	GLU	-1	-0.901	-0.916	32.541	-0.228	-0.228	0.000	0.000	0.000	0.000
380	A	577	TYR	0	-0.065	-0.052	29.595	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	578	ASP	-1	-0.815	-0.889	30.987	-0.216	-0.216	0.000	0.000	0.000	0.000
382	A	579	GLN	0	-0.015	-0.015	30.428	0.012	0.012	0.000	0.000	0.000	0.000
383	A	580	TRP	0	-0.027	-0.017	34.039	0.006	0.006	0.000	0.000	0.000	0.000
384	A	581	VAL	0	-0.008	-0.009	32.886	0.002	0.002	0.000	0.000	0.000	0.000
385	A	582	ASP	-1	-0.710	-0.847	36.299	-0.067	-0.067	0.000	0.000	0.000	0.000
386	A	583	CYS	0	-0.029	-0.004	34.880	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	584	GLU	-1	-0.837	-0.909	34.495	-0.045	-0.045	0.000	0.000	0.000	0.000
388	A	585	SER	0	-0.017	0.003	33.825	0.003	0.003	0.000	0.000	0.000	0.000
389	A	586	PRO	0	0.016	0.003	32.911	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	587	ASP	-1	-0.778	-0.880	30.383	-0.146	-0.146	0.000	0.000	0.000	0.000
391	A	588	ILE	0	0.008	0.013	28.129	-0.021	-0.021	0.000	0.000	0.000	0.000
392	A	589	TYR	0	-0.013	-0.024	24.828	0.020	0.020	0.000	0.000	0.000	0.000
393	A	590	PRO	0	-0.001	0.012	24.300	-0.012	-0.012	0.000	0.000	0.000	0.000
394	A	591	VAL	0	0.010	-0.002	18.879	-0.016	-0.016	0.000	0.000	0.000	0.000
395	A	592	GLY	0	0.031	0.004	17.855	0.047	0.047	0.000	0.000	0.000	0.000
396	A	593	TRP	0	0.004	-0.003	18.870	0.024	0.024	0.000	0.000	0.000	0.000
397	A	594	CYS	0	-0.046	-0.006	18.316	0.015	0.015	0.000	0.000	0.000	0.000
398	A	595	GLU	-1	-0.839	-0.895	13.394	-0.129	-0.129	0.000	0.000	0.000	0.000
399	A	596	LEU	0	-0.073	-0.034	16.919	0.042	0.042	0.000	0.000	0.000	0.000
400	A	597	THR	0	-0.028	-0.041	20.017	0.020	0.020	0.000	0.000	0.000	0.000
401	A	598	GLY	0	-0.026	0.002	18.212	0.016	0.016	0.000	0.000	0.000	0.000
402	A	599	TYR	0	-0.039	-0.039	19.274	-0.018	-0.018	0.000	0.000	0.000	0.000
403	A	600	GLN	0	0.002	-0.008	17.235	-0.057	-0.057	0.000	0.000	0.000	0.000
404	A	601	LEU	0	-0.017	-0.005	15.833	0.018	0.018	0.000	0.000	0.000	0.000
405	A	602	GLN	0	-0.033	-0.029	16.505	-0.127	-0.127	0.000	0.000	0.000	0.000
406	A	603	PRO	0	-0.007	-0.012	14.588	0.038	0.038	0.000	0.000	0.000	0.000
407	A	604	PRO	0	-0.019	0.006	16.315	0.034	0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:172:GLN)