FMO DATABASE

FMODB ID: 6GYNZ

Calculation Name: 1QS1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QS1

Chain ID: A

ChEMBL ID:

UniProt ID: Q844J9

Base Structure: X-ray

Registration Date: 2023-09-27

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	402
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7091203.924598
FMO2-HF: Nuclear repulsion	6931451.888202
FMO2-HF: Total energy	-159752.036396
FMO2-MP2: Total energy	-160219.548278

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:60:THR)

Summations of interaction energy for fragment #1(A:60: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.
2.691	3.987	-0.013	-0.58	-0.703	0.003

Interaction energy analysis for fragmet #1(A:60:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.023

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	62	LYS	1	0.920	0.961	3.802	0.511	1.807	-0.013	-0.580	-0.703	0.003
4	A	63	VAL	0	-0.021	-0.014	5.296	0.958	0.958	0.000	0.000	0.000	0.000
5	A	64	GLU	-1	-1.007	-0.991	7.390	-0.886	-0.886	0.000	0.000	0.000	0.000
6	A	65	ASP	-1	-0.751	-0.887	9.858	-0.469	-0.469	0.000	0.000	0.000	0.000
7	A	66	PHE	0	-0.006	0.000	11.671	0.042	0.042	0.000	0.000	0.000	0.000
8	A	67	LYS	1	0.918	0.967	11.673	0.381	0.381	0.000	0.000	0.000	0.000
9	A	68	GLU	-1	-0.931	-0.971	15.879	-0.125	-0.125	0.000	0.000	0.000	0.000
10	A	69	ASP	-1	-0.887	-0.925	18.670	-0.245	-0.245	0.000	0.000	0.000	0.000
11	A	70	LYS	1	0.975	0.971	20.156	0.135	0.135	0.000	0.000	0.000	0.000
12	A	71	GLU	-1	-0.902	-0.948	22.598	-0.201	-0.201	0.000	0.000	0.000	0.000
13	A	72	LYS	1	0.993	1.000	15.262	0.494	0.494	0.000	0.000	0.000	0.000
14	A	73	ALA	0	0.001	-0.001	18.849	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	74	LYS	1	0.956	0.978	19.778	0.176	0.176	0.000	0.000	0.000	0.000
16	A	75	GLU	-1	-0.972	-0.978	21.870	-0.280	-0.280	0.000	0.000	0.000	0.000
17	A	76	TRP	0	0.042	0.014	15.172	0.020	0.020	0.000	0.000	0.000	0.000
18	A	77	GLY	0	0.015	-0.011	20.017	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	78	LYS	1	0.899	0.951	21.826	0.230	0.230	0.000	0.000	0.000	0.000
20	A	79	GLU	-1	-0.933	-0.983	22.002	-0.251	-0.251	0.000	0.000	0.000	0.000
21	A	80	LYS	1	0.874	0.945	17.272	0.549	0.549	0.000	0.000	0.000	0.000
22	A	81	GLU	-1	-0.946	-0.964	21.861	-0.179	-0.179	0.000	0.000	0.000	0.000
23	A	82	LYS	1	0.900	0.945	24.966	0.236	0.236	0.000	0.000	0.000	0.000
24	A	83	GLU	-1	-0.872	-0.916	20.760	-0.389	-0.389	0.000	0.000	0.000	0.000
25	A	84	TRP	0	-0.040	-0.003	24.916	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	85	LYS	1	0.917	0.960	25.931	0.216	0.216	0.000	0.000	0.000	0.000
27	A	86	LEU	0	0.025	0.028	28.500	0.013	0.013	0.000	0.000	0.000	0.000
28	A	87	THR	0	0.015	-0.002	31.309	0.000	0.000	0.000	0.000	0.000	0.000
29	A	88	ALA	0	0.024	-0.006	34.572	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	89	THR	0	0.015	0.002	36.746	0.001	0.001	0.000	0.000	0.000	0.000
31	A	90	GLU	-1	-0.782	-0.886	32.987	-0.118	-0.118	0.000	0.000	0.000	0.000
32	A	91	LYS	1	0.937	0.966	30.611	0.158	0.158	0.000	0.000	0.000	0.000
33	A	92	GLY	0	-0.001	0.008	33.390	0.000	0.000	0.000	0.000	0.000	0.000
34	A	93	LYS	1	0.938	0.970	35.586	0.078	0.078	0.000	0.000	0.000	0.000
35	A	94	MET	0	0.044	0.030	28.651	0.005	0.005	0.000	0.000	0.000	0.000
36	A	95	ASN	0	0.010	-0.002	31.621	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	96	ASN	0	0.032	0.020	33.335	0.003	0.003	0.000	0.000	0.000	0.000
38	A	97	PHE	0	0.003	0.013	30.198	0.005	0.005	0.000	0.000	0.000	0.000
39	A	98	LEU	0	-0.030	-0.023	28.172	0.003	0.003	0.000	0.000	0.000	0.000
40	A	99	ASP	-1	-0.886	-0.945	31.901	-0.099	-0.099	0.000	0.000	0.000	0.000
41	A	100	ASN	0	-0.065	-0.028	34.972	0.006	0.006	0.000	0.000	0.000	0.000
42	A	101	LYS	1	0.964	0.992	36.724	0.071	0.071	0.000	0.000	0.000	0.000
43	A	102	ASN	0	-0.048	-0.045	39.742	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	103	ASP	-1	-0.833	-0.910	39.652	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	104	ILE	0	0.010	0.012	36.163	0.002	0.002	0.000	0.000	0.000	0.000
46	A	105	LYS	1	0.870	0.940	29.747	0.093	0.093	0.000	0.000	0.000	0.000
47	A	106	THR	0	-0.053	-0.032	34.802	0.000	0.000	0.000	0.000	0.000	0.000
48	A	107	ASN	0	0.044	0.016	37.144	0.006	0.006	0.000	0.000	0.000	0.000
49	A	108	TYR	0	-0.005	0.017	30.568	0.003	0.003	0.000	0.000	0.000	0.000
50	A	109	LYS	1	0.866	0.936	32.072	0.021	0.021	0.000	0.000	0.000	0.000
51	A	110	GLU	-1	-0.807	-0.906	34.834	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	111	ILE	0	-0.001	0.025	37.239	0.003	0.003	0.000	0.000	0.000	0.000
53	A	112	THR	0	-0.046	-0.026	32.769	0.003	0.003	0.000	0.000	0.000	0.000
54	A	113	PHE	0	-0.030	0.001	33.033	0.004	0.004	0.000	0.000	0.000	0.000
55	A	114	SER	0	-0.040	-0.055	38.164	0.004	0.004	0.000	0.000	0.000	0.000
56	A	115	MET	0	-0.070	-0.030	41.452	0.001	0.001	0.000	0.000	0.000	0.000
57	A	116	ALA	0	0.063	0.022	43.818	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	117	GLY	0	0.011	0.004	44.735	0.002	0.002	0.000	0.000	0.000	0.000
59	A	118	SER	0	-0.083	-0.035	43.954	0.000	0.000	0.000	0.000	0.000	0.000
60	A	119	PHE	0	-0.008	-0.001	42.023	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	120	GLU	-1	-0.908	-0.957	42.670	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	121	ASP	-1	-0.933	-0.964	43.668	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	122	GLU	-1	-0.874	-0.960	39.492	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	123	ILE	0	0.001	-0.001	38.639	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	124	LYS	1	0.918	0.957	38.806	0.040	0.040	0.000	0.000	0.000	0.000
66	A	125	ASP	-1	-0.899	-0.949	37.491	-0.072	-0.072	0.000	0.000	0.000	0.000
67	A	126	LEU	0	-0.021	-0.023	33.813	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	127	LYS	1	0.925	0.980	34.084	0.045	0.045	0.000	0.000	0.000	0.000
69	A	128	GLU	-1	-0.913	-0.959	34.648	-0.079	-0.079	0.000	0.000	0.000	0.000
70	A	129	ILE	0	-0.033	-0.033	30.448	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	130	ASP	-1	-0.876	-0.916	29.934	-0.084	-0.084	0.000	0.000	0.000	0.000
72	A	131	LYS	1	0.994	1.003	29.496	0.064	0.064	0.000	0.000	0.000	0.000
73	A	132	MET	0	-0.072	-0.004	29.459	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	133	PHE	0	0.018	-0.003	23.779	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	134	ASP	-1	-0.911	-0.943	24.974	-0.111	-0.111	0.000	0.000	0.000	0.000
76	A	135	LYS	1	0.765	0.869	27.048	0.131	0.131	0.000	0.000	0.000	0.000
77	A	136	THR	0	-0.077	-0.012	21.837	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	137	ASN	0	-0.002	-0.017	21.110	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	138	LEU	0	0.029	0.038	15.159	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	139	SER	0	-0.006	-0.024	16.975	-0.066	-0.066	0.000	0.000	0.000	0.000
81	A	140	ASN	0	-0.070	-0.066	12.764	0.017	0.017	0.000	0.000	0.000	0.000
82	A	141	SER	0	0.065	0.041	9.076	0.240	0.240	0.000	0.000	0.000	0.000
83	A	142	ILE	0	-0.036	-0.018	10.832	-0.135	-0.135	0.000	0.000	0.000	0.000
84	A	143	ILE	0	0.011	0.023	7.798	0.071	0.071	0.000	0.000	0.000	0.000
85	A	144	THR	0	-0.083	-0.027	11.658	0.059	0.059	0.000	0.000	0.000	0.000
86	A	145	TYR	0	-0.045	-0.067	13.570	0.051	0.051	0.000	0.000	0.000	0.000
87	A	146	LYS	1	0.933	0.970	17.884	0.129	0.129	0.000	0.000	0.000	0.000
88	A	147	ASN	0	-0.028	0.004	21.143	0.002	0.002	0.000	0.000	0.000	0.000
89	A	148	VAL	0	0.042	0.016	23.464	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	149	GLU	-1	-0.796	-0.841	25.725	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	150	PRO	0	0.003	0.007	26.812	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	151	THR	0	-0.036	-0.072	27.891	0.002	0.002	0.000	0.000	0.000	0.000
93	A	152	THR	0	-0.067	-0.046	27.259	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	153	ILE	0	-0.023	-0.018	22.865	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	154	GLY	0	-0.004	-0.016	25.989	0.009	0.009	0.000	0.000	0.000	0.000
96	A	155	PHE	0	-0.011	0.013	26.479	0.006	0.006	0.000	0.000	0.000	0.000
97	A	156	ASN	0	-0.050	-0.051	28.489	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	157	LYS	1	0.897	0.968	30.895	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	158	SER	0	-0.034	-0.011	31.813	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	159	LEU	0	0.047	0.019	26.257	0.004	0.004	0.000	0.000	0.000	0.000
101	A	160	THR	0	-0.061	-0.048	29.436	0.003	0.003	0.000	0.000	0.000	0.000
102	A	161	GLU	-1	-0.849	-0.911	31.664	0.019	0.019	0.000	0.000	0.000	0.000
103	A	162	GLY	0	0.017	0.019	34.277	0.000	0.000	0.000	0.000	0.000	0.000
104	A	163	ASN	0	-0.017	-0.033	31.208	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	164	THR	0	0.005	0.001	29.772	0.000	0.000	0.000	0.000	0.000	0.000
106	A	165	ILE	0	-0.035	-0.032	25.713	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	166	ASN	0	0.076	0.056	28.979	0.009	0.009	0.000	0.000	0.000	0.000
108	A	167	SER	0	0.002	-0.031	28.875	0.002	0.002	0.000	0.000	0.000	0.000
109	A	168	ASP	-1	-0.874	-0.934	28.540	0.055	0.055	0.000	0.000	0.000	0.000
110	A	169	ALA	0	-0.017	0.001	28.764	0.003	0.003	0.000	0.000	0.000	0.000
111	A	170	MET	0	-0.033	-0.016	21.784	0.002	0.002	0.000	0.000	0.000	0.000
112	A	171	ALA	0	-0.015	0.010	24.383	0.007	0.007	0.000	0.000	0.000	0.000
113	A	172	GLN	0	0.063	0.021	25.691	0.002	0.002	0.000	0.000	0.000	0.000
114	A	173	PHE	0	-0.028	-0.014	20.526	0.002	0.002	0.000	0.000	0.000	0.000
115	A	174	LYS	1	0.908	0.934	19.646	-0.112	-0.112	0.000	0.000	0.000	0.000
116	A	175	GLU	-1	-0.934	-0.946	21.686	0.099	0.099	0.000	0.000	0.000	0.000
117	A	176	GLN	0	-0.044	-0.019	24.234	0.002	0.002	0.000	0.000	0.000	0.000
118	A	177	PHE	0	-0.051	-0.041	20.255	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	178	LEU	0	-0.061	-0.030	15.392	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	179	ASP	-1	-0.882	-0.931	14.983	0.275	0.275	0.000	0.000	0.000	0.000
121	A	180	ARG	1	0.907	0.973	16.784	-0.110	-0.110	0.000	0.000	0.000	0.000
122	A	181	ASP	-1	-0.788	-0.890	17.574	0.103	0.103	0.000	0.000	0.000	0.000
123	A	182	ILE	0	-0.008	0.002	19.331	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	183	LYS	1	0.868	0.942	21.177	0.017	0.017	0.000	0.000	0.000	0.000
125	A	184	PHE	0	0.035	0.002	20.290	0.001	0.001	0.000	0.000	0.000	0.000
126	A	185	ASP	-1	-0.811	-0.925	25.319	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	186	SER	0	-0.035	-0.026	27.333	0.000	0.000	0.000	0.000	0.000	0.000
128	A	187	TYR	0	0.018	0.027	25.354	0.001	0.001	0.000	0.000	0.000	0.000
129	A	188	LEU	0	-0.009	0.010	19.387	0.002	0.002	0.000	0.000	0.000	0.000
130	A	189	ASP	-1	-0.893	-0.953	22.288	-0.151	-0.151	0.000	0.000	0.000	0.000
131	A	190	THR	0	-0.017	-0.015	17.945	0.013	0.013	0.000	0.000	0.000	0.000
132	A	191	HIS	0	-0.014	-0.030	20.297	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	192	LEU	0	0.005	-0.008	17.492	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	193	THR	0	-0.010	-0.002	17.131	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	194	ALA	0	0.002	0.000	18.089	0.020	0.020	0.000	0.000	0.000	0.000
136	A	195	GLN	0	-0.028	-0.011	19.455	0.021	0.021	0.000	0.000	0.000	0.000
137	A	196	GLN	0	-0.029	-0.020	23.012	0.020	0.020	0.000	0.000	0.000	0.000
138	A	197	VAL	0	0.005	0.004	24.625	0.000	0.000	0.000	0.000	0.000	0.000
139	A	198	SER	0	0.016	0.019	26.963	0.007	0.007	0.000	0.000	0.000	0.000
140	A	199	SER	0	0.006	-0.015	30.011	0.005	0.005	0.000	0.000	0.000	0.000
141	A	200	LYS	1	0.972	0.969	31.604	0.033	0.033	0.000	0.000	0.000	0.000
142	A	201	GLU	-1	-0.929	-0.948	27.132	-0.071	-0.071	0.000	0.000	0.000	0.000
143	A	202	ARG	1	0.817	0.890	26.287	0.014	0.014	0.000	0.000	0.000	0.000
144	A	203	VAL	0	0.030	0.032	21.627	0.008	0.008	0.000	0.000	0.000	0.000
145	A	204	ILE	0	-0.026	-0.018	18.306	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	205	LEU	0	0.005	0.007	17.792	0.011	0.011	0.000	0.000	0.000	0.000
147	A	206	LYS	1	0.925	0.965	11.160	0.242	0.242	0.000	0.000	0.000	0.000
148	A	207	VAL	0	0.040	0.010	13.187	0.011	0.011	0.000	0.000	0.000	0.000
149	A	208	THR	0	0.033	0.012	7.654	-0.139	-0.139	0.000	0.000	0.000	0.000
150	A	209	VAL	0	-0.003	-0.003	10.898	0.108	0.108	0.000	0.000	0.000	0.000
151	A	210	PRO	0	0.032	0.012	9.413	-0.168	-0.168	0.000	0.000	0.000	0.000
152	A	211	SER	0	0.044	0.031	10.903	0.166	0.166	0.000	0.000	0.000	0.000
153	A	212	GLY	0	0.059	0.042	11.940	0.100	0.100	0.000	0.000	0.000	0.000
154	A	213	LYS	1	0.926	0.965	13.485	0.778	0.778	0.000	0.000	0.000	0.000
155	A	214	GLY	0	-0.021	0.000	13.821	0.048	0.048	0.000	0.000	0.000	0.000
156	A	215	SER	0	-0.044	-0.032	14.055	0.074	0.074	0.000	0.000	0.000	0.000
157	A	216	THR	0	0.034	-0.008	16.051	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	217	THR	0	-0.074	-0.032	16.341	0.026	0.026	0.000	0.000	0.000	0.000
159	A	218	PRO	0	-0.013	0.013	16.723	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	219	THR	0	-0.050	-0.065	14.203	0.058	0.058	0.000	0.000	0.000	0.000
161	A	220	LYS	1	0.938	0.987	17.288	0.090	0.090	0.000	0.000	0.000	0.000
162	A	221	ALA	0	0.018	-0.007	18.135	0.017	0.017	0.000	0.000	0.000	0.000
163	A	222	GLY	0	0.004	-0.001	20.268	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	223	VAL	0	-0.020	-0.005	20.155	0.009	0.009	0.000	0.000	0.000	0.000
165	A	224	ILE	0	0.031	0.012	22.620	0.014	0.014	0.000	0.000	0.000	0.000
166	A	225	LEU	0	-0.049	-0.014	25.834	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	226	ASN	0	-0.010	-0.030	28.150	0.011	0.011	0.000	0.000	0.000	0.000
168	A	227	ASN	0	0.026	0.015	29.194	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	228	SER	0	-0.025	-0.010	31.054	0.000	0.000	0.000	0.000	0.000	0.000
170	A	229	GLU	-1	-0.863	-0.923	24.315	-0.187	-0.187	0.000	0.000	0.000	0.000
171	A	230	TYR	0	-0.039	-0.012	23.236	0.005	0.005	0.000	0.000	0.000	0.000
172	A	231	LYS	1	0.893	0.944	22.164	0.140	0.140	0.000	0.000	0.000	0.000
173	A	232	MET	0	-0.013	0.005	16.424	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	233	LEU	0	0.000	-0.001	20.728	0.022	0.022	0.000	0.000	0.000	0.000
175	A	234	ILE	0	-0.017	-0.017	17.781	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	235	ASP	-1	-0.792	-0.915	21.291	-0.083	-0.083	0.000	0.000	0.000	0.000
177	A	236	ASN	0	0.013	-0.008	22.410	0.002	0.002	0.000	0.000	0.000	0.000
178	A	237	GLY	0	-0.061	-0.010	23.062	0.014	0.014	0.000	0.000	0.000	0.000
179	A	238	TYR	0	-0.018	-0.013	17.049	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	239	MET	0	-0.036	0.005	18.722	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	240	VAL	0	-0.028	-0.012	15.310	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	241	HIS	0	-0.036	-0.011	12.375	0.047	0.047	0.000	0.000	0.000	0.000
183	A	242	VAL	0	-0.046	-0.031	13.680	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	243	ASP	-1	-0.776	-0.887	9.850	0.154	0.154	0.000	0.000	0.000	0.000
185	A	244	LYS	1	0.916	0.953	11.593	-0.108	-0.108	0.000	0.000	0.000	0.000
186	A	245	VAL	0	0.040	0.028	13.502	-0.043	-0.043	0.000	0.000	0.000	0.000
187	A	246	SER	0	-0.097	-0.049	16.271	0.022	0.022	0.000	0.000	0.000	0.000
188	A	247	LYS	1	0.967	0.992	18.203	-0.053	-0.053	0.000	0.000	0.000	0.000
189	A	248	VAL	0	-0.043	-0.009	17.667	0.005	0.005	0.000	0.000	0.000	0.000
190	A	249	VAL	0	0.031	0.015	20.786	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	250	LYS	1	0.951	0.972	18.402	0.082	0.082	0.000	0.000	0.000	0.000
192	A	251	LYS	1	0.969	0.977	24.633	0.075	0.075	0.000	0.000	0.000	0.000
193	A	252	GLY	0	0.029	0.013	27.289	0.002	0.002	0.000	0.000	0.000	0.000
194	A	253	VAL	0	-0.011	0.003	27.840	0.006	0.006	0.000	0.000	0.000	0.000
195	A	254	GLU	-1	-0.875	-0.933	25.431	0.013	0.013	0.000	0.000	0.000	0.000
196	A	255	CYS	0	-0.024	0.000	22.865	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	256	LEU	0	0.015	0.017	21.504	0.010	0.010	0.000	0.000	0.000	0.000
198	A	257	GLN	0	-0.072	-0.038	14.193	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	258	ILE	0	0.041	0.015	15.846	0.026	0.026	0.000	0.000	0.000	0.000
200	A	259	GLU	-1	-0.960	-0.981	10.476	-0.085	-0.085	0.000	0.000	0.000	0.000
201	A	260	GLY	0	0.074	0.031	12.201	0.065	0.065	0.000	0.000	0.000	0.000
202	A	261	THR	0	-0.041	-0.012	9.032	-0.178	-0.178	0.000	0.000	0.000	0.000
203	A	262	LEU	0	-0.053	-0.013	11.724	0.065	0.065	0.000	0.000	0.000	0.000
204	A	263	LYS	1	0.883	0.942	13.165	-0.122	-0.122	0.000	0.000	0.000	0.000
205	A	264	LYS	1	0.952	0.974	15.675	0.061	0.061	0.000	0.000	0.000	0.000
206	A	265	SER	0	-0.029	-0.047	18.353	0.030	0.030	0.000	0.000	0.000	0.000
207	A	266	LEU	0	-0.035	0.004	21.917	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	267	ASP	-1	-0.735	-0.867	24.996	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	268	PHE	0	0.043	0.025	27.589	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	269	LYS	1	0.908	0.993	28.336	0.039	0.039	0.000	0.000	0.000	0.000
211	A	270	ASN	0	0.020	0.018	32.442	0.002	0.002	0.000	0.000	0.000	0.000
212	A	271	ASP	-1	-0.776	-0.902	34.498	-0.028	-0.028	0.000	0.000	0.000	0.000
213	A	272	ILE	0	-0.015	0.001	34.660	0.001	0.001	0.000	0.000	0.000	0.000
214	A	273	ASN	0	-0.129	-0.101	33.500	0.001	0.001	0.000	0.000	0.000	0.000
215	A	274	ALA	0	-0.057	-0.002	36.508	0.000	0.000	0.000	0.000	0.000	0.000
216	A	275	GLU	-1	-0.903	-0.954	32.387	-0.050	-0.050	0.000	0.000	0.000	0.000
217	A	276	ALA	0	-0.042	-0.021	33.046	0.003	0.003	0.000	0.000	0.000	0.000
218	A	277	HIS	0	0.067	0.048	34.118	0.005	0.005	0.000	0.000	0.000	0.000
219	A	278	SER	0	0.037	0.019	34.705	0.005	0.005	0.000	0.000	0.000	0.000
220	A	279	TRP	0	-0.035	-0.006	27.165	0.003	0.003	0.000	0.000	0.000	0.000
221	A	280	GLY	0	0.037	0.002	32.218	0.005	0.005	0.000	0.000	0.000	0.000
222	A	281	MET	0	-0.020	-0.004	34.244	0.006	0.006	0.000	0.000	0.000	0.000
223	A	282	LYS	1	0.953	0.983	29.292	0.024	0.024	0.000	0.000	0.000	0.000
224	A	283	ASN	0	-0.107	-0.066	28.833	0.010	0.010	0.000	0.000	0.000	0.000
225	A	284	TYR	0	0.013	-0.014	31.263	0.006	0.006	0.000	0.000	0.000	0.000
226	A	285	GLU	-1	-0.903	-0.946	35.319	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	286	GLU	-1	-0.976	-0.990	34.998	0.021	0.021	0.000	0.000	0.000	0.000
228	A	287	TRP	0	-0.034	-0.022	35.822	0.000	0.000	0.000	0.000	0.000	0.000
229	A	288	ALA	0	0.018	-0.008	37.778	0.001	0.001	0.000	0.000	0.000	0.000
230	A	289	LYS	1	0.925	0.970	40.903	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	290	ASP	-1	-0.922	-0.955	39.394	0.024	0.024	0.000	0.000	0.000	0.000
232	A	291	LEU	0	-0.128	-0.043	40.716	0.004	0.004	0.000	0.000	0.000	0.000
233	A	292	THR	0	-0.015	-0.016	43.326	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	293	ASP	-1	-0.867	-0.946	46.196	0.019	0.019	0.000	0.000	0.000	0.000
235	A	294	SER	0	0.044	0.022	48.678	0.000	0.000	0.000	0.000	0.000	0.000
236	A	295	GLN	0	0.009	0.005	42.005	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	296	ARG	1	0.864	0.964	45.348	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	297	GLU	-1	-0.866	-0.933	46.966	0.020	0.020	0.000	0.000	0.000	0.000
239	A	298	ALA	0	-0.049	-0.022	46.763	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	299	LEU	0	-0.004	-0.018	41.914	0.000	0.000	0.000	0.000	0.000	0.000
241	A	300	ASP	-1	-0.883	-0.940	45.917	0.014	0.014	0.000	0.000	0.000	0.000
242	A	301	GLY	0	-0.001	0.004	48.713	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	302	TYR	0	0.045	0.009	42.995	0.000	0.000	0.000	0.000	0.000	0.000
244	A	303	ALA	0	0.014	0.002	45.790	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	304	ARG	1	0.902	0.971	47.433	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	305	GLN	0	-0.121	-0.108	51.140	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	306	ASP	-1	-0.749	-0.834	50.183	0.020	0.020	0.000	0.000	0.000	0.000
248	A	307	TYR	0	-0.016	-0.008	46.334	0.002	0.002	0.000	0.000	0.000	0.000
249	A	308	LYS	1	0.858	0.939	48.114	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	309	GLU	-1	-0.911	-0.959	50.473	0.024	0.024	0.000	0.000	0.000	0.000
251	A	310	ILE	0	0.052	0.029	46.345	0.002	0.002	0.000	0.000	0.000	0.000
252	A	311	ASN	0	0.018	-0.001	44.356	0.005	0.005	0.000	0.000	0.000	0.000
253	A	312	ASN	0	-0.039	-0.001	46.854	0.002	0.002	0.000	0.000	0.000	0.000
254	A	313	TYR	0	-0.061	-0.066	49.243	0.001	0.001	0.000	0.000	0.000	0.000
255	A	314	LEU	0	-0.003	0.011	43.614	0.001	0.001	0.000	0.000	0.000	0.000
256	A	315	ARG	1	0.741	0.848	41.878	-0.032	-0.032	0.000	0.000	0.000	0.000
257	A	316	ASN	0	-0.076	-0.030	46.357	0.001	0.001	0.000	0.000	0.000	0.000
258	A	317	GLN	0	-0.064	-0.021	49.383	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	318	GLY	0	0.074	0.041	47.911	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	319	GLY	0	-0.070	-0.029	48.378	0.002	0.002	0.000	0.000	0.000	0.000
261	A	320	SER	0	-0.012	-0.004	49.163	0.000	0.000	0.000	0.000	0.000	0.000
262	A	321	GLY	0	0.059	0.026	52.889	0.001	0.001	0.000	0.000	0.000	0.000
263	A	322	ASN	0	0.035	0.000	53.936	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	323	GLU	-1	-0.868	-0.937	53.625	0.032	0.032	0.000	0.000	0.000	0.000
265	A	324	LYS	1	0.889	0.952	53.421	-0.026	-0.026	0.000	0.000	0.000	0.000
266	A	325	LEU	0	0.036	0.018	50.948	0.000	0.000	0.000	0.000	0.000	0.000
267	A	326	ASP	-1	-0.819	-0.879	49.141	0.038	0.038	0.000	0.000	0.000	0.000
268	A	327	ALA	0	-0.036	-0.015	48.458	0.002	0.002	0.000	0.000	0.000	0.000
269	A	328	GLN	0	-0.056	-0.036	48.451	0.001	0.001	0.000	0.000	0.000	0.000
270	A	329	ILE	0	0.022	-0.010	44.534	0.001	0.001	0.000	0.000	0.000	0.000
271	A	330	LYS	1	0.888	0.966	44.179	-0.042	-0.042	0.000	0.000	0.000	0.000
272	A	331	ASN	0	-0.008	-0.011	43.595	0.002	0.002	0.000	0.000	0.000	0.000
273	A	332	ILE	0	-0.008	0.002	41.649	0.000	0.000	0.000	0.000	0.000	0.000
274	A	333	SER	0	0.000	-0.022	39.778	0.000	0.000	0.000	0.000	0.000	0.000
275	A	334	ASP	-1	-0.919	-0.951	38.741	0.054	0.054	0.000	0.000	0.000	0.000
276	A	335	ALA	0	-0.017	-0.017	38.867	0.002	0.002	0.000	0.000	0.000	0.000
277	A	336	LEU	0	-0.049	-0.026	36.528	0.000	0.000	0.000	0.000	0.000	0.000
278	A	337	GLY	0	0.013	0.019	34.384	0.004	0.004	0.000	0.000	0.000	0.000
279	A	338	LYS	1	0.821	0.926	34.067	-0.034	-0.034	0.000	0.000	0.000	0.000
280	A	339	LYS	1	0.903	0.965	29.547	-0.039	-0.039	0.000	0.000	0.000	0.000
281	A	340	PRO	0	0.010	0.020	27.851	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	341	ILE	0	-0.004	0.005	26.417	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	342	PRO	0	-0.019	-0.016	26.016	0.013	0.013	0.000	0.000	0.000	0.000
284	A	343	GLU	-1	-0.920	-0.968	22.355	0.005	0.005	0.000	0.000	0.000	0.000
285	A	344	ASN	0	-0.034	-0.009	18.452	0.015	0.015	0.000	0.000	0.000	0.000
286	A	345	ILE	0	0.029	0.018	22.745	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	346	THR	0	0.001	0.016	25.654	0.008	0.008	0.000	0.000	0.000	0.000
288	A	347	VAL	0	-0.033	-0.006	27.735	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	348	TYR	0	-0.057	-0.076	30.083	0.002	0.002	0.000	0.000	0.000	0.000
290	A	349	ARG	1	0.915	0.939	34.372	-0.025	-0.025	0.000	0.000	0.000	0.000
291	A	350	TRP	0	0.008	0.027	37.450	0.001	0.001	0.000	0.000	0.000	0.000
292	A	351	CYS	0	0.000	0.018	38.699	0.002	0.002	0.000	0.000	0.000	0.000
293	A	352	GLY	0	-0.002	-0.005	41.700	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	353	MET	0	0.054	0.015	43.910	0.001	0.001	0.000	0.000	0.000	0.000
295	A	354	PRO	0	0.046	0.028	44.840	0.002	0.002	0.000	0.000	0.000	0.000
296	A	355	GLU	-1	-0.874	-0.910	40.101	0.028	0.028	0.000	0.000	0.000	0.000
297	A	356	PHE	0	-0.026	-0.051	36.469	0.003	0.003	0.000	0.000	0.000	0.000
298	A	357	GLY	0	0.029	0.024	41.821	0.001	0.001	0.000	0.000	0.000	0.000
299	A	358	TYR	0	-0.009	0.011	40.984	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	359	GLN	0	-0.025	-0.036	46.771	0.001	0.001	0.000	0.000	0.000	0.000
301	A	360	ILE	0	-0.032	-0.040	49.347	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	361	SER	0	-0.020	-0.013	51.395	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	362	ASP	-1	-0.829	-0.878	48.797	0.016	0.016	0.000	0.000	0.000	0.000
304	A	363	PRO	0	-0.048	-0.022	48.508	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	364	LEU	0	-0.029	-0.022	41.144	0.001	0.001	0.000	0.000	0.000	0.000
306	A	365	PRO	0	0.039	0.037	41.707	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	366	SER	0	0.025	0.018	42.006	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	367	LEU	0	0.038	0.011	34.714	0.002	0.002	0.000	0.000	0.000	0.000
309	A	368	LYS	1	0.943	0.976	37.255	-0.020	-0.020	0.000	0.000	0.000	0.000
310	A	369	ASP	-1	-0.810	-0.907	38.086	0.024	0.024	0.000	0.000	0.000	0.000
311	A	370	PHE	0	-0.066	-0.027	35.770	0.002	0.002	0.000	0.000	0.000	0.000
312	A	371	GLU	-1	-0.849	-0.939	32.185	0.029	0.029	0.000	0.000	0.000	0.000
313	A	372	GLU	-1	-0.910	-0.957	34.963	0.036	0.036	0.000	0.000	0.000	0.000
314	A	373	GLN	0	-0.021	0.014	37.091	0.002	0.002	0.000	0.000	0.000	0.000
315	A	374	PHE	0	-0.052	-0.045	34.941	0.002	0.002	0.000	0.000	0.000	0.000
316	A	375	LEU	0	-0.072	-0.020	28.863	0.003	0.003	0.000	0.000	0.000	0.000
317	A	376	ASN	0	-0.007	-0.006	26.902	0.007	0.007	0.000	0.000	0.000	0.000
318	A	377	THR	0	-0.017	0.000	29.687	0.005	0.005	0.000	0.000	0.000	0.000
319	A	378	ILE	0	-0.007	-0.023	29.585	0.002	0.002	0.000	0.000	0.000	0.000
320	A	379	LYS	1	0.861	0.950	32.584	-0.042	-0.042	0.000	0.000	0.000	0.000
321	A	380	GLU	-1	-0.867	-0.957	34.511	0.076	0.076	0.000	0.000	0.000	0.000
322	A	381	ASP	-1	-0.846	-0.910	36.825	0.036	0.036	0.000	0.000	0.000	0.000
323	A	382	LYS	1	0.990	0.996	39.098	-0.049	-0.049	0.000	0.000	0.000	0.000
324	A	383	GLY	0	-0.015	0.002	41.609	0.000	0.000	0.000	0.000	0.000	0.000
325	A	384	TYR	0	0.023	-0.010	39.791	0.002	0.002	0.000	0.000	0.000	0.000
326	A	385	MET	0	-0.055	-0.023	36.147	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	386	SER	0	-0.060	-0.044	37.503	0.000	0.000	0.000	0.000	0.000	0.000
328	A	387	THR	0	-0.061	-0.034	34.260	0.000	0.000	0.000	0.000	0.000	0.000
329	A	388	SER	0	0.066	0.031	36.086	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	389	LEU	0	0.012	0.002	31.105	0.001	0.001	0.000	0.000	0.000	0.000
331	A	390	SER	0	0.002	0.000	33.063	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	391	SER	0	-0.009	-0.032	34.230	0.003	0.003	0.000	0.000	0.000	0.000
333	A	392	GLU	-1	-0.935	-0.977	36.190	-0.017	-0.017	0.000	0.000	0.000	0.000
334	A	393	ARG	1	0.808	0.966	39.492	0.014	0.014	0.000	0.000	0.000	0.000
335	A	394	LEU	0	0.071	0.031	42.316	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	395	ALA	0	0.018	-0.016	45.319	0.001	0.001	0.000	0.000	0.000	0.000
337	A	396	ALA	0	-0.002	0.004	47.541	0.001	0.001	0.000	0.000	0.000	0.000
338	A	397	PHE	0	0.033	0.002	41.832	0.002	0.002	0.000	0.000	0.000	0.000
339	A	398	GLY	0	-0.015	-0.014	44.853	0.000	0.000	0.000	0.000	0.000	0.000
340	A	399	SER	0	-0.003	-0.023	45.894	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	400	ARG	1	0.836	0.913	43.412	-0.011	-0.011	0.000	0.000	0.000	0.000
342	A	401	LYS	1	0.963	0.959	43.256	-0.009	-0.009	0.000	0.000	0.000	0.000
343	A	402	ILE	0	0.014	0.026	37.995	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	403	ILE	0	-0.012	0.006	35.397	0.001	0.001	0.000	0.000	0.000	0.000
345	A	404	LEU	0	-0.007	0.008	32.819	0.000	0.000	0.000	0.000	0.000	0.000
346	A	405	ARG	1	0.750	0.845	28.819	0.005	0.005	0.000	0.000	0.000	0.000
347	A	406	LEU	0	-0.011	-0.012	29.320	0.003	0.003	0.000	0.000	0.000	0.000
348	A	407	GLN	0	0.064	0.034	23.839	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	408	VAL	0	0.021	0.011	26.228	0.011	0.011	0.000	0.000	0.000	0.000
350	A	409	PRO	0	0.018	0.008	22.159	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	410	LYS	1	0.965	0.990	18.747	-0.177	-0.177	0.000	0.000	0.000	0.000
352	A	411	GLY	0	-0.032	-0.025	23.298	0.018	0.018	0.000	0.000	0.000	0.000
353	A	412	SER	0	-0.026	-0.019	25.597	0.001	0.001	0.000	0.000	0.000	0.000
354	A	413	THR	0	0.032	0.009	28.160	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	414	GLY	0	0.043	0.018	31.816	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	415	ALA	0	0.000	0.012	33.430	0.001	0.001	0.000	0.000	0.000	0.000
357	A	416	TYR	0	-0.030	-0.023	34.375	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	417	LEU	0	0.039	0.015	35.959	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	418	SER	0	0.007	-0.014	39.235	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	419	ALA	0	-0.016	-0.009	38.410	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	420	ILE	0	-0.078	-0.029	40.483	0.000	0.000	0.000	0.000	0.000	0.000
362	A	421	GLY	0	0.021	0.010	43.709	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	422	GLY	0	0.022	-0.003	45.820	0.002	0.002	0.000	0.000	0.000	0.000
364	A	423	PHE	0	-0.039	-0.033	48.813	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	424	ALA	0	-0.001	0.017	43.229	0.001	0.001	0.000	0.000	0.000	0.000
366	A	425	SER	0	0.022	0.031	42.303	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	426	GLU	-1	-0.916	-0.966	42.121	0.000	0.000	0.000	0.000	0.000	0.000
368	A	427	LYS	1	0.840	0.903	36.854	0.018	0.018	0.000	0.000	0.000	0.000
369	A	428	GLU	-1	-0.797	-0.891	36.970	0.018	0.018	0.000	0.000	0.000	0.000
370	A	429	ILE	0	-0.032	-0.014	32.351	0.001	0.001	0.000	0.000	0.000	0.000
371	A	430	LEU	0	-0.031	-0.007	35.600	0.000	0.000	0.000	0.000	0.000	0.000
372	A	431	LEU	0	-0.014	-0.019	31.858	0.004	0.004	0.000	0.000	0.000	0.000
373	A	432	ASP	-1	-0.795	-0.915	35.076	0.055	0.055	0.000	0.000	0.000	0.000
374	A	433	LYS	1	0.880	0.961	36.625	-0.055	-0.055	0.000	0.000	0.000	0.000
375	A	434	ASP	-1	-0.944	-0.970	37.373	0.066	0.066	0.000	0.000	0.000	0.000
376	A	435	SER	0	-0.023	0.006	33.980	0.006	0.006	0.000	0.000	0.000	0.000
377	A	436	LYS	1	0.924	0.932	31.771	-0.083	-0.083	0.000	0.000	0.000	0.000
378	A	437	TYR	0	0.007	0.000	29.825	0.003	0.003	0.000	0.000	0.000	0.000
379	A	438	HIS	0	-0.019	-0.002	26.012	0.000	0.000	0.000	0.000	0.000	0.000
380	A	439	ILE	0	-0.027	-0.015	28.225	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	440	ASP	-1	-0.788	-0.878	25.064	0.075	0.075	0.000	0.000	0.000	0.000
382	A	441	LYS	1	0.834	0.895	25.511	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	442	VAL	0	0.007	0.016	28.815	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	443	THR	0	0.020	0.021	30.034	-0.005	-0.005	0.000	0.000	0.000	0.000
385	A	444	GLU	-1	-0.802	-0.907	33.095	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	445	VAL	0	0.008	0.002	35.589	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	446	ILE	0	0.007	0.002	37.878	0.003	0.003	0.000	0.000	0.000	0.000
388	A	447	ILE	0	0.004	0.013	39.806	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	448	LYS	1	0.906	0.929	43.085	0.018	0.018	0.000	0.000	0.000	0.000
390	A	449	GLY	0	0.031	0.017	45.541	0.001	0.001	0.000	0.000	0.000	0.000
391	A	450	VAL	0	-0.035	-0.007	45.558	0.002	0.002	0.000	0.000	0.000	0.000
392	A	451	LYS	1	0.831	0.930	40.112	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	452	ARG	1	0.872	0.952	39.706	0.007	0.007	0.000	0.000	0.000	0.000
394	A	453	TYR	0	-0.022	-0.038	36.869	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	454	VAL	0	-0.011	-0.007	32.104	0.001	0.001	0.000	0.000	0.000	0.000
396	A	455	VAL	0	0.000	-0.013	32.518	0.001	0.001	0.000	0.000	0.000	0.000
397	A	456	ASP	-1	-0.763	-0.840	27.273	0.004	0.004	0.000	0.000	0.000	0.000
398	A	457	ALA	0	0.023	0.007	28.133	0.004	0.004	0.000	0.000	0.000	0.000
399	A	458	THR	0	-0.012	-0.006	23.292	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	459	LEU	0	-0.045	-0.024	26.515	0.003	0.003	0.000	0.000	0.000	0.000
401	A	460	LEU	0	-0.015	-0.006	26.218	0.011	0.011	0.000	0.000	0.000	0.000
402	A	461	THR	0	-0.007	-0.001	25.149	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:60:THR)