FMO DATABASE

FMODB ID: M932Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6292582.836004
FMO2-HF: Nuclear repulsion	6133797.449797
FMO2-HF: Total energy	-158785.386207
FMO2-MP2: Total energy	-159249.580366

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.
-0.582	0.754	-0.005	-0.616	-0.715	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 : 0.019 / q_NPA : -0.010

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	0.027	0.022	3.913	-1.203	0.082	-0.004	-0.608	-0.673	0.002
4	A	92	PRO	0	-0.024	-0.010	6.670	0.512	0.512	0.000	0.000	0.000	0.000
5	A	93	TRP	0	-0.010	-0.023	8.494	0.088	0.088	0.000	0.000	0.000	0.000
6	A	94	ALA	0	0.002	-0.004	11.754	0.133	0.133	0.000	0.000	0.000	0.000
7	A	95	ARG	1	0.819	0.901	12.700	0.664	0.664	0.000	0.000	0.000	0.000
8	A	96	LEU	0	-0.007	-0.001	15.217	0.061	0.061	0.000	0.000	0.000	0.000
9	A	97	TRP	0	0.006	0.002	17.462	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	98	ALA	0	0.012	0.001	20.158	0.025	0.025	0.000	0.000	0.000	0.000
11	A	99	LEU	0	-0.037	-0.022	22.565	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	100	GLN	0	-0.075	-0.052	26.100	0.021	0.021	0.000	0.000	0.000	0.000
13	A	101	ASP	-1	-0.861	-0.925	25.804	-0.133	-0.133	0.000	0.000	0.000	0.000
14	A	102	GLY	0	-0.012	-0.019	25.955	0.011	0.011	0.000	0.000	0.000	0.000
15	A	103	PHE	0	-0.059	-0.031	22.460	0.010	0.010	0.000	0.000	0.000	0.000
16	A	104	ALA	0	0.032	0.021	17.986	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	105	ASN	0	0.057	0.037	16.684	0.032	0.032	0.000	0.000	0.000	0.000
18	A	106	LEU	0	-0.020	-0.007	12.167	0.007	0.007	0.000	0.000	0.000	0.000
19	A	107	GLU	-1	-0.826	-0.902	9.960	-0.942	-0.942	0.000	0.000	0.000	0.000
20	A	108	CYS	0	-0.071	-0.025	9.874	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	109	VAL	0	0.060	0.019	4.268	-0.174	-0.123	-0.001	-0.008	-0.042	0.000
22	A	110	ASN	0	0.009	0.007	7.689	0.296	0.296	0.000	0.000	0.000	0.000
23	A	111	ASP	-1	-0.766	-0.880	9.730	-0.316	-0.316	0.000	0.000	0.000	0.000
24	A	112	ASN	0	-0.050	-0.043	12.835	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	113	TYR	0	0.062	0.053	9.602	0.008	0.008	0.000	0.000	0.000	0.000
26	A	114	TRP	0	-0.011	-0.018	15.906	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	115	PHE	0	-0.002	0.006	17.022	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	116	GLY	0	0.050	0.006	21.251	0.010	0.010	0.000	0.000	0.000	0.000
29	A	117	ARG	1	0.874	0.940	23.487	0.042	0.042	0.000	0.000	0.000	0.000
30	A	118	ASP	-1	-0.851	-0.885	24.449	0.015	0.015	0.000	0.000	0.000	0.000
31	A	119	LYS	1	0.934	0.951	22.333	0.010	0.010	0.000	0.000	0.000	0.000
32	A	120	SER	0	-0.021	-0.019	20.551	0.006	0.006	0.000	0.000	0.000	0.000
33	A	121	CYS	0	-0.118	-0.049	19.651	0.010	0.010	0.000	0.000	0.000	0.000
34	A	122	GLU	-1	-0.764	-0.871	13.968	0.001	0.001	0.000	0.000	0.000	0.000
35	A	123	TYR	0	-0.022	-0.023	15.060	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	124	CYS	0	-0.061	-0.015	17.567	0.010	0.010	0.000	0.000	0.000	0.000
37	A	125	PHE	0	0.044	0.019	20.633	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	126	ASP	-1	-0.776	-0.905	22.859	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	127	GLU	-1	-0.822	-0.911	21.986	-0.104	-0.104	0.000	0.000	0.000	0.000
40	A	128	PRO	0	-0.019	-0.014	24.925	0.004	0.004	0.000	0.000	0.000	0.000
41	A	129	LEU	0	-0.007	0.011	26.678	0.005	0.005	0.000	0.000	0.000	0.000
42	A	130	LEU	0	0.031	0.020	25.744	0.005	0.005	0.000	0.000	0.000	0.000
43	A	131	LYS	1	0.804	0.896	26.692	0.049	0.049	0.000	0.000	0.000	0.000
44	A	132	ARG	1	0.930	0.979	30.575	0.064	0.064	0.000	0.000	0.000	0.000
45	A	133	THR	0	-0.040	-0.017	31.511	0.002	0.002	0.000	0.000	0.000	0.000
46	A	134	ASP	-1	-0.777	-0.890	33.974	-0.043	-0.043	0.000	0.000	0.000	0.000
47	A	135	LYS	1	0.875	0.935	32.380	0.091	0.091	0.000	0.000	0.000	0.000
48	A	136	TYR	0	-0.011	-0.012	27.035	0.002	0.002	0.000	0.000	0.000	0.000
49	A	137	ARG	1	0.848	0.899	31.307	0.042	0.042	0.000	0.000	0.000	0.000
50	A	138	THR	0	0.004	-0.003	33.629	0.003	0.003	0.000	0.000	0.000	0.000
51	A	139	TYR	0	0.023	0.050	28.197	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	140	SER	0	0.023	-0.006	28.725	0.009	0.009	0.000	0.000	0.000	0.000
53	A	141	LYS	1	0.873	0.927	27.700	0.002	0.002	0.000	0.000	0.000	0.000
54	A	142	LYS	1	0.938	0.970	21.063	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	143	HIS	0	-0.052	-0.010	25.027	0.008	0.008	0.000	0.000	0.000	0.000
56	A	144	PHE	0	0.023	-0.002	21.118	0.005	0.005	0.000	0.000	0.000	0.000
57	A	145	ARG	1	0.789	0.883	19.851	0.055	0.055	0.000	0.000	0.000	0.000
58	A	146	ILE	0	0.005	0.003	16.955	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	147	PHE	0	-0.043	-0.030	16.237	0.008	0.008	0.000	0.000	0.000	0.000
60	A	148	ARG	1	0.902	0.952	9.724	0.513	0.513	0.000	0.000	0.000	0.000
61	A	149	GLU	-1	-0.809	-0.880	16.835	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	150	VAL	0	0.025	0.020	17.326	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	151	GLY	0	0.017	0.001	18.447	0.014	0.014	0.000	0.000	0.000	0.000
64	A	152	PRO	0	0.008	-0.010	21.139	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	153	LYS	1	0.958	0.990	21.837	0.192	0.192	0.000	0.000	0.000	0.000
66	A	154	ASN	0	-0.021	-0.021	17.649	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	155	SER	0	-0.017	0.002	17.480	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	156	TYR	0	-0.009	-0.005	12.141	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	157	ILE	0	-0.024	-0.004	17.204	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	158	ALA	0	0.054	0.040	18.112	0.014	0.014	0.000	0.000	0.000	0.000
71	A	159	TYR	0	0.008	-0.006	19.316	0.024	0.024	0.000	0.000	0.000	0.000
72	A	160	ILE	0	0.000	0.001	20.493	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	161	GLU	-1	-0.769	-0.857	23.023	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	162	ASP	-1	-0.744	-0.829	24.933	-0.073	-0.073	0.000	0.000	0.000	0.000
75	A	163	HIS	0	-0.001	-0.034	25.846	0.012	0.012	0.000	0.000	0.000	0.000
76	A	164	SER	0	-0.047	-0.024	28.767	0.009	0.009	0.000	0.000	0.000	0.000
77	A	165	GLY	0	-0.012	-0.005	30.506	0.005	0.005	0.000	0.000	0.000	0.000
78	A	166	ASN	0	-0.035	-0.022	33.366	0.001	0.001	0.000	0.000	0.000	0.000
79	A	167	GLY	0	0.061	0.036	32.582	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	168	THR	0	-0.021	-0.022	26.075	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	169	PHE	0	-0.013	-0.014	29.321	0.005	0.005	0.000	0.000	0.000	0.000
82	A	170	VAL	0	0.035	0.008	26.340	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	171	ASN	0	0.022	0.011	27.845	0.000	0.000	0.000	0.000	0.000	0.000
84	A	172	THR	0	0.008	0.013	30.677	0.007	0.007	0.000	0.000	0.000	0.000
85	A	173	GLU	-1	-0.811	-0.864	32.428	-0.105	-0.105	0.000	0.000	0.000	0.000
86	A	174	LEU	0	-0.031	-0.012	32.111	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	175	VAL	0	-0.037	-0.012	27.796	0.000	0.000	0.000	0.000	0.000	0.000
88	A	176	GLY	0	0.021	0.005	31.121	0.005	0.005	0.000	0.000	0.000	0.000
89	A	177	LYS	1	0.820	0.891	31.592	0.032	0.032	0.000	0.000	0.000	0.000
90	A	178	GLY	0	0.001	0.000	30.390	0.003	0.003	0.000	0.000	0.000	0.000
91	A	179	LYS	1	0.900	0.971	30.725	0.049	0.049	0.000	0.000	0.000	0.000
92	A	180	ARG	1	0.806	0.873	23.503	0.078	0.078	0.000	0.000	0.000	0.000
93	A	181	ARG	1	0.814	0.893	26.330	0.127	0.127	0.000	0.000	0.000	0.000
94	A	182	PRO	0	0.058	0.029	24.117	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	183	LEU	0	-0.048	-0.024	20.297	0.013	0.013	0.000	0.000	0.000	0.000
96	A	184	ASN	0	0.030	0.020	22.213	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	185	ASN	0	0.101	0.040	21.235	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	186	ASN	0	-0.049	-0.019	22.288	0.031	0.031	0.000	0.000	0.000	0.000
99	A	187	SER	0	0.012	0.005	23.887	0.027	0.027	0.000	0.000	0.000	0.000
100	A	188	GLU	-1	-0.801	-0.880	24.274	-0.162	-0.162	0.000	0.000	0.000	0.000
101	A	189	ILE	0	-0.013	-0.009	22.131	0.011	0.011	0.000	0.000	0.000	0.000
102	A	190	ALA	0	0.018	0.013	26.293	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	191	LEU	0	0.000	0.009	25.311	0.005	0.005	0.000	0.000	0.000	0.000
104	A	192	SER	0	-0.023	-0.043	29.778	0.000	0.000	0.000	0.000	0.000	0.000
105	A	193	LEU	0	-0.002	-0.007	33.148	0.005	0.005	0.000	0.000	0.000	0.000
106	A	194	SER	0	-0.010	-0.004	33.394	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	195	ARG	1	0.993	0.983	33.457	0.086	0.086	0.000	0.000	0.000	0.000
108	A	196	ASN	0	-0.052	-0.014	30.792	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	197	LYS	1	0.856	0.902	29.150	0.133	0.133	0.000	0.000	0.000	0.000
110	A	198	VAL	0	-0.034	-0.001	24.412	0.004	0.004	0.000	0.000	0.000	0.000
111	A	199	PHE	0	-0.001	-0.004	20.757	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	200	VAL	0	-0.002	0.012	22.534	0.017	0.017	0.000	0.000	0.000	0.000
113	A	201	PHE	0	0.005	-0.003	16.948	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	202	PHE	0	-0.022	-0.022	18.325	0.025	0.025	0.000	0.000	0.000	0.000
115	A	203	ASP	-1	-0.836	-0.896	17.051	-0.481	-0.481	0.000	0.000	0.000	0.000
116	A	204	LEU	0	-0.046	-0.028	12.324	0.018	0.018	0.000	0.000	0.000	0.000
117	A	205	THR	0	-0.057	-0.050	14.903	-0.057	-0.057	0.000	0.000	0.000	0.000
118	A	206	VAL	0	-0.047	-0.028	16.778	0.051	0.051	0.000	0.000	0.000	0.000
119	A	207	ASP	-1	-0.873	-0.953	18.191	-0.369	-0.369	0.000	0.000	0.000	0.000
120	A	208	ASP	-1	-0.751	-0.834	12.846	-0.955	-0.955	0.000	0.000	0.000	0.000
121	A	209	GLN	0	-0.057	-0.036	15.080	0.112	0.112	0.000	0.000	0.000	0.000
122	A	210	SER	0	-0.099	-0.084	10.332	0.013	0.013	0.000	0.000	0.000	0.000
123	A	211	VAL	0	0.024	0.012	12.448	0.045	0.045	0.000	0.000	0.000	0.000
124	A	212	TYR	0	0.039	0.035	14.431	0.087	0.087	0.000	0.000	0.000	0.000
125	A	213	PRO	0	0.070	0.038	15.262	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	214	LYS	1	0.845	0.879	13.298	0.246	0.246	0.000	0.000	0.000	0.000
127	A	215	ALA	0	0.045	0.013	15.929	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	216	LEU	0	0.024	0.034	19.587	0.005	0.005	0.000	0.000	0.000	0.000
129	A	217	ARG	1	0.860	0.929	11.619	0.569	0.569	0.000	0.000	0.000	0.000
130	A	218	ASP	-1	-0.848	-0.885	17.194	-0.262	-0.262	0.000	0.000	0.000	0.000
131	A	219	GLU	-1	-0.831	-0.899	19.775	-0.107	-0.107	0.000	0.000	0.000	0.000
132	A	220	TYR	0	-0.079	-0.068	22.338	0.010	0.010	0.000	0.000	0.000	0.000
133	A	221	ILE	0	-0.044	-0.025	21.242	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	222	MET	0	0.002	0.010	20.331	0.034	0.034	0.000	0.000	0.000	0.000
135	A	223	SER	0	0.023	0.008	21.919	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	224	LYS	1	0.954	0.982	24.183	0.266	0.266	0.000	0.000	0.000	0.000
137	A	225	THR	0	-0.023	-0.031	26.302	0.002	0.002	0.000	0.000	0.000	0.000
138	A	226	LEU	0	-0.004	-0.008	28.233	0.004	0.004	0.000	0.000	0.000	0.000
139	A	227	GLY	0	0.032	0.024	31.087	0.010	0.010	0.000	0.000	0.000	0.000
140	A	228	SER	0	-0.041	-0.024	30.985	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	229	GLY	0	0.040	0.028	32.632	0.007	0.007	0.000	0.000	0.000	0.000
142	A	230	ALA	0	0.031	0.010	34.149	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	231	CYS	0	-0.051	-0.018	31.153	0.004	0.004	0.000	0.000	0.000	0.000
144	A	232	GLY	0	0.067	0.014	29.398	0.002	0.002	0.000	0.000	0.000	0.000
145	A	233	GLU	-1	-0.846	-0.904	24.779	-0.208	-0.208	0.000	0.000	0.000	0.000
146	A	234	VAL	0	-0.007	-0.002	28.696	0.006	0.006	0.000	0.000	0.000	0.000
147	A	235	LYS	1	0.804	0.905	22.470	0.260	0.260	0.000	0.000	0.000	0.000
148	A	236	LEU	0	0.009	0.027	27.713	0.011	0.011	0.000	0.000	0.000	0.000
149	A	237	ALA	0	-0.023	-0.017	25.082	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	238	PHE	0	0.000	-0.007	25.743	0.018	0.018	0.000	0.000	0.000	0.000
151	A	239	GLU	-1	-0.767	-0.858	25.697	-0.133	-0.133	0.000	0.000	0.000	0.000
152	A	240	ARG	1	0.869	0.922	19.143	0.317	0.317	0.000	0.000	0.000	0.000
153	A	241	LYS	1	0.911	0.955	25.026	0.122	0.122	0.000	0.000	0.000	0.000
154	A	242	THR	0	-0.008	-0.019	27.856	0.005	0.005	0.000	0.000	0.000	0.000
155	A	243	CYS	0	-0.039	-0.013	28.920	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	244	LYS	1	0.993	1.013	29.918	0.096	0.096	0.000	0.000	0.000	0.000
157	A	245	LYS	1	0.914	0.964	30.526	0.125	0.125	0.000	0.000	0.000	0.000
158	A	246	VAL	0	-0.051	-0.023	28.243	0.012	0.012	0.000	0.000	0.000	0.000
159	A	247	ALA	0	0.043	0.023	30.196	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	248	ILE	0	-0.008	0.002	24.977	0.009	0.009	0.000	0.000	0.000	0.000
161	A	249	ARG	1	0.841	0.900	27.764	0.083	0.083	0.000	0.000	0.000	0.000
162	A	250	ILE	0	0.010	0.003	23.322	0.002	0.002	0.000	0.000	0.000	0.000
163	A	251	ILE	0	-0.040	-0.017	26.813	0.007	0.007	0.000	0.000	0.000	0.000
164	A	252	SER	0	0.026	0.024	24.951	0.005	0.005	0.000	0.000	0.000	0.000
165	A	253	LYS	1	0.825	0.884	23.952	0.077	0.077	0.000	0.000	0.000	0.000
166	A	254	ARG	1	0.937	0.957	23.212	0.042	0.042	0.000	0.000	0.000	0.000
167	A	255	LYS	1	0.847	0.942	26.413	0.082	0.082	0.000	0.000	0.000	0.000
168	A	256	PHE	0	0.061	0.021	29.645	0.003	0.003	0.000	0.000	0.000	0.000
169	A	257	ALA	0	-0.063	-0.021	27.285	0.006	0.006	0.000	0.000	0.000	0.000
170	A	258	ILE	0	-0.015	0.006	29.241	0.006	0.006	0.000	0.000	0.000	0.000
171	A	259	GLY	0	-0.014	0.004	32.057	0.004	0.004	0.000	0.000	0.000	0.000
172	A	268	LEU	0	0.024	0.011	30.570	0.000	0.000	0.000	0.000	0.000	0.000
173	A	269	ASN	0	-0.022	-0.032	31.874	0.000	0.000	0.000	0.000	0.000	0.000
174	A	270	VAL	0	0.006	0.010	31.158	0.000	0.000	0.000	0.000	0.000	0.000
175	A	271	GLU	-1	-0.885	-0.932	31.136	-0.030	-0.030	0.000	0.000	0.000	0.000
176	A	272	THR	0	0.041	0.002	32.692	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	273	GLU	-1	-0.871	-0.919	36.219	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	274	ILE	0	0.026	0.008	32.129	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	275	GLU	-1	-0.766	-0.873	33.920	-0.048	-0.048	0.000	0.000	0.000	0.000
180	A	276	ILE	0	-0.029	-0.011	36.628	0.001	0.001	0.000	0.000	0.000	0.000
181	A	277	LEU	0	-0.004	-0.006	37.472	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	278	LYS	1	0.829	0.910	32.000	0.058	0.058	0.000	0.000	0.000	0.000
183	A	279	LYS	1	0.803	0.902	37.375	0.039	0.039	0.000	0.000	0.000	0.000
184	A	280	LEU	0	-0.032	0.013	41.302	0.001	0.001	0.000	0.000	0.000	0.000
185	A	281	ASN	0	-0.022	-0.032	42.176	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	282	HIS	0	0.085	0.055	44.575	0.000	0.000	0.000	0.000	0.000	0.000
187	A	283	PRO	0	-0.005	-0.003	45.005	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	284	CYS	0	-0.004	0.007	45.534	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	285	ILE	0	-0.021	-0.006	42.082	0.000	0.000	0.000	0.000	0.000	0.000
190	A	286	ILE	0	-0.022	-0.003	37.406	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	287	LYS	1	0.882	0.938	37.656	0.058	0.058	0.000	0.000	0.000	0.000
192	A	288	ILE	0	-0.005	-0.015	33.109	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	289	LYS	1	0.852	0.930	31.295	0.113	0.113	0.000	0.000	0.000	0.000
194	A	290	ASN	0	-0.028	-0.028	27.359	0.012	0.012	0.000	0.000	0.000	0.000
195	A	291	PHE	0	-0.023	-0.020	28.404	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	292	PHE	0	0.002	0.009	22.918	0.000	0.000	0.000	0.000	0.000	0.000
197	A	293	ASP	-1	-0.843	-0.913	23.767	-0.060	-0.060	0.000	0.000	0.000	0.000
198	A	294	ALA	0	0.017	0.006	18.978	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	295	GLU	-1	-0.878	-0.928	16.445	-0.151	-0.151	0.000	0.000	0.000	0.000
200	A	296	ASP	-1	-0.871	-0.934	20.848	-0.161	-0.161	0.000	0.000	0.000	0.000
201	A	297	TYR	0	-0.006	-0.002	23.537	0.005	0.005	0.000	0.000	0.000	0.000
202	A	298	TYR	0	-0.044	-0.053	20.437	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	299	ILE	0	0.015	-0.001	25.783	0.009	0.009	0.000	0.000	0.000	0.000
204	A	300	VAL	0	-0.028	-0.005	26.982	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	301	LEU	0	0.013	0.007	29.633	0.011	0.011	0.000	0.000	0.000	0.000
206	A	302	GLU	-1	-0.797	-0.888	32.474	-0.085	-0.085	0.000	0.000	0.000	0.000
207	A	303	LEU	0	-0.036	-0.024	32.593	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	304	MET	0	-0.008	0.016	35.629	0.002	0.002	0.000	0.000	0.000	0.000
209	A	305	GLU	-1	-0.845	-0.940	36.401	-0.118	-0.118	0.000	0.000	0.000	0.000
210	A	306	GLY	0	0.007	0.019	39.281	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	307	GLY	0	-0.021	0.009	40.280	0.002	0.002	0.000	0.000	0.000	0.000
212	A	308	GLU	-1	-0.886	-0.951	40.308	-0.079	-0.079	0.000	0.000	0.000	0.000
213	A	309	LEU	0	0.023	0.008	43.483	0.001	0.001	0.000	0.000	0.000	0.000
214	A	310	PHE	0	0.037	0.005	44.999	0.002	0.002	0.000	0.000	0.000	0.000
215	A	311	ASP	-1	-0.810	-0.908	43.278	-0.080	-0.080	0.000	0.000	0.000	0.000
216	A	312	LYS	1	0.712	0.835	44.330	0.076	0.076	0.000	0.000	0.000	0.000
217	A	313	VAL	0	-0.032	-0.004	49.705	0.003	0.003	0.000	0.000	0.000	0.000
218	A	314	VAL	0	-0.024	0.013	47.149	0.002	0.002	0.000	0.000	0.000	0.000
219	A	315	GLY	0	-0.007	-0.018	50.558	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	316	ASN	0	-0.033	-0.022	52.739	0.000	0.000	0.000	0.000	0.000	0.000
221	A	317	LYS	1	0.858	0.952	48.760	0.067	0.067	0.000	0.000	0.000	0.000
222	A	318	ARG	1	0.838	0.884	55.083	0.039	0.039	0.000	0.000	0.000	0.000
223	A	319	LEU	0	0.010	0.010	52.106	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	320	LYS	1	0.880	0.929	56.441	0.049	0.049	0.000	0.000	0.000	0.000
225	A	321	GLU	-1	-0.686	-0.805	58.613	-0.034	-0.034	0.000	0.000	0.000	0.000
226	A	322	ALA	0	0.003	-0.008	60.158	0.000	0.000	0.000	0.000	0.000	0.000
227	A	323	THR	0	-0.005	-0.025	54.039	0.001	0.001	0.000	0.000	0.000	0.000
228	A	324	CYS	0	-0.035	0.005	55.456	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	325	LYS	1	0.807	0.897	56.440	0.033	0.033	0.000	0.000	0.000	0.000
230	A	326	LEU	0	0.012	0.013	53.153	0.000	0.000	0.000	0.000	0.000	0.000
231	A	327	TYR	0	-0.030	-0.043	50.590	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	328	PHE	0	0.053	0.000	52.787	0.000	0.000	0.000	0.000	0.000	0.000
233	A	329	TYR	0	0.023	0.001	55.120	0.002	0.002	0.000	0.000	0.000	0.000
234	A	330	GLN	0	0.026	0.009	50.038	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	331	MET	0	-0.028	0.002	50.141	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	332	LEU	0	-0.015	0.000	51.692	0.001	0.001	0.000	0.000	0.000	0.000
237	A	333	LEU	0	-0.029	-0.010	52.686	0.001	0.001	0.000	0.000	0.000	0.000
238	A	334	ALA	0	0.011	0.012	47.986	0.001	0.001	0.000	0.000	0.000	0.000
239	A	335	VAL	0	0.002	-0.010	49.368	0.000	0.000	0.000	0.000	0.000	0.000
240	A	336	GLN	0	0.071	0.042	51.087	0.001	0.001	0.000	0.000	0.000	0.000
241	A	337	TYR	0	0.031	0.016	45.836	0.000	0.000	0.000	0.000	0.000	0.000
242	A	338	LEU	0	-0.004	-0.009	44.973	0.001	0.001	0.000	0.000	0.000	0.000
243	A	339	HIS	0	-0.062	-0.049	48.815	0.003	0.003	0.000	0.000	0.000	0.000
244	A	340	GLU	-1	-0.968	-0.975	51.954	-0.028	-0.028	0.000	0.000	0.000	0.000
245	A	341	ASN	0	-0.051	-0.023	47.213	0.001	0.001	0.000	0.000	0.000	0.000
246	A	342	GLY	0	-0.015	0.005	47.884	0.000	0.000	0.000	0.000	0.000	0.000
247	A	343	ILE	0	-0.069	-0.033	43.838	0.000	0.000	0.000	0.000	0.000	0.000
248	A	344	ILE	0	-0.017	-0.023	47.911	0.001	0.001	0.000	0.000	0.000	0.000
249	A	345	HIS	0	-0.038	-0.026	44.061	0.002	0.002	0.000	0.000	0.000	0.000
250	A	346	ARG	1	0.863	0.916	46.570	0.034	0.034	0.000	0.000	0.000	0.000
251	A	347	ASP	-1	-0.828	-0.892	44.009	-0.053	-0.053	0.000	0.000	0.000	0.000
252	A	348	LEU	0	0.006	0.024	46.100	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	349	LYS	1	0.807	0.885	43.742	0.060	0.060	0.000	0.000	0.000	0.000
254	A	350	PRO	0	0.023	0.003	46.806	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	351	GLU	-1	-0.736	-0.863	42.820	-0.061	-0.061	0.000	0.000	0.000	0.000
256	A	352	ASN	0	-0.075	-0.043	42.022	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	353	VAL	0	-0.019	-0.001	43.159	0.000	0.000	0.000	0.000	0.000	0.000
258	A	354	LEU	0	-0.015	-0.009	39.421	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	355	LEU	0	0.049	0.006	43.625	0.004	0.004	0.000	0.000	0.000	0.000
260	A	356	SER	0	-0.032	-0.041	42.559	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	357	SER	0	-0.012	-0.012	42.454	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	358	GLN	0	-0.009	-0.026	40.868	0.004	0.004	0.000	0.000	0.000	0.000
263	A	359	GLU	-1	-0.893	-0.923	45.713	-0.062	-0.062	0.000	0.000	0.000	0.000
264	A	360	GLU	-1	-0.769	-0.852	48.984	-0.049	-0.049	0.000	0.000	0.000	0.000
265	A	361	ASP	-1	-0.800	-0.882	51.578	-0.046	-0.046	0.000	0.000	0.000	0.000
266	A	362	CYS	0	-0.026	-0.003	47.393	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	363	LEU	0	0.035	0.020	46.024	0.002	0.002	0.000	0.000	0.000	0.000
268	A	364	ILE	0	-0.019	0.001	46.564	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	365	LYS	1	0.790	0.881	40.904	0.071	0.071	0.000	0.000	0.000	0.000
270	A	366	ILE	0	-0.004	0.014	44.341	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	367	THR	0	0.026	-0.002	38.412	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	368	ASP	-1	-0.829	-0.906	38.028	-0.075	-0.075	0.000	0.000	0.000	0.000
273	A	369	PHE	0	0.032	0.034	40.496	0.002	0.002	0.000	0.000	0.000	0.000
274	A	370	GLY	0	0.051	0.033	40.669	0.004	0.004	0.000	0.000	0.000	0.000
275	A	371	HIS	0	-0.003	-0.017	35.281	0.001	0.001	0.000	0.000	0.000	0.000
276	A	372	SER	0	-0.024	-0.011	37.860	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	373	LYS	1	0.837	0.906	39.853	0.040	0.040	0.000	0.000	0.000	0.000
278	A	374	ILE	0	-0.016	0.000	32.543	0.002	0.002	0.000	0.000	0.000	0.000
279	A	375	LEU	0	-0.037	-0.021	34.181	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	376	GLY	0	-0.035	-0.003	37.002	0.002	0.002	0.000	0.000	0.000	0.000
281	A	388	PRO	0	0.059	0.020	48.982	0.000	0.000	0.000	0.000	0.000	0.000
282	A	389	THR	0	-0.034	-0.032	50.869	0.002	0.002	0.000	0.000	0.000	0.000
283	A	390	TYR	0	-0.011	-0.026	48.079	0.002	0.002	0.000	0.000	0.000	0.000
284	A	391	LEU	0	-0.027	-0.005	49.752	0.001	0.001	0.000	0.000	0.000	0.000
285	A	392	ALA	0	0.038	0.024	53.560	0.001	0.001	0.000	0.000	0.000	0.000
286	A	393	PRO	0	0.016	0.009	56.697	0.000	0.000	0.000	0.000	0.000	0.000
287	A	394	GLU	-1	-0.762	-0.871	57.641	-0.026	-0.026	0.000	0.000	0.000	0.000
288	A	395	VAL	0	-0.047	-0.022	52.640	0.001	0.001	0.000	0.000	0.000	0.000
289	A	396	LEU	0	-0.022	0.006	54.631	0.000	0.000	0.000	0.000	0.000	0.000
290	A	397	VAL	0	-0.037	-0.031	57.429	0.001	0.001	0.000	0.000	0.000	0.000
291	A	398	SER	0	0.006	-0.003	59.124	0.000	0.000	0.000	0.000	0.000	0.000
292	A	399	VAL	0	-0.002	0.010	59.741	0.001	0.001	0.000	0.000	0.000	0.000
293	A	400	GLY	0	0.034	0.016	59.139	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	401	THR	0	-0.015	-0.018	59.704	0.001	0.001	0.000	0.000	0.000	0.000
295	A	402	ALA	0	0.010	0.009	56.753	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	403	GLY	0	0.054	0.030	56.710	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	404	TYR	0	0.040	0.009	57.455	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	405	ASN	0	-0.033	-0.010	52.242	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	406	ARG	1	0.963	0.976	54.321	0.024	0.024	0.000	0.000	0.000	0.000
300	A	407	ALA	0	0.042	0.019	55.363	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	408	VAL	0	0.021	0.021	52.421	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	409	ASP	-1	-0.705	-0.815	50.904	-0.039	-0.039	0.000	0.000	0.000	0.000
303	A	410	CYS	0	-0.065	-0.027	53.345	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	411	TRP	0	0.037	0.026	55.572	0.000	0.000	0.000	0.000	0.000	0.000
305	A	412	SER	0	-0.046	-0.031	51.589	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	413	LEU	0	-0.020	-0.014	52.592	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	414	GLY	0	0.041	0.013	54.675	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	415	VAL	0	-0.031	-0.013	54.165	0.000	0.000	0.000	0.000	0.000	0.000
309	A	416	ILE	0	0.002	0.001	50.405	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	417	LEU	0	-0.015	0.005	53.948	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	418	PHE	0	0.015	-0.002	57.025	0.000	0.000	0.000	0.000	0.000	0.000
312	A	419	ILE	0	0.004	0.023	53.123	0.000	0.000	0.000	0.000	0.000	0.000
313	A	420	CYS	0	-0.072	-0.034	53.952	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	421	LEU	0	0.036	0.006	55.888	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	422	SER	0	-0.050	-0.035	58.838	0.000	0.000	0.000	0.000	0.000	0.000
316	A	423	GLY	0	0.051	0.030	56.136	0.000	0.000	0.000	0.000	0.000	0.000
317	A	424	TYR	0	-0.074	-0.060	56.371	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	425	PRO	0	-0.003	0.000	55.267	0.000	0.000	0.000	0.000	0.000	0.000
319	A	426	PRO	0	-0.001	0.010	56.872	0.001	0.001	0.000	0.000	0.000	0.000
320	A	427	PHE	0	0.037	0.004	57.990	0.002	0.002	0.000	0.000	0.000	0.000
321	A	428	SER	0	-0.028	-0.030	56.965	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	429	GLU	-1	-0.819	-0.895	55.524	-0.031	-0.031	0.000	0.000	0.000	0.000
323	A	430	HIS	0	-0.007	0.003	58.023	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	431	ARG	1	0.953	0.958	57.431	0.035	0.035	0.000	0.000	0.000	0.000
325	A	432	THR	0	-0.020	-0.016	62.621	0.001	0.001	0.000	0.000	0.000	0.000
326	A	433	GLN	0	0.023	0.023	63.711	0.001	0.001	0.000	0.000	0.000	0.000
327	A	434	VAL	0	-0.022	-0.001	63.361	0.000	0.000	0.000	0.000	0.000	0.000
328	A	435	SER	0	0.000	-0.011	59.018	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	436	LEU	0	0.010	-0.008	55.166	0.001	0.001	0.000	0.000	0.000	0.000
330	A	437	LYS	1	0.946	0.970	57.918	0.025	0.025	0.000	0.000	0.000	0.000
331	A	438	ASP	-1	-0.811	-0.859	59.370	-0.024	-0.024	0.000	0.000	0.000	0.000
332	A	439	GLN	0	-0.031	-0.008	60.977	0.000	0.000	0.000	0.000	0.000	0.000
333	A	440	ILE	0	-0.005	0.012	56.677	0.001	0.001	0.000	0.000	0.000	0.000
334	A	441	THR	0	-0.078	-0.071	60.767	0.001	0.001	0.000	0.000	0.000	0.000
335	A	442	SER	0	-0.080	-0.048	63.072	0.001	0.001	0.000	0.000	0.000	0.000
336	A	443	GLY	0	0.021	-0.005	64.069	0.001	0.001	0.000	0.000	0.000	0.000
337	A	444	LYS	1	0.861	0.943	65.110	0.022	0.022	0.000	0.000	0.000	0.000
338	A	445	TYR	0	0.036	0.022	62.997	0.000	0.000	0.000	0.000	0.000	0.000
339	A	446	ASN	0	0.014	-0.001	62.023	0.002	0.002	0.000	0.000	0.000	0.000
340	A	447	PHE	0	-0.006	0.007	64.182	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	448	ILE	0	0.030	0.028	63.285	0.001	0.001	0.000	0.000	0.000	0.000
342	A	449	PRO	0	0.002	0.000	67.026	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	450	GLU	-1	-0.895	-0.971	68.089	-0.030	-0.030	0.000	0.000	0.000	0.000
344	A	451	VAL	0	-0.037	-0.001	62.393	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	452	TRP	0	0.001	-0.015	61.893	0.000	0.000	0.000	0.000	0.000	0.000
346	A	453	ALA	0	-0.015	0.005	66.846	0.000	0.000	0.000	0.000	0.000	0.000
347	A	454	GLU	-1	-0.904	-0.922	64.343	-0.036	-0.036	0.000	0.000	0.000	0.000
348	A	455	VAL	0	-0.055	-0.017	63.998	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	456	SER	0	-0.035	-0.053	66.256	0.002	0.002	0.000	0.000	0.000	0.000
350	A	457	GLU	-1	-0.889	-0.962	67.752	-0.025	-0.025	0.000	0.000	0.000	0.000
351	A	458	LYS	1	0.837	0.915	67.775	0.027	0.027	0.000	0.000	0.000	0.000
352	A	459	ALA	0	0.040	0.034	63.441	0.000	0.000	0.000	0.000	0.000	0.000
353	A	460	LEU	0	0.040	0.019	64.346	0.000	0.000	0.000	0.000	0.000	0.000
354	A	461	ASP	-1	-0.820	-0.889	66.312	-0.024	-0.024	0.000	0.000	0.000	0.000
355	A	462	LEU	0	-0.011	-0.003	61.145	0.000	0.000	0.000	0.000	0.000	0.000
356	A	463	VAL	0	0.044	0.011	60.803	0.000	0.000	0.000	0.000	0.000	0.000
357	A	464	LYS	1	0.909	0.959	62.794	0.026	0.026	0.000	0.000	0.000	0.000
358	A	465	LYS	1	0.786	0.883	64.919	0.025	0.025	0.000	0.000	0.000	0.000
359	A	466	LEU	0	-0.009	0.010	59.012	0.001	0.001	0.000	0.000	0.000	0.000
360	A	467	LEU	0	-0.014	-0.004	59.251	0.000	0.000	0.000	0.000	0.000	0.000
361	A	468	VAL	0	-0.012	0.008	62.309	0.001	0.001	0.000	0.000	0.000	0.000
362	A	469	VAL	0	0.052	0.027	63.235	0.000	0.000	0.000	0.000	0.000	0.000
363	A	470	ASP	-1	-0.805	-0.876	63.212	-0.020	-0.020	0.000	0.000	0.000	0.000
364	A	471	PRO	0	0.025	-0.010	60.791	0.000	0.000	0.000	0.000	0.000	0.000
365	A	472	LYS	1	0.795	0.874	62.630	0.018	0.018	0.000	0.000	0.000	0.000
366	A	473	ALA	0	-0.021	-0.004	65.595	0.001	0.001	0.000	0.000	0.000	0.000
367	A	474	ARG	1	0.650	0.799	58.605	0.027	0.027	0.000	0.000	0.000	0.000
368	A	475	PHE	0	0.029	0.009	62.819	0.000	0.000	0.000	0.000	0.000	0.000
369	A	476	THR	0	0.007	-0.036	60.140	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	477	THR	0	0.029	-0.023	55.151	0.000	0.000	0.000	0.000	0.000	0.000
371	A	478	GLU	-1	-0.936	-0.955	58.561	-0.025	-0.025	0.000	0.000	0.000	0.000
372	A	479	GLU	-1	-0.823	-0.887	61.189	-0.023	-0.023	0.000	0.000	0.000	0.000
373	A	480	ALA	0	-0.005	-0.006	60.032	0.000	0.000	0.000	0.000	0.000	0.000
374	A	481	LEU	0	-0.025	-0.017	57.262	0.000	0.000	0.000	0.000	0.000	0.000
375	A	482	ARG	1	0.884	0.960	61.374	0.026	0.026	0.000	0.000	0.000	0.000
376	A	483	HIS	0	0.002	0.013	64.553	0.000	0.000	0.000	0.000	0.000	0.000
377	A	484	PRO	0	0.010	-0.011	65.910	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	485	TRP	0	-0.025	-0.016	59.237	0.000	0.000	0.000	0.000	0.000	0.000
379	A	486	LEU	0	0.041	0.016	59.361	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	487	GLN	0	-0.111	-0.057	63.068	0.000	0.000	0.000	0.000	0.000	0.000
381	A	488	ASP	-1	-0.806	-0.889	62.851	-0.033	-0.033	0.000	0.000	0.000	0.000
382	A	489	GLU	-1	-0.788	-0.897	62.703	-0.029	-0.029	0.000	0.000	0.000	0.000
383	A	490	ASP	-1	-0.797	-0.870	62.580	-0.033	-0.033	0.000	0.000	0.000	0.000
384	A	491	MET	0	-0.086	-0.024	58.672	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	492	LYS	1	0.858	0.920	57.829	0.030	0.030	0.000	0.000	0.000	0.000
386	A	493	ARG	1	0.759	0.840	58.022	0.031	0.031	0.000	0.000	0.000	0.000
387	A	494	LYS	1	0.880	0.934	55.283	0.043	0.043	0.000	0.000	0.000	0.000
388	A	495	PHE	0	0.000	-0.011	50.681	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	496	GLN	0	-0.043	-0.023	53.023	0.000	0.000	0.000	0.000	0.000	0.000
390	A	497	ASP	-1	-0.847	-0.923	53.546	-0.042	-0.042	0.000	0.000	0.000	0.000
391	A	498	LEU	0	-0.027	-0.021	49.952	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	499	LEU	0	-0.087	-0.042	48.880	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	500	SER	0	-0.086	-0.031	49.028	0.000	0.000	0.000	0.000	0.000	0.000
394	A	501	GLU	-1	-1.039	-1.004	45.527	-0.059	-0.059	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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