FMO DATABASE

FMODB ID: 94N72

Calculation Name: 3TJ0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TJ0

Chain ID: A

ChEMBL ID:

UniProt ID: C4LQ26

Base Structure: X-ray

Registration Date: 2023-06-21

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	458
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8078529.31297
FMO2-HF: Nuclear repulsion	7898001.925945
FMO2-HF: Total energy	-180527.387026
FMO2-MP2: Total energy	-181039.322507

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:73:THR)

Summations of interaction energy for fragment #1(A:73: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.
-10.191	-8.543	6.587	-3.537	-4.699	0.016

Interaction energy analysis for fragmet #1(A:73:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.042

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	75	ILE	0	0.011	0.005	1.893	0.279	1.125	6.578	-3.269	-4.155	0.014
4	A	76	LYS	1	0.968	0.990	3.959	-6.718	-5.916	0.009	-0.268	-0.544	0.002
5	A	77	LYS	1	1.047	1.025	5.795	1.533	1.533	0.000	0.000	0.000	0.000
6	A	78	SER	0	-0.014	-0.002	7.186	-0.287	-0.287	0.000	0.000	0.000	0.000
7	A	79	VAL	0	-0.036	-0.032	8.263	-0.149	-0.149	0.000	0.000	0.000	0.000
8	A	80	TYR	0	0.020	0.000	9.932	-0.106	-0.106	0.000	0.000	0.000	0.000
9	A	81	ASN	0	0.036	0.002	11.800	-0.091	-0.091	0.000	0.000	0.000	0.000
10	A	82	MET	0	-0.040	0.014	13.310	-0.065	-0.065	0.000	0.000	0.000	0.000
11	A	83	VAL	0	0.008	-0.021	14.089	-0.054	-0.054	0.000	0.000	0.000	0.000
12	A	84	VAL	0	0.052	0.027	15.871	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	85	LYS	1	0.906	0.966	16.946	-0.047	-0.047	0.000	0.000	0.000	0.000
14	A	86	LEU	0	-0.057	-0.024	18.330	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	87	GLY	0	0.019	0.008	20.750	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	88	GLU	-1	-0.923	-0.963	21.323	0.029	0.029	0.000	0.000	0.000	0.000
17	A	89	PHE	0	0.008	-0.014	23.864	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	90	TYR	0	-0.031	-0.037	25.330	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	91	ASN	0	0.046	0.013	26.679	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	92	GLN	0	0.017	0.007	27.233	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	93	MET	0	-0.051	-0.010	29.624	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	94	MET	0	-0.060	-0.036	30.799	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	95	VAL	0	0.016	0.014	32.274	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	96	LYS	1	0.921	0.964	34.361	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	97	ALA	0	-0.062	-0.026	35.831	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	98	GLY	0	0.009	0.025	37.310	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	99	LEU	0	-0.075	-0.031	35.545	0.001	0.001	0.000	0.000	0.000	0.000
28	A	100	ASN	0	0.039	0.018	34.979	0.007	0.007	0.000	0.000	0.000	0.000
29	A	101	ASP	-1	-0.756	-0.872	34.624	0.088	0.088	0.000	0.000	0.000	0.000
30	A	102	ASP	-1	-0.817	-0.924	31.979	0.106	0.106	0.000	0.000	0.000	0.000
31	A	103	MET	0	-0.049	-0.013	33.141	0.014	0.014	0.000	0.000	0.000	0.000
32	A	104	GLU	-1	-0.855	-0.950	35.099	0.094	0.094	0.000	0.000	0.000	0.000
33	A	105	ARG	1	0.818	0.910	30.178	-0.082	-0.082	0.000	0.000	0.000	0.000
34	A	106	ASN	0	0.082	0.029	29.336	0.023	0.023	0.000	0.000	0.000	0.000
35	A	107	LEU	0	-0.034	0.013	30.262	0.018	0.018	0.000	0.000	0.000	0.000
36	A	108	ILE	0	-0.025	-0.020	28.593	0.007	0.007	0.000	0.000	0.000	0.000
37	A	109	GLN	0	-0.013	-0.031	30.491	0.009	0.009	0.000	0.000	0.000	0.000
38	A	110	ASN	0	0.063	0.018	32.664	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	111	ALA	0	0.029	0.027	27.415	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	112	HIS	1	0.872	0.926	28.001	-0.236	-0.236	0.000	0.000	0.000	0.000
41	A	113	ALA	0	-0.004	0.019	30.469	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	114	VAL	0	0.072	0.023	28.611	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	115	GLU	-1	-0.844	-0.931	25.600	0.275	0.275	0.000	0.000	0.000	0.000
44	A	116	ARG	1	0.912	0.947	28.754	-0.159	-0.159	0.000	0.000	0.000	0.000
45	A	117	ILE	0	-0.077	-0.031	31.824	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	118	LEU	0	0.031	0.042	25.245	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	119	LEU	0	-0.014	-0.009	25.442	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	120	ALA	0	-0.033	-0.019	29.134	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	121	ALA	0	-0.013	0.000	31.898	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	122	THR	0	-0.070	-0.023	27.204	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	123	ASP	-1	-0.957	-0.982	29.689	0.145	0.145	0.000	0.000	0.000	0.000
52	A	124	ASP	-1	-0.957	-0.953	31.792	0.097	0.097	0.000	0.000	0.000	0.000
53	A	125	LYS	1	0.976	0.993	35.169	-0.104	-0.104	0.000	0.000	0.000	0.000
54	A	126	LYS	1	0.977	0.977	37.780	-0.084	-0.084	0.000	0.000	0.000	0.000
55	A	147	HIS	0	0.058	0.008	44.953	0.005	0.005	0.000	0.000	0.000	0.000
56	A	148	ASN	0	-0.051	-0.028	41.049	0.000	0.000	0.000	0.000	0.000	0.000
57	A	149	LYS	1	1.032	1.039	39.777	-0.056	-0.056	0.000	0.000	0.000	0.000
58	A	150	THR	0	-0.065	-0.029	35.005	0.003	0.003	0.000	0.000	0.000	0.000
59	A	151	GLY	0	0.063	0.017	37.757	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	152	GLY	0	-0.043	-0.028	37.033	0.008	0.008	0.000	0.000	0.000	0.000
61	A	153	THR	0	-0.029	-0.010	38.111	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	154	PHE	0	-0.005	0.002	34.064	0.009	0.009	0.000	0.000	0.000	0.000
63	A	155	TYR	0	0.038	-0.005	37.279	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	156	LYS	1	0.990	1.008	38.308	-0.062	-0.062	0.000	0.000	0.000	0.000
65	A	157	MET	0	-0.004	-0.001	39.744	0.002	0.002	0.000	0.000	0.000	0.000
66	A	158	VAL	0	-0.039	-0.017	41.663	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	159	ARG	1	0.981	0.975	42.520	-0.061	-0.061	0.000	0.000	0.000	0.000
68	A	160	ASP	-1	-0.848	-0.940	46.316	0.067	0.067	0.000	0.000	0.000	0.000
69	A	161	ASP	-1	-0.924	-0.965	47.766	0.048	0.048	0.000	0.000	0.000	0.000
70	A	162	LYS	1	0.931	0.979	47.608	-0.059	-0.059	0.000	0.000	0.000	0.000
71	A	163	THR	0	-0.093	-0.037	44.310	0.001	0.001	0.000	0.000	0.000	0.000
72	A	164	ILE	0	0.027	0.030	40.203	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	165	TYR	0	-0.040	0.009	43.295	0.004	0.004	0.000	0.000	0.000	0.000
74	A	166	PHE	0	0.019	-0.005	37.308	0.000	0.000	0.000	0.000	0.000	0.000
75	A	167	SER	0	0.012	0.015	42.277	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	168	PRO	0	-0.026	0.008	42.069	0.003	0.003	0.000	0.000	0.000	0.000
77	A	169	ILE	0	0.008	-0.002	41.033	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	170	ARG	1	0.861	0.935	40.863	-0.096	-0.096	0.000	0.000	0.000	0.000
79	A	171	ILE	0	0.100	0.077	37.866	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	172	THR	0	-0.081	-0.073	40.142	0.005	0.005	0.000	0.000	0.000	0.000
81	A	173	PHE	0	0.048	0.026	34.899	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	174	LEU	0	0.042	0.014	37.665	0.001	0.001	0.000	0.000	0.000	0.000
83	A	175	LYS	1	0.925	0.949	35.150	-0.086	-0.086	0.000	0.000	0.000	0.000
84	A	176	GLU	-1	-0.822	-0.911	33.991	0.056	0.056	0.000	0.000	0.000	0.000
85	A	177	GLU	-1	-0.884	-0.930	34.042	0.043	0.043	0.000	0.000	0.000	0.000
86	A	178	VAL	0	-0.010	-0.013	30.623	0.000	0.000	0.000	0.000	0.000	0.000
87	A	179	LYS	1	0.926	0.965	30.079	-0.071	-0.071	0.000	0.000	0.000	0.000
88	A	180	THR	0	0.009	-0.015	29.160	0.002	0.002	0.000	0.000	0.000	0.000
89	A	181	MET	0	-0.016	0.009	29.090	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	182	TYR	0	-0.007	-0.035	21.656	0.007	0.007	0.000	0.000	0.000	0.000
91	A	183	LYS	1	0.898	0.948	22.606	-0.086	-0.086	0.000	0.000	0.000	0.000
92	A	184	THR	0	-0.012	0.007	24.412	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	185	THR	0	0.009	0.018	23.724	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	186	MET	0	-0.023	0.013	18.491	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	187	GLY	0	0.056	0.018	19.633	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	188	SER	0	0.013	-0.015	16.092	0.010	0.010	0.000	0.000	0.000	0.000
97	A	189	ASP	-1	-0.868	-0.913	14.391	0.193	0.193	0.000	0.000	0.000	0.000
98	A	190	GLY	0	-0.071	-0.055	17.262	0.050	0.050	0.000	0.000	0.000	0.000
99	A	191	PHE	0	0.045	0.029	19.366	0.027	0.027	0.000	0.000	0.000	0.000
100	A	192	SER	0	0.039	0.006	14.626	0.001	0.001	0.000	0.000	0.000	0.000
101	A	193	GLY	0	0.097	0.057	17.313	0.064	0.064	0.000	0.000	0.000	0.000
102	A	194	LEU	0	-0.010	-0.007	19.104	0.016	0.016	0.000	0.000	0.000	0.000
103	A	195	ASN	0	-0.051	-0.047	18.741	0.009	0.009	0.000	0.000	0.000	0.000
104	A	196	HIS	0	0.060	0.037	15.753	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	197	ILE	0	0.076	0.033	18.927	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	198	MET	0	-0.054	-0.033	22.361	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	199	ILE	0	-0.025	-0.007	17.990	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	200	GLY	0	0.065	0.036	21.954	0.006	0.006	0.000	0.000	0.000	0.000
109	A	201	HIS	0	-0.037	-0.025	23.060	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	202	SER	0	-0.028	0.003	24.922	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	203	GLN	0	0.012	0.013	20.615	0.015	0.015	0.000	0.000	0.000	0.000
112	A	204	MET	0	0.008	0.016	25.326	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	205	ASN	0	-0.124	-0.091	28.062	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	206	ASP	-1	-0.835	-0.915	27.057	0.302	0.302	0.000	0.000	0.000	0.000
115	A	207	VAL	0	0.020	0.009	28.156	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	208	CYS	0	-0.114	-0.055	30.886	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	209	PHE	0	-0.061	-0.030	33.475	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	210	GLN	0	0.084	0.060	34.457	0.018	0.018	0.000	0.000	0.000	0.000
119	A	211	ARG	1	0.930	0.954	33.548	-0.204	-0.204	0.000	0.000	0.000	0.000
120	A	212	SER	0	0.102	0.037	36.766	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	213	LYS	1	1.004	0.990	39.321	-0.123	-0.123	0.000	0.000	0.000	0.000
122	A	214	ALA	0	-0.080	-0.047	37.261	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	215	LEU	0	0.022	0.013	35.465	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	216	LYS	1	0.983	1.019	38.941	-0.129	-0.129	0.000	0.000	0.000	0.000
125	A	217	ARG	1	0.907	0.971	40.433	-0.141	-0.141	0.000	0.000	0.000	0.000
126	A	218	VAL	0	-0.070	-0.016	37.821	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	219	GLY	0	-0.039	-0.025	40.881	0.001	0.001	0.000	0.000	0.000	0.000
128	A	220	LEU	0	0.077	0.044	36.654	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	221	ASP	-1	-0.883	-0.948	40.325	0.137	0.137	0.000	0.000	0.000	0.000
130	A	222	PRO	0	-0.084	-0.043	39.654	0.006	0.006	0.000	0.000	0.000	0.000
131	A	223	SER	0	0.027	0.017	38.255	0.007	0.007	0.000	0.000	0.000	0.000
132	A	224	LEU	0	0.118	0.041	34.969	0.001	0.001	0.000	0.000	0.000	0.000
133	A	225	ILE	0	-0.015	0.010	33.220	0.012	0.012	0.000	0.000	0.000	0.000
134	A	226	SER	0	0.013	0.019	30.267	0.008	0.008	0.000	0.000	0.000	0.000
135	A	227	THR	0	-0.009	-0.018	29.029	0.021	0.021	0.000	0.000	0.000	0.000
136	A	228	PHE	0	-0.058	-0.051	29.787	0.000	0.000	0.000	0.000	0.000	0.000
137	A	229	ALA	0	0.031	0.037	26.110	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	230	GLY	0	0.122	0.047	25.950	0.006	0.006	0.000	0.000	0.000	0.000
139	A	231	SER	0	-0.026	-0.015	26.964	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	232	THR	0	-0.067	-0.044	29.620	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	233	ILE	0	-0.009	0.019	23.237	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	234	PRO	0	0.030	0.012	27.062	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	235	ARG	1	0.998	0.986	27.034	-0.143	-0.143	0.000	0.000	0.000	0.000
144	A	236	ARG	1	0.882	0.927	26.326	-0.171	-0.171	0.000	0.000	0.000	0.000
145	A	237	SER	0	-0.005	0.033	22.181	0.008	0.008	0.000	0.000	0.000	0.000
146	A	238	GLY	0	0.075	0.046	21.468	0.027	0.027	0.000	0.000	0.000	0.000
147	A	239	ALA	0	-0.020	-0.030	19.433	0.017	0.017	0.000	0.000	0.000	0.000
148	A	240	THR	0	0.003	0.008	16.782	0.061	0.061	0.000	0.000	0.000	0.000
149	A	241	GLY	0	0.078	0.001	18.498	0.043	0.043	0.000	0.000	0.000	0.000
150	A	242	VAL	0	-0.052	-0.024	21.633	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	243	ALA	0	0.024	0.013	17.833	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	244	ILE	0	0.019	0.007	19.275	0.023	0.023	0.000	0.000	0.000	0.000
153	A	245	LYS	1	0.786	0.920	21.443	-0.299	-0.299	0.000	0.000	0.000	0.000
154	A	246	GLY	0	0.027	0.023	24.584	0.021	0.021	0.000	0.000	0.000	0.000
155	A	247	GLY	0	0.035	-0.010	26.804	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	248	GLY	0	0.068	0.021	28.605	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	249	THR	0	-0.081	-0.044	28.599	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	250	LEU	0	0.008	0.007	25.908	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	251	VAL	0	0.050	0.040	30.297	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	252	ALA	0	-0.006	-0.006	33.507	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	253	GLU	-1	-0.912	-0.965	29.966	0.224	0.224	0.000	0.000	0.000	0.000
162	A	254	ALA	0	0.058	0.028	33.547	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	255	ILE	0	0.060	0.034	35.104	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	256	ARG	1	0.861	0.924	34.812	-0.178	-0.178	0.000	0.000	0.000	0.000
165	A	257	PHE	0	-0.041	-0.015	36.555	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	258	ILE	0	0.052	0.015	38.152	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	259	GLY	0	0.021	0.020	40.873	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	260	ARG	1	0.899	0.936	40.169	-0.123	-0.123	0.000	0.000	0.000	0.000
169	A	261	ALA	0	0.009	0.013	41.614	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	262	MET	0	-0.062	-0.040	43.667	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	263	ALA	0	-0.019	0.014	46.751	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	264	ASP	-1	-0.818	-0.910	45.817	0.071	0.071	0.000	0.000	0.000	0.000
173	A	265	ARG	1	0.929	0.977	45.413	-0.076	-0.076	0.000	0.000	0.000	0.000
174	A	266	GLY	0	-0.009	-0.012	45.492	0.000	0.000	0.000	0.000	0.000	0.000
175	A	267	LEU	0	-0.006	-0.006	40.619	0.002	0.002	0.000	0.000	0.000	0.000
176	A	268	LEU	0	-0.041	-0.028	40.271	0.004	0.004	0.000	0.000	0.000	0.000
177	A	269	ARG	1	0.933	0.966	40.932	-0.053	-0.053	0.000	0.000	0.000	0.000
178	A	270	ASP	-1	-0.780	-0.889	38.934	0.082	0.082	0.000	0.000	0.000	0.000
179	A	271	ILE	0	0.008	0.001	35.886	0.000	0.000	0.000	0.000	0.000	0.000
180	A	272	LYS	1	0.949	0.967	31.953	-0.092	-0.092	0.000	0.000	0.000	0.000
181	A	273	ALA	0	-0.045	-0.039	34.041	0.011	0.011	0.000	0.000	0.000	0.000
182	A	274	LYS	1	0.960	1.020	35.402	-0.088	-0.088	0.000	0.000	0.000	0.000
183	A	275	THR	0	0.041	0.022	31.224	0.010	0.010	0.000	0.000	0.000	0.000
184	A	276	ALA	0	-0.076	-0.039	30.546	0.014	0.014	0.000	0.000	0.000	0.000
185	A	277	TYR	0	0.018	0.004	31.085	0.015	0.015	0.000	0.000	0.000	0.000
186	A	278	GLU	-1	-0.829	-0.934	32.209	0.141	0.141	0.000	0.000	0.000	0.000
187	A	279	LYS	1	0.906	0.962	22.905	-0.247	-0.247	0.000	0.000	0.000	0.000
188	A	280	ILE	0	-0.063	-0.034	27.617	0.024	0.024	0.000	0.000	0.000	0.000
189	A	281	LEU	0	0.048	0.014	28.990	0.019	0.019	0.000	0.000	0.000	0.000
190	A	282	LEU	0	0.007	0.027	25.537	0.006	0.006	0.000	0.000	0.000	0.000
191	A	283	ASN	0	-0.082	-0.027	24.068	0.039	0.039	0.000	0.000	0.000	0.000
192	A	284	LEU	0	0.026	-0.008	24.926	0.032	0.032	0.000	0.000	0.000	0.000
193	A	285	LYS	1	0.898	0.928	27.507	-0.197	-0.197	0.000	0.000	0.000	0.000
194	A	286	ASN	0	-0.033	-0.017	21.901	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	287	LYS	1	0.762	0.872	22.017	-0.401	-0.401	0.000	0.000	0.000	0.000
196	A	288	CYS	0	-0.036	0.008	23.699	0.012	0.012	0.000	0.000	0.000	0.000
197	A	289	SER	0	0.066	0.038	24.348	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	290	ALA	0	0.052	0.023	25.760	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	291	PRO	0	0.047	0.010	29.281	0.000	0.000	0.000	0.000	0.000	0.000
200	A	292	GLN	0	0.081	0.028	30.956	0.006	0.006	0.000	0.000	0.000	0.000
201	A	293	GLN	0	-0.031	-0.030	29.779	0.006	0.006	0.000	0.000	0.000	0.000
202	A	294	LYS	1	0.826	0.923	24.908	-0.276	-0.276	0.000	0.000	0.000	0.000
203	A	295	ALA	0	0.045	0.022	31.082	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	296	LEU	0	0.002	0.004	34.589	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	297	VAL	0	-0.014	-0.012	30.861	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	298	ASP	-1	-0.795	-0.898	32.401	0.162	0.162	0.000	0.000	0.000	0.000
207	A	299	GLN	0	-0.026	-0.006	34.326	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	300	VAL	0	-0.062	-0.039	35.783	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	301	ILE	0	-0.075	-0.031	31.542	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	302	GLY	0	-0.029	-0.001	36.015	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	303	SER	0	-0.003	0.017	38.834	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	304	ARG	1	0.953	0.975	40.350	-0.066	-0.066	0.000	0.000	0.000	0.000
213	A	305	ASN	0	-0.065	-0.046	41.957	0.001	0.001	0.000	0.000	0.000	0.000
214	A	306	PRO	0	0.036	0.024	40.284	0.000	0.000	0.000	0.000	0.000	0.000
215	A	307	GLY	0	0.016	0.001	42.594	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	308	ILE	0	0.026	-0.006	43.682	0.006	0.006	0.000	0.000	0.000	0.000
217	A	309	ALA	0	0.039	0.017	44.684	0.004	0.004	0.000	0.000	0.000	0.000
218	A	310	ASP	-1	-0.749	-0.869	39.964	0.117	0.117	0.000	0.000	0.000	0.000
219	A	311	ILE	0	-0.061	-0.038	40.263	0.009	0.009	0.000	0.000	0.000	0.000
220	A	312	GLU	-1	-0.956	-0.965	41.026	0.108	0.108	0.000	0.000	0.000	0.000
221	A	313	ASP	-1	-0.807	-0.907	39.261	0.126	0.126	0.000	0.000	0.000	0.000
222	A	314	LEU	0	-0.018	-0.027	35.022	0.012	0.012	0.000	0.000	0.000	0.000
223	A	315	THR	0	-0.050	-0.032	36.788	0.012	0.012	0.000	0.000	0.000	0.000
224	A	316	LEU	0	-0.026	-0.014	38.536	0.006	0.006	0.000	0.000	0.000	0.000
225	A	317	LEU	0	0.044	0.025	32.083	0.008	0.008	0.000	0.000	0.000	0.000
226	A	318	ALA	0	-0.014	-0.021	33.840	0.013	0.013	0.000	0.000	0.000	0.000
227	A	319	ARG	1	0.920	0.958	34.317	-0.128	-0.128	0.000	0.000	0.000	0.000
228	A	320	SER	0	0.052	0.002	34.591	0.005	0.005	0.000	0.000	0.000	0.000
229	A	321	MET	0	-0.115	-0.020	30.262	0.016	0.016	0.000	0.000	0.000	0.000
230	A	322	VAL	0	-0.032	-0.011	30.547	0.018	0.018	0.000	0.000	0.000	0.000
231	A	323	VAL	0	-0.054	-0.014	32.377	0.006	0.006	0.000	0.000	0.000	0.000
232	A	324	VAL	0	-0.024	-0.015	28.566	0.005	0.005	0.000	0.000	0.000	0.000
233	A	325	ARG	1	0.928	0.977	26.573	-0.276	-0.276	0.000	0.000	0.000	0.000
234	A	326	PRO	0	-0.023	-0.007	25.400	0.013	0.013	0.000	0.000	0.000	0.000
235	A	327	SER	0	-0.035	-0.021	19.871	0.031	0.031	0.000	0.000	0.000	0.000
236	A	328	VAL	0	-0.063	-0.018	21.308	0.004	0.004	0.000	0.000	0.000	0.000
237	A	329	ALA	0	-0.043	-0.035	16.667	0.054	0.054	0.000	0.000	0.000	0.000
238	A	330	SER	0	0.064	0.036	17.453	-0.069	-0.069	0.000	0.000	0.000	0.000
239	A	331	LYS	1	0.908	0.944	13.110	-0.958	-0.958	0.000	0.000	0.000	0.000
240	A	332	VAL	0	0.047	0.042	15.956	-0.089	-0.089	0.000	0.000	0.000	0.000
241	A	333	VAL	0	-0.086	-0.029	16.866	0.058	0.058	0.000	0.000	0.000	0.000
242	A	334	LEU	0	0.002	-0.008	19.205	-0.057	-0.057	0.000	0.000	0.000	0.000
243	A	335	PRO	0	-0.015	0.001	21.566	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	336	ILE	0	0.036	0.002	21.958	0.006	0.006	0.000	0.000	0.000	0.000
245	A	337	SER	0	-0.028	-0.009	23.584	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	338	ILE	0	0.020	0.001	21.408	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	339	TYR	0	-0.011	-0.005	17.784	0.017	0.017	0.000	0.000	0.000	0.000
248	A	340	ALA	0	0.016	0.007	20.900	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	341	LYS	1	0.826	0.933	23.379	-0.157	-0.157	0.000	0.000	0.000	0.000
250	A	342	ILE	0	-0.016	0.006	16.659	0.002	0.002	0.000	0.000	0.000	0.000
251	A	343	PRO	0	0.029	0.003	19.894	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	344	GLN	0	-0.003	-0.017	21.296	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	345	LEU	0	-0.041	-0.005	20.204	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	346	GLY	0	0.028	0.029	21.325	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	347	PHE	0	-0.064	-0.018	18.911	-0.032	-0.032	0.000	0.000	0.000	0.000
256	A	348	ASN	0	-0.038	-0.035	14.026	0.035	0.035	0.000	0.000	0.000	0.000
257	A	349	VAL	0	0.038	0.036	10.128	-0.074	-0.074	0.000	0.000	0.000	0.000
258	A	350	GLU	-1	-0.944	-0.973	11.017	-0.244	-0.244	0.000	0.000	0.000	0.000
259	A	351	GLU	-1	-0.964	-1.007	6.172	0.489	0.489	0.000	0.000	0.000	0.000
260	A	352	TYR	0	0.012	0.001	8.411	-0.101	-0.101	0.000	0.000	0.000	0.000
261	A	353	SER	0	0.019	0.009	8.086	0.734	0.734	0.000	0.000	0.000	0.000
262	A	354	MET	0	0.018	0.021	9.699	-0.327	-0.327	0.000	0.000	0.000	0.000
263	A	355	VAL	0	-0.047	-0.025	9.231	-0.190	-0.190	0.000	0.000	0.000	0.000
264	A	356	GLY	0	-0.025	-0.026	10.673	-0.019	-0.019	0.000	0.000	0.000	0.000
265	A	357	TYR	0	0.030	-0.008	11.714	-0.083	-0.083	0.000	0.000	0.000	0.000
266	A	358	GLU	-1	-0.862	-0.925	9.054	1.652	1.652	0.000	0.000	0.000	0.000
267	A	359	ALA	0	0.010	0.007	12.620	-0.168	-0.168	0.000	0.000	0.000	0.000
268	A	360	MET	0	-0.055	-0.010	15.132	-0.155	-0.155	0.000	0.000	0.000	0.000
269	A	361	ALA	0	0.017	0.003	16.018	-0.090	-0.090	0.000	0.000	0.000	0.000
270	A	362	LEU	0	-0.005	0.006	16.918	-0.070	-0.070	0.000	0.000	0.000	0.000
271	A	363	TYR	0	-0.044	-0.034	18.590	-0.064	-0.064	0.000	0.000	0.000	0.000
272	A	364	ASN	0	0.048	0.001	21.204	-0.055	-0.055	0.000	0.000	0.000	0.000
273	A	365	MET	0	0.031	0.026	20.779	-0.034	-0.034	0.000	0.000	0.000	0.000
274	A	366	ALA	0	0.003	0.034	22.956	-0.030	-0.030	0.000	0.000	0.000	0.000
275	A	367	THR	0	0.012	-0.022	24.455	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	368	PRO	0	-0.027	0.000	26.191	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	369	VAL	0	0.059	0.033	28.955	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	370	SER	0	-0.027	-0.023	32.638	0.005	0.005	0.000	0.000	0.000	0.000
279	A	371	ILE	0	-0.007	0.001	34.298	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	372	LEU	0	-0.061	-0.038	37.594	0.011	0.011	0.000	0.000	0.000	0.000
281	A	373	ARG	1	0.800	0.898	38.846	-0.142	-0.142	0.000	0.000	0.000	0.000
282	A	374	MET	0	0.073	0.034	43.008	0.000	0.000	0.000	0.000	0.000	0.000
283	A	375	GLY	0	-0.048	-0.024	44.581	0.005	0.005	0.000	0.000	0.000	0.000
284	A	376	ASP	-1	-0.778	-0.908	39.473	0.148	0.148	0.000	0.000	0.000	0.000
285	A	377	ASP	-1	-0.819	-0.906	40.373	0.137	0.137	0.000	0.000	0.000	0.000
286	A	378	ALA	0	0.061	0.025	37.713	0.010	0.010	0.000	0.000	0.000	0.000
287	A	379	LYS	1	0.945	0.991	34.232	-0.166	-0.166	0.000	0.000	0.000	0.000
288	A	380	ASP	-1	-0.763	-0.896	34.867	0.175	0.175	0.000	0.000	0.000	0.000
289	A	381	LYS	1	0.749	0.881	34.646	-0.148	-0.148	0.000	0.000	0.000	0.000
290	A	382	SER	0	0.025	-0.021	31.579	0.014	0.014	0.000	0.000	0.000	0.000
291	A	383	GLN	0	0.000	0.009	30.319	0.015	0.015	0.000	0.000	0.000	0.000
292	A	384	LEU	0	-0.016	-0.010	30.013	0.021	0.021	0.000	0.000	0.000	0.000
293	A	385	PHE	0	0.032	0.026	25.863	0.019	0.019	0.000	0.000	0.000	0.000
294	A	386	PHE	0	0.018	0.020	23.824	0.026	0.026	0.000	0.000	0.000	0.000
295	A	387	MET	0	0.009	0.000	25.028	0.027	0.027	0.000	0.000	0.000	0.000
296	A	388	SER	0	-0.061	-0.046	25.450	0.017	0.017	0.000	0.000	0.000	0.000
297	A	389	CYS	0	-0.039	-0.002	22.049	0.023	0.023	0.000	0.000	0.000	0.000
298	A	390	PHE	0	-0.030	-0.033	19.175	0.070	0.070	0.000	0.000	0.000	0.000
299	A	391	GLY	0	0.006	0.013	21.641	0.023	0.023	0.000	0.000	0.000	0.000
300	A	392	ALA	0	-0.025	-0.012	23.503	0.000	0.000	0.000	0.000	0.000	0.000
301	A	393	ALA	0	-0.023	-0.012	25.188	-0.024	-0.024	0.000	0.000	0.000	0.000
302	A	394	TYR	0	-0.082	-0.057	27.370	-0.024	-0.024	0.000	0.000	0.000	0.000
303	A	395	GLU	-1	-0.858	-0.904	23.772	0.401	0.401	0.000	0.000	0.000	0.000
304	A	396	ASP	-1	-0.856	-0.922	26.915	0.228	0.228	0.000	0.000	0.000	0.000
305	A	397	LEU	0	0.003	-0.018	28.489	0.013	0.013	0.000	0.000	0.000	0.000
306	A	398	ARG	1	0.850	0.923	30.723	-0.194	-0.194	0.000	0.000	0.000	0.000
307	A	399	VAL	0	0.034	0.015	24.369	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	400	LEU	0	0.016	0.009	24.875	0.014	0.014	0.000	0.000	0.000	0.000
309	A	401	SER	0	0.012	-0.012	27.139	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	402	ALA	0	-0.053	-0.011	27.467	-0.014	-0.014	0.000	0.000	0.000	0.000
311	A	403	LEU	0	0.002	0.012	22.001	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	404	THR	0	0.020	-0.012	25.545	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	405	GLY	0	0.019	0.030	27.581	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	406	THR	0	-0.017	-0.021	30.572	-0.027	-0.027	0.000	0.000	0.000	0.000
315	A	407	GLU	-1	-0.993	-0.994	32.193	0.172	0.172	0.000	0.000	0.000	0.000
316	A	408	PHE	0	-0.066	-0.020	28.165	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	409	LYS	1	0.942	0.975	33.691	-0.158	-0.158	0.000	0.000	0.000	0.000
318	A	410	PRO	0	0.073	0.022	35.582	0.010	0.010	0.000	0.000	0.000	0.000
319	A	411	ARG	1	0.885	0.951	35.849	-0.183	-0.183	0.000	0.000	0.000	0.000
320	A	412	SER	0	-0.035	-0.024	37.778	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	413	ALA	0	0.041	0.024	39.902	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	414	LEU	0	-0.065	-0.031	34.788	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	415	LYS	1	0.952	0.990	39.410	-0.127	-0.127	0.000	0.000	0.000	0.000
324	A	416	CYS	0	0.022	0.014	36.997	0.002	0.002	0.000	0.000	0.000	0.000
325	A	417	LYS	1	0.912	0.972	39.706	-0.114	-0.114	0.000	0.000	0.000	0.000
326	A	418	GLY	0	0.030	0.011	36.043	0.008	0.008	0.000	0.000	0.000	0.000
327	A	419	PHE	0	0.040	0.006	31.266	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	420	HIS	0	-0.017	0.004	34.986	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	421	VAL	0	0.044	0.029	36.630	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	422	PRO	0	-0.082	-0.033	40.154	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	423	ALA	0	0.068	0.016	42.547	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	424	LYS	1	0.923	0.964	45.146	-0.102	-0.102	0.000	0.000	0.000	0.000
333	A	425	GLU	-1	-0.843	-0.916	44.449	0.109	0.109	0.000	0.000	0.000	0.000
334	A	426	GLN	0	-0.051	-0.044	42.079	0.001	0.001	0.000	0.000	0.000	0.000
335	A	427	VAL	0	0.030	0.016	45.883	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	428	GLU	-1	-0.921	-0.972	46.110	0.067	0.067	0.000	0.000	0.000	0.000
337	A	429	GLY	0	0.042	-0.004	45.759	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	430	MET	0	-0.047	-0.009	41.841	0.001	0.001	0.000	0.000	0.000	0.000
339	A	431	GLY	0	0.061	0.022	42.880	0.001	0.001	0.000	0.000	0.000	0.000
340	A	432	ALA	0	-0.013	-0.018	37.481	0.005	0.005	0.000	0.000	0.000	0.000
341	A	433	ALA	0	0.025	0.012	36.934	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	434	LEU	0	0.057	0.023	31.526	0.009	0.009	0.000	0.000	0.000	0.000
343	A	435	MET	0	-0.082	-0.012	29.324	0.002	0.002	0.000	0.000	0.000	0.000
344	A	436	SER	0	0.005	-0.016	29.839	0.012	0.012	0.000	0.000	0.000	0.000
345	A	437	ILE	0	-0.025	0.012	28.158	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	438	LYS	1	0.881	0.960	25.409	-0.249	-0.249	0.000	0.000	0.000	0.000
347	A	439	LEU	0	-0.088	-0.051	20.432	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	440	GLN	0	0.052	0.017	24.060	0.000	0.000	0.000	0.000	0.000	0.000
349	A	441	PHE	0	-0.020	-0.015	22.752	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	442	TRP	0	-0.038	-0.040	13.138	0.114	0.114	0.000	0.000	0.000	0.000
351	A	443	ALA	0	0.071	0.029	17.452	-0.025	-0.025	0.000	0.000	0.000	0.000
352	A	444	PRO	0	-0.067	-0.020	12.801	0.042	0.042	0.000	0.000	0.000	0.000
353	A	445	MET	0	0.026	0.024	14.544	-0.112	-0.112	0.000	0.000	0.000	0.000
354	A	446	THR	0	0.010	-0.013	13.870	0.211	0.211	0.000	0.000	0.000	0.000
355	A	447	ARG	1	0.912	0.946	12.268	-1.077	-1.077	0.000	0.000	0.000	0.000
356	A	448	SER	0	0.004	-0.007	16.117	-0.033	-0.033	0.000	0.000	0.000	0.000
357	A	449	GLY	0	0.031	0.007	19.431	-0.015	-0.015	0.000	0.000	0.000	0.000
358	A	450	GLY	0	-0.011	-0.002	22.003	-0.026	-0.026	0.000	0.000	0.000	0.000
359	A	451	ASN	0	0.013	0.003	20.232	0.018	0.018	0.000	0.000	0.000	0.000
360	A	452	GLU	-1	-0.831	-0.899	23.883	0.300	0.300	0.000	0.000	0.000	0.000
361	A	453	VAL	0	-0.045	-0.008	23.080	0.000	0.000	0.000	0.000	0.000	0.000
362	A	454	GLY	0	0.028	0.018	26.238	-0.013	-0.013	0.000	0.000	0.000	0.000
363	A	455	GLY	0	-0.030	-0.013	27.926	-0.015	-0.015	0.000	0.000	0.000	0.000
364	A	456	ASP	-1	-0.902	-0.969	29.524	0.172	0.172	0.000	0.000	0.000	0.000
365	A	457	GLY	0	0.036	0.032	30.335	0.005	0.005	0.000	0.000	0.000	0.000
366	A	458	GLY	0	0.026	-0.023	30.370	-0.013	-0.013	0.000	0.000	0.000	0.000
367	A	459	SER	0	-0.057	-0.031	29.113	0.004	0.004	0.000	0.000	0.000	0.000
368	A	460	GLY	0	0.068	0.050	31.421	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	461	GLN	0	-0.029	-0.013	32.327	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	462	ILE	0	-0.008	-0.003	34.924	0.004	0.004	0.000	0.000	0.000	0.000
371	A	463	SER	0	-0.010	-0.024	37.437	0.000	0.000	0.000	0.000	0.000	0.000
372	A	464	CYS	0	-0.006	-0.012	40.541	0.001	0.001	0.000	0.000	0.000	0.000
373	A	465	SER	0	0.033	0.030	43.073	0.000	0.000	0.000	0.000	0.000	0.000
374	A	466	PRO	0	-0.046	-0.027	45.941	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	467	VAL	0	0.054	0.041	47.337	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	468	PHE	0	0.032	0.012	47.969	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	469	ALA	0	-0.007	-0.005	51.612	0.003	0.003	0.000	0.000	0.000	0.000
378	A	470	VAL	0	0.015	0.000	51.122	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	471	GLU	-1	-0.910	-0.939	52.390	0.051	0.051	0.000	0.000	0.000	0.000
380	A	472	ARG	1	0.897	0.939	47.059	-0.053	-0.053	0.000	0.000	0.000	0.000
381	A	473	PRO	0	0.024	-0.003	45.685	0.000	0.000	0.000	0.000	0.000	0.000
382	A	474	ILE	0	-0.022	0.000	46.354	0.002	0.002	0.000	0.000	0.000	0.000
383	A	475	ALA	0	-0.014	0.006	40.954	0.004	0.004	0.000	0.000	0.000	0.000
384	A	476	LEU	0	0.032	0.013	41.157	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	477	SER	0	-0.024	0.000	35.834	0.005	0.005	0.000	0.000	0.000	0.000
386	A	478	LYS	1	0.962	0.958	39.013	-0.098	-0.098	0.000	0.000	0.000	0.000
387	A	479	GLN	0	-0.021	-0.019	34.866	-0.009	-0.009	0.000	0.000	0.000	0.000
388	A	480	ALA	0	0.071	0.049	35.482	0.005	0.005	0.000	0.000	0.000	0.000
389	A	481	VAL	0	0.048	0.006	36.452	0.001	0.001	0.000	0.000	0.000	0.000
390	A	482	ARG	1	0.898	0.960	38.721	-0.122	-0.122	0.000	0.000	0.000	0.000
391	A	483	ARG	1	0.969	1.008	32.096	-0.151	-0.151	0.000	0.000	0.000	0.000
392	A	484	MET	0	-0.035	-0.010	36.380	0.001	0.001	0.000	0.000	0.000	0.000
393	A	485	LEU	0	-0.024	-0.015	38.240	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	486	SER	0	-0.034	-0.016	37.736	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	487	MET	0	-0.087	-0.026	32.281	0.005	0.005	0.000	0.000	0.000	0.000
396	A	488	ASN	0	0.009	-0.008	35.661	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	489	ILE	0	0.039	0.030	36.501	0.003	0.003	0.000	0.000	0.000	0.000
398	A	490	GLU	-1	-0.935	-0.978	35.214	0.099	0.099	0.000	0.000	0.000	0.000
399	A	491	GLY	0	0.041	0.015	39.089	-0.007	-0.007	0.000	0.000	0.000	0.000
400	A	492	ARG	1	0.845	0.928	42.167	-0.085	-0.085	0.000	0.000	0.000	0.000
401	A	493	ASP	-1	-0.865	-0.905	41.601	0.085	0.085	0.000	0.000	0.000	0.000
402	A	494	ALA	0	-0.056	-0.061	41.118	0.002	0.002	0.000	0.000	0.000	0.000
403	A	495	ASP	-1	-0.887	-0.928	43.222	0.101	0.101	0.000	0.000	0.000	0.000
404	A	496	VAL	0	0.014	0.021	37.826	0.005	0.005	0.000	0.000	0.000	0.000
405	A	497	LYS	1	0.985	0.978	40.114	-0.096	-0.096	0.000	0.000	0.000	0.000
406	A	498	GLY	0	0.073	0.049	41.815	0.003	0.003	0.000	0.000	0.000	0.000
407	A	499	ASN	0	0.013	0.009	38.761	0.000	0.000	0.000	0.000	0.000	0.000
408	A	500	LEU	0	-0.030	-0.020	34.973	0.007	0.007	0.000	0.000	0.000	0.000
409	A	501	LEU	0	0.003	0.006	37.987	0.007	0.007	0.000	0.000	0.000	0.000
410	A	502	LYS	1	0.931	0.962	40.669	-0.110	-0.110	0.000	0.000	0.000	0.000
411	A	503	MET	0	-0.041	-0.003	32.193	0.002	0.002	0.000	0.000	0.000	0.000
412	A	504	MET	0	-0.077	-0.021	36.491	0.009	0.009	0.000	0.000	0.000	0.000
413	A	505	ASN	0	0.044	0.014	37.983	0.005	0.005	0.000	0.000	0.000	0.000
414	A	506	ASP	-1	-0.834	-0.947	38.615	0.125	0.125	0.000	0.000	0.000	0.000
415	A	507	SER	0	-0.095	-0.037	34.255	0.002	0.002	0.000	0.000	0.000	0.000
416	A	508	MET	0	-0.030	-0.020	36.848	0.001	0.001	0.000	0.000	0.000	0.000
417	A	509	ALA	0	0.030	0.039	39.205	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	510	LYS	1	0.915	0.970	37.319	-0.139	-0.139	0.000	0.000	0.000	0.000
419	A	511	LYS	1	0.876	0.925	38.874	-0.113	-0.113	0.000	0.000	0.000	0.000
420	A	512	THR	0	0.111	0.048	38.668	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	513	SER	0	-0.042	-0.026	33.963	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	514	GLY	0	0.044	0.025	32.341	0.004	0.004	0.000	0.000	0.000	0.000
423	A	515	ASN	0	-0.030	-0.008	29.301	0.022	0.022	0.000	0.000	0.000	0.000
424	A	516	ALA	0	0.063	0.014	25.444	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	517	PHE	0	-0.018	-0.014	19.800	0.014	0.014	0.000	0.000	0.000	0.000
426	A	518	ILE	0	0.033	0.013	22.071	0.017	0.017	0.000	0.000	0.000	0.000
427	A	519	GLY	0	0.035	0.020	22.163	0.008	0.008	0.000	0.000	0.000	0.000
428	A	520	LYS	1	0.865	0.938	15.065	-0.635	-0.635	0.000	0.000	0.000	0.000
429	A	521	LYS	1	0.893	0.958	19.905	-0.286	-0.286	0.000	0.000	0.000	0.000
430	A	522	MET	0	-0.033	0.003	19.767	0.050	0.050	0.000	0.000	0.000	0.000
431	A	523	PHE	0	0.033	0.001	17.139	0.005	0.005	0.000	0.000	0.000	0.000
432	A	524	GLN	0	0.099	0.027	20.114	0.006	0.006	0.000	0.000	0.000	0.000
433	A	525	ILE	0	-0.028	-0.014	19.123	0.037	0.037	0.000	0.000	0.000	0.000
434	A	526	SER	0	0.017	0.022	18.814	0.027	0.027	0.000	0.000	0.000	0.000
435	A	527	ASP	-1	-0.848	-0.907	16.718	0.366	0.366	0.000	0.000	0.000	0.000
436	A	528	LYS	1	1.011	1.006	10.557	-0.352	-0.352	0.000	0.000	0.000	0.000
437	A	529	ASN	0	-0.029	-0.040	10.504	0.043	0.043	0.000	0.000	0.000	0.000
438	A	530	LYS	1	0.815	0.933	11.426	-0.882	-0.882	0.000	0.000	0.000	0.000
439	A	531	THR	0	0.021	0.007	15.864	-0.028	-0.028	0.000	0.000	0.000	0.000
440	A	532	ASN	0	0.006	0.014	17.885	-0.046	-0.046	0.000	0.000	0.000	0.000
441	A	533	PRO	0	0.014	0.004	20.798	0.029	0.029	0.000	0.000	0.000	0.000
442	A	534	VAL	0	-0.004	0.015	22.258	-0.032	-0.032	0.000	0.000	0.000	0.000
443	A	535	GLU	-1	-0.846	-0.950	24.943	0.255	0.255	0.000	0.000	0.000	0.000
444	A	536	ILE	0	-0.038	0.015	27.658	-0.008	-0.008	0.000	0.000	0.000	0.000
445	A	537	GLN	0	0.013	-0.001	29.571	0.006	0.006	0.000	0.000	0.000	0.000
446	A	538	ILE	0	-0.013	0.004	27.940	0.008	0.008	0.000	0.000	0.000	0.000
447	A	539	LYS	1	0.946	0.957	30.682	-0.218	-0.218	0.000	0.000	0.000	0.000
448	A	540	GLN	0	0.031	-0.008	34.039	0.002	0.002	0.000	0.000	0.000	0.000
449	A	541	THR	0	0.029	0.012	36.453	-0.006	-0.006	0.000	0.000	0.000	0.000
450	A	542	ILE	0	-0.011	0.017	33.950	-0.006	-0.006	0.000	0.000	0.000	0.000
451	A	543	PRO	0	0.023	0.021	36.431	0.005	0.005	0.000	0.000	0.000	0.000
452	A	544	ASN	0	0.013	-0.006	32.545	-0.007	-0.007	0.000	0.000	0.000	0.000
453	A	545	PHE	0	0.024	0.015	32.597	0.014	0.014	0.000	0.000	0.000	0.000
454	A	546	PHE	0	0.089	0.048	32.093	-0.013	-0.013	0.000	0.000	0.000	0.000
455	A	547	PHE	0	-0.050	-0.029	32.614	-0.014	-0.014	0.000	0.000	0.000	0.000
456	A	548	GLY	0	-0.035	-0.005	36.400	-0.008	-0.008	0.000	0.000	0.000	0.000
457	A	549	ARG	1	0.917	0.949	38.467	-0.135	-0.135	0.000	0.000	0.000	0.000
458	A	550	ASP	-1	-0.908	-0.938	42.172	0.119	0.119	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:73:THR)