FMO DATABASE

FMODB ID: MV68Z

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	458
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8079193.154604
FMO2-HF: Nuclear repulsion	7898662.303392
FMO2-HF: Total energy	-180530.851212
FMO2-MP2: Total energy	-181042.531933

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.
-7.853	-5.181	3.823	-2.596	-3.901	0.005

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 : -0.034 / q_NPA : -0.051

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	0.015	0.003	1.963	1.005	2.975	3.817	-2.361	-3.427	0.004
4	A	76	LYS	1	0.820	0.903	3.978	-5.092	-4.390	0.006	-0.235	-0.474	0.001
5	A	77	LYS	1	0.909	0.951	5.798	0.566	0.566	0.000	0.000	0.000	0.000
6	A	78	SER	0	0.003	0.009	7.391	-0.140	-0.140	0.000	0.000	0.000	0.000
7	A	79	VAL	0	-0.053	-0.041	8.253	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	80	TYR	0	0.011	-0.003	9.932	-0.064	-0.064	0.000	0.000	0.000	0.000
9	A	81	ASN	0	0.033	0.006	11.790	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	82	MET	0	-0.046	0.007	13.307	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	83	VAL	0	0.015	-0.016	14.128	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	84	VAL	0	0.037	0.022	15.999	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	85	LYS	1	0.908	0.956	16.913	0.062	0.062	0.000	0.000	0.000	0.000
14	A	86	LEU	0	-0.065	-0.031	18.909	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	87	GLY	0	0.016	0.007	20.748	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	88	GLU	-1	-0.912	-0.961	21.151	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	89	PHE	0	0.001	-0.018	23.864	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	90	TYR	0	-0.028	-0.042	25.330	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	91	ASN	0	0.034	0.015	25.980	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	92	GLN	0	0.043	0.017	27.235	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	93	MET	0	-0.050	-0.008	29.633	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	94	MET	0	-0.065	-0.032	30.866	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	95	VAL	0	0.010	0.006	32.616	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	96	LYS	1	0.814	0.902	34.361	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	97	ALA	0	-0.071	-0.034	35.831	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	98	GLY	0	0.013	0.027	37.315	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	99	LEU	0	-0.090	-0.032	35.652	0.001	0.001	0.000	0.000	0.000	0.000
28	A	100	ASN	0	0.017	-0.007	34.979	0.002	0.002	0.000	0.000	0.000	0.000
29	A	101	ASP	-1	-0.770	-0.872	34.602	0.073	0.073	0.000	0.000	0.000	0.000
30	A	102	ASP	-1	-0.714	-0.866	30.956	0.104	0.104	0.000	0.000	0.000	0.000
31	A	103	MET	0	-0.053	-0.009	33.134	0.013	0.013	0.000	0.000	0.000	0.000
32	A	104	GLU	-1	-0.817	-0.941	35.099	0.075	0.075	0.000	0.000	0.000	0.000
33	A	105	ARG	1	0.836	0.921	30.142	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	106	ASN	0	0.015	0.001	28.872	0.025	0.025	0.000	0.000	0.000	0.000
35	A	107	LEU	0	-0.027	0.011	30.262	0.017	0.017	0.000	0.000	0.000	0.000
36	A	108	ILE	0	-0.023	-0.019	28.458	0.004	0.004	0.000	0.000	0.000	0.000
37	A	109	GLN	0	-0.034	-0.034	30.491	0.006	0.006	0.000	0.000	0.000	0.000
38	A	110	ASN	0	0.058	0.022	32.795	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	111	ALA	0	0.019	0.026	27.390	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	112	HIS	1	0.847	0.890	27.375	-0.214	-0.214	0.000	0.000	0.000	0.000
41	A	113	ALA	0	-0.011	0.015	30.469	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	114	VAL	0	0.064	0.021	28.714	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	115	GLU	-1	-0.760	-0.862	26.034	0.223	0.223	0.000	0.000	0.000	0.000
44	A	116	ARG	1	0.894	0.943	28.754	-0.135	-0.135	0.000	0.000	0.000	0.000
45	A	117	ILE	0	-0.048	-0.018	31.815	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	118	LEU	0	0.034	0.039	25.219	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	119	LEU	0	-0.030	-0.019	25.341	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	120	ALA	0	-0.029	-0.012	29.126	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	121	ALA	0	-0.008	-0.010	31.829	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	122	THR	0	-0.046	-0.013	27.155	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	123	ASP	-1	-0.879	-0.930	29.682	0.110	0.110	0.000	0.000	0.000	0.000
52	A	124	ASP	-1	-0.936	-0.958	31.784	0.060	0.060	0.000	0.000	0.000	0.000
53	A	125	LYS	1	0.968	0.981	35.161	-0.079	-0.079	0.000	0.000	0.000	0.000
54	A	126	LYS	1	0.976	0.985	37.771	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	147	HIS	0	0.090	0.049	44.939	0.004	0.004	0.000	0.000	0.000	0.000
56	A	148	ASN	0	-0.080	-0.065	41.014	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	149	LYS	1	1.007	1.024	39.766	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	150	THR	0	-0.047	-0.018	34.985	0.004	0.004	0.000	0.000	0.000	0.000
59	A	151	GLY	0	0.060	0.022	37.750	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	152	GLY	0	-0.048	-0.031	37.034	0.007	0.007	0.000	0.000	0.000	0.000
61	A	153	THR	0	-0.026	-0.015	38.105	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	154	PHE	0	0.001	0.001	34.530	0.009	0.009	0.000	0.000	0.000	0.000
63	A	155	TYR	0	0.038	-0.003	37.465	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	156	LYS	1	1.011	1.017	38.308	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	157	MET	0	-0.007	0.000	39.690	0.003	0.003	0.000	0.000	0.000	0.000
66	A	158	VAL	0	-0.035	-0.015	41.663	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	159	ARG	1	0.933	0.951	42.527	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	160	ASP	-1	-0.799	-0.884	46.293	0.059	0.059	0.000	0.000	0.000	0.000
69	A	161	ASP	-1	-0.865	-0.931	47.612	0.043	0.043	0.000	0.000	0.000	0.000
70	A	162	LYS	1	0.816	0.894	47.581	-0.055	-0.055	0.000	0.000	0.000	0.000
71	A	163	THR	0	-0.046	-0.014	44.174	0.002	0.002	0.000	0.000	0.000	0.000
72	A	164	ILE	0	0.008	0.013	40.149	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	165	TYR	0	-0.030	0.000	43.246	0.004	0.004	0.000	0.000	0.000	0.000
74	A	166	PHE	0	0.023	0.007	36.923	0.000	0.000	0.000	0.000	0.000	0.000
75	A	167	SER	0	0.023	0.015	42.277	0.000	0.000	0.000	0.000	0.000	0.000
76	A	168	PRO	0	-0.030	0.006	42.067	0.002	0.002	0.000	0.000	0.000	0.000
77	A	169	ILE	0	-0.011	-0.010	41.142	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	170	ARG	1	0.851	0.930	40.586	-0.078	-0.078	0.000	0.000	0.000	0.000
79	A	171	ILE	0	0.091	0.075	37.801	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	172	THR	0	-0.065	-0.067	40.132	0.005	0.005	0.000	0.000	0.000	0.000
81	A	173	PHE	0	0.052	0.025	34.788	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	174	LEU	0	0.056	0.018	37.656	0.001	0.001	0.000	0.000	0.000	0.000
83	A	175	LYS	1	0.864	0.931	34.853	-0.066	-0.066	0.000	0.000	0.000	0.000
84	A	176	GLU	-1	-0.725	-0.849	33.985	0.021	0.021	0.000	0.000	0.000	0.000
85	A	177	GLU	-1	-0.786	-0.866	34.038	0.016	0.016	0.000	0.000	0.000	0.000
86	A	178	VAL	0	-0.010	-0.013	30.654	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	179	LYS	1	0.791	0.884	30.054	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	180	THR	0	0.005	-0.013	29.156	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	181	MET	0	-0.011	0.016	29.088	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	182	TYR	0	-0.015	-0.030	21.723	0.004	0.004	0.000	0.000	0.000	0.000
91	A	183	LYS	1	0.874	0.926	22.062	0.011	0.011	0.000	0.000	0.000	0.000
92	A	184	THR	0	-0.017	-0.007	24.410	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	185	THR	0	0.026	0.020	23.753	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	186	MET	0	-0.034	0.017	17.883	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	187	GLY	0	0.078	0.037	19.632	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	188	SER	0	-0.006	-0.021	16.254	0.020	0.020	0.000	0.000	0.000	0.000
97	A	189	ASP	-1	-0.826	-0.890	15.289	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	190	GLY	0	-0.040	-0.026	17.258	0.056	0.056	0.000	0.000	0.000	0.000
99	A	191	PHE	0	0.057	0.019	19.337	0.033	0.033	0.000	0.000	0.000	0.000
100	A	192	SER	0	0.036	0.011	14.754	0.013	0.013	0.000	0.000	0.000	0.000
101	A	193	GLY	0	0.088	0.053	17.305	0.065	0.065	0.000	0.000	0.000	0.000
102	A	194	LEU	0	-0.010	-0.003	19.096	0.023	0.023	0.000	0.000	0.000	0.000
103	A	195	ASN	0	-0.058	-0.053	18.719	0.016	0.016	0.000	0.000	0.000	0.000
104	A	196	HIS	0	0.049	0.052	16.208	0.002	0.002	0.000	0.000	0.000	0.000
105	A	197	ILE	0	0.099	0.044	18.917	0.006	0.006	0.000	0.000	0.000	0.000
106	A	198	MET	0	-0.065	-0.027	22.351	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	199	ILE	0	-0.014	-0.008	18.299	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	200	GLY	0	0.062	0.037	21.942	0.010	0.010	0.000	0.000	0.000	0.000
109	A	201	HIS	0	-0.067	-0.051	23.060	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	202	SER	0	-0.025	-0.007	24.990	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	203	GLN	0	0.015	0.005	20.444	0.014	0.014	0.000	0.000	0.000	0.000
112	A	204	MET	0	0.005	0.015	25.326	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	205	ASN	0	-0.118	-0.084	28.062	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	206	ASP	-1	-0.752	-0.854	27.419	0.265	0.265	0.000	0.000	0.000	0.000
115	A	207	VAL	0	0.007	0.011	28.128	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	208	CYS	0	-0.095	-0.046	30.886	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	209	PHE	0	-0.058	-0.032	33.480	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	210	GLN	0	0.077	0.057	34.457	0.011	0.011	0.000	0.000	0.000	0.000
119	A	211	ARG	1	0.914	0.942	33.347	-0.188	-0.188	0.000	0.000	0.000	0.000
120	A	212	SER	0	0.095	0.036	36.766	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	213	LYS	1	0.991	0.987	39.322	-0.110	-0.110	0.000	0.000	0.000	0.000
122	A	214	ALA	0	-0.064	-0.035	37.240	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	215	LEU	0	0.023	0.009	35.612	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	216	LYS	1	0.982	1.019	38.927	-0.117	-0.117	0.000	0.000	0.000	0.000
125	A	217	ARG	1	0.910	0.973	40.972	-0.120	-0.120	0.000	0.000	0.000	0.000
126	A	218	VAL	0	-0.066	-0.029	37.818	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	219	GLY	0	-0.044	-0.021	40.867	0.001	0.001	0.000	0.000	0.000	0.000
128	A	220	LEU	0	0.079	0.046	36.547	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	221	ASP	-1	-0.833	-0.894	40.342	0.129	0.129	0.000	0.000	0.000	0.000
130	A	222	PRO	0	-0.059	-0.031	39.656	0.005	0.005	0.000	0.000	0.000	0.000
131	A	223	SER	0	0.021	0.016	38.251	0.006	0.006	0.000	0.000	0.000	0.000
132	A	224	LEU	0	0.104	0.040	34.964	0.000	0.000	0.000	0.000	0.000	0.000
133	A	225	ILE	0	0.000	0.000	33.453	0.011	0.011	0.000	0.000	0.000	0.000
134	A	226	SER	0	0.017	0.019	30.301	0.006	0.006	0.000	0.000	0.000	0.000
135	A	227	THR	0	-0.017	-0.009	29.030	0.020	0.020	0.000	0.000	0.000	0.000
136	A	228	PHE	0	-0.046	-0.048	29.788	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	229	ALA	0	0.053	0.032	26.150	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	230	GLY	0	0.041	0.019	25.978	0.004	0.004	0.000	0.000	0.000	0.000
139	A	231	SER	0	0.019	0.006	26.950	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	232	THR	0	-0.085	-0.050	29.623	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	233	ILE	0	-0.004	0.019	23.225	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	234	PRO	0	0.040	0.012	27.153	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	235	ARG	1	0.988	0.988	27.022	-0.109	-0.109	0.000	0.000	0.000	0.000
144	A	236	ARG	1	0.860	0.920	26.312	-0.123	-0.123	0.000	0.000	0.000	0.000
145	A	237	SER	0	0.000	0.016	22.327	0.004	0.004	0.000	0.000	0.000	0.000
146	A	238	GLY	0	0.068	0.045	21.457	0.020	0.020	0.000	0.000	0.000	0.000
147	A	239	ALA	0	-0.021	-0.023	19.464	0.020	0.020	0.000	0.000	0.000	0.000
148	A	240	THR	0	0.012	0.003	16.930	0.053	0.053	0.000	0.000	0.000	0.000
149	A	241	GLY	0	0.063	0.012	18.486	0.046	0.046	0.000	0.000	0.000	0.000
150	A	242	VAL	0	-0.046	-0.027	21.557	0.003	0.003	0.000	0.000	0.000	0.000
151	A	243	ALA	0	0.028	0.017	17.800	0.002	0.002	0.000	0.000	0.000	0.000
152	A	244	ILE	0	0.011	0.014	19.313	0.026	0.026	0.000	0.000	0.000	0.000
153	A	245	LYS	1	0.757	0.897	21.429	-0.247	-0.247	0.000	0.000	0.000	0.000
154	A	246	GLY	0	0.043	0.025	24.570	0.021	0.021	0.000	0.000	0.000	0.000
155	A	247	GLY	0	0.037	-0.009	26.804	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	248	GLY	0	0.059	0.018	28.607	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	249	THR	0	-0.080	-0.038	28.593	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	250	LEU	0	-0.004	0.002	25.804	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	251	VAL	0	0.053	0.038	30.283	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	252	ALA	0	-0.010	-0.006	33.494	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	253	GLU	-1	-0.886	-0.946	30.032	0.188	0.188	0.000	0.000	0.000	0.000
162	A	254	ALA	0	0.045	0.024	33.495	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	255	ILE	0	0.054	0.026	35.091	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	256	ARG	1	0.861	0.935	33.992	-0.159	-0.159	0.000	0.000	0.000	0.000
165	A	257	PHE	0	-0.049	-0.020	36.594	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	258	ILE	0	0.065	0.019	38.042	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	259	GLY	0	0.018	0.016	40.861	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	260	ARG	1	0.907	0.939	40.218	-0.101	-0.101	0.000	0.000	0.000	0.000
169	A	261	ALA	0	0.000	0.010	41.575	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	262	MET	0	-0.066	-0.026	43.655	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	263	ALA	0	-0.040	0.002	46.740	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	264	ASP	-1	-0.812	-0.899	45.937	0.054	0.054	0.000	0.000	0.000	0.000
173	A	265	ARG	1	0.946	0.974	45.402	-0.063	-0.063	0.000	0.000	0.000	0.000
174	A	266	GLY	0	-0.011	-0.016	45.481	0.000	0.000	0.000	0.000	0.000	0.000
175	A	267	LEU	0	-0.007	-0.010	40.616	0.001	0.001	0.000	0.000	0.000	0.000
176	A	268	LEU	0	-0.042	-0.033	40.261	0.003	0.003	0.000	0.000	0.000	0.000
177	A	269	ARG	1	0.937	0.967	40.922	-0.038	-0.038	0.000	0.000	0.000	0.000
178	A	270	ASP	-1	-0.763	-0.865	38.460	0.060	0.060	0.000	0.000	0.000	0.000
179	A	271	ILE	0	-0.007	-0.007	36.106	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	272	LYS	1	0.965	0.978	31.808	-0.056	-0.056	0.000	0.000	0.000	0.000
181	A	273	ALA	0	-0.055	-0.047	34.031	0.010	0.010	0.000	0.000	0.000	0.000
182	A	274	LYS	1	0.891	0.972	35.391	-0.076	-0.076	0.000	0.000	0.000	0.000
183	A	275	THR	0	0.042	0.016	31.195	0.009	0.009	0.000	0.000	0.000	0.000
184	A	276	ALA	0	-0.086	-0.044	30.535	0.013	0.013	0.000	0.000	0.000	0.000
185	A	277	TYR	0	0.018	0.006	31.074	0.016	0.016	0.000	0.000	0.000	0.000
186	A	278	GLU	-1	-0.766	-0.892	32.204	0.114	0.114	0.000	0.000	0.000	0.000
187	A	279	LYS	1	0.869	0.933	22.767	-0.204	-0.204	0.000	0.000	0.000	0.000
188	A	280	ILE	0	-0.062	-0.032	27.606	0.022	0.022	0.000	0.000	0.000	0.000
189	A	281	LEU	0	0.044	0.014	28.978	0.019	0.019	0.000	0.000	0.000	0.000
190	A	282	LEU	0	0.017	0.033	25.540	0.007	0.007	0.000	0.000	0.000	0.000
191	A	283	ASN	0	-0.068	-0.017	24.422	0.029	0.029	0.000	0.000	0.000	0.000
192	A	284	LEU	0	0.036	0.003	24.913	0.032	0.032	0.000	0.000	0.000	0.000
193	A	285	LYS	1	0.876	0.934	27.494	-0.173	-0.173	0.000	0.000	0.000	0.000
194	A	286	ASN	0	-0.040	-0.024	21.889	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	287	LYS	1	0.716	0.850	21.589	-0.364	-0.364	0.000	0.000	0.000	0.000
196	A	288	CYS	0	0.006	0.026	23.700	0.011	0.011	0.000	0.000	0.000	0.000
197	A	289	SER	0	0.055	0.035	24.347	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	290	ALA	0	0.048	0.019	25.762	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	291	PRO	0	0.046	0.012	29.144	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	292	GLN	0	0.083	0.032	30.957	0.003	0.003	0.000	0.000	0.000	0.000
201	A	293	GLN	0	-0.047	-0.035	29.504	0.006	0.006	0.000	0.000	0.000	0.000
202	A	294	LYS	1	0.809	0.903	24.893	-0.267	-0.267	0.000	0.000	0.000	0.000
203	A	295	ALA	0	0.038	0.020	31.083	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	296	LEU	0	0.014	0.009	34.590	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	297	VAL	0	-0.003	-0.017	30.668	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	298	ASP	-1	-0.783	-0.884	32.288	0.145	0.145	0.000	0.000	0.000	0.000
207	A	299	GLN	0	-0.025	-0.015	34.314	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	300	VAL	0	-0.047	-0.033	35.893	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	301	ILE	0	-0.078	-0.037	31.446	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	302	GLY	0	-0.022	0.003	36.003	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	303	SER	0	-0.021	0.010	38.823	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	304	ARG	1	0.949	0.971	40.339	-0.051	-0.051	0.000	0.000	0.000	0.000
213	A	305	ASN	0	-0.062	-0.043	41.947	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	306	PRO	0	0.026	0.017	40.231	0.001	0.001	0.000	0.000	0.000	0.000
215	A	307	GLY	0	0.012	-0.007	42.583	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	308	ILE	0	0.031	-0.007	43.669	0.005	0.005	0.000	0.000	0.000	0.000
217	A	309	ALA	0	0.054	0.030	44.670	0.004	0.004	0.000	0.000	0.000	0.000
218	A	310	ASP	-1	-0.743	-0.865	39.919	0.101	0.101	0.000	0.000	0.000	0.000
219	A	311	ILE	0	-0.029	-0.023	40.250	0.009	0.009	0.000	0.000	0.000	0.000
220	A	312	GLU	-1	-0.894	-0.926	41.012	0.099	0.099	0.000	0.000	0.000	0.000
221	A	313	ASP	-1	-0.790	-0.882	39.122	0.115	0.115	0.000	0.000	0.000	0.000
222	A	314	LEU	0	0.004	-0.014	34.782	0.011	0.011	0.000	0.000	0.000	0.000
223	A	315	THR	0	-0.052	-0.037	36.789	0.011	0.011	0.000	0.000	0.000	0.000
224	A	316	LEU	0	-0.028	-0.015	38.537	0.007	0.007	0.000	0.000	0.000	0.000
225	A	317	LEU	0	0.035	0.026	32.095	0.007	0.007	0.000	0.000	0.000	0.000
226	A	318	ALA	0	-0.004	-0.019	33.821	0.013	0.013	0.000	0.000	0.000	0.000
227	A	319	ARG	1	0.864	0.896	34.319	-0.118	-0.118	0.000	0.000	0.000	0.000
228	A	320	SER	0	0.032	0.005	34.230	0.007	0.007	0.000	0.000	0.000	0.000
229	A	321	MET	0	-0.092	-0.020	30.249	0.015	0.015	0.000	0.000	0.000	0.000
230	A	322	VAL	0	-0.038	-0.015	30.548	0.017	0.017	0.000	0.000	0.000	0.000
231	A	323	VAL	0	-0.040	-0.009	32.378	0.006	0.006	0.000	0.000	0.000	0.000
232	A	324	VAL	0	0.003	0.001	28.622	0.007	0.007	0.000	0.000	0.000	0.000
233	A	325	ARG	1	0.877	0.935	26.640	-0.267	-0.267	0.000	0.000	0.000	0.000
234	A	326	PRO	0	-0.036	-0.015	25.445	0.013	0.013	0.000	0.000	0.000	0.000
235	A	327	SER	0	-0.011	-0.010	19.907	0.037	0.037	0.000	0.000	0.000	0.000
236	A	328	VAL	0	-0.080	-0.029	21.309	0.000	0.000	0.000	0.000	0.000	0.000
237	A	329	ALA	0	-0.035	-0.030	16.619	0.052	0.052	0.000	0.000	0.000	0.000
238	A	330	SER	0	0.070	0.039	17.420	-0.071	-0.071	0.000	0.000	0.000	0.000
239	A	331	LYS	1	0.915	0.953	13.477	-0.799	-0.799	0.000	0.000	0.000	0.000
240	A	332	VAL	0	0.032	0.030	15.955	-0.092	-0.092	0.000	0.000	0.000	0.000
241	A	333	VAL	0	-0.074	-0.030	16.866	0.050	0.050	0.000	0.000	0.000	0.000
242	A	334	LEU	0	0.011	0.004	19.216	-0.048	-0.048	0.000	0.000	0.000	0.000
243	A	335	PRO	0	-0.024	-0.005	21.566	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	336	ILE	0	0.030	0.003	21.870	0.007	0.007	0.000	0.000	0.000	0.000
245	A	337	SER	0	0.010	0.010	23.584	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	338	ILE	0	0.002	-0.007	21.299	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	339	TYR	0	-0.017	-0.033	17.724	0.015	0.015	0.000	0.000	0.000	0.000
248	A	340	ALA	0	0.015	0.007	20.900	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	341	LYS	1	0.753	0.870	23.379	-0.133	-0.133	0.000	0.000	0.000	0.000
250	A	342	ILE	0	-0.016	0.005	16.717	0.003	0.003	0.000	0.000	0.000	0.000
251	A	343	PRO	0	0.023	-0.001	19.876	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	344	GLN	0	0.016	0.006	21.281	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	345	LEU	0	-0.028	0.002	20.423	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	346	GLY	0	0.022	0.026	21.300	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	347	PHE	0	-0.062	-0.022	18.958	-0.029	-0.029	0.000	0.000	0.000	0.000
256	A	348	ASN	0	-0.049	-0.043	13.186	0.085	0.085	0.000	0.000	0.000	0.000
257	A	349	VAL	0	0.046	0.041	10.002	-0.081	-0.081	0.000	0.000	0.000	0.000
258	A	350	GLU	-1	-0.850	-0.908	10.798	-0.464	-0.464	0.000	0.000	0.000	0.000
259	A	351	GLU	-1	-0.785	-0.914	6.707	1.226	1.226	0.000	0.000	0.000	0.000
260	A	352	TYR	0	0.016	0.000	8.412	-0.060	-0.060	0.000	0.000	0.000	0.000
261	A	353	SER	0	0.030	0.015	8.128	0.566	0.566	0.000	0.000	0.000	0.000
262	A	354	MET	0	0.025	0.017	9.699	-0.303	-0.303	0.000	0.000	0.000	0.000
263	A	355	VAL	0	-0.055	-0.030	9.320	-0.173	-0.173	0.000	0.000	0.000	0.000
264	A	356	GLY	0	0.005	-0.006	10.671	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	357	TYR	0	0.026	0.001	11.653	-0.086	-0.086	0.000	0.000	0.000	0.000
266	A	358	GLU	-1	-0.784	-0.879	9.148	1.674	1.674	0.000	0.000	0.000	0.000
267	A	359	ALA	0	0.019	0.017	12.589	-0.161	-0.161	0.000	0.000	0.000	0.000
268	A	360	MET	0	-0.053	-0.008	15.132	-0.150	-0.150	0.000	0.000	0.000	0.000
269	A	361	ALA	0	0.019	0.005	15.953	-0.087	-0.087	0.000	0.000	0.000	0.000
270	A	362	LEU	0	0.007	0.009	16.829	-0.069	-0.069	0.000	0.000	0.000	0.000
271	A	363	TYR	0	-0.044	-0.037	18.561	-0.063	-0.063	0.000	0.000	0.000	0.000
272	A	364	ASN	0	0.020	-0.006	21.177	-0.043	-0.043	0.000	0.000	0.000	0.000
273	A	365	MET	0	0.022	0.029	20.570	-0.034	-0.034	0.000	0.000	0.000	0.000
274	A	366	ALA	0	0.000	0.031	22.892	-0.031	-0.031	0.000	0.000	0.000	0.000
275	A	367	THR	0	0.015	-0.012	24.426	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	368	PRO	0	-0.011	0.006	26.451	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	369	VAL	0	0.048	0.022	28.955	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	370	SER	0	-0.013	-0.004	32.638	0.003	0.003	0.000	0.000	0.000	0.000
279	A	371	ILE	0	-0.018	-0.011	34.298	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	372	LEU	0	-0.047	-0.028	37.594	0.010	0.010	0.000	0.000	0.000	0.000
281	A	373	ARG	1	0.773	0.878	38.951	-0.126	-0.126	0.000	0.000	0.000	0.000
282	A	374	MET	0	0.083	0.034	43.008	0.001	0.001	0.000	0.000	0.000	0.000
283	A	375	GLY	0	-0.024	-0.013	44.581	0.004	0.004	0.000	0.000	0.000	0.000
284	A	376	ASP	-1	-0.767	-0.873	39.807	0.135	0.135	0.000	0.000	0.000	0.000
285	A	377	ASP	-1	-0.779	-0.877	40.229	0.132	0.132	0.000	0.000	0.000	0.000
286	A	378	ALA	0	0.086	0.034	37.773	0.009	0.009	0.000	0.000	0.000	0.000
287	A	379	LYS	1	0.945	0.999	34.176	-0.165	-0.165	0.000	0.000	0.000	0.000
288	A	380	ASP	-1	-0.721	-0.859	34.867	0.164	0.164	0.000	0.000	0.000	0.000
289	A	381	LYS	1	0.763	0.867	34.646	-0.134	-0.134	0.000	0.000	0.000	0.000
290	A	382	SER	0	0.042	-0.006	31.584	0.012	0.012	0.000	0.000	0.000	0.000
291	A	383	GLN	0	-0.002	0.018	30.319	0.012	0.012	0.000	0.000	0.000	0.000
292	A	384	LEU	0	-0.009	-0.003	30.013	0.019	0.019	0.000	0.000	0.000	0.000
293	A	385	PHE	0	0.052	0.029	25.878	0.017	0.017	0.000	0.000	0.000	0.000
294	A	386	PHE	0	0.031	0.024	24.109	0.022	0.022	0.000	0.000	0.000	0.000
295	A	387	MET	0	0.020	0.008	25.028	0.024	0.024	0.000	0.000	0.000	0.000
296	A	388	SER	0	-0.058	-0.043	25.450	0.015	0.015	0.000	0.000	0.000	0.000
297	A	389	CYS	0	-0.031	0.000	22.130	0.019	0.019	0.000	0.000	0.000	0.000
298	A	390	PHE	0	-0.028	-0.032	18.870	0.061	0.061	0.000	0.000	0.000	0.000
299	A	391	GLY	0	-0.007	0.001	21.642	0.023	0.023	0.000	0.000	0.000	0.000
300	A	392	ALA	0	-0.023	-0.013	23.503	0.002	0.002	0.000	0.000	0.000	0.000
301	A	393	ALA	0	-0.035	-0.007	25.189	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	394	TYR	0	-0.100	-0.084	27.255	-0.028	-0.028	0.000	0.000	0.000	0.000
303	A	395	GLU	-1	-0.870	-0.911	23.566	0.398	0.398	0.000	0.000	0.000	0.000
304	A	396	ASP	-1	-0.830	-0.909	26.916	0.223	0.223	0.000	0.000	0.000	0.000
305	A	397	LEU	0	0.015	-0.011	28.489	0.013	0.013	0.000	0.000	0.000	0.000
306	A	398	ARG	1	0.853	0.948	30.724	-0.194	-0.194	0.000	0.000	0.000	0.000
307	A	399	VAL	0	0.027	0.009	24.359	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	400	LEU	0	-0.006	0.003	25.027	0.016	0.016	0.000	0.000	0.000	0.000
309	A	401	SER	0	0.014	-0.021	27.140	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	402	ALA	0	-0.046	0.003	27.447	-0.014	-0.014	0.000	0.000	0.000	0.000
311	A	403	LEU	0	0.019	0.020	21.959	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	404	THR	0	0.034	0.009	25.545	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	405	GLY	0	0.027	0.027	27.582	-0.016	-0.016	0.000	0.000	0.000	0.000
314	A	406	THR	0	-0.023	-0.030	30.572	-0.026	-0.026	0.000	0.000	0.000	0.000
315	A	407	GLU	-1	-0.968	-0.983	32.193	0.169	0.169	0.000	0.000	0.000	0.000
316	A	408	PHE	0	-0.048	-0.027	27.991	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	409	LYS	1	0.889	0.922	33.691	-0.156	-0.156	0.000	0.000	0.000	0.000
318	A	410	PRO	0	0.056	0.016	35.583	0.009	0.009	0.000	0.000	0.000	0.000
319	A	411	ARG	1	0.840	0.919	35.748	-0.168	-0.168	0.000	0.000	0.000	0.000
320	A	412	SER	0	-0.013	-0.012	37.778	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	413	ALA	0	0.038	0.023	39.892	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	414	LEU	0	-0.088	-0.028	34.840	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	415	LYS	1	0.876	0.935	39.410	-0.133	-0.133	0.000	0.000	0.000	0.000
324	A	416	CYS	0	0.020	0.007	36.926	0.001	0.001	0.000	0.000	0.000	0.000
325	A	417	LYS	1	0.824	0.923	39.706	-0.101	-0.101	0.000	0.000	0.000	0.000
326	A	418	GLY	0	0.026	0.016	36.043	0.007	0.007	0.000	0.000	0.000	0.000
327	A	419	PHE	0	0.037	0.016	31.128	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	420	HIS	0	-0.024	-0.002	34.986	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	421	VAL	0	0.056	0.028	36.630	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	422	PRO	0	-0.068	-0.025	40.154	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	423	ALA	0	0.069	0.020	42.547	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	424	LYS	1	0.940	0.969	45.146	-0.087	-0.087	0.000	0.000	0.000	0.000
333	A	425	GLU	-1	-0.768	-0.861	44.522	0.098	0.098	0.000	0.000	0.000	0.000
334	A	426	GLN	0	-0.051	-0.049	41.909	0.002	0.002	0.000	0.000	0.000	0.000
335	A	427	VAL	0	0.028	0.016	45.883	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	428	GLU	-1	-0.934	-0.974	46.110	0.056	0.056	0.000	0.000	0.000	0.000
337	A	429	GLY	0	0.059	0.011	45.761	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	430	MET	0	-0.052	-0.019	42.334	0.001	0.001	0.000	0.000	0.000	0.000
339	A	431	GLY	0	0.072	0.028	42.880	0.001	0.001	0.000	0.000	0.000	0.000
340	A	432	ALA	0	-0.015	-0.018	37.533	0.005	0.005	0.000	0.000	0.000	0.000
341	A	433	ALA	0	0.027	0.013	36.934	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	434	LEU	0	0.060	0.025	31.671	0.007	0.007	0.000	0.000	0.000	0.000
343	A	435	MET	0	-0.107	-0.029	29.340	0.002	0.002	0.000	0.000	0.000	0.000
344	A	436	SER	0	0.005	-0.018	29.839	0.012	0.012	0.000	0.000	0.000	0.000
345	A	437	ILE	0	-0.022	0.003	28.074	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	438	LYS	1	0.872	0.943	25.806	-0.232	-0.232	0.000	0.000	0.000	0.000
347	A	439	LEU	0	-0.059	-0.036	20.412	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	440	GLN	0	0.037	0.023	24.030	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	441	PHE	0	-0.017	-0.017	22.728	0.001	0.001	0.000	0.000	0.000	0.000
350	A	442	TRP	0	-0.028	-0.040	12.830	0.111	0.111	0.000	0.000	0.000	0.000
351	A	443	ALA	0	0.063	0.027	17.454	-0.020	-0.020	0.000	0.000	0.000	0.000
352	A	444	PRO	0	-0.041	-0.012	12.720	0.033	0.033	0.000	0.000	0.000	0.000
353	A	445	MET	0	0.026	0.031	14.545	-0.103	-0.103	0.000	0.000	0.000	0.000
354	A	446	THR	0	-0.007	-0.023	13.871	0.189	0.189	0.000	0.000	0.000	0.000
355	A	447	ARG	1	0.923	0.955	12.102	-1.076	-1.076	0.000	0.000	0.000	0.000
356	A	448	SER	0	-0.010	-0.008	16.119	-0.031	-0.031	0.000	0.000	0.000	0.000
357	A	449	GLY	0	0.013	-0.006	19.432	-0.013	-0.013	0.000	0.000	0.000	0.000
358	A	450	GLY	0	0.013	0.009	22.004	-0.023	-0.023	0.000	0.000	0.000	0.000
359	A	451	ASN	0	-0.028	-0.017	20.843	0.002	0.002	0.000	0.000	0.000	0.000
360	A	452	GLU	-1	-0.778	-0.847	23.884	0.289	0.289	0.000	0.000	0.000	0.000
361	A	453	VAL	0	-0.038	-0.025	22.883	0.000	0.000	0.000	0.000	0.000	0.000
362	A	454	GLY	0	0.029	0.021	26.239	-0.014	-0.014	0.000	0.000	0.000	0.000
363	A	455	GLY	0	-0.034	-0.014	27.927	-0.016	-0.016	0.000	0.000	0.000	0.000
364	A	456	ASP	-1	-0.861	-0.915	29.525	0.172	0.172	0.000	0.000	0.000	0.000
365	A	457	GLY	0	0.044	0.032	30.396	0.006	0.006	0.000	0.000	0.000	0.000
366	A	458	GLY	0	0.045	-0.011	30.451	-0.014	-0.014	0.000	0.000	0.000	0.000
367	A	459	SER	0	-0.056	-0.024	29.386	0.005	0.005	0.000	0.000	0.000	0.000
368	A	460	GLY	0	0.061	0.045	31.543	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	461	GLN	0	-0.046	-0.029	32.405	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	462	ILE	0	-0.006	-0.004	35.114	0.005	0.005	0.000	0.000	0.000	0.000
371	A	463	SER	0	-0.007	-0.019	37.502	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	464	CYS	0	0.006	0.006	40.583	0.001	0.001	0.000	0.000	0.000	0.000
373	A	465	SER	0	0.057	0.033	43.103	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	466	PRO	0	-0.074	-0.040	45.980	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	467	VAL	0	0.045	0.035	47.328	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	468	PHE	0	0.045	0.024	47.720	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	469	ALA	0	0.013	0.008	51.594	0.003	0.003	0.000	0.000	0.000	0.000
378	A	470	VAL	0	0.028	0.008	51.046	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	471	GLU	-1	-0.877	-0.922	52.357	0.059	0.059	0.000	0.000	0.000	0.000
380	A	472	ARG	1	0.820	0.892	47.484	-0.060	-0.060	0.000	0.000	0.000	0.000
381	A	473	PRO	0	0.023	-0.004	45.646	0.000	0.000	0.000	0.000	0.000	0.000
382	A	474	ILE	0	-0.027	0.000	46.483	0.002	0.002	0.000	0.000	0.000	0.000
383	A	475	ALA	0	-0.004	0.009	40.964	0.003	0.003	0.000	0.000	0.000	0.000
384	A	476	LEU	0	0.023	0.010	41.315	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	477	SER	0	-0.011	0.003	35.907	0.005	0.005	0.000	0.000	0.000	0.000
386	A	478	LYS	1	0.983	0.971	39.061	-0.101	-0.101	0.000	0.000	0.000	0.000
387	A	479	GLN	0	-0.004	-0.011	35.196	-0.010	-0.010	0.000	0.000	0.000	0.000
388	A	480	ALA	0	0.067	0.038	35.467	0.004	0.004	0.000	0.000	0.000	0.000
389	A	481	VAL	0	0.033	0.014	36.453	0.000	0.000	0.000	0.000	0.000	0.000
390	A	482	ARG	1	0.880	0.950	38.589	-0.127	-0.127	0.000	0.000	0.000	0.000
391	A	483	ARG	1	0.887	0.944	31.927	-0.160	-0.160	0.000	0.000	0.000	0.000
392	A	484	MET	0	-0.026	-0.012	36.381	0.001	0.001	0.000	0.000	0.000	0.000
393	A	485	LEU	0	-0.011	-0.003	38.241	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	486	SER	0	-0.050	-0.045	37.684	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	487	MET	0	-0.079	-0.024	32.476	0.003	0.003	0.000	0.000	0.000	0.000
396	A	488	ASN	0	0.007	-0.009	35.883	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	489	ILE	0	0.030	0.027	36.502	0.003	0.003	0.000	0.000	0.000	0.000
398	A	490	GLU	-1	-0.928	-0.970	35.909	0.096	0.096	0.000	0.000	0.000	0.000
399	A	491	GLY	0	0.038	0.012	39.203	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	492	ARG	1	0.866	0.932	42.426	-0.082	-0.082	0.000	0.000	0.000	0.000
401	A	493	ASP	-1	-0.869	-0.910	41.592	0.079	0.079	0.000	0.000	0.000	0.000
402	A	494	ALA	0	-0.063	-0.050	41.073	0.002	0.002	0.000	0.000	0.000	0.000
403	A	495	ASP	-1	-0.843	-0.919	43.223	0.096	0.096	0.000	0.000	0.000	0.000
404	A	496	VAL	0	-0.004	0.006	37.737	0.005	0.005	0.000	0.000	0.000	0.000
405	A	497	LYS	1	0.882	0.922	40.115	-0.092	-0.092	0.000	0.000	0.000	0.000
406	A	498	GLY	0	0.069	0.048	41.816	0.004	0.004	0.000	0.000	0.000	0.000
407	A	499	ASN	0	-0.007	0.002	38.714	0.001	0.001	0.000	0.000	0.000	0.000
408	A	500	LEU	0	-0.049	-0.031	34.876	0.008	0.008	0.000	0.000	0.000	0.000
409	A	501	LEU	0	0.021	0.014	37.988	0.007	0.007	0.000	0.000	0.000	0.000
410	A	502	LYS	1	0.855	0.909	40.670	-0.115	-0.115	0.000	0.000	0.000	0.000
411	A	503	MET	0	-0.042	-0.012	32.458	0.005	0.005	0.000	0.000	0.000	0.000
412	A	504	MET	0	-0.062	-0.013	36.549	0.008	0.008	0.000	0.000	0.000	0.000
413	A	505	ASN	0	0.045	0.017	37.984	0.005	0.005	0.000	0.000	0.000	0.000
414	A	506	ASP	-1	-0.816	-0.921	38.790	0.123	0.123	0.000	0.000	0.000	0.000
415	A	507	SER	0	-0.045	-0.015	34.775	0.007	0.007	0.000	0.000	0.000	0.000
416	A	508	MET	0	-0.054	-0.029	36.849	0.003	0.003	0.000	0.000	0.000	0.000
417	A	509	ALA	0	0.030	0.039	39.206	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	510	LYS	1	0.896	0.959	36.877	-0.152	-0.152	0.000	0.000	0.000	0.000
419	A	511	LYS	1	0.914	0.943	38.875	-0.115	-0.115	0.000	0.000	0.000	0.000
420	A	512	THR	0	0.099	0.050	38.673	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	513	SER	0	-0.046	-0.030	34.126	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	514	GLY	0	0.043	0.025	32.342	0.003	0.003	0.000	0.000	0.000	0.000
423	A	515	ASN	0	-0.039	-0.009	29.337	0.019	0.019	0.000	0.000	0.000	0.000
424	A	516	ALA	0	0.056	0.023	25.536	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	517	PHE	0	0.006	-0.008	19.283	0.016	0.016	0.000	0.000	0.000	0.000
426	A	518	ILE	0	0.044	0.015	22.071	0.020	0.020	0.000	0.000	0.000	0.000
427	A	519	GLY	0	0.038	0.023	22.165	0.011	0.011	0.000	0.000	0.000	0.000
428	A	520	LYS	1	0.855	0.933	15.188	-0.667	-0.667	0.000	0.000	0.000	0.000
429	A	521	LYS	1	0.853	0.917	19.888	-0.312	-0.312	0.000	0.000	0.000	0.000
430	A	522	MET	0	-0.031	-0.001	19.767	0.054	0.054	0.000	0.000	0.000	0.000
431	A	523	PHE	0	0.035	0.007	17.814	0.001	0.001	0.000	0.000	0.000	0.000
432	A	524	GLN	0	0.071	0.013	20.055	-0.018	-0.018	0.000	0.000	0.000	0.000
433	A	525	ILE	0	-0.036	-0.010	19.085	0.040	0.040	0.000	0.000	0.000	0.000
434	A	526	SER	0	0.050	0.033	18.790	0.021	0.021	0.000	0.000	0.000	0.000
435	A	527	ASP	-1	-0.855	-0.917	16.823	0.419	0.419	0.000	0.000	0.000	0.000
436	A	528	LYS	1	0.868	0.929	9.244	-0.741	-0.741	0.000	0.000	0.000	0.000
437	A	529	ASN	0	-0.021	-0.034	10.473	0.089	0.089	0.000	0.000	0.000	0.000
438	A	530	LYS	1	0.820	0.927	11.243	-0.905	-0.905	0.000	0.000	0.000	0.000
439	A	531	THR	0	0.041	0.015	15.844	-0.025	-0.025	0.000	0.000	0.000	0.000
440	A	532	ASN	0	-0.014	0.000	17.886	-0.052	-0.052	0.000	0.000	0.000	0.000
441	A	533	PRO	0	0.001	0.004	20.711	0.022	0.022	0.000	0.000	0.000	0.000
442	A	534	VAL	0	0.001	0.017	22.258	-0.033	-0.033	0.000	0.000	0.000	0.000
443	A	535	GLU	-1	-0.819	-0.912	24.943	0.281	0.281	0.000	0.000	0.000	0.000
444	A	536	ILE	0	-0.014	0.021	27.658	-0.009	-0.009	0.000	0.000	0.000	0.000
445	A	537	GLN	0	0.015	0.001	29.688	0.002	0.002	0.000	0.000	0.000	0.000
446	A	538	ILE	0	-0.027	-0.008	27.837	0.009	0.009	0.000	0.000	0.000	0.000
447	A	539	LYS	1	0.885	0.928	30.682	-0.225	-0.225	0.000	0.000	0.000	0.000
448	A	540	GLN	0	0.039	-0.002	34.039	0.000	0.000	0.000	0.000	0.000	0.000
449	A	541	THR	0	0.023	0.014	36.453	-0.006	-0.006	0.000	0.000	0.000	0.000
450	A	542	ILE	0	-0.026	0.007	34.030	-0.006	-0.006	0.000	0.000	0.000	0.000
451	A	543	PRO	0	0.035	0.016	36.432	0.005	0.005	0.000	0.000	0.000	0.000
452	A	544	ASN	0	0.001	-0.015	32.673	-0.005	-0.005	0.000	0.000	0.000	0.000
453	A	545	PHE	0	0.018	0.010	32.598	0.013	0.013	0.000	0.000	0.000	0.000
454	A	546	PHE	0	0.071	0.042	32.108	-0.013	-0.013	0.000	0.000	0.000	0.000
455	A	547	PHE	0	-0.037	-0.032	32.998	-0.014	-0.014	0.000	0.000	0.000	0.000
456	A	548	GLY	0	-0.035	-0.003	36.401	-0.008	-0.008	0.000	0.000	0.000	0.000
457	A	549	ARG	1	0.782	0.869	38.468	-0.124	-0.124	0.000	0.000	0.000	0.000
458	A	550	ASP	-1	-0.770	-0.855	42.173	0.116	0.116	0.000	0.000	0.000	0.000

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