FMO DATABASE

FMODB ID: 9MG22

Calculation Name: 3I6U-A-Xray372

Preferred Name: Serine/threonine-protein kinase Chk2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3I6U

Chain ID: A

ChEMBL ID: CHEMBL2527

UniProt ID: O96017

Base Structure: X-ray

Registration Date: 2023-09-26

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	394
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6286328.843037
FMO2-HF: Nuclear repulsion	6127545.022687
FMO2-HF: Total energy	-158783.82035
FMO2-MP2: Total energy	-159248.201228

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:89:THR)

Summations of interaction energy for fragment #1(A:89: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.
-0.131	1.396	-0.008	-0.67	-0.848	0.002

Interaction energy analysis for fragmet #1(A:89:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.013

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	91	ALA	0	0.029	0.018	3.751	-0.671	0.817	-0.007	-0.665	-0.816	0.002
4	A	92	PRO	0	-0.009	-0.004	6.622	0.500	0.500	0.000	0.000	0.000	0.000
5	A	93	TRP	0	-0.019	-0.020	8.786	0.036	0.036	0.000	0.000	0.000	0.000
6	A	94	ALA	0	0.011	-0.003	12.084	0.117	0.117	0.000	0.000	0.000	0.000
7	A	95	ARG	1	0.835	0.933	12.841	0.634	0.634	0.000	0.000	0.000	0.000
8	A	96	LEU	0	-0.033	-0.023	15.195	0.051	0.051	0.000	0.000	0.000	0.000
9	A	97	TRP	0	0.000	-0.018	17.354	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	98	ALA	0	-0.007	0.002	20.291	0.023	0.023	0.000	0.000	0.000	0.000
11	A	99	LEU	0	-0.037	-0.024	22.431	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	100	GLN	0	-0.091	-0.052	26.061	0.014	0.014	0.000	0.000	0.000	0.000
13	A	101	ASP	-1	-0.883	-0.938	25.755	-0.107	-0.107	0.000	0.000	0.000	0.000
14	A	102	GLY	0	-0.001	-0.008	25.544	0.010	0.010	0.000	0.000	0.000	0.000
15	A	103	PHE	0	-0.044	-0.036	22.648	0.013	0.013	0.000	0.000	0.000	0.000
16	A	104	ALA	0	0.033	0.031	17.667	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	105	ASN	0	0.052	0.038	16.720	0.023	0.023	0.000	0.000	0.000	0.000
18	A	106	LEU	0	-0.011	-0.002	12.778	0.000	0.000	0.000	0.000	0.000	0.000
19	A	107	GLU	-1	-0.824	-0.901	10.242	-0.830	-0.830	0.000	0.000	0.000	0.000
20	A	108	CYS	0	-0.074	-0.028	10.023	0.034	0.034	0.000	0.000	0.000	0.000
21	A	109	VAL	0	0.057	0.019	4.670	-0.175	-0.136	-0.001	-0.005	-0.032	0.000
22	A	110	ASN	0	-0.010	-0.005	8.066	0.265	0.265	0.000	0.000	0.000	0.000
23	A	111	ASP	-1	-0.787	-0.901	10.093	-0.240	-0.240	0.000	0.000	0.000	0.000
24	A	112	ASN	0	-0.069	-0.045	12.664	-0.068	-0.068	0.000	0.000	0.000	0.000
25	A	113	TYR	0	0.055	0.040	10.183	0.033	0.033	0.000	0.000	0.000	0.000
26	A	114	TRP	0	0.009	0.000	16.549	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	115	PHE	0	0.002	-0.002	17.351	0.001	0.001	0.000	0.000	0.000	0.000
28	A	116	GLY	0	0.029	-0.013	21.539	0.005	0.005	0.000	0.000	0.000	0.000
29	A	117	ARG	1	0.859	0.951	23.778	0.018	0.018	0.000	0.000	0.000	0.000
30	A	118	ASP	-1	-0.853	-0.900	24.871	0.044	0.044	0.000	0.000	0.000	0.000
31	A	119	LYS	1	0.957	0.964	23.183	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	120	SER	0	-0.046	-0.040	21.265	0.005	0.005	0.000	0.000	0.000	0.000
33	A	121	CYS	0	-0.114	-0.036	19.890	0.015	0.015	0.000	0.000	0.000	0.000
34	A	122	GLU	-1	-0.760	-0.879	14.623	0.075	0.075	0.000	0.000	0.000	0.000
35	A	123	TYR	0	-0.040	-0.033	15.819	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	124	CYS	0	-0.027	-0.011	18.103	0.001	0.001	0.000	0.000	0.000	0.000
37	A	125	PHE	0	0.033	0.013	21.223	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	126	ASP	-1	-0.811	-0.913	23.337	0.007	0.007	0.000	0.000	0.000	0.000
39	A	127	GLU	-1	-0.826	-0.923	21.626	-0.066	-0.066	0.000	0.000	0.000	0.000
40	A	128	PRO	0	-0.016	-0.021	24.788	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	129	LEU	0	-0.007	0.016	26.724	0.003	0.003	0.000	0.000	0.000	0.000
42	A	130	LEU	0	0.027	0.012	25.803	0.005	0.005	0.000	0.000	0.000	0.000
43	A	131	LYS	1	0.810	0.915	27.056	0.016	0.016	0.000	0.000	0.000	0.000
44	A	132	ARG	1	0.926	0.974	30.715	0.043	0.043	0.000	0.000	0.000	0.000
45	A	133	THR	0	-0.046	-0.024	31.524	0.001	0.001	0.000	0.000	0.000	0.000
46	A	134	ASP	-1	-0.885	-0.950	34.164	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	135	LYS	1	0.947	0.965	33.098	0.067	0.067	0.000	0.000	0.000	0.000
48	A	136	TYR	0	0.000	-0.001	27.547	0.002	0.002	0.000	0.000	0.000	0.000
49	A	137	ARG	1	0.931	0.953	31.464	0.023	0.023	0.000	0.000	0.000	0.000
50	A	138	THR	0	-0.021	-0.009	33.731	0.003	0.003	0.000	0.000	0.000	0.000
51	A	139	TYR	0	0.021	0.028	28.635	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	140	SER	0	-0.008	-0.011	29.362	0.007	0.007	0.000	0.000	0.000	0.000
53	A	141	LYS	1	0.891	0.931	28.242	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	142	LYS	1	0.950	0.970	22.125	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	143	HIS	0	-0.022	0.016	25.669	0.005	0.005	0.000	0.000	0.000	0.000
56	A	144	PHE	0	0.044	0.012	21.582	0.002	0.002	0.000	0.000	0.000	0.000
57	A	145	ARG	1	0.816	0.907	20.289	0.022	0.022	0.000	0.000	0.000	0.000
58	A	146	ILE	0	0.002	0.005	17.360	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	147	PHE	0	-0.048	-0.025	16.786	0.021	0.021	0.000	0.000	0.000	0.000
60	A	148	ARG	1	0.943	0.989	9.376	0.481	0.481	0.000	0.000	0.000	0.000
61	A	149	GLU	-1	-0.793	-0.896	16.265	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	150	VAL	0	0.008	0.018	16.610	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	151	GLY	0	0.009	-0.004	17.778	0.015	0.015	0.000	0.000	0.000	0.000
64	A	152	PRO	0	0.008	-0.015	20.624	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	153	LYS	1	0.962	0.992	22.620	0.185	0.185	0.000	0.000	0.000	0.000
66	A	154	ASN	0	-0.020	-0.022	17.193	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	155	SER	0	-0.014	0.008	17.079	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	156	TYR	0	0.029	0.016	12.024	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	157	ILE	0	-0.021	-0.002	17.003	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	158	ALA	0	0.039	0.030	18.201	0.017	0.017	0.000	0.000	0.000	0.000
71	A	159	TYR	0	0.015	0.004	19.443	0.013	0.013	0.000	0.000	0.000	0.000
72	A	160	ILE	0	-0.001	-0.004	21.107	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	161	GLU	-1	-0.790	-0.876	23.509	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	162	ASP	-1	-0.737	-0.820	25.438	-0.048	-0.048	0.000	0.000	0.000	0.000
75	A	163	HIS	0	-0.021	-0.042	26.157	0.010	0.010	0.000	0.000	0.000	0.000
76	A	164	SER	0	-0.053	-0.034	29.068	0.008	0.008	0.000	0.000	0.000	0.000
77	A	165	GLY	0	-0.035	-0.023	30.936	0.002	0.002	0.000	0.000	0.000	0.000
78	A	166	ASN	0	-0.044	-0.033	33.841	0.001	0.001	0.000	0.000	0.000	0.000
79	A	167	GLY	0	0.061	0.036	32.949	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	168	THR	0	-0.015	-0.029	26.452	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	169	PHE	0	-0.035	-0.026	29.822	0.002	0.002	0.000	0.000	0.000	0.000
82	A	170	VAL	0	0.040	0.013	26.593	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	171	ASN	0	0.045	0.026	28.032	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	172	THR	0	0.004	0.009	30.897	0.006	0.006	0.000	0.000	0.000	0.000
85	A	173	GLU	-1	-0.861	-0.914	33.192	-0.086	-0.086	0.000	0.000	0.000	0.000
86	A	174	LEU	0	-0.053	-0.017	32.471	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	175	VAL	0	-0.021	-0.003	28.310	0.000	0.000	0.000	0.000	0.000	0.000
88	A	176	GLY	0	0.014	0.001	31.659	0.004	0.004	0.000	0.000	0.000	0.000
89	A	177	LYS	1	0.912	0.944	31.840	0.013	0.013	0.000	0.000	0.000	0.000
90	A	178	GLY	0	-0.036	-0.016	30.966	0.002	0.002	0.000	0.000	0.000	0.000
91	A	179	LYS	1	0.914	0.975	30.876	0.038	0.038	0.000	0.000	0.000	0.000
92	A	180	ARG	1	0.828	0.891	23.071	0.060	0.060	0.000	0.000	0.000	0.000
93	A	181	ARG	1	0.866	0.937	26.869	0.109	0.109	0.000	0.000	0.000	0.000
94	A	182	PRO	0	0.034	0.020	24.345	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	183	LEU	0	-0.045	-0.024	20.387	0.011	0.011	0.000	0.000	0.000	0.000
96	A	184	ASN	0	0.033	0.022	22.574	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	185	ASN	0	0.070	0.027	21.372	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	186	ASN	0	-0.066	-0.030	22.397	0.028	0.028	0.000	0.000	0.000	0.000
99	A	187	SER	0	0.001	0.003	23.741	0.026	0.026	0.000	0.000	0.000	0.000
100	A	188	GLU	-1	-0.818	-0.889	24.618	-0.141	-0.141	0.000	0.000	0.000	0.000
101	A	189	ILE	0	-0.010	-0.006	22.177	0.012	0.012	0.000	0.000	0.000	0.000
102	A	190	ALA	0	0.022	0.020	26.399	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	191	LEU	0	0.007	0.011	25.666	0.005	0.005	0.000	0.000	0.000	0.000
104	A	192	SER	0	-0.002	-0.008	30.037	0.000	0.000	0.000	0.000	0.000	0.000
105	A	193	LEU	0	-0.039	-0.030	33.435	0.003	0.003	0.000	0.000	0.000	0.000
106	A	194	SER	0	0.005	0.005	33.559	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	195	ARG	1	0.993	0.978	33.647	0.072	0.072	0.000	0.000	0.000	0.000
108	A	196	ASN	0	-0.066	-0.021	31.018	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	197	LYS	1	0.870	0.900	29.186	0.117	0.117	0.000	0.000	0.000	0.000
110	A	198	VAL	0	-0.021	0.003	24.465	0.003	0.003	0.000	0.000	0.000	0.000
111	A	199	PHE	0	0.005	0.002	20.982	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	200	VAL	0	0.013	0.020	22.542	0.012	0.012	0.000	0.000	0.000	0.000
113	A	201	PHE	0	-0.004	-0.008	17.228	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	202	PHE	0	-0.008	-0.010	18.228	0.021	0.021	0.000	0.000	0.000	0.000
115	A	203	ASP	-1	-0.830	-0.893	17.167	-0.424	-0.424	0.000	0.000	0.000	0.000
116	A	204	LEU	0	-0.008	-0.015	12.498	0.009	0.009	0.000	0.000	0.000	0.000
117	A	205	THR	0	-0.145	-0.079	14.507	-0.052	-0.052	0.000	0.000	0.000	0.000
118	A	206	VAL	0	-0.017	-0.017	16.422	0.055	0.055	0.000	0.000	0.000	0.000
119	A	207	ASP	-1	-0.890	-0.950	17.725	-0.375	-0.375	0.000	0.000	0.000	0.000
120	A	208	ASP	-1	-0.762	-0.850	12.387	-1.012	-1.012	0.000	0.000	0.000	0.000
121	A	209	GLN	0	-0.045	-0.040	14.973	0.109	0.109	0.000	0.000	0.000	0.000
122	A	210	SER	0	-0.124	-0.106	10.593	0.023	0.023	0.000	0.000	0.000	0.000
123	A	211	VAL	0	0.037	0.028	12.413	0.000	0.000	0.000	0.000	0.000	0.000
124	A	212	TYR	0	0.025	0.027	14.505	0.086	0.086	0.000	0.000	0.000	0.000
125	A	213	PRO	0	0.085	0.044	15.079	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	214	LYS	1	0.852	0.877	13.044	0.292	0.292	0.000	0.000	0.000	0.000
127	A	215	ALA	0	0.013	0.004	15.891	0.000	0.000	0.000	0.000	0.000	0.000
128	A	216	LEU	0	0.038	0.049	19.275	0.009	0.009	0.000	0.000	0.000	0.000
129	A	217	ARG	1	0.908	0.974	11.178	0.623	0.623	0.000	0.000	0.000	0.000
130	A	218	ASP	-1	-0.862	-0.901	17.116	-0.285	-0.285	0.000	0.000	0.000	0.000
131	A	219	GLU	-1	-0.843	-0.924	19.617	-0.117	-0.117	0.000	0.000	0.000	0.000
132	A	220	TYR	0	-0.104	-0.078	21.956	0.015	0.015	0.000	0.000	0.000	0.000
133	A	221	ILE	0	-0.064	-0.034	21.144	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	222	MET	0	-0.003	0.004	20.517	0.036	0.036	0.000	0.000	0.000	0.000
135	A	223	SER	0	0.006	-0.008	22.204	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	224	LYS	1	0.994	0.992	24.626	0.231	0.231	0.000	0.000	0.000	0.000
137	A	225	THR	0	-0.024	-0.017	26.366	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	226	LEU	0	-0.011	-0.017	28.254	0.004	0.004	0.000	0.000	0.000	0.000
139	A	227	GLY	0	0.038	0.026	31.029	0.010	0.010	0.000	0.000	0.000	0.000
140	A	228	SER	0	-0.037	-0.019	31.017	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	229	GLY	0	0.016	0.007	32.451	0.007	0.007	0.000	0.000	0.000	0.000
142	A	230	ALA	0	0.031	0.013	34.423	0.001	0.001	0.000	0.000	0.000	0.000
143	A	231	CYS	0	-0.081	-0.031	30.508	0.003	0.003	0.000	0.000	0.000	0.000
144	A	232	GLY	0	0.045	0.004	29.228	0.001	0.001	0.000	0.000	0.000	0.000
145	A	233	GLU	-1	-0.843	-0.902	25.018	-0.204	-0.204	0.000	0.000	0.000	0.000
146	A	234	VAL	0	0.011	0.019	28.140	0.000	0.000	0.000	0.000	0.000	0.000
147	A	235	LYS	1	0.829	0.916	22.509	0.260	0.260	0.000	0.000	0.000	0.000
148	A	236	LEU	0	-0.008	0.009	27.655	0.009	0.009	0.000	0.000	0.000	0.000
149	A	237	ALA	0	-0.012	-0.002	25.341	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	238	PHE	0	0.002	-0.003	25.703	0.017	0.017	0.000	0.000	0.000	0.000
151	A	239	GLU	-1	-0.796	-0.870	25.624	-0.140	-0.140	0.000	0.000	0.000	0.000
152	A	240	ARG	1	0.865	0.926	19.422	0.323	0.323	0.000	0.000	0.000	0.000
153	A	241	LYS	1	0.923	0.962	25.067	0.138	0.138	0.000	0.000	0.000	0.000
154	A	242	THR	0	0.014	-0.022	27.931	0.000	0.000	0.000	0.000	0.000	0.000
155	A	243	CYS	0	-0.020	-0.002	28.982	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	244	LYS	1	0.984	1.007	29.986	0.102	0.102	0.000	0.000	0.000	0.000
157	A	245	LYS	1	0.927	0.974	30.379	0.123	0.123	0.000	0.000	0.000	0.000
158	A	246	VAL	0	-0.033	-0.025	28.638	0.013	0.013	0.000	0.000	0.000	0.000
159	A	247	ALA	0	0.037	0.023	29.992	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	248	ILE	0	0.007	0.010	24.976	0.007	0.007	0.000	0.000	0.000	0.000
161	A	249	ARG	1	0.813	0.890	27.861	0.088	0.088	0.000	0.000	0.000	0.000
162	A	250	ILE	0	0.014	0.001	22.906	0.002	0.002	0.000	0.000	0.000	0.000
163	A	251	ILE	0	-0.033	-0.018	26.542	0.006	0.006	0.000	0.000	0.000	0.000
164	A	252	SER	0	0.016	0.028	25.129	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	253	LYS	1	0.845	0.899	23.675	0.090	0.090	0.000	0.000	0.000	0.000
166	A	254	ARG	1	0.937	0.955	22.992	0.054	0.054	0.000	0.000	0.000	0.000
167	A	255	LYS	1	0.928	0.975	26.319	0.081	0.081	0.000	0.000	0.000	0.000
168	A	256	PHE	0	0.035	0.010	29.683	0.004	0.004	0.000	0.000	0.000	0.000
169	A	257	ALA	0	-0.054	-0.022	27.492	0.006	0.006	0.000	0.000	0.000	0.000
170	A	258	ILE	0	-0.027	0.006	29.470	0.006	0.006	0.000	0.000	0.000	0.000
171	A	259	GLY	0	0.010	0.017	32.153	0.004	0.004	0.000	0.000	0.000	0.000
172	A	268	LEU	0	0.002	0.006	30.309	0.000	0.000	0.000	0.000	0.000	0.000
173	A	269	ASN	0	-0.017	-0.032	31.475	0.002	0.002	0.000	0.000	0.000	0.000
174	A	270	VAL	0	0.012	0.005	31.319	0.001	0.001	0.000	0.000	0.000	0.000
175	A	271	GLU	-1	-0.930	-0.963	30.581	-0.039	-0.039	0.000	0.000	0.000	0.000
176	A	272	THR	0	0.051	0.019	32.547	0.000	0.000	0.000	0.000	0.000	0.000
177	A	273	GLU	-1	-0.935	-0.981	36.046	-0.052	-0.052	0.000	0.000	0.000	0.000
178	A	274	ILE	0	0.043	0.012	32.008	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	275	GLU	-1	-0.743	-0.869	34.043	-0.054	-0.054	0.000	0.000	0.000	0.000
180	A	276	ILE	0	-0.022	-0.007	36.904	0.001	0.001	0.000	0.000	0.000	0.000
181	A	277	LEU	0	-0.003	-0.011	37.054	0.000	0.000	0.000	0.000	0.000	0.000
182	A	278	LYS	1	0.813	0.907	32.094	0.064	0.064	0.000	0.000	0.000	0.000
183	A	279	LYS	1	0.796	0.904	37.328	0.044	0.044	0.000	0.000	0.000	0.000
184	A	280	LEU	0	-0.019	0.022	41.164	0.001	0.001	0.000	0.000	0.000	0.000
185	A	281	ASN	0	-0.011	-0.031	42.026	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	282	HIS	0	0.083	0.044	44.440	0.000	0.000	0.000	0.000	0.000	0.000
187	A	283	PRO	0	-0.012	0.001	44.881	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	284	CYS	0	0.024	0.018	45.621	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	285	ILE	0	-0.043	0.009	42.174	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	286	ILE	0	-0.017	-0.003	37.375	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	287	LYS	1	0.879	0.946	37.789	0.063	0.063	0.000	0.000	0.000	0.000
192	A	288	ILE	0	0.000	-0.016	33.410	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	289	LYS	1	0.835	0.924	31.823	0.115	0.115	0.000	0.000	0.000	0.000
194	A	290	ASN	0	-0.017	-0.015	27.544	0.010	0.010	0.000	0.000	0.000	0.000
195	A	291	PHE	0	-0.039	-0.022	28.408	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	292	PHE	0	0.019	0.007	22.681	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	293	ASP	-1	-0.852	-0.919	23.531	-0.070	-0.070	0.000	0.000	0.000	0.000
198	A	294	ALA	0	0.025	0.010	18.574	0.000	0.000	0.000	0.000	0.000	0.000
199	A	295	GLU	-1	-0.895	-0.943	15.881	-0.183	-0.183	0.000	0.000	0.000	0.000
200	A	296	ASP	-1	-0.904	-0.960	20.524	-0.163	-0.163	0.000	0.000	0.000	0.000
201	A	297	TYR	0	-0.006	-0.017	22.998	0.004	0.004	0.000	0.000	0.000	0.000
202	A	298	TYR	0	-0.008	-0.004	20.086	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	299	ILE	0	0.017	-0.003	25.773	0.009	0.009	0.000	0.000	0.000	0.000
204	A	300	VAL	0	-0.024	-0.003	27.038	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	301	LEU	0	-0.007	-0.007	29.667	0.012	0.012	0.000	0.000	0.000	0.000
206	A	302	GLU	-1	-0.809	-0.889	32.746	-0.088	-0.088	0.000	0.000	0.000	0.000
207	A	303	LEU	0	-0.013	-0.008	32.543	0.000	0.000	0.000	0.000	0.000	0.000
208	A	304	MET	0	-0.025	0.001	35.489	0.002	0.002	0.000	0.000	0.000	0.000
209	A	305	GLU	-1	-0.842	-0.945	37.000	-0.117	-0.117	0.000	0.000	0.000	0.000
210	A	306	GLY	0	-0.013	0.006	39.581	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	307	GLY	0	-0.036	-0.012	40.206	0.002	0.002	0.000	0.000	0.000	0.000
212	A	308	GLU	-1	-0.882	-0.944	39.914	-0.080	-0.080	0.000	0.000	0.000	0.000
213	A	309	LEU	0	-0.001	-0.006	43.397	0.001	0.001	0.000	0.000	0.000	0.000
214	A	310	PHE	0	0.020	-0.004	44.926	0.003	0.003	0.000	0.000	0.000	0.000
215	A	311	ASP	-1	-0.831	-0.926	43.149	-0.079	-0.079	0.000	0.000	0.000	0.000
216	A	312	LYS	1	0.798	0.894	44.932	0.076	0.076	0.000	0.000	0.000	0.000
217	A	313	VAL	0	-0.027	-0.010	49.513	0.003	0.003	0.000	0.000	0.000	0.000
218	A	314	VAL	0	-0.002	0.038	47.123	0.002	0.002	0.000	0.000	0.000	0.000
219	A	315	GLY	0	-0.020	-0.030	50.497	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	316	ASN	0	-0.042	-0.031	52.580	0.001	0.001	0.000	0.000	0.000	0.000
221	A	317	LYS	1	0.874	0.970	48.760	0.065	0.065	0.000	0.000	0.000	0.000
222	A	318	ARG	1	0.853	0.900	55.230	0.038	0.038	0.000	0.000	0.000	0.000
223	A	319	LEU	0	-0.012	0.005	52.349	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	320	LYS	1	0.910	0.936	56.569	0.049	0.049	0.000	0.000	0.000	0.000
225	A	321	GLU	-1	-0.666	-0.797	58.649	-0.035	-0.035	0.000	0.000	0.000	0.000
226	A	322	ALA	0	-0.003	-0.004	60.159	0.000	0.000	0.000	0.000	0.000	0.000
227	A	323	THR	0	-0.012	-0.034	53.959	0.000	0.000	0.000	0.000	0.000	0.000
228	A	324	CYS	0	-0.049	0.006	55.353	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	325	LYS	1	0.817	0.901	56.452	0.034	0.034	0.000	0.000	0.000	0.000
230	A	326	LEU	0	0.017	0.004	53.338	0.000	0.000	0.000	0.000	0.000	0.000
231	A	327	TYR	0	-0.031	-0.040	50.699	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	328	PHE	0	0.078	0.016	52.749	0.000	0.000	0.000	0.000	0.000	0.000
233	A	329	TYR	0	0.016	-0.006	54.992	0.002	0.002	0.000	0.000	0.000	0.000
234	A	330	GLN	0	0.033	0.010	49.948	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	331	MET	0	-0.042	-0.008	50.061	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	332	LEU	0	-0.008	0.006	51.718	0.001	0.001	0.000	0.000	0.000	0.000
237	A	333	LEU	0	-0.029	-0.010	52.474	0.001	0.001	0.000	0.000	0.000	0.000
238	A	334	ALA	0	-0.010	0.000	47.972	0.000	0.000	0.000	0.000	0.000	0.000
239	A	335	VAL	0	0.022	-0.003	49.423	0.000	0.000	0.000	0.000	0.000	0.000
240	A	336	GLN	0	0.057	0.042	50.886	0.001	0.001	0.000	0.000	0.000	0.000
241	A	337	TYR	0	0.083	0.052	45.728	0.000	0.000	0.000	0.000	0.000	0.000
242	A	338	LEU	0	0.014	0.005	44.805	0.001	0.001	0.000	0.000	0.000	0.000
243	A	339	HIS	0	-0.061	-0.057	48.643	0.003	0.003	0.000	0.000	0.000	0.000
244	A	340	GLU	-1	-0.993	-0.989	51.566	-0.031	-0.031	0.000	0.000	0.000	0.000
245	A	341	ASN	0	-0.089	-0.044	47.189	0.002	0.002	0.000	0.000	0.000	0.000
246	A	342	GLY	0	-0.035	-0.012	47.762	0.000	0.000	0.000	0.000	0.000	0.000
247	A	343	ILE	0	-0.049	-0.020	43.598	0.000	0.000	0.000	0.000	0.000	0.000
248	A	344	ILE	0	-0.044	-0.037	47.518	0.000	0.000	0.000	0.000	0.000	0.000
249	A	345	HIS	0	-0.036	-0.023	44.006	0.002	0.002	0.000	0.000	0.000	0.000
250	A	346	ARG	1	0.889	0.927	46.135	0.036	0.036	0.000	0.000	0.000	0.000
251	A	347	ASP	-1	-0.859	-0.909	43.898	-0.054	-0.054	0.000	0.000	0.000	0.000
252	A	348	LEU	0	0.017	0.033	45.897	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	349	LYS	1	0.810	0.879	43.664	0.060	0.060	0.000	0.000	0.000	0.000
254	A	350	PRO	0	0.025	0.015	46.668	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	351	GLU	-1	-0.781	-0.910	42.512	-0.062	-0.062	0.000	0.000	0.000	0.000
256	A	352	ASN	0	-0.064	-0.034	42.054	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	353	VAL	0	-0.021	-0.007	43.231	0.002	0.002	0.000	0.000	0.000	0.000
258	A	354	LEU	0	-0.004	-0.009	39.162	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	355	LEU	0	0.049	0.023	43.374	0.004	0.004	0.000	0.000	0.000	0.000
260	A	356	SER	0	-0.031	-0.036	42.466	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	357	SER	0	0.017	0.008	42.896	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	358	GLN	0	-0.041	-0.032	40.923	0.004	0.004	0.000	0.000	0.000	0.000
263	A	359	GLU	-1	-0.873	-0.920	46.025	-0.063	-0.063	0.000	0.000	0.000	0.000
264	A	360	GLU	-1	-0.802	-0.862	49.132	-0.050	-0.050	0.000	0.000	0.000	0.000
265	A	361	ASP	-1	-0.798	-0.885	51.718	-0.047	-0.047	0.000	0.000	0.000	0.000
266	A	362	CYS	0	-0.017	-0.019	47.453	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	363	LEU	0	0.001	0.015	45.795	0.002	0.002	0.000	0.000	0.000	0.000
268	A	364	ILE	0	0.002	0.009	46.400	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	365	LYS	1	0.786	0.865	41.058	0.073	0.073	0.000	0.000	0.000	0.000
270	A	366	ILE	0	-0.006	0.007	43.797	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	367	THR	0	0.013	-0.012	38.115	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	368	ASP	-1	-0.801	-0.898	37.740	-0.078	-0.078	0.000	0.000	0.000	0.000
273	A	369	PHE	0	0.030	0.046	40.263	0.002	0.002	0.000	0.000	0.000	0.000
274	A	370	GLY	0	0.057	0.030	40.426	0.003	0.003	0.000	0.000	0.000	0.000
275	A	371	HIS	0	0.037	-0.001	35.212	0.001	0.001	0.000	0.000	0.000	0.000
276	A	372	SER	0	-0.040	-0.028	37.916	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	373	LYS	1	0.924	0.979	39.313	0.042	0.042	0.000	0.000	0.000	0.000
278	A	374	ILE	0	-0.047	-0.011	32.342	0.001	0.001	0.000	0.000	0.000	0.000
279	A	375	LEU	0	-0.058	-0.022	33.736	0.000	0.000	0.000	0.000	0.000	0.000
280	A	376	GLY	0	-0.019	0.007	36.593	0.003	0.003	0.000	0.000	0.000	0.000
281	A	388	PRO	0	0.057	0.018	48.482	0.000	0.000	0.000	0.000	0.000	0.000
282	A	389	THR	0	-0.041	-0.024	50.796	0.002	0.002	0.000	0.000	0.000	0.000
283	A	390	TYR	0	0.020	-0.005	48.223	0.002	0.002	0.000	0.000	0.000	0.000
284	A	391	LEU	0	-0.028	-0.006	49.616	0.001	0.001	0.000	0.000	0.000	0.000
285	A	392	ALA	0	0.030	0.016	53.349	0.001	0.001	0.000	0.000	0.000	0.000
286	A	393	PRO	0	0.032	0.020	56.397	0.000	0.000	0.000	0.000	0.000	0.000
287	A	394	GLU	-1	-0.781	-0.880	57.799	-0.027	-0.027	0.000	0.000	0.000	0.000
288	A	395	VAL	0	-0.039	-0.016	52.522	0.001	0.001	0.000	0.000	0.000	0.000
289	A	396	LEU	0	-0.058	-0.008	54.485	0.000	0.000	0.000	0.000	0.000	0.000
290	A	397	VAL	0	-0.002	-0.021	57.209	0.001	0.001	0.000	0.000	0.000	0.000
291	A	398	SER	0	-0.011	-0.007	58.662	0.000	0.000	0.000	0.000	0.000	0.000
292	A	399	VAL	0	-0.001	0.009	59.225	0.001	0.001	0.000	0.000	0.000	0.000
293	A	400	GLY	0	0.026	0.013	58.744	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	401	THR	0	0.008	-0.014	59.605	0.001	0.001	0.000	0.000	0.000	0.000
295	A	402	ALA	0	0.015	0.029	56.446	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	403	GLY	0	0.033	0.003	56.332	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	404	TYR	0	0.044	0.016	57.413	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	405	ASN	0	-0.057	-0.023	51.984	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	406	ARG	1	0.963	0.973	53.982	0.027	0.027	0.000	0.000	0.000	0.000
300	A	407	ALA	0	0.040	0.021	55.209	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	408	VAL	0	0.006	0.009	52.204	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	409	ASP	-1	-0.700	-0.826	50.689	-0.041	-0.041	0.000	0.000	0.000	0.000
303	A	410	CYS	0	-0.052	-0.019	53.093	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	411	TRP	0	0.014	0.017	55.306	0.001	0.001	0.000	0.000	0.000	0.000
305	A	412	SER	0	-0.021	-0.017	51.679	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	413	LEU	0	0.004	0.006	52.453	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	414	GLY	0	0.059	0.039	54.749	0.000	0.000	0.000	0.000	0.000	0.000
308	A	415	VAL	0	-0.001	-0.001	54.192	0.000	0.000	0.000	0.000	0.000	0.000
309	A	416	ILE	0	0.013	0.013	50.118	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	417	LEU	0	-0.018	-0.011	53.819	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	418	PHE	0	-0.020	-0.017	56.971	0.000	0.000	0.000	0.000	0.000	0.000
312	A	419	ILE	0	-0.010	0.003	52.994	0.000	0.000	0.000	0.000	0.000	0.000
313	A	420	CYS	0	-0.076	-0.027	53.903	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	421	LEU	0	0.010	-0.004	55.913	0.000	0.000	0.000	0.000	0.000	0.000
315	A	422	SER	0	-0.039	-0.032	59.235	0.000	0.000	0.000	0.000	0.000	0.000
316	A	423	GLY	0	0.041	0.024	56.328	0.000	0.000	0.000	0.000	0.000	0.000
317	A	424	TYR	0	-0.082	-0.072	56.572	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	425	PRO	0	0.014	0.003	55.054	0.000	0.000	0.000	0.000	0.000	0.000
319	A	426	PRO	0	-0.013	0.009	56.795	0.001	0.001	0.000	0.000	0.000	0.000
320	A	427	PHE	0	0.057	0.016	57.834	0.002	0.002	0.000	0.000	0.000	0.000
321	A	428	SER	0	-0.009	-0.001	56.796	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	429	GLU	-1	-0.863	-0.941	55.311	-0.032	-0.032	0.000	0.000	0.000	0.000
323	A	430	HIS	0	-0.002	-0.012	57.899	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	431	ARG	1	0.942	0.966	57.314	0.034	0.034	0.000	0.000	0.000	0.000
325	A	432	THR	0	0.018	-0.005	62.222	0.001	0.001	0.000	0.000	0.000	0.000
326	A	433	GLN	0	-0.030	0.006	63.268	0.001	0.001	0.000	0.000	0.000	0.000
327	A	434	VAL	0	-0.001	-0.003	63.329	0.000	0.000	0.000	0.000	0.000	0.000
328	A	435	SER	0	-0.002	-0.016	59.397	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	436	LEU	0	0.057	0.035	55.216	0.000	0.000	0.000	0.000	0.000	0.000
330	A	437	LYS	1	0.940	0.963	57.794	0.025	0.025	0.000	0.000	0.000	0.000
331	A	438	ASP	-1	-0.824	-0.873	59.242	-0.024	-0.024	0.000	0.000	0.000	0.000
332	A	439	GLN	0	-0.032	-0.001	60.659	0.000	0.000	0.000	0.000	0.000	0.000
333	A	440	ILE	0	0.007	0.020	56.638	0.001	0.001	0.000	0.000	0.000	0.000
334	A	441	THR	0	-0.067	-0.057	60.641	0.001	0.001	0.000	0.000	0.000	0.000
335	A	442	SER	0	-0.087	-0.050	62.766	0.001	0.001	0.000	0.000	0.000	0.000
336	A	443	GLY	0	0.010	-0.013	63.680	0.001	0.001	0.000	0.000	0.000	0.000
337	A	444	LYS	1	0.879	0.951	64.735	0.022	0.022	0.000	0.000	0.000	0.000
338	A	445	TYR	0	0.016	0.016	62.827	0.000	0.000	0.000	0.000	0.000	0.000
339	A	446	ASN	0	0.010	-0.005	61.920	0.002	0.002	0.000	0.000	0.000	0.000
340	A	447	PHE	0	-0.006	0.014	63.920	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	448	ILE	0	0.028	0.029	63.300	0.001	0.001	0.000	0.000	0.000	0.000
342	A	449	PRO	0	0.017	-0.005	67.067	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	450	GLU	-1	-0.892	-0.962	67.794	-0.029	-0.029	0.000	0.000	0.000	0.000
344	A	451	VAL	0	-0.022	0.006	62.298	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	452	TRP	0	0.014	-0.012	62.020	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	453	ALA	0	-0.021	0.008	66.777	0.000	0.000	0.000	0.000	0.000	0.000
347	A	454	GLU	-1	-0.904	-0.933	64.554	-0.036	-0.036	0.000	0.000	0.000	0.000
348	A	455	VAL	0	-0.080	-0.033	63.735	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	456	SER	0	-0.031	-0.052	66.212	0.002	0.002	0.000	0.000	0.000	0.000
350	A	457	GLU	-1	-0.887	-0.957	67.873	-0.025	-0.025	0.000	0.000	0.000	0.000
351	A	458	LYS	1	0.905	0.951	67.884	0.027	0.027	0.000	0.000	0.000	0.000
352	A	459	ALA	0	0.022	0.030	63.510	0.000	0.000	0.000	0.000	0.000	0.000
353	A	460	LEU	0	0.040	0.014	64.510	0.000	0.000	0.000	0.000	0.000	0.000
354	A	461	ASP	-1	-0.837	-0.896	66.226	-0.025	-0.025	0.000	0.000	0.000	0.000
355	A	462	LEU	0	0.023	0.012	61.173	0.000	0.000	0.000	0.000	0.000	0.000
356	A	463	VAL	0	0.023	0.012	60.901	0.000	0.000	0.000	0.000	0.000	0.000
357	A	464	LYS	1	0.924	0.964	62.923	0.026	0.026	0.000	0.000	0.000	0.000
358	A	465	LYS	1	0.794	0.892	64.964	0.025	0.025	0.000	0.000	0.000	0.000
359	A	466	LEU	0	0.005	0.003	59.124	0.000	0.000	0.000	0.000	0.000	0.000
360	A	467	LEU	0	-0.045	-0.009	58.931	0.000	0.000	0.000	0.000	0.000	0.000
361	A	468	VAL	0	-0.012	0.005	62.152	0.001	0.001	0.000	0.000	0.000	0.000
362	A	469	VAL	0	0.043	0.014	62.971	0.000	0.000	0.000	0.000	0.000	0.000
363	A	470	ASP	-1	-0.823	-0.894	63.042	-0.021	-0.021	0.000	0.000	0.000	0.000
364	A	471	PRO	0	0.026	-0.004	60.576	0.000	0.000	0.000	0.000	0.000	0.000
365	A	472	LYS	1	0.801	0.878	62.558	0.019	0.019	0.000	0.000	0.000	0.000
366	A	473	ALA	0	-0.039	-0.008	65.387	0.000	0.000	0.000	0.000	0.000	0.000
367	A	474	ARG	1	0.674	0.823	58.380	0.028	0.028	0.000	0.000	0.000	0.000
368	A	475	PHE	0	0.051	0.020	62.600	0.000	0.000	0.000	0.000	0.000	0.000
369	A	476	THR	0	-0.021	-0.052	60.125	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	477	THR	0	0.033	-0.021	55.202	0.000	0.000	0.000	0.000	0.000	0.000
371	A	478	GLU	-1	-0.946	-0.963	58.645	-0.026	-0.026	0.000	0.000	0.000	0.000
372	A	479	GLU	-1	-0.818	-0.888	61.164	-0.024	-0.024	0.000	0.000	0.000	0.000
373	A	480	ALA	0	-0.014	-0.015	59.872	0.000	0.000	0.000	0.000	0.000	0.000
374	A	481	LEU	0	-0.022	-0.004	57.483	0.000	0.000	0.000	0.000	0.000	0.000
375	A	482	ARG	1	0.904	0.967	61.547	0.027	0.027	0.000	0.000	0.000	0.000
376	A	483	HIS	0	-0.018	0.004	64.455	0.000	0.000	0.000	0.000	0.000	0.000
377	A	484	PRO	0	0.024	-0.003	65.727	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	485	TRP	0	-0.048	-0.026	59.206	0.000	0.000	0.000	0.000	0.000	0.000
379	A	486	LEU	0	0.016	0.005	59.296	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	487	GLN	0	-0.130	-0.078	63.174	0.000	0.000	0.000	0.000	0.000	0.000
381	A	488	ASP	-1	-0.794	-0.884	62.832	-0.034	-0.034	0.000	0.000	0.000	0.000
382	A	489	GLU	-1	-0.832	-0.912	62.806	-0.030	-0.030	0.000	0.000	0.000	0.000
383	A	490	ASP	-1	-0.790	-0.886	62.864	-0.034	-0.034	0.000	0.000	0.000	0.000
384	A	491	MET	0	-0.087	-0.026	58.998	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	492	LYS	1	0.859	0.919	57.995	0.031	0.031	0.000	0.000	0.000	0.000
386	A	493	ARG	1	0.801	0.865	57.865	0.032	0.032	0.000	0.000	0.000	0.000
387	A	494	LYS	1	0.866	0.946	55.394	0.044	0.044	0.000	0.000	0.000	0.000
388	A	495	PHE	0	-0.016	-0.026	50.557	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	496	GLN	0	-0.047	-0.028	53.009	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	497	ASP	-1	-0.852	-0.925	53.619	-0.043	-0.043	0.000	0.000	0.000	0.000
391	A	498	LEU	0	-0.016	-0.010	49.953	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	499	LEU	0	-0.089	-0.040	48.900	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	500	SER	0	-0.070	-0.028	48.750	0.000	0.000	0.000	0.000	0.000	0.000
394	A	501	GLU	-1	-1.047	-1.003	45.289	-0.060	-0.060	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:89:THR)