FMO DATABASE

FMODB ID: 723NK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8086855.857518
FMO2-HF: Nuclear repulsion	7906322.419922
FMO2-HF: Total energy	-180533.437596
FMO2-MP2: Total energy	-181044.916618

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.
-6.117	-3.971	4.084	-2.387	-3.844	0.006

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 : -0.016 / q_NPA : -0.045

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	0.012	0.004	1.937	1.851	2.916	4.060	-1.969	-3.157	0.003
4	A	76	LYS	1	0.818	0.901	3.702	-5.601	-4.520	0.024	-0.418	-0.687	0.003
5	A	77	LYS	1	0.895	0.941	5.563	0.780	0.780	0.000	0.000	0.000	0.000
6	A	78	SER	0	-0.006	0.005	7.397	0.082	0.082	0.000	0.000	0.000	0.000
7	A	79	VAL	0	-0.043	-0.035	8.282	0.023	0.023	0.000	0.000	0.000	0.000
8	A	80	TYR	0	0.010	-0.001	9.678	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	81	ASN	0	0.014	-0.001	11.331	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	82	MET	0	-0.051	-0.004	13.062	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	83	VAL	0	0.001	-0.023	13.720	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	84	VAL	0	0.023	0.016	15.479	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	85	LYS	1	0.909	0.958	16.592	0.138	0.138	0.000	0.000	0.000	0.000
14	A	86	LEU	0	-0.064	-0.034	18.590	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	87	GLY	0	0.037	0.014	20.504	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	88	GLU	-1	-0.906	-0.957	20.558	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	89	PHE	0	0.007	-0.014	23.552	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	90	TYR	0	-0.051	-0.052	24.918	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	91	ASN	0	0.020	0.011	25.281	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	92	GLN	0	0.051	0.027	26.529	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	93	MET	0	-0.031	-0.008	29.395	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	94	MET	0	-0.077	-0.032	30.643	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	95	VAL	0	0.024	0.016	32.406	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	96	LYS	1	0.801	0.888	33.959	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	97	ALA	0	-0.060	-0.031	35.414	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	98	GLY	0	0.014	0.019	37.248	0.001	0.001	0.000	0.000	0.000	0.000
27	A	99	LEU	0	-0.061	-0.012	35.280	0.001	0.001	0.000	0.000	0.000	0.000
28	A	100	ASN	0	-0.012	-0.035	34.768	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	101	ASP	-1	-0.800	-0.868	34.923	0.077	0.077	0.000	0.000	0.000	0.000
30	A	102	ASP	-1	-0.732	-0.868	30.577	0.119	0.119	0.000	0.000	0.000	0.000
31	A	103	MET	0	-0.032	-0.004	32.658	0.015	0.015	0.000	0.000	0.000	0.000
32	A	104	GLU	-1	-0.764	-0.895	34.644	0.075	0.075	0.000	0.000	0.000	0.000
33	A	105	ARG	1	0.838	0.921	29.922	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	106	ASN	0	0.002	-0.011	28.373	0.027	0.027	0.000	0.000	0.000	0.000
35	A	107	LEU	0	-0.030	0.010	29.921	0.017	0.017	0.000	0.000	0.000	0.000
36	A	108	ILE	0	-0.009	-0.020	28.044	0.001	0.001	0.000	0.000	0.000	0.000
37	A	109	GLN	0	-0.034	-0.026	30.099	0.004	0.004	0.000	0.000	0.000	0.000
38	A	110	ASN	0	0.054	0.018	32.425	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	111	ALA	0	0.020	0.025	26.943	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	112	HIS	1	0.844	0.885	26.655	-0.217	-0.217	0.000	0.000	0.000	0.000
41	A	113	ALA	0	-0.019	0.004	30.028	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	114	VAL	0	0.057	0.020	28.377	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	115	GLU	-1	-0.741	-0.836	25.438	0.213	0.213	0.000	0.000	0.000	0.000
44	A	116	ARG	1	0.868	0.929	28.160	-0.131	-0.131	0.000	0.000	0.000	0.000
45	A	117	ILE	0	-0.028	0.005	31.241	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	118	LEU	0	0.035	0.030	24.570	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	119	LEU	0	-0.036	-0.008	24.970	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	120	ALA	0	-0.008	-0.005	28.647	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	121	ALA	0	-0.015	-0.007	31.206	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	122	THR	0	-0.033	-0.025	26.704	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	123	ASP	-1	-0.863	-0.931	29.239	0.080	0.080	0.000	0.000	0.000	0.000
52	A	124	ASP	-1	-0.789	-0.883	31.646	0.034	0.034	0.000	0.000	0.000	0.000
53	A	125	LYS	1	0.869	0.915	34.955	-0.062	-0.062	0.000	0.000	0.000	0.000
54	A	126	LYS	1	0.916	0.972	37.843	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	147	HIS	0	0.123	0.063	44.863	0.003	0.003	0.000	0.000	0.000	0.000
56	A	148	ASN	0	-0.063	-0.042	40.975	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	149	LYS	1	0.927	0.970	39.486	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	150	THR	0	-0.041	-0.026	34.947	0.005	0.005	0.000	0.000	0.000	0.000
59	A	151	GLY	0	0.060	0.014	37.811	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	152	GLY	0	-0.042	-0.019	36.601	0.005	0.005	0.000	0.000	0.000	0.000
61	A	153	THR	0	-0.049	-0.029	37.679	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	154	PHE	0	0.030	0.017	34.038	0.009	0.009	0.000	0.000	0.000	0.000
63	A	155	TYR	0	0.014	-0.021	37.077	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	156	LYS	1	0.989	1.017	37.682	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	157	MET	0	-0.024	-0.003	39.264	0.002	0.002	0.000	0.000	0.000	0.000
66	A	158	VAL	0	-0.035	-0.035	40.999	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	159	ARG	1	0.902	0.930	42.292	-0.056	-0.056	0.000	0.000	0.000	0.000
68	A	160	ASP	-1	-0.771	-0.879	45.793	0.065	0.065	0.000	0.000	0.000	0.000
69	A	161	ASP	-1	-0.815	-0.888	46.719	0.049	0.049	0.000	0.000	0.000	0.000
70	A	162	LYS	1	0.803	0.891	46.727	-0.061	-0.061	0.000	0.000	0.000	0.000
71	A	163	THR	0	-0.073	-0.039	43.756	0.004	0.004	0.000	0.000	0.000	0.000
72	A	164	ILE	0	-0.011	0.005	39.578	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	165	TYR	0	-0.002	0.007	42.568	0.005	0.005	0.000	0.000	0.000	0.000
74	A	166	PHE	0	0.001	-0.017	36.629	0.000	0.000	0.000	0.000	0.000	0.000
75	A	167	SER	0	0.056	0.025	41.968	0.000	0.000	0.000	0.000	0.000	0.000
76	A	168	PRO	0	-0.044	-0.011	41.622	0.002	0.002	0.000	0.000	0.000	0.000
77	A	169	ILE	0	0.015	0.000	41.035	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	170	ARG	1	0.818	0.929	39.973	-0.074	-0.074	0.000	0.000	0.000	0.000
79	A	171	ILE	0	0.095	0.067	37.345	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	172	THR	0	-0.068	-0.053	39.718	0.003	0.003	0.000	0.000	0.000	0.000
81	A	173	PHE	0	0.064	0.025	34.584	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	174	LEU	0	0.075	0.029	38.092	0.004	0.004	0.000	0.000	0.000	0.000
83	A	175	LYS	1	0.853	0.919	34.503	-0.046	-0.046	0.000	0.000	0.000	0.000
84	A	176	GLU	-1	-0.734	-0.850	33.749	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	177	GLU	-1	-0.778	-0.849	33.724	0.004	0.004	0.000	0.000	0.000	0.000
86	A	178	VAL	0	-0.001	0.001	30.027	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	179	LYS	1	0.788	0.877	29.501	0.005	0.005	0.000	0.000	0.000	0.000
88	A	180	THR	0	0.003	-0.018	28.750	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	181	MET	0	0.011	0.032	28.859	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	182	TYR	0	-0.017	-0.036	21.490	0.001	0.001	0.000	0.000	0.000	0.000
91	A	183	LYS	1	0.847	0.911	22.110	0.073	0.073	0.000	0.000	0.000	0.000
92	A	184	THR	0	-0.019	-0.021	24.315	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	185	THR	0	-0.018	-0.008	23.431	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	186	MET	0	-0.031	0.010	17.410	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	187	GLY	0	0.084	0.048	19.424	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	188	SER	0	-0.005	-0.035	16.205	0.025	0.025	0.000	0.000	0.000	0.000
97	A	189	ASP	-1	-0.824	-0.872	15.311	-0.137	-0.137	0.000	0.000	0.000	0.000
98	A	190	GLY	0	-0.005	-0.008	17.251	0.065	0.065	0.000	0.000	0.000	0.000
99	A	191	PHE	0	0.056	0.026	19.199	0.037	0.037	0.000	0.000	0.000	0.000
100	A	192	SER	0	0.039	0.017	14.658	0.030	0.030	0.000	0.000	0.000	0.000
101	A	193	GLY	0	0.091	0.048	17.096	0.067	0.067	0.000	0.000	0.000	0.000
102	A	194	LEU	0	-0.014	0.001	18.963	0.029	0.029	0.000	0.000	0.000	0.000
103	A	195	ASN	0	-0.039	-0.028	18.563	0.026	0.026	0.000	0.000	0.000	0.000
104	A	196	HIS	0	0.043	0.046	16.000	0.020	0.020	0.000	0.000	0.000	0.000
105	A	197	ILE	0	0.072	0.034	18.545	0.015	0.015	0.000	0.000	0.000	0.000
106	A	198	MET	0	-0.057	-0.029	22.093	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	199	ILE	0	-0.007	-0.005	17.851	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	200	GLY	0	0.061	0.034	21.424	0.002	0.002	0.000	0.000	0.000	0.000
109	A	201	HIS	0	-0.060	-0.050	22.600	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	202	SER	0	-0.024	0.003	24.869	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	203	GLN	0	-0.010	-0.002	20.173	0.010	0.010	0.000	0.000	0.000	0.000
112	A	204	MET	0	0.028	0.018	25.034	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	205	ASN	0	-0.094	-0.067	27.800	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	206	ASP	-1	-0.772	-0.876	27.186	0.254	0.254	0.000	0.000	0.000	0.000
115	A	207	VAL	0	0.006	0.016	27.718	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	208	CYS	0	-0.093	-0.046	30.565	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	209	PHE	0	-0.070	-0.036	33.266	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	210	GLN	0	0.080	0.050	34.347	0.008	0.008	0.000	0.000	0.000	0.000
119	A	211	ARG	1	0.903	0.937	32.571	-0.182	-0.182	0.000	0.000	0.000	0.000
120	A	212	SER	0	0.097	0.046	36.038	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	213	LYS	1	0.975	0.976	38.867	-0.107	-0.107	0.000	0.000	0.000	0.000
122	A	214	ALA	0	-0.075	-0.037	36.787	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	215	LEU	0	0.045	0.034	35.236	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	216	LYS	1	0.926	0.954	38.399	-0.118	-0.118	0.000	0.000	0.000	0.000
125	A	217	ARG	1	0.868	0.935	40.592	-0.110	-0.110	0.000	0.000	0.000	0.000
126	A	218	VAL	0	-0.045	-0.016	37.803	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	219	GLY	0	0.044	0.032	40.710	0.002	0.002	0.000	0.000	0.000	0.000
128	A	220	LEU	0	0.012	0.027	36.445	0.000	0.000	0.000	0.000	0.000	0.000
129	A	221	ASP	-1	-0.791	-0.870	39.993	0.122	0.122	0.000	0.000	0.000	0.000
130	A	222	PRO	0	-0.050	-0.032	39.796	0.004	0.004	0.000	0.000	0.000	0.000
131	A	223	SER	0	0.049	0.032	38.405	0.006	0.006	0.000	0.000	0.000	0.000
132	A	224	LEU	0	0.085	0.025	35.213	0.001	0.001	0.000	0.000	0.000	0.000
133	A	225	ILE	0	-0.025	-0.005	33.222	0.012	0.012	0.000	0.000	0.000	0.000
134	A	226	SER	0	0.027	0.023	30.004	0.002	0.002	0.000	0.000	0.000	0.000
135	A	227	THR	0	-0.030	-0.012	28.827	0.018	0.018	0.000	0.000	0.000	0.000
136	A	228	PHE	0	-0.036	-0.040	29.561	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	229	ALA	0	0.094	0.053	25.779	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	230	GLY	0	0.042	0.028	25.613	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	231	SER	0	-0.033	-0.014	26.398	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	232	THR	0	-0.031	-0.030	28.596	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	233	ILE	0	-0.032	0.012	22.674	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	234	PRO	0	0.033	0.011	26.716	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	235	ARG	1	0.976	0.990	26.531	-0.086	-0.086	0.000	0.000	0.000	0.000
144	A	236	ARG	1	0.833	0.914	26.275	-0.094	-0.094	0.000	0.000	0.000	0.000
145	A	237	SER	0	0.004	0.003	22.123	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	238	GLY	0	0.029	0.018	21.414	0.021	0.021	0.000	0.000	0.000	0.000
147	A	239	ALA	0	0.001	-0.009	19.258	0.018	0.018	0.000	0.000	0.000	0.000
148	A	240	THR	0	0.011	-0.005	16.780	0.051	0.051	0.000	0.000	0.000	0.000
149	A	241	GLY	0	0.056	0.012	18.377	0.050	0.050	0.000	0.000	0.000	0.000
150	A	242	VAL	0	-0.024	-0.011	21.565	0.009	0.009	0.000	0.000	0.000	0.000
151	A	243	ALA	0	0.029	0.026	17.638	0.007	0.007	0.000	0.000	0.000	0.000
152	A	244	ILE	0	-0.007	-0.003	19.012	0.031	0.031	0.000	0.000	0.000	0.000
153	A	245	LYS	1	0.773	0.895	21.254	-0.208	-0.208	0.000	0.000	0.000	0.000
154	A	246	GLY	0	0.027	0.018	24.337	0.021	0.021	0.000	0.000	0.000	0.000
155	A	247	GLY	0	0.047	0.003	26.541	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	248	GLY	0	0.076	0.035	28.358	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	249	THR	0	-0.067	-0.042	28.597	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	250	LEU	0	-0.020	-0.006	25.593	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	251	VAL	0	0.044	0.032	30.146	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	252	ALA	0	0.006	0.003	33.416	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	253	GLU	-1	-0.892	-0.948	30.006	0.162	0.162	0.000	0.000	0.000	0.000
162	A	254	ALA	0	0.055	0.033	33.487	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	255	ILE	0	0.050	0.023	35.009	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	256	ARG	1	0.842	0.933	33.488	-0.145	-0.145	0.000	0.000	0.000	0.000
165	A	257	PHE	0	-0.037	-0.012	36.470	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	258	ILE	0	0.049	0.022	38.259	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	259	GLY	0	0.012	0.002	40.896	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	260	ARG	1	0.908	0.952	40.238	-0.084	-0.084	0.000	0.000	0.000	0.000
169	A	261	ALA	0	0.008	0.008	41.466	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	262	MET	0	-0.062	-0.023	43.539	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	263	ALA	0	-0.011	0.012	46.577	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	264	ASP	-1	-0.823	-0.916	45.600	0.041	0.041	0.000	0.000	0.000	0.000
173	A	265	ARG	1	0.907	0.951	44.999	-0.052	-0.052	0.000	0.000	0.000	0.000
174	A	266	GLY	0	0.046	0.025	45.237	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	267	LEU	0	-0.025	-0.019	40.410	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	268	LEU	0	-0.049	-0.038	40.170	0.003	0.003	0.000	0.000	0.000	0.000
177	A	269	ARG	1	0.919	0.959	41.209	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	270	ASP	-1	-0.807	-0.897	38.601	0.038	0.038	0.000	0.000	0.000	0.000
179	A	271	ILE	0	0.047	0.033	36.284	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	272	LYS	1	0.954	0.991	31.463	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	273	ALA	0	-0.030	-0.028	34.093	0.009	0.009	0.000	0.000	0.000	0.000
182	A	274	LYS	1	0.894	0.965	35.486	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	275	THR	0	0.015	-0.019	31.594	0.007	0.007	0.000	0.000	0.000	0.000
184	A	276	ALA	0	-0.095	-0.043	30.794	0.011	0.011	0.000	0.000	0.000	0.000
185	A	277	TYR	0	0.014	0.006	31.177	0.015	0.015	0.000	0.000	0.000	0.000
186	A	278	GLU	-1	-0.769	-0.889	32.129	0.092	0.092	0.000	0.000	0.000	0.000
187	A	279	LYS	1	0.883	0.934	22.739	-0.152	-0.152	0.000	0.000	0.000	0.000
188	A	280	ILE	0	-0.076	-0.043	27.592	0.020	0.020	0.000	0.000	0.000	0.000
189	A	281	LEU	0	0.053	0.013	28.891	0.019	0.019	0.000	0.000	0.000	0.000
190	A	282	LEU	0	0.023	0.036	25.818	0.007	0.007	0.000	0.000	0.000	0.000
191	A	283	ASN	0	-0.052	-0.008	24.226	0.023	0.023	0.000	0.000	0.000	0.000
192	A	284	LEU	0	0.008	-0.006	24.726	0.032	0.032	0.000	0.000	0.000	0.000
193	A	285	LYS	1	0.878	0.940	26.985	-0.138	-0.138	0.000	0.000	0.000	0.000
194	A	286	ASN	0	-0.070	-0.051	22.044	0.016	0.016	0.000	0.000	0.000	0.000
195	A	287	LYS	1	0.743	0.859	21.277	-0.332	-0.332	0.000	0.000	0.000	0.000
196	A	288	CYS	0	-0.029	0.009	23.797	0.015	0.015	0.000	0.000	0.000	0.000
197	A	289	SER	0	0.057	0.029	24.758	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	290	ALA	0	0.045	0.021	26.050	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	291	PRO	0	0.025	-0.005	29.136	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	292	GLN	0	0.063	0.014	31.014	0.003	0.003	0.000	0.000	0.000	0.000
201	A	293	GLN	0	-0.055	-0.037	29.754	0.004	0.004	0.000	0.000	0.000	0.000
202	A	294	LYS	1	0.820	0.913	24.573	-0.250	-0.250	0.000	0.000	0.000	0.000
203	A	295	ALA	0	0.059	0.031	30.853	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	296	LEU	0	0.006	0.006	34.387	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	297	VAL	0	-0.027	-0.029	30.469	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	298	ASP	-1	-0.775	-0.872	32.415	0.117	0.117	0.000	0.000	0.000	0.000
207	A	299	GLN	0	-0.052	-0.027	34.518	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	300	VAL	0	-0.020	-0.012	36.149	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	301	ILE	0	-0.075	-0.040	31.425	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	302	GLY	0	0.013	0.022	35.943	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	303	SER	0	-0.030	-0.029	39.083	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	304	ARG	1	0.925	0.962	40.607	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	305	ASN	0	-0.061	-0.038	41.742	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	306	PRO	0	0.016	0.013	39.990	0.000	0.000	0.000	0.000	0.000	0.000
215	A	307	GLY	0	0.006	-0.011	42.581	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	308	ILE	0	0.046	0.005	43.691	0.005	0.005	0.000	0.000	0.000	0.000
217	A	309	ALA	0	0.063	0.039	44.652	0.004	0.004	0.000	0.000	0.000	0.000
218	A	310	ASP	-1	-0.728	-0.854	39.777	0.086	0.086	0.000	0.000	0.000	0.000
219	A	311	ILE	0	-0.030	-0.021	39.842	0.009	0.009	0.000	0.000	0.000	0.000
220	A	312	GLU	-1	-0.882	-0.907	41.071	0.089	0.089	0.000	0.000	0.000	0.000
221	A	313	ASP	-1	-0.773	-0.864	38.806	0.104	0.104	0.000	0.000	0.000	0.000
222	A	314	LEU	0	0.009	-0.012	34.608	0.011	0.011	0.000	0.000	0.000	0.000
223	A	315	THR	0	-0.050	-0.043	36.647	0.011	0.011	0.000	0.000	0.000	0.000
224	A	316	LEU	0	-0.025	-0.007	38.586	0.007	0.007	0.000	0.000	0.000	0.000
225	A	317	LEU	0	0.033	0.021	31.945	0.009	0.009	0.000	0.000	0.000	0.000
226	A	318	ALA	0	-0.013	-0.010	33.805	0.013	0.013	0.000	0.000	0.000	0.000
227	A	319	ARG	1	0.856	0.886	34.640	-0.111	-0.111	0.000	0.000	0.000	0.000
228	A	320	SER	0	0.039	0.002	34.234	0.008	0.008	0.000	0.000	0.000	0.000
229	A	321	MET	0	-0.060	-0.012	30.056	0.017	0.017	0.000	0.000	0.000	0.000
230	A	322	VAL	0	-0.033	-0.014	30.807	0.017	0.017	0.000	0.000	0.000	0.000
231	A	323	VAL	0	-0.047	-0.012	32.882	0.006	0.006	0.000	0.000	0.000	0.000
232	A	324	VAL	0	0.001	-0.008	29.000	0.008	0.008	0.000	0.000	0.000	0.000
233	A	325	ARG	1	0.845	0.929	26.805	-0.262	-0.262	0.000	0.000	0.000	0.000
234	A	326	PRO	0	-0.020	-0.010	25.417	0.012	0.012	0.000	0.000	0.000	0.000
235	A	327	SER	0	0.017	-0.006	19.837	0.036	0.036	0.000	0.000	0.000	0.000
236	A	328	VAL	0	-0.066	-0.022	20.921	0.001	0.001	0.000	0.000	0.000	0.000
237	A	329	ALA	0	-0.008	-0.017	16.065	0.051	0.051	0.000	0.000	0.000	0.000
238	A	330	SER	0	0.052	0.021	17.653	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	331	LYS	1	0.852	0.931	14.043	-0.610	-0.610	0.000	0.000	0.000	0.000
240	A	332	VAL	0	0.013	0.018	15.514	-0.087	-0.087	0.000	0.000	0.000	0.000
241	A	333	VAL	0	-0.069	-0.040	16.450	0.048	0.048	0.000	0.000	0.000	0.000
242	A	334	LEU	0	0.011	0.017	18.697	-0.045	-0.045	0.000	0.000	0.000	0.000
243	A	335	PRO	0	-0.023	-0.006	21.109	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	336	ILE	0	0.015	-0.007	21.754	0.009	0.009	0.000	0.000	0.000	0.000
245	A	337	SER	0	0.001	0.006	23.389	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	338	ILE	0	0.007	0.002	20.647	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	339	TYR	0	-0.010	-0.036	17.134	0.024	0.024	0.000	0.000	0.000	0.000
248	A	340	ALA	0	-0.020	-0.002	20.449	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	341	LYS	1	0.773	0.874	22.706	-0.151	-0.151	0.000	0.000	0.000	0.000
250	A	342	ILE	0	-0.010	0.009	16.086	0.002	0.002	0.000	0.000	0.000	0.000
251	A	343	PRO	0	0.014	-0.008	19.382	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	344	GLN	0	0.014	0.007	20.774	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	345	LEU	0	-0.002	0.007	19.960	0.000	0.000	0.000	0.000	0.000	0.000
254	A	346	GLY	0	0.026	0.043	20.774	0.002	0.002	0.000	0.000	0.000	0.000
255	A	347	PHE	0	-0.058	-0.036	18.691	-0.023	-0.023	0.000	0.000	0.000	0.000
256	A	348	ASN	0	-0.047	-0.036	12.949	0.099	0.099	0.000	0.000	0.000	0.000
257	A	349	VAL	0	0.048	0.032	9.410	-0.082	-0.082	0.000	0.000	0.000	0.000
258	A	350	GLU	-1	-0.840	-0.893	10.023	-0.522	-0.522	0.000	0.000	0.000	0.000
259	A	351	GLU	-1	-0.811	-0.912	6.637	1.663	1.663	0.000	0.000	0.000	0.000
260	A	352	TYR	0	0.027	0.003	8.356	-0.103	-0.103	0.000	0.000	0.000	0.000
261	A	353	SER	0	0.042	0.015	7.971	0.612	0.612	0.000	0.000	0.000	0.000
262	A	354	MET	0	0.005	0.016	9.527	-0.250	-0.250	0.000	0.000	0.000	0.000
263	A	355	VAL	0	-0.028	-0.010	9.448	-0.163	-0.163	0.000	0.000	0.000	0.000
264	A	356	GLY	0	0.006	-0.009	10.663	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	357	TYR	0	0.019	0.003	11.530	-0.108	-0.108	0.000	0.000	0.000	0.000
266	A	358	GLU	-1	-0.751	-0.861	9.279	1.952	1.952	0.000	0.000	0.000	0.000
267	A	359	ALA	0	0.002	0.005	12.660	-0.181	-0.181	0.000	0.000	0.000	0.000
268	A	360	MET	0	-0.045	-0.008	14.945	-0.164	-0.164	0.000	0.000	0.000	0.000
269	A	361	ALA	0	0.038	0.020	15.763	-0.098	-0.098	0.000	0.000	0.000	0.000
270	A	362	LEU	0	0.012	0.015	16.622	-0.079	-0.079	0.000	0.000	0.000	0.000
271	A	363	TYR	0	-0.035	-0.041	18.400	-0.069	-0.069	0.000	0.000	0.000	0.000
272	A	364	ASN	0	-0.002	-0.025	20.623	-0.057	-0.057	0.000	0.000	0.000	0.000
273	A	365	MET	0	0.027	0.026	20.087	-0.038	-0.038	0.000	0.000	0.000	0.000
274	A	366	ALA	0	-0.010	0.022	22.546	-0.037	-0.037	0.000	0.000	0.000	0.000
275	A	367	THR	0	0.037	0.004	24.154	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	368	PRO	0	-0.020	0.004	26.014	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	369	VAL	0	0.046	0.017	28.580	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	370	SER	0	-0.024	-0.021	32.039	0.005	0.005	0.000	0.000	0.000	0.000
279	A	371	ILE	0	-0.003	0.001	34.072	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	372	LEU	0	-0.046	-0.012	37.119	0.011	0.011	0.000	0.000	0.000	0.000
281	A	373	ARG	1	0.784	0.868	38.410	-0.127	-0.127	0.000	0.000	0.000	0.000
282	A	374	MET	0	0.068	0.024	42.801	0.001	0.001	0.000	0.000	0.000	0.000
283	A	375	GLY	0	-0.010	-0.005	44.750	0.003	0.003	0.000	0.000	0.000	0.000
284	A	376	ASP	-1	-0.794	-0.886	39.266	0.141	0.141	0.000	0.000	0.000	0.000
285	A	377	ASP	-1	-0.742	-0.854	39.356	0.145	0.145	0.000	0.000	0.000	0.000
286	A	378	ALA	0	0.091	0.037	37.061	0.009	0.009	0.000	0.000	0.000	0.000
287	A	379	LYS	1	0.861	0.952	34.320	-0.181	-0.181	0.000	0.000	0.000	0.000
288	A	380	ASP	-1	-0.713	-0.857	34.446	0.172	0.172	0.000	0.000	0.000	0.000
289	A	381	LYS	1	0.755	0.848	34.123	-0.140	-0.140	0.000	0.000	0.000	0.000
290	A	382	SER	0	0.029	-0.011	31.182	0.014	0.014	0.000	0.000	0.000	0.000
291	A	383	GLN	0	0.006	0.020	29.892	0.014	0.014	0.000	0.000	0.000	0.000
292	A	384	LEU	0	0.003	-0.001	29.663	0.019	0.019	0.000	0.000	0.000	0.000
293	A	385	PHE	0	0.024	0.016	25.572	0.014	0.014	0.000	0.000	0.000	0.000
294	A	386	PHE	0	0.048	0.030	23.871	0.023	0.023	0.000	0.000	0.000	0.000
295	A	387	MET	0	-0.005	0.000	24.686	0.025	0.025	0.000	0.000	0.000	0.000
296	A	388	SER	0	-0.056	-0.041	25.292	0.011	0.011	0.000	0.000	0.000	0.000
297	A	389	CYS	0	-0.046	-0.014	21.871	0.016	0.016	0.000	0.000	0.000	0.000
298	A	390	PHE	0	-0.008	-0.017	18.455	0.065	0.065	0.000	0.000	0.000	0.000
299	A	391	GLY	0	0.007	0.006	21.342	0.022	0.022	0.000	0.000	0.000	0.000
300	A	392	ALA	0	-0.016	-0.001	23.181	-0.012	-0.012	0.000	0.000	0.000	0.000
301	A	393	ALA	0	-0.036	-0.022	25.043	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	394	TYR	0	-0.113	-0.099	26.955	-0.030	-0.030	0.000	0.000	0.000	0.000
303	A	395	GLU	-1	-0.857	-0.902	23.662	0.407	0.407	0.000	0.000	0.000	0.000
304	A	396	ASP	-1	-0.808	-0.899	26.874	0.230	0.230	0.000	0.000	0.000	0.000
305	A	397	LEU	0	0.013	-0.009	28.564	0.017	0.017	0.000	0.000	0.000	0.000
306	A	398	ARG	1	0.866	0.946	30.781	-0.204	-0.204	0.000	0.000	0.000	0.000
307	A	399	VAL	0	0.032	0.016	24.255	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	400	LEU	0	-0.002	0.003	25.051	0.015	0.015	0.000	0.000	0.000	0.000
309	A	401	SER	0	-0.006	-0.007	27.087	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	402	ALA	0	-0.017	0.003	27.269	-0.016	-0.016	0.000	0.000	0.000	0.000
311	A	403	LEU	0	-0.001	0.000	21.668	0.002	0.002	0.000	0.000	0.000	0.000
312	A	404	THR	0	0.025	-0.010	25.022	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	405	GLY	0	0.021	0.035	27.204	-0.017	-0.017	0.000	0.000	0.000	0.000
314	A	406	THR	0	-0.005	-0.007	30.255	-0.026	-0.026	0.000	0.000	0.000	0.000
315	A	407	GLU	-1	-0.830	-0.920	32.223	0.186	0.186	0.000	0.000	0.000	0.000
316	A	408	PHE	0	0.017	0.007	27.977	0.006	0.006	0.000	0.000	0.000	0.000
317	A	409	LYS	1	0.856	0.914	33.654	-0.167	-0.167	0.000	0.000	0.000	0.000
318	A	410	PRO	0	0.046	0.016	35.207	0.010	0.010	0.000	0.000	0.000	0.000
319	A	411	ARG	1	0.830	0.911	35.193	-0.173	-0.173	0.000	0.000	0.000	0.000
320	A	412	SER	0	-0.004	-0.009	37.400	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	413	ALA	0	0.015	0.015	39.982	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	414	LEU	0	-0.066	-0.005	34.492	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	415	LYS	1	0.871	0.921	38.982	-0.137	-0.137	0.000	0.000	0.000	0.000
324	A	416	CYS	0	-0.045	-0.003	36.132	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	417	LYS	1	0.862	0.930	39.209	-0.103	-0.103	0.000	0.000	0.000	0.000
326	A	418	GLY	0	0.041	0.024	35.397	0.008	0.008	0.000	0.000	0.000	0.000
327	A	419	PHE	0	0.017	0.010	30.749	-0.011	-0.011	0.000	0.000	0.000	0.000
328	A	420	HIS	0	0.029	0.023	34.456	0.000	0.000	0.000	0.000	0.000	0.000
329	A	421	VAL	0	0.071	0.039	36.165	0.000	0.000	0.000	0.000	0.000	0.000
330	A	422	PRO	0	-0.062	-0.024	39.752	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	423	ALA	0	0.067	0.008	42.238	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	424	LYS	1	0.963	0.981	45.009	-0.083	-0.083	0.000	0.000	0.000	0.000
333	A	425	GLU	-1	-0.762	-0.857	43.988	0.100	0.100	0.000	0.000	0.000	0.000
334	A	426	GLN	0	-0.089	-0.043	41.431	0.001	0.001	0.000	0.000	0.000	0.000
335	A	427	VAL	0	0.036	0.015	45.172	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	428	GLU	-1	-0.924	-0.975	45.591	0.058	0.058	0.000	0.000	0.000	0.000
337	A	429	GLY	0	0.049	0.027	46.097	0.000	0.000	0.000	0.000	0.000	0.000
338	A	430	MET	0	-0.052	-0.003	42.061	0.002	0.002	0.000	0.000	0.000	0.000
339	A	431	GLY	0	0.081	0.031	42.569	0.000	0.000	0.000	0.000	0.000	0.000
340	A	432	ALA	0	-0.022	-0.029	37.223	0.004	0.004	0.000	0.000	0.000	0.000
341	A	433	ALA	0	0.023	0.018	36.646	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	434	LEU	0	0.057	0.022	31.672	0.006	0.006	0.000	0.000	0.000	0.000
343	A	435	MET	0	-0.108	-0.041	28.957	0.001	0.001	0.000	0.000	0.000	0.000
344	A	436	SER	0	0.010	-0.009	29.309	0.016	0.016	0.000	0.000	0.000	0.000
345	A	437	ILE	0	-0.019	0.004	27.788	0.004	0.004	0.000	0.000	0.000	0.000
346	A	438	LYS	1	0.831	0.910	24.917	-0.276	-0.276	0.000	0.000	0.000	0.000
347	A	439	LEU	0	-0.037	-0.010	20.009	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	440	GLN	0	0.027	0.024	24.013	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	441	PHE	0	-0.015	-0.019	21.999	0.009	0.009	0.000	0.000	0.000	0.000
350	A	442	TRP	0	-0.017	-0.018	12.530	0.111	0.111	0.000	0.000	0.000	0.000
351	A	443	ALA	0	0.069	0.023	16.978	-0.026	-0.026	0.000	0.000	0.000	0.000
352	A	444	PRO	0	-0.016	-0.003	12.207	0.032	0.032	0.000	0.000	0.000	0.000
353	A	445	MET	0	-0.004	0.025	14.060	-0.113	-0.113	0.000	0.000	0.000	0.000
354	A	446	THR	0	-0.025	-0.033	13.890	0.092	0.092	0.000	0.000	0.000	0.000
355	A	447	ARG	1	0.928	0.957	12.408	-1.039	-1.039	0.000	0.000	0.000	0.000
356	A	448	SER	0	-0.015	-0.030	16.256	-0.037	-0.037	0.000	0.000	0.000	0.000
357	A	449	GLY	0	-0.011	-0.004	19.648	-0.012	-0.012	0.000	0.000	0.000	0.000
358	A	450	GLY	0	0.028	0.023	22.310	-0.031	-0.031	0.000	0.000	0.000	0.000
359	A	451	ASN	0	-0.019	-0.010	21.098	0.005	0.005	0.000	0.000	0.000	0.000
360	A	452	GLU	-1	-0.788	-0.859	24.099	0.291	0.291	0.000	0.000	0.000	0.000
361	A	453	VAL	0	-0.014	-0.008	22.785	-0.013	-0.013	0.000	0.000	0.000	0.000
362	A	454	GLY	0	0.037	0.019	25.996	-0.011	-0.011	0.000	0.000	0.000	0.000
363	A	455	GLY	0	-0.027	-0.010	28.522	-0.018	-0.018	0.000	0.000	0.000	0.000
364	A	456	ASP	-1	-0.867	-0.914	30.138	0.167	0.167	0.000	0.000	0.000	0.000
365	A	457	GLY	0	0.052	0.037	30.878	0.007	0.007	0.000	0.000	0.000	0.000
366	A	458	GLY	0	0.040	-0.013	31.040	-0.014	-0.014	0.000	0.000	0.000	0.000
367	A	459	SER	0	-0.054	-0.029	29.777	0.004	0.004	0.000	0.000	0.000	0.000
368	A	460	GLY	0	0.081	0.055	31.479	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	461	GLN	0	-0.040	-0.018	33.132	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	462	ILE	0	0.001	-0.001	35.515	0.007	0.007	0.000	0.000	0.000	0.000
371	A	463	SER	0	0.003	-0.013	38.088	0.001	0.001	0.000	0.000	0.000	0.000
372	A	464	CYS	0	-0.003	0.001	41.143	0.001	0.001	0.000	0.000	0.000	0.000
373	A	465	SER	0	0.053	0.040	43.692	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	466	PRO	0	-0.067	-0.038	46.523	0.000	0.000	0.000	0.000	0.000	0.000
375	A	467	VAL	0	0.035	0.019	47.957	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	468	PHE	0	0.047	0.032	47.913	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	469	ALA	0	0.016	0.006	52.095	0.003	0.003	0.000	0.000	0.000	0.000
378	A	470	VAL	0	0.036	0.017	51.508	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	471	GLU	-1	-0.873	-0.917	52.900	0.062	0.062	0.000	0.000	0.000	0.000
380	A	472	ARG	1	0.813	0.885	47.767	-0.061	-0.061	0.000	0.000	0.000	0.000
381	A	473	PRO	0	0.033	-0.002	45.941	0.000	0.000	0.000	0.000	0.000	0.000
382	A	474	ILE	0	-0.040	-0.008	46.882	0.003	0.003	0.000	0.000	0.000	0.000
383	A	475	ALA	0	0.006	0.015	41.283	0.003	0.003	0.000	0.000	0.000	0.000
384	A	476	LEU	0	0.035	0.011	41.605	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	477	SER	0	-0.031	-0.003	35.726	0.004	0.004	0.000	0.000	0.000	0.000
386	A	478	LYS	1	0.978	0.964	38.900	-0.098	-0.098	0.000	0.000	0.000	0.000
387	A	479	GLN	0	-0.010	-0.008	35.472	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	480	ALA	0	0.043	0.030	35.611	0.003	0.003	0.000	0.000	0.000	0.000
389	A	481	VAL	0	0.013	0.002	36.749	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	482	ARG	1	0.839	0.919	38.942	-0.126	-0.126	0.000	0.000	0.000	0.000
391	A	483	ARG	1	0.869	0.932	32.268	-0.156	-0.156	0.000	0.000	0.000	0.000
392	A	484	MET	0	-0.025	-0.017	36.718	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	485	LEU	0	-0.004	0.003	38.468	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	486	SER	0	-0.027	-0.024	38.049	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	487	MET	0	-0.037	-0.001	33.069	0.009	0.009	0.000	0.000	0.000	0.000
396	A	488	ASN	0	0.033	0.001	36.483	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	489	ILE	0	0.002	0.009	36.952	0.003	0.003	0.000	0.000	0.000	0.000
398	A	490	GLU	-1	-0.931	-0.971	36.155	0.078	0.078	0.000	0.000	0.000	0.000
399	A	491	GLY	0	0.020	0.011	39.313	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	492	ARG	1	0.810	0.895	41.837	-0.072	-0.072	0.000	0.000	0.000	0.000
401	A	493	ASP	-1	-0.846	-0.906	41.772	0.069	0.069	0.000	0.000	0.000	0.000
402	A	494	ALA	0	-0.029	-0.022	41.117	0.003	0.003	0.000	0.000	0.000	0.000
403	A	495	ASP	-1	-0.805	-0.890	43.213	0.088	0.088	0.000	0.000	0.000	0.000
404	A	496	VAL	0	-0.003	-0.003	37.580	0.006	0.006	0.000	0.000	0.000	0.000
405	A	497	LYS	1	0.834	0.901	39.864	-0.081	-0.081	0.000	0.000	0.000	0.000
406	A	498	GLY	0	0.054	0.033	41.777	0.005	0.005	0.000	0.000	0.000	0.000
407	A	499	ASN	0	-0.015	-0.014	38.878	0.002	0.002	0.000	0.000	0.000	0.000
408	A	500	LEU	0	-0.045	-0.023	34.865	0.008	0.008	0.000	0.000	0.000	0.000
409	A	501	LEU	0	0.011	-0.004	38.198	0.008	0.008	0.000	0.000	0.000	0.000
410	A	502	LYS	1	0.840	0.907	40.838	-0.108	-0.108	0.000	0.000	0.000	0.000
411	A	503	MET	0	-0.025	-0.007	32.745	0.005	0.005	0.000	0.000	0.000	0.000
412	A	504	MET	0	-0.067	-0.015	36.713	0.008	0.008	0.000	0.000	0.000	0.000
413	A	505	ASN	0	0.062	0.035	38.060	0.006	0.006	0.000	0.000	0.000	0.000
414	A	506	ASP	-1	-0.811	-0.910	39.102	0.119	0.119	0.000	0.000	0.000	0.000
415	A	507	SER	0	-0.051	-0.017	34.817	0.007	0.007	0.000	0.000	0.000	0.000
416	A	508	MET	0	-0.021	-0.005	36.867	0.005	0.005	0.000	0.000	0.000	0.000
417	A	509	ALA	0	0.030	0.039	39.447	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	510	LYS	1	0.928	0.960	36.455	-0.156	-0.156	0.000	0.000	0.000	0.000
419	A	511	LYS	1	0.940	0.967	38.737	-0.116	-0.116	0.000	0.000	0.000	0.000
420	A	512	THR	0	0.070	0.038	38.907	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	513	SER	0	-0.033	-0.021	34.509	0.002	0.002	0.000	0.000	0.000	0.000
422	A	514	GLY	0	0.053	0.019	32.068	0.000	0.000	0.000	0.000	0.000	0.000
423	A	515	ASN	0	-0.035	0.001	29.467	0.015	0.015	0.000	0.000	0.000	0.000
424	A	516	ALA	0	0.064	0.034	25.434	0.005	0.005	0.000	0.000	0.000	0.000
425	A	517	PHE	0	-0.022	-0.033	19.147	0.014	0.014	0.000	0.000	0.000	0.000
426	A	518	ILE	0	0.035	0.023	22.411	0.023	0.023	0.000	0.000	0.000	0.000
427	A	519	GLY	0	0.037	0.025	21.946	0.008	0.008	0.000	0.000	0.000	0.000
428	A	520	LYS	1	0.835	0.919	15.359	-0.674	-0.674	0.000	0.000	0.000	0.000
429	A	521	LYS	1	0.872	0.919	19.575	-0.370	-0.370	0.000	0.000	0.000	0.000
430	A	522	MET	0	-0.015	0.012	19.494	0.061	0.061	0.000	0.000	0.000	0.000
431	A	523	PHE	0	0.031	0.008	17.859	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	524	GLN	0	0.061	0.012	20.101	0.000	0.000	0.000	0.000	0.000	0.000
433	A	525	ILE	0	-0.037	-0.027	19.225	0.059	0.059	0.000	0.000	0.000	0.000
434	A	526	SER	0	0.046	0.034	18.902	0.033	0.033	0.000	0.000	0.000	0.000
435	A	527	ASP	-1	-0.775	-0.856	17.229	0.527	0.527	0.000	0.000	0.000	0.000
436	A	528	LYS	1	0.821	0.894	8.731	-1.108	-1.108	0.000	0.000	0.000	0.000
437	A	529	ASN	0	0.023	-0.002	10.761	0.148	0.148	0.000	0.000	0.000	0.000
438	A	530	LYS	1	0.745	0.884	10.908	-0.966	-0.966	0.000	0.000	0.000	0.000
439	A	531	THR	0	0.010	-0.015	15.838	-0.042	-0.042	0.000	0.000	0.000	0.000
440	A	532	ASN	0	-0.002	0.000	18.215	-0.067	-0.067	0.000	0.000	0.000	0.000
441	A	533	PRO	0	0.007	0.003	20.876	0.020	0.020	0.000	0.000	0.000	0.000
442	A	534	VAL	0	-0.004	0.015	22.375	-0.032	-0.032	0.000	0.000	0.000	0.000
443	A	535	GLU	-1	-0.849	-0.914	24.909	0.312	0.312	0.000	0.000	0.000	0.000
444	A	536	ILE	0	0.017	0.026	27.647	-0.018	-0.018	0.000	0.000	0.000	0.000
445	A	537	GLN	0	-0.023	-0.022	29.918	0.004	0.004	0.000	0.000	0.000	0.000
446	A	538	ILE	0	-0.005	0.010	27.905	0.005	0.005	0.000	0.000	0.000	0.000
447	A	539	LYS	1	0.851	0.908	30.564	-0.246	-0.246	0.000	0.000	0.000	0.000
448	A	540	GLN	0	0.009	-0.013	33.743	-0.008	-0.008	0.000	0.000	0.000	0.000
449	A	541	THR	0	0.010	0.013	35.954	-0.007	-0.007	0.000	0.000	0.000	0.000
450	A	542	ILE	0	-0.018	0.014	33.822	-0.008	-0.008	0.000	0.000	0.000	0.000
451	A	543	PRO	0	0.017	0.002	36.344	0.005	0.005	0.000	0.000	0.000	0.000
452	A	544	ASN	0	-0.007	-0.015	32.927	-0.006	-0.006	0.000	0.000	0.000	0.000
453	A	545	PHE	0	0.023	0.013	32.518	0.014	0.014	0.000	0.000	0.000	0.000
454	A	546	PHE	0	0.070	0.042	31.827	-0.014	-0.014	0.000	0.000	0.000	0.000
455	A	547	PHE	0	-0.035	-0.029	32.198	-0.015	-0.015	0.000	0.000	0.000	0.000
456	A	548	GLY	0	-0.005	0.006	36.338	-0.008	-0.008	0.000	0.000	0.000	0.000
457	A	549	ARG	1	0.775	0.845	38.669	-0.124	-0.124	0.000	0.000	0.000	0.000
458	A	550	ASP	-1	-0.772	-0.838	42.426	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)