FMO DATABASE

FMODB ID: 66Q9Z

Calculation Name: 5HIU-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 5HIU

Chain ID: A

ChEMBL ID:
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UniProt ID: G0SFF5

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	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	416
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6798415.817496
FMO2-HF: Nuclear repulsion	6634021.258627
FMO2-HF: Total energy	-164394.55887
FMO2-MP2: Total energy	-164876.327553

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:88:SER)

Summations of interaction energy for fragment #1(A:88:SER)

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.
-11.977	-12.581	17.4	-6.516	-10.281	-0.011

Interaction energy analysis for fragmet #1(A:88:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.005

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	90	GLU	-1	-0.874	-0.930	2.782	-2.789	-0.585	0.158	-0.947	-1.416	-0.001
4	A	91	GLN	0	0.006	-0.025	2.013	-7.169	-12.627	16.936	-4.493	-6.985	0.005
5	A	92	ALA	0	-0.018	-0.002	3.414	0.703	0.838	0.009	0.159	-0.303	0.000
6	A	93	ASP	-1	-0.875	-0.933	5.763	-0.561	-0.561	0.000	0.000	0.000	0.000
7	A	94	LEU	0	-0.091	-0.049	6.146	0.215	0.215	0.000	0.000	0.000	0.000
8	A	95	VAL	0	0.058	0.024	7.101	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	96	ALA	0	0.027	0.021	9.332	-0.044	-0.044	0.000	0.000	0.000	0.000
10	A	97	LYS	1	0.936	0.968	11.233	0.302	0.302	0.000	0.000	0.000	0.000
11	A	98	LEU	0	-0.009	0.001	11.536	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	99	LYS	1	0.865	0.959	12.411	-0.438	-0.438	0.000	0.000	0.000	0.000
13	A	100	ASN	0	-0.009	-0.019	15.138	0.011	0.011	0.000	0.000	0.000	0.000
14	A	101	GLY	0	-0.008	0.015	16.192	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	102	HIS	0	0.042	0.000	17.590	0.027	0.027	0.000	0.000	0.000	0.000
16	A	103	LEU	0	0.036	0.026	19.603	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	104	SER	0	0.019	-0.011	19.825	0.002	0.002	0.000	0.000	0.000	0.000
18	A	105	GLU	-1	-0.918	-0.951	16.632	-0.111	-0.111	0.000	0.000	0.000	0.000
19	A	106	ARG	1	0.777	0.832	15.483	-0.118	-0.118	0.000	0.000	0.000	0.000
20	A	107	VAL	0	0.023	0.020	15.419	0.007	0.007	0.000	0.000	0.000	0.000
21	A	108	LEU	0	0.000	0.005	14.488	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	109	ALA	0	-0.017	-0.008	11.469	-0.056	-0.056	0.000	0.000	0.000	0.000
23	A	110	ALA	0	0.040	0.018	11.184	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	111	ASN	0	-0.052	-0.047	12.755	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	112	LYS	1	0.939	0.982	9.477	0.371	0.371	0.000	0.000	0.000	0.000
26	A	113	LEU	0	0.047	0.017	6.412	-0.137	-0.137	0.000	0.000	0.000	0.000
27	A	114	ARG	1	0.896	0.977	8.791	0.086	0.086	0.000	0.000	0.000	0.000
28	A	115	PHE	0	-0.024	-0.021	9.843	0.053	0.053	0.000	0.000	0.000	0.000
29	A	116	ALA	0	0.009	0.004	4.776	-0.044	-0.017	-0.001	-0.001	-0.025	0.000
30	A	117	VAL	0	0.022	-0.011	5.817	-0.152	-0.152	0.000	0.000	0.000	0.000
31	A	118	VAL	0	-0.049	-0.009	7.771	0.062	0.062	0.000	0.000	0.000	0.000
32	A	119	ASP	-1	-0.908	-0.952	6.303	-0.657	-0.657	0.000	0.000	0.000	0.000
33	A	120	PHE	0	-0.110	-0.050	3.099	-2.524	-0.760	0.283	-0.984	-1.063	-0.013
34	A	121	PRO	0	0.052	0.027	6.100	0.480	0.480	0.000	0.000	0.000	0.000
35	A	122	LEU	0	-0.033	-0.028	8.726	0.106	0.106	0.000	0.000	0.000	0.000
36	A	123	ASN	0	-0.065	-0.026	3.326	0.808	1.532	0.015	-0.250	-0.489	-0.002
37	A	124	PRO	0	0.040	0.035	5.409	-0.307	-0.307	0.000	0.000	0.000	0.000
38	A	125	VAL	0	0.068	0.018	8.077	0.310	0.310	0.000	0.000	0.000	0.000
39	A	126	HIS	0	0.008	0.026	10.494	-0.121	-0.121	0.000	0.000	0.000	0.000
40	A	127	ALA	0	0.014	-0.010	9.850	-0.109	-0.109	0.000	0.000	0.000	0.000
41	A	128	ILE	0	0.035	0.012	6.953	-0.139	-0.139	0.000	0.000	0.000	0.000
42	A	129	TRP	0	-0.017	0.006	11.347	-0.147	-0.147	0.000	0.000	0.000	0.000
43	A	130	HIS	0	-0.034	-0.045	14.861	-0.078	-0.078	0.000	0.000	0.000	0.000
44	A	131	ALA	0	-0.064	-0.034	13.116	-0.053	-0.053	0.000	0.000	0.000	0.000
45	A	132	ALA	0	0.057	0.030	14.719	-0.056	-0.056	0.000	0.000	0.000	0.000
46	A	133	LYS	1	0.931	0.984	16.435	-0.244	-0.244	0.000	0.000	0.000	0.000
47	A	134	ASP	-1	-0.802	-0.852	19.517	0.093	0.093	0.000	0.000	0.000	0.000
48	A	135	MET	0	-0.030	-0.007	17.743	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	136	ILE	0	0.005	0.005	20.415	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	137	HIS	0	-0.048	-0.008	23.197	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	138	PRO	0	-0.015	-0.033	26.279	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	139	GLU	-1	-0.916	-0.955	27.941	0.033	0.033	0.000	0.000	0.000	0.000
53	A	140	ASN	0	-0.050	-0.005	24.420	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	141	PRO	0	0.019	0.020	25.446	0.000	0.000	0.000	0.000	0.000	0.000
55	A	142	ASP	-1	-0.769	-0.895	25.544	0.000	0.000	0.000	0.000	0.000	0.000
56	A	143	ASN	0	-0.014	-0.011	23.235	0.012	0.012	0.000	0.000	0.000	0.000
57	A	144	ALA	0	0.008	-0.004	21.054	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	145	ARG	1	0.766	0.885	20.888	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	146	GLN	0	-0.017	-0.022	21.652	0.014	0.014	0.000	0.000	0.000	0.000
60	A	147	ALA	0	0.023	0.011	17.526	0.005	0.005	0.000	0.000	0.000	0.000
61	A	148	SER	0	0.019	0.012	16.978	0.013	0.013	0.000	0.000	0.000	0.000
62	A	149	TRP	0	0.007	-0.025	17.659	0.033	0.033	0.000	0.000	0.000	0.000
63	A	150	GLU	-1	-0.928	-0.973	17.682	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	151	LEU	0	-0.013	-0.001	11.204	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	152	LEU	0	-0.013	-0.007	14.389	0.054	0.054	0.000	0.000	0.000	0.000
66	A	153	ILE	0	-0.032	-0.018	16.831	0.025	0.025	0.000	0.000	0.000	0.000
67	A	154	GLU	-1	-0.833	-0.907	12.717	0.029	0.029	0.000	0.000	0.000	0.000
68	A	155	CYS	0	-0.064	-0.028	12.814	0.075	0.075	0.000	0.000	0.000	0.000
69	A	156	VAL	0	-0.047	-0.031	14.001	0.035	0.035	0.000	0.000	0.000	0.000
70	A	157	LYS	1	0.817	0.904	15.126	-0.063	-0.063	0.000	0.000	0.000	0.000
71	A	158	TYR	0	-0.063	-0.014	10.089	0.032	0.032	0.000	0.000	0.000	0.000
72	A	159	PRO	0	0.016	0.015	13.451	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	160	ASN	0	-0.055	-0.033	12.941	0.002	0.002	0.000	0.000	0.000	0.000
74	A	161	SER	0	0.039	0.025	15.499	0.052	0.052	0.000	0.000	0.000	0.000
75	A	162	THR	0	-0.018	-0.011	16.817	-0.055	-0.055	0.000	0.000	0.000	0.000
76	A	163	GLU	-1	-0.887	-0.968	19.487	0.142	0.142	0.000	0.000	0.000	0.000
77	A	164	LEU	0	0.023	0.002	21.538	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	165	GLU	-1	-0.849	-0.925	15.604	0.422	0.422	0.000	0.000	0.000	0.000
79	A	166	ARG	1	0.857	0.909	19.653	-0.183	-0.183	0.000	0.000	0.000	0.000
80	A	167	SER	0	-0.034	-0.057	21.443	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	168	GLU	-1	-0.939	-0.952	20.289	0.223	0.223	0.000	0.000	0.000	0.000
82	A	169	TYR	0	0.036	0.019	15.173	0.000	0.000	0.000	0.000	0.000	0.000
83	A	170	PHE	0	0.070	0.033	21.376	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	171	HIS	1	0.838	0.939	24.927	-0.136	-0.136	0.000	0.000	0.000	0.000
85	A	172	THR	0	-0.031	-0.003	20.981	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	173	LEU	0	-0.032	-0.012	22.910	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	174	THR	0	-0.057	-0.064	24.579	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	175	GLY	0	-0.013	0.009	27.999	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	176	PRO	0	-0.034	-0.037	29.736	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	177	ALA	0	0.078	0.044	28.052	0.004	0.004	0.000	0.000	0.000	0.000
91	A	178	HIS	0	0.021	0.020	29.007	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	179	SER	0	0.022	0.010	30.727	0.001	0.001	0.000	0.000	0.000	0.000
93	A	180	LYS	1	0.858	0.923	30.734	0.000	0.000	0.000	0.000	0.000	0.000
94	A	181	ASP	-1	-0.744	-0.854	26.691	0.027	0.027	0.000	0.000	0.000	0.000
95	A	182	PHE	0	-0.027	-0.009	27.753	0.005	0.005	0.000	0.000	0.000	0.000
96	A	183	CYS	0	0.008	0.003	26.603	0.003	0.003	0.000	0.000	0.000	0.000
97	A	184	TYR	0	0.017	-0.003	22.197	0.003	0.003	0.000	0.000	0.000	0.000
98	A	185	GLN	0	-0.017	-0.011	24.304	0.004	0.004	0.000	0.000	0.000	0.000
99	A	186	LEU	0	0.002	-0.004	26.131	0.009	0.009	0.000	0.000	0.000	0.000
100	A	187	VAL	0	0.043	0.030	22.164	0.006	0.006	0.000	0.000	0.000	0.000
101	A	188	ALA	0	0.011	0.015	21.787	0.010	0.010	0.000	0.000	0.000	0.000
102	A	189	LEU	0	0.007	0.000	22.806	0.013	0.013	0.000	0.000	0.000	0.000
103	A	190	GLU	-1	-0.829	-0.892	25.048	0.054	0.054	0.000	0.000	0.000	0.000
104	A	191	GLN	0	-0.042	-0.027	20.055	0.008	0.008	0.000	0.000	0.000	0.000
105	A	192	LEU	0	-0.021	0.014	20.742	0.013	0.013	0.000	0.000	0.000	0.000
106	A	193	THR	0	-0.062	-0.057	22.205	0.006	0.006	0.000	0.000	0.000	0.000
107	A	194	ASN	0	-0.036	-0.003	23.190	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	195	HIS	0	-0.001	-0.015	24.355	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	196	GLY	0	0.042	0.010	27.513	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	197	ARG	1	0.901	0.952	27.001	-0.074	-0.074	0.000	0.000	0.000	0.000
111	A	198	ASN	0	0.014	0.000	23.210	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	199	ILE	0	0.023	0.018	26.313	0.004	0.004	0.000	0.000	0.000	0.000
113	A	200	ALA	0	0.043	0.022	25.256	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	201	GLY	0	0.041	0.038	25.194	0.014	0.014	0.000	0.000	0.000	0.000
115	A	202	PHE	0	0.016	0.028	24.414	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	203	TYR	0	-0.008	-0.001	29.063	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	204	TYR	0	0.026	-0.001	31.739	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	205	GLU	-1	-0.872	-0.936	30.655	0.097	0.097	0.000	0.000	0.000	0.000
119	A	206	MET	0	-0.012	0.016	29.403	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	207	PHE	0	0.054	0.014	32.694	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	208	PRO	0	0.016	-0.003	36.050	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	209	LEU	0	0.032	0.040	30.598	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	210	LEU	0	-0.001	-0.001	32.267	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	211	THR	0	-0.020	-0.015	35.397	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	212	LEU	0	-0.027	-0.001	36.024	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	213	TRP	0	0.072	0.003	28.449	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	214	LEU	0	0.031	0.029	36.065	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	215	ASN	0	-0.006	0.004	38.743	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	216	GLN	0	-0.064	-0.029	34.308	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	217	ALA	0	0.021	0.006	36.006	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	218	TYR	0	-0.041	-0.074	37.789	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	219	ARG	1	0.858	0.932	41.272	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	220	ALA	0	0.069	0.022	38.363	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	221	ALA	0	0.049	0.025	39.931	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	222	ARG	1	0.867	0.936	41.200	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	223	ASP	-1	-0.893	-0.953	43.121	0.012	0.012	0.000	0.000	0.000	0.000
137	A	224	ALA	0	0.024	0.023	40.874	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	225	ARG	1	0.786	0.856	41.614	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	226	LYS	1	0.904	0.964	45.581	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	227	LEU	0	-0.016	-0.019	44.362	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	228	ALA	0	-0.019	0.003	45.085	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	229	LEU	0	-0.042	-0.025	46.954	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	230	ALA	0	-0.069	-0.015	50.150	0.000	0.000	0.000	0.000	0.000	0.000
144	A	231	ARG	1	0.964	0.990	43.887	0.002	0.002	0.000	0.000	0.000	0.000
145	A	243	PRO	0	0.006	-0.020	40.062	0.000	0.000	0.000	0.000	0.000	0.000
146	A	244	ALA	0	0.008	0.029	38.110	0.001	0.001	0.000	0.000	0.000	0.000
147	A	245	SER	0	0.021	0.003	37.976	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	246	PRO	0	0.023	-0.008	33.375	0.001	0.001	0.000	0.000	0.000	0.000
149	A	247	GLU	-1	-0.862	-0.926	34.590	0.009	0.009	0.000	0.000	0.000	0.000
150	A	248	ASP	-1	-0.755	-0.874	36.919	0.011	0.011	0.000	0.000	0.000	0.000
151	A	249	LYS	1	0.863	0.937	33.284	0.006	0.006	0.000	0.000	0.000	0.000
152	A	250	ASN	0	0.044	0.015	31.820	0.002	0.002	0.000	0.000	0.000	0.000
153	A	251	LEU	0	-0.025	-0.002	33.630	0.004	0.004	0.000	0.000	0.000	0.000
154	A	252	SER	0	-0.032	-0.017	35.443	0.002	0.002	0.000	0.000	0.000	0.000
155	A	253	GLN	0	-0.043	-0.038	27.251	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	254	LEU	0	0.019	0.021	32.408	0.005	0.005	0.000	0.000	0.000	0.000
157	A	255	PHE	0	-0.005	-0.019	33.814	0.003	0.003	0.000	0.000	0.000	0.000
158	A	256	ALA	0	-0.049	-0.024	33.008	0.002	0.002	0.000	0.000	0.000	0.000
159	A	257	LEU	0	0.068	0.035	28.993	0.003	0.003	0.000	0.000	0.000	0.000
160	A	258	VAL	0	-0.009	-0.011	32.524	0.004	0.004	0.000	0.000	0.000	0.000
161	A	259	LYS	1	0.914	0.952	35.665	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	260	ASP	-1	-0.894	-0.945	31.842	0.049	0.049	0.000	0.000	0.000	0.000
163	A	261	VAL	0	-0.023	-0.005	31.398	0.004	0.004	0.000	0.000	0.000	0.000
164	A	262	ILE	0	-0.055	-0.018	33.755	0.002	0.002	0.000	0.000	0.000	0.000
165	A	263	LYS	1	0.894	0.962	35.055	-0.047	-0.047	0.000	0.000	0.000	0.000
166	A	264	PHE	0	-0.054	-0.042	31.822	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	265	ASN	0	-0.039	-0.019	30.589	0.005	0.005	0.000	0.000	0.000	0.000
168	A	266	PHE	0	0.085	0.052	34.777	0.000	0.000	0.000	0.000	0.000	0.000
169	A	267	LYS	1	0.939	0.981	35.592	-0.073	-0.073	0.000	0.000	0.000	0.000
170	A	268	PHE	0	-0.028	-0.013	33.067	0.000	0.000	0.000	0.000	0.000	0.000
171	A	269	ALA	0	-0.043	-0.003	37.021	0.001	0.001	0.000	0.000	0.000	0.000
172	A	270	THR	0	0.017	0.009	39.441	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	271	ASP	-1	-0.836	-0.942	42.218	0.041	0.041	0.000	0.000	0.000	0.000
174	A	272	ASP	-1	-0.971	-0.993	45.152	0.037	0.037	0.000	0.000	0.000	0.000
175	A	273	VAL	0	0.038	0.023	39.378	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	274	ILE	0	0.007	0.018	41.228	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	275	ALA	0	-0.039	-0.016	44.072	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	276	GLY	0	0.050	0.025	44.709	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	277	LEU	0	-0.025	-0.017	40.020	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	278	ILE	0	-0.006	-0.029	43.312	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	279	ASP	-1	-0.842	-0.916	46.423	0.027	0.027	0.000	0.000	0.000	0.000
182	A	280	MET	0	-0.061	-0.020	42.182	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	281	LEU	0	0.029	0.002	41.736	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	282	LEU	0	0.008	0.005	45.389	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	283	LYS	1	0.942	0.974	47.484	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	284	ILE	0	0.006	-0.001	42.725	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	285	CYS	0	-0.056	-0.028	46.988	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	286	MET	0	-0.049	-0.017	49.143	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	287	LEU	0	-0.051	-0.016	48.552	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	288	THR	0	0.032	0.047	45.613	0.000	0.000	0.000	0.000	0.000	0.000
191	A	289	SER	0	-0.016	0.001	47.990	0.000	0.000	0.000	0.000	0.000	0.000
192	A	290	VAL	0	0.020	0.018	43.528	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	291	GLU	-1	-0.713	-0.773	46.149	0.011	0.011	0.000	0.000	0.000	0.000
194	A	292	ASP	-1	-0.863	-0.945	41.704	0.012	0.012	0.000	0.000	0.000	0.000
195	A	293	ASP	-1	-0.757	-0.865	42.077	0.018	0.018	0.000	0.000	0.000	0.000
196	A	294	LEU	0	-0.002	0.013	43.580	0.002	0.002	0.000	0.000	0.000	0.000
197	A	295	ARG	1	0.898	0.963	42.873	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	296	ALA	0	-0.034	-0.019	40.191	0.002	0.002	0.000	0.000	0.000	0.000
199	A	297	CYS	0	0.002	-0.016	41.999	0.003	0.003	0.000	0.000	0.000	0.000
200	A	298	ILE	0	-0.022	-0.002	44.015	0.001	0.001	0.000	0.000	0.000	0.000
201	A	299	HIS	1	0.834	0.916	41.250	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	300	VAL	0	0.031	0.031	39.452	0.002	0.002	0.000	0.000	0.000	0.000
203	A	301	ILE	0	0.028	0.007	41.839	0.002	0.002	0.000	0.000	0.000	0.000
204	A	302	GLU	-1	-0.884	-0.945	43.944	0.027	0.027	0.000	0.000	0.000	0.000
205	A	303	SER	0	0.010	0.011	39.921	0.002	0.002	0.000	0.000	0.000	0.000
206	A	304	LEU	0	-0.013	0.002	41.978	0.002	0.002	0.000	0.000	0.000	0.000
207	A	305	VAL	0	-0.075	-0.042	43.730	0.001	0.001	0.000	0.000	0.000	0.000
208	A	306	THR	0	-0.072	-0.045	43.037	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	307	PHE	0	-0.034	-0.040	39.835	0.000	0.000	0.000	0.000	0.000	0.000
210	A	308	GLY	0	0.032	0.013	41.996	0.003	0.003	0.000	0.000	0.000	0.000
211	A	309	SER	0	-0.055	-0.029	43.762	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	310	ILE	0	0.005	0.015	46.687	0.001	0.001	0.000	0.000	0.000	0.000
213	A	311	PRO	0	0.062	0.028	48.066	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	312	THR	0	0.057	0.007	51.027	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	313	ASN	0	0.010	0.000	52.776	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	314	LYS	1	0.880	0.948	49.997	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	315	LEU	0	-0.013	0.016	53.164	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	316	LYS	1	1.005	1.002	54.796	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	317	TYR	0	0.029	0.020	53.724	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	318	CYS	0	0.051	0.032	50.745	0.000	0.000	0.000	0.000	0.000	0.000
221	A	319	ILE	0	0.007	0.011	52.748	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	320	GLN	0	-0.013	-0.011	55.887	0.000	0.000	0.000	0.000	0.000	0.000
223	A	321	VAL	0	0.008	0.000	50.997	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	322	LEU	0	0.006	-0.013	49.812	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	323	SER	0	-0.001	-0.015	53.542	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	324	SER	0	-0.023	-0.013	56.226	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	325	ILE	0	-0.010	0.006	50.301	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	326	HIS	0	-0.046	-0.006	54.411	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	327	CYS	0	-0.046	-0.014	55.974	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	328	LEU	0	-0.057	-0.048	57.185	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	329	VAL	0	0.024	0.020	51.780	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	330	PRO	0	0.031	0.026	54.051	0.001	0.001	0.000	0.000	0.000	0.000
233	A	331	SER	0	-0.141	-0.160	50.634	0.000	0.000	0.000	0.000	0.000	0.000
234	A	332	LEU	0	0.014	0.010	47.588	0.001	0.001	0.000	0.000	0.000	0.000
235	A	333	GLN	0	-0.063	-0.018	51.211	0.001	0.001	0.000	0.000	0.000	0.000
236	A	334	LYS	1	0.964	0.970	49.082	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	335	GLU	-1	-0.824	-0.933	46.463	0.016	0.016	0.000	0.000	0.000	0.000
238	A	336	ALA	0	0.055	0.031	49.446	0.001	0.001	0.000	0.000	0.000	0.000
239	A	337	TRP	0	0.004	-0.002	51.542	0.001	0.001	0.000	0.000	0.000	0.000
240	A	338	HIS	0	0.035	0.021	47.032	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	339	THR	0	0.025	0.024	48.095	0.001	0.001	0.000	0.000	0.000	0.000
242	A	340	ILE	0	0.013	0.002	49.969	0.001	0.001	0.000	0.000	0.000	0.000
243	A	341	SER	0	-0.078	-0.059	52.480	0.000	0.000	0.000	0.000	0.000	0.000
244	A	342	ILE	0	-0.002	0.000	47.441	0.000	0.000	0.000	0.000	0.000	0.000
245	A	343	ILE	0	0.014	0.013	50.865	0.000	0.000	0.000	0.000	0.000	0.000
246	A	344	CYS	0	-0.044	-0.028	53.063	0.000	0.000	0.000	0.000	0.000	0.000
247	A	345	ARG	1	0.857	0.943	51.306	-0.023	-0.023	0.000	0.000	0.000	0.000
248	A	346	SER	0	0.037	0.037	52.527	0.001	0.001	0.000	0.000	0.000	0.000
249	A	347	HIS	0	0.068	0.032	51.025	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	348	HIS	0	-0.001	-0.004	51.710	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	349	GLY	0	0.029	0.036	56.487	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	350	GLN	0	0.026	-0.007	58.769	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	351	SER	0	-0.009	-0.017	58.805	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	352	THR	0	0.020	-0.016	57.524	0.000	0.000	0.000	0.000	0.000	0.000
255	A	353	VAL	0	0.000	0.010	59.724	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	354	ARG	1	0.955	0.981	62.091	-0.020	-0.020	0.000	0.000	0.000	0.000
257	A	355	ILE	0	0.012	0.016	58.520	0.000	0.000	0.000	0.000	0.000	0.000
258	A	356	LEU	0	-0.014	-0.020	60.126	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	357	LEU	0	0.012	0.011	63.284	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	358	ASP	-1	-0.876	-0.906	64.843	0.016	0.016	0.000	0.000	0.000	0.000
261	A	359	PHE	0	-0.038	0.014	59.871	0.000	0.000	0.000	0.000	0.000	0.000
262	A	360	LEU	0	-0.021	-0.007	65.904	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	361	ARG	1	0.844	0.895	69.281	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	362	SER	0	-0.077	-0.089	67.441	0.000	0.000	0.000	0.000	0.000	0.000
265	A	363	TYR	0	-0.045	-0.006	69.505	0.000	0.000	0.000	0.000	0.000	0.000
266	A	364	SER	0	0.029	-0.004	70.725	0.000	0.000	0.000	0.000	0.000	0.000
267	A	365	PRO	0	-0.039	-0.009	72.615	0.000	0.000	0.000	0.000	0.000	0.000
268	A	366	ASN	0	0.004	0.009	70.480	0.000	0.000	0.000	0.000	0.000	0.000
269	A	367	PRO	0	0.045	0.018	73.325	0.000	0.000	0.000	0.000	0.000	0.000
270	A	368	ASP	-1	-0.838	-0.903	69.070	0.010	0.010	0.000	0.000	0.000	0.000
271	A	369	LYS	1	1.034	0.990	69.233	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	370	ASN	0	-0.040	-0.029	65.173	0.000	0.000	0.000	0.000	0.000	0.000
273	A	371	ARG	1	0.953	0.992	64.779	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	372	GLU	-1	-0.921	-0.949	66.984	0.009	0.009	0.000	0.000	0.000	0.000
275	A	373	LYS	1	0.948	0.958	65.117	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	374	ASP	-1	-0.865	-0.909	61.944	0.013	0.013	0.000	0.000	0.000	0.000
277	A	375	THR	0	-0.021	-0.020	63.263	0.000	0.000	0.000	0.000	0.000	0.000
278	A	376	VAL	0	0.018	0.013	65.760	0.000	0.000	0.000	0.000	0.000	0.000
279	A	377	ARG	1	0.814	0.905	58.220	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	378	ASP	-1	-0.880	-0.948	60.913	0.015	0.015	0.000	0.000	0.000	0.000
281	A	379	VAL	0	-0.024	-0.008	62.716	0.000	0.000	0.000	0.000	0.000	0.000
282	A	380	ARG	1	0.948	0.960	63.287	-0.010	-0.010	0.000	0.000	0.000	0.000
283	A	381	GLY	0	0.024	0.017	60.881	0.000	0.000	0.000	0.000	0.000	0.000
284	A	382	ALA	0	0.021	0.008	61.659	0.000	0.000	0.000	0.000	0.000	0.000
285	A	383	LEU	0	0.020	0.011	63.250	0.000	0.000	0.000	0.000	0.000	0.000
286	A	384	SER	0	0.018	0.022	60.208	0.000	0.000	0.000	0.000	0.000	0.000
287	A	385	VAL	0	-0.027	-0.025	58.270	0.000	0.000	0.000	0.000	0.000	0.000
288	A	386	LEU	0	0.004	0.004	60.912	0.000	0.000	0.000	0.000	0.000	0.000
289	A	387	GLN	0	0.028	0.030	64.173	0.000	0.000	0.000	0.000	0.000	0.000
290	A	388	LYS	1	0.868	0.942	58.147	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	389	LEU	0	-0.002	-0.021	60.029	0.000	0.000	0.000	0.000	0.000	0.000
292	A	390	LEU	0	0.055	0.020	62.221	0.000	0.000	0.000	0.000	0.000	0.000
293	A	391	ARG	1	0.935	0.993	63.058	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	392	LYS	1	0.749	0.885	58.569	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	393	THR	0	0.101	0.046	62.765	0.000	0.000	0.000	0.000	0.000	0.000
296	A	394	ALA	0	0.059	0.011	62.524	0.001	0.001	0.000	0.000	0.000	0.000
297	A	395	GLU	-1	-0.910	-0.937	62.033	0.017	0.017	0.000	0.000	0.000	0.000
298	A	396	LYS	1	0.830	0.926	59.300	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	397	GLY	0	0.048	0.027	57.868	0.001	0.001	0.000	0.000	0.000	0.000
300	A	398	TYR	0	-0.059	-0.040	56.227	0.001	0.001	0.000	0.000	0.000	0.000
301	A	399	PRO	0	-0.009	0.015	59.652	0.000	0.000	0.000	0.000	0.000	0.000
302	A	400	GLN	0	0.035	-0.002	62.668	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	401	VAL	0	0.009	-0.002	65.809	0.000	0.000	0.000	0.000	0.000	0.000
304	A	402	PRO	0	0.010	0.011	68.040	0.000	0.000	0.000	0.000	0.000	0.000
305	A	403	LEU	0	0.095	0.050	71.520	0.000	0.000	0.000	0.000	0.000	0.000
306	A	404	SER	0	0.062	0.032	74.055	0.000	0.000	0.000	0.000	0.000	0.000
307	A	405	LEU	0	0.025	0.001	71.016	0.000	0.000	0.000	0.000	0.000	0.000
308	A	406	LEU	0	0.001	0.016	69.115	0.000	0.000	0.000	0.000	0.000	0.000
309	A	407	VAL	0	0.050	0.012	71.975	0.000	0.000	0.000	0.000	0.000	0.000
310	A	408	GLY	0	0.024	0.012	75.399	0.000	0.000	0.000	0.000	0.000	0.000
311	A	409	GLY	0	-0.067	-0.055	71.718	0.000	0.000	0.000	0.000	0.000	0.000
312	A	410	LEU	0	0.000	-0.017	71.111	0.000	0.000	0.000	0.000	0.000	0.000
313	A	411	ALA	0	0.021	0.022	73.622	0.000	0.000	0.000	0.000	0.000	0.000
314	A	412	ASN	0	-0.064	-0.034	73.421	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	413	VAL	0	0.000	0.003	70.534	0.000	0.000	0.000	0.000	0.000	0.000
316	A	414	SER	0	-0.006	-0.016	73.580	0.000	0.000	0.000	0.000	0.000	0.000
317	A	415	LYS	1	0.962	1.009	76.093	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	416	SER	0	-0.023	-0.001	73.339	0.000	0.000	0.000	0.000	0.000	0.000
319	A	417	SER	0	-0.039	-0.023	72.096	0.000	0.000	0.000	0.000	0.000	0.000
320	A	418	SER	0	0.045	0.009	73.108	0.000	0.000	0.000	0.000	0.000	0.000
321	A	419	THR	0	0.119	0.059	72.875	0.001	0.001	0.000	0.000	0.000	0.000
322	A	420	ARG	1	0.960	1.019	65.623	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	421	VAL	0	0.006	0.012	68.881	0.000	0.000	0.000	0.000	0.000	0.000
324	A	422	ALA	0	0.051	0.040	70.721	0.000	0.000	0.000	0.000	0.000	0.000
325	A	423	THR	0	0.000	-0.060	70.851	0.000	0.000	0.000	0.000	0.000	0.000
326	A	424	GLU	-1	-0.894	-0.935	66.086	0.009	0.009	0.000	0.000	0.000	0.000
327	A	425	ILE	0	-0.006	-0.003	69.693	0.000	0.000	0.000	0.000	0.000	0.000
328	A	426	LEU	0	0.035	0.015	72.051	0.000	0.000	0.000	0.000	0.000	0.000
329	A	427	ARG	1	0.883	0.949	66.906	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	428	LEU	0	-0.034	-0.006	67.686	0.000	0.000	0.000	0.000	0.000	0.000
331	A	429	ILE	0	0.043	0.053	69.902	0.000	0.000	0.000	0.000	0.000	0.000
332	A	430	ASN	0	0.000	-0.029	72.622	0.000	0.000	0.000	0.000	0.000	0.000
333	A	431	SER	0	-0.184	-0.117	68.340	0.000	0.000	0.000	0.000	0.000	0.000
334	A	432	LEU	0	-0.025	-0.013	70.259	0.000	0.000	0.000	0.000	0.000	0.000
335	A	433	PHE	0	0.074	0.029	72.335	0.000	0.000	0.000	0.000	0.000	0.000
336	A	434	HIS	0	-0.010	0.012	73.136	0.000	0.000	0.000	0.000	0.000	0.000
337	A	435	GLY	0	0.068	0.041	69.424	0.000	0.000	0.000	0.000	0.000	0.000
338	A	436	ARG	1	0.759	0.851	67.565	-0.012	-0.012	0.000	0.000	0.000	0.000
339	A	437	GLU	-1	-0.876	-0.928	68.324	0.010	0.010	0.000	0.000	0.000	0.000
340	A	438	GLY	0	0.036	0.015	69.972	0.000	0.000	0.000	0.000	0.000	0.000
341	A	439	ASN	0	-0.053	0.009	72.246	0.000	0.000	0.000	0.000	0.000	0.000
342	A	440	ILE	0	0.080	0.048	72.712	0.000	0.000	0.000	0.000	0.000	0.000
343	A	441	ASN	0	-0.032	-0.023	68.608	0.001	0.001	0.000	0.000	0.000	0.000
344	A	442	PRO	0	0.040	-0.005	69.940	0.000	0.000	0.000	0.000	0.000	0.000
345	A	443	ILE	0	-0.057	-0.014	70.413	0.000	0.000	0.000	0.000	0.000	0.000
346	A	444	LEU	0	0.030	0.013	72.977	0.000	0.000	0.000	0.000	0.000	0.000
347	A	445	VAL	0	0.007	0.017	75.840	0.000	0.000	0.000	0.000	0.000	0.000
348	A	446	GLU	-1	-0.910	-0.951	78.190	0.011	0.011	0.000	0.000	0.000	0.000
349	A	447	GLU	-1	-0.987	-0.986	77.430	0.012	0.012	0.000	0.000	0.000	0.000
350	A	448	HIS	0	0.039	0.015	80.844	0.000	0.000	0.000	0.000	0.000	0.000
351	A	449	TRP	0	-0.031	-0.052	79.504	0.000	0.000	0.000	0.000	0.000	0.000
352	A	450	GLU	-1	-0.920	-0.939	82.298	0.008	0.008	0.000	0.000	0.000	0.000
353	A	451	PRO	0	0.004	0.000	80.443	0.000	0.000	0.000	0.000	0.000	0.000
354	A	452	ILE	0	0.003	-0.015	76.178	0.000	0.000	0.000	0.000	0.000	0.000
355	A	453	PHE	0	0.019	-0.006	79.432	0.000	0.000	0.000	0.000	0.000	0.000
356	A	454	ASP	-1	-0.959	-0.965	82.030	0.008	0.008	0.000	0.000	0.000	0.000
357	A	455	VAL	0	-0.023	-0.020	76.204	0.000	0.000	0.000	0.000	0.000	0.000
358	A	456	ALA	0	-0.022	-0.016	78.383	0.000	0.000	0.000	0.000	0.000	0.000
359	A	457	ALA	0	0.047	0.024	79.404	0.000	0.000	0.000	0.000	0.000	0.000
360	A	458	GLN	0	0.036	0.036	79.888	0.000	0.000	0.000	0.000	0.000	0.000
361	A	459	CYS	0	-0.061	0.031	76.763	0.000	0.000	0.000	0.000	0.000	0.000
362	A	460	ALA	0	0.042	0.006	78.689	0.000	0.000	0.000	0.000	0.000	0.000
363	A	461	THR	0	-0.115	-0.110	81.138	0.000	0.000	0.000	0.000	0.000	0.000
364	A	462	LYS	1	0.825	0.920	77.366	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	463	ALA	0	0.024	-0.002	78.653	0.000	0.000	0.000	0.000	0.000	0.000
366	A	477	PRO	0	0.060	-0.001	98.468	0.000	0.000	0.000	0.000	0.000	0.000
367	A	478	THR	0	-0.056	-0.032	96.699	0.000	0.000	0.000	0.000	0.000	0.000
368	A	479	VAL	0	0.033	0.018	95.107	0.000	0.000	0.000	0.000	0.000	0.000
369	A	480	ALA	0	-0.002	0.002	93.776	0.000	0.000	0.000	0.000	0.000	0.000
370	A	481	LYS	1	0.897	0.961	91.950	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	482	GLU	-1	-0.894	-0.938	87.242	0.002	0.002	0.000	0.000	0.000	0.000
372	A	483	GLU	-1	-0.915	-0.973	81.644	0.003	0.003	0.000	0.000	0.000	0.000
373	A	484	PRO	0	0.031	0.032	83.616	0.000	0.000	0.000	0.000	0.000	0.000
374	A	485	VAL	0	-0.096	-0.063	83.941	0.000	0.000	0.000	0.000	0.000	0.000
375	A	486	VAL	0	0.009	0.022	79.179	0.000	0.000	0.000	0.000	0.000	0.000
376	A	487	GLU	-1	-0.841	-0.923	77.754	0.005	0.005	0.000	0.000	0.000	0.000
377	A	488	ASP	-1	-0.785	-0.887	76.034	0.006	0.006	0.000	0.000	0.000	0.000
378	A	489	ASN	0	-0.040	-0.051	70.241	0.000	0.000	0.000	0.000	0.000	0.000
379	A	490	VAL	0	-0.024	0.028	74.246	0.000	0.000	0.000	0.000	0.000	0.000
380	A	491	SER	0	0.033	0.019	76.132	0.000	0.000	0.000	0.000	0.000	0.000
381	A	492	LEU	0	-0.011	-0.008	72.750	0.000	0.000	0.000	0.000	0.000	0.000
382	A	493	GLN	0	-0.041	-0.014	71.528	0.000	0.000	0.000	0.000	0.000	0.000
383	A	494	LEU	0	0.068	0.036	75.624	0.000	0.000	0.000	0.000	0.000	0.000
384	A	495	LYS	1	0.852	0.920	78.939	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	496	HIS	0	-0.073	-0.037	73.495	0.000	0.000	0.000	0.000	0.000	0.000
386	A	497	LEU	0	0.012	0.011	77.089	0.000	0.000	0.000	0.000	0.000	0.000
387	A	498	ILE	0	-0.001	0.002	78.695	0.000	0.000	0.000	0.000	0.000	0.000
388	A	499	LEU	0	0.069	0.046	78.895	0.000	0.000	0.000	0.000	0.000	0.000
389	A	500	ARG	1	0.800	0.878	76.134	-0.008	-0.008	0.000	0.000	0.000	0.000
390	A	501	VAL	0	0.014	-0.023	79.704	0.000	0.000	0.000	0.000	0.000	0.000
391	A	502	GLU	-1	-0.940	-0.967	82.264	0.006	0.006	0.000	0.000	0.000	0.000
392	A	503	ASN	0	-0.013	-0.026	80.527	0.000	0.000	0.000	0.000	0.000	0.000
393	A	504	LEU	0	-0.056	-0.015	79.038	0.000	0.000	0.000	0.000	0.000	0.000
394	A	505	ILE	0	-0.012	-0.003	82.911	0.000	0.000	0.000	0.000	0.000	0.000
395	A	506	VAL	0	-0.051	-0.021	86.155	0.000	0.000	0.000	0.000	0.000	0.000
396	A	507	HIS	0	-0.045	-0.036	82.559	0.000	0.000	0.000	0.000	0.000	0.000
397	A	508	GLN	0	0.038	0.040	81.122	0.000	0.000	0.000	0.000	0.000	0.000
398	A	509	GLY	0	0.012	0.001	85.896	0.000	0.000	0.000	0.000	0.000	0.000
399	A	510	PRO	0	-0.095	-0.076	88.718	0.000	0.000	0.000	0.000	0.000	0.000
400	A	511	GLU	-1	-0.923	-0.944	84.168	0.008	0.008	0.000	0.000	0.000	0.000
401	A	512	LEU	0	-0.048	-0.009	83.008	0.000	0.000	0.000	0.000	0.000	0.000
402	A	513	LEU	0	0.007	-0.003	83.298	0.000	0.000	0.000	0.000	0.000	0.000
403	A	514	GLN	0	0.039	0.022	81.687	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	515	ARG	1	0.973	0.995	85.995	-0.007	-0.007	0.000	0.000	0.000	0.000
405	A	516	ASP	-1	-0.873	-0.956	88.065	0.007	0.007	0.000	0.000	0.000	0.000
406	A	517	ASP	-1	-0.785	-0.896	85.729	0.008	0.008	0.000	0.000	0.000	0.000
407	A	518	CYS	0	-0.098	-0.045	84.548	0.000	0.000	0.000	0.000	0.000	0.000
408	A	519	MET	0	-0.017	-0.015	86.312	0.000	0.000	0.000	0.000	0.000	0.000
409	A	520	LYS	1	0.926	0.972	89.497	-0.007	-0.007	0.000	0.000	0.000	0.000
410	A	521	PHE	0	-0.008	-0.007	81.954	0.000	0.000	0.000	0.000	0.000	0.000
411	A	522	LEU	0	0.028	-0.001	85.572	0.000	0.000	0.000	0.000	0.000	0.000
412	A	523	ILE	0	-0.018	0.005	87.847	0.000	0.000	0.000	0.000	0.000	0.000
413	A	524	ARG	1	0.867	0.934	85.585	-0.007	-0.007	0.000	0.000	0.000	0.000
414	A	525	VAL	0	-0.045	-0.015	83.909	0.000	0.000	0.000	0.000	0.000	0.000
415	A	526	GLN	0	-0.050	-0.009	87.030	0.000	0.000	0.000	0.000	0.000	0.000
416	A	527	HIS	0	-0.017	0.008	89.225	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:88:SER)