FMO DATABASE

FMODB ID: VKR81

Calculation Name: 2JDQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JDQ

Chain ID: A

ChEMBL ID:

UniProt ID: P52294

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	424
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6765655.555834
FMO2-HF: Nuclear repulsion	6599851.335723
FMO2-HF: Total energy	-165804.220111
FMO2-MP2: Total energy	-166283.851887

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:84:THR)

Summations of interaction energy for fragment #1(A:84: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.
-4.48	-4.014	14.466	-5.87	-9.062	-0.023

Interaction energy analysis for fragmet #1(A:84:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.028

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	86	ASP	-1	-0.814	-0.913	1.879	-2.858	-1.164	3.348	-2.098	-2.944	-0.007
4	A	87	MET	0	-0.032	-0.008	2.158	-5.571	-7.210	11.108	-3.768	-5.701	-0.016
5	A	88	ILE	0	0.039	0.013	3.626	1.143	1.495	0.011	-0.003	-0.360	0.000
6	A	89	GLU	-1	-0.927	-0.957	6.052	-0.275	-0.275	0.000	0.000	0.000	0.000
7	A	90	MET	0	-0.063	-0.031	6.892	0.330	0.330	0.000	0.000	0.000	0.000
8	A	91	ILE	0	-0.016	0.026	7.768	0.302	0.302	0.000	0.000	0.000	0.000
9	A	92	PHE	0	0.007	0.005	9.581	0.250	0.250	0.000	0.000	0.000	0.000
10	A	93	SER	0	-0.058	-0.018	11.317	0.216	0.216	0.000	0.000	0.000	0.000
11	A	94	LYS	1	0.961	0.953	13.156	0.355	0.355	0.000	0.000	0.000	0.000
12	A	95	SER	0	0.020	0.009	14.065	0.066	0.066	0.000	0.000	0.000	0.000
13	A	96	PRO	0	0.034	0.001	14.629	-0.078	-0.078	0.000	0.000	0.000	0.000
14	A	97	GLU	-1	-0.864	-0.927	15.121	-0.379	-0.379	0.000	0.000	0.000	0.000
15	A	98	GLN	0	0.018	0.007	10.577	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	99	GLN	0	0.000	0.011	10.279	-0.130	-0.130	0.000	0.000	0.000	0.000
17	A	100	LEU	0	0.036	0.032	11.468	-0.136	-0.136	0.000	0.000	0.000	0.000
18	A	101	SER	0	-0.001	-0.001	10.051	-0.102	-0.102	0.000	0.000	0.000	0.000
19	A	102	ALA	0	0.002	-0.007	6.963	-0.084	-0.084	0.000	0.000	0.000	0.000
20	A	103	THR	0	0.006	-0.014	7.837	-0.313	-0.313	0.000	0.000	0.000	0.000
21	A	104	GLN	0	-0.069	-0.034	10.465	0.052	0.052	0.000	0.000	0.000	0.000
22	A	105	LYS	1	0.821	0.921	4.826	1.485	1.485	0.000	0.000	0.000	0.000
23	A	106	PHE	0	0.041	0.007	5.240	-0.383	-0.383	0.000	0.000	0.000	0.000
24	A	107	ARG	1	0.853	0.907	8.215	0.667	0.667	0.000	0.000	0.000	0.000
25	A	108	LYS	1	0.909	0.953	9.404	0.593	0.593	0.000	0.000	0.000	0.000
26	A	109	LEU	0	-0.042	-0.019	4.679	0.109	0.168	-0.001	-0.001	-0.057	0.000
27	A	110	LEU	0	0.023	0.009	9.379	0.161	0.161	0.000	0.000	0.000	0.000
28	A	111	SER	0	-0.016	-0.005	12.517	0.091	0.091	0.000	0.000	0.000	0.000
29	A	112	LYS	1	0.895	0.951	10.197	0.022	0.022	0.000	0.000	0.000	0.000
30	A	113	GLU	-1	-0.893	-0.949	14.362	-0.068	-0.068	0.000	0.000	0.000	0.000
31	A	114	PRO	0	-0.068	-0.021	15.660	0.002	0.002	0.000	0.000	0.000	0.000
32	A	115	ASN	0	-0.033	-0.022	16.136	0.001	0.001	0.000	0.000	0.000	0.000
33	A	116	PRO	0	0.054	0.045	13.157	0.026	0.026	0.000	0.000	0.000	0.000
34	A	117	PRO	0	0.021	0.018	9.158	0.018	0.018	0.000	0.000	0.000	0.000
35	A	118	ILE	0	0.001	0.000	10.491	-0.122	-0.122	0.000	0.000	0.000	0.000
36	A	119	ASP	-1	-0.836	-0.920	12.023	-0.125	-0.125	0.000	0.000	0.000	0.000
37	A	120	GLU	-1	-0.950	-0.968	8.073	0.480	0.480	0.000	0.000	0.000	0.000
38	A	121	VAL	0	-0.038	-0.016	7.204	-0.054	-0.054	0.000	0.000	0.000	0.000
39	A	122	ILE	0	-0.044	-0.027	8.813	-0.063	-0.063	0.000	0.000	0.000	0.000
40	A	123	SER	0	-0.044	-0.025	10.904	0.034	0.034	0.000	0.000	0.000	0.000
41	A	124	THR	0	-0.026	0.001	6.764	0.083	0.083	0.000	0.000	0.000	0.000
42	A	125	PRO	0	0.020	0.002	9.551	-0.090	-0.090	0.000	0.000	0.000	0.000
43	A	126	GLY	0	0.022	-0.001	11.753	-0.092	-0.092	0.000	0.000	0.000	0.000
44	A	127	VAL	0	0.003	0.005	7.965	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	128	VAL	0	0.049	0.022	11.255	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	129	ALA	0	0.024	0.003	13.883	0.025	0.025	0.000	0.000	0.000	0.000
47	A	130	ARG	1	0.788	0.897	12.478	0.699	0.699	0.000	0.000	0.000	0.000
48	A	131	PHE	0	0.034	0.001	9.277	0.016	0.016	0.000	0.000	0.000	0.000
49	A	132	VAL	0	0.024	0.008	15.006	0.046	0.046	0.000	0.000	0.000	0.000
50	A	133	GLU	-1	-0.936	-0.944	17.688	-0.418	-0.418	0.000	0.000	0.000	0.000
51	A	134	PHE	0	-0.019	-0.027	12.632	0.035	0.035	0.000	0.000	0.000	0.000
52	A	135	LEU	0	0.016	0.025	18.460	0.028	0.028	0.000	0.000	0.000	0.000
53	A	136	LYS	1	0.953	0.990	21.094	0.304	0.304	0.000	0.000	0.000	0.000
54	A	137	ARG	1	0.850	0.921	17.621	0.427	0.427	0.000	0.000	0.000	0.000
55	A	138	LYS	1	0.919	0.934	23.001	0.182	0.182	0.000	0.000	0.000	0.000
56	A	139	GLU	-1	-0.893	-0.927	25.116	-0.185	-0.185	0.000	0.000	0.000	0.000
57	A	140	ASN	0	-0.057	-0.030	19.367	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	141	CYS	0	0.085	0.049	21.705	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	142	THR	0	0.007	-0.001	18.171	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	143	LEU	0	0.008	0.007	14.874	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	144	GLN	0	0.008	0.010	17.587	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	145	PHE	0	0.032	0.021	19.709	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	146	GLU	-1	-0.759	-0.840	14.206	-0.556	-0.556	0.000	0.000	0.000	0.000
64	A	147	SER	0	-0.020	-0.037	15.159	-0.074	-0.074	0.000	0.000	0.000	0.000
65	A	148	ALA	0	0.021	0.016	16.216	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	149	TRP	0	0.006	0.007	16.573	0.012	0.012	0.000	0.000	0.000	0.000
67	A	150	VAL	0	-0.045	-0.015	11.991	0.017	0.017	0.000	0.000	0.000	0.000
68	A	151	LEU	0	0.008	-0.014	14.769	0.028	0.028	0.000	0.000	0.000	0.000
69	A	152	THR	0	0.019	0.011	16.893	0.053	0.053	0.000	0.000	0.000	0.000
70	A	153	ASN	0	-0.022	-0.025	15.725	0.045	0.045	0.000	0.000	0.000	0.000
71	A	154	ILE	0	-0.045	-0.012	12.541	0.021	0.021	0.000	0.000	0.000	0.000
72	A	155	ALA	0	-0.012	0.001	16.466	0.035	0.035	0.000	0.000	0.000	0.000
73	A	156	SER	0	-0.061	-0.011	19.114	0.029	0.029	0.000	0.000	0.000	0.000
74	A	157	GLY	0	0.045	0.018	19.419	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	158	ASN	0	-0.028	-0.025	19.880	0.009	0.009	0.000	0.000	0.000	0.000
76	A	159	SER	0	0.085	0.020	22.067	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	160	LEU	0	-0.105	-0.064	21.124	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	161	GLN	0	0.030	-0.004	16.842	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	162	THR	0	0.065	0.028	18.855	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	163	ARG	1	0.923	0.967	21.359	0.074	0.074	0.000	0.000	0.000	0.000
81	A	164	ILE	0	0.020	0.017	16.312	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	165	VAL	0	0.010	0.008	17.698	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	166	ILE	0	0.019	0.007	19.821	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	167	GLN	0	-0.047	-0.025	21.884	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	168	ALA	0	-0.041	-0.008	18.744	0.001	0.001	0.000	0.000	0.000	0.000
86	A	169	GLY	0	-0.017	-0.006	20.782	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	170	ALA	0	-0.010	-0.015	20.791	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	171	VAL	0	0.026	0.020	22.832	0.000	0.000	0.000	0.000	0.000	0.000
89	A	172	PRO	0	0.031	0.003	26.086	0.001	0.001	0.000	0.000	0.000	0.000
90	A	173	ILE	0	0.009	0.006	23.321	0.002	0.002	0.000	0.000	0.000	0.000
91	A	174	PHE	0	0.029	-0.002	20.167	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	175	ILE	0	0.016	0.005	25.929	0.006	0.006	0.000	0.000	0.000	0.000
93	A	176	GLU	-1	-0.890	-0.925	28.266	-0.181	-0.181	0.000	0.000	0.000	0.000
94	A	177	LEU	0	-0.068	-0.031	23.494	0.005	0.005	0.000	0.000	0.000	0.000
95	A	178	LEU	0	0.020	0.016	27.984	0.002	0.002	0.000	0.000	0.000	0.000
96	A	179	SER	0	-0.064	-0.019	30.702	0.013	0.013	0.000	0.000	0.000	0.000
97	A	180	SER	0	-0.030	-0.012	27.211	0.002	0.002	0.000	0.000	0.000	0.000
98	A	181	GLU	-1	-0.913	-0.957	30.194	-0.130	-0.130	0.000	0.000	0.000	0.000
99	A	182	PHE	0	-0.023	-0.013	25.942	0.003	0.003	0.000	0.000	0.000	0.000
100	A	183	GLU	-1	-0.886	-0.951	28.589	-0.133	-0.133	0.000	0.000	0.000	0.000
101	A	184	ASP	-1	-0.822	-0.912	24.017	-0.189	-0.189	0.000	0.000	0.000	0.000
102	A	185	VAL	0	-0.054	-0.027	23.252	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	186	GLN	0	0.006	0.008	25.207	0.001	0.001	0.000	0.000	0.000	0.000
104	A	187	GLU	-1	-0.734	-0.855	26.970	-0.140	-0.140	0.000	0.000	0.000	0.000
105	A	188	GLN	0	-0.044	-0.025	20.886	0.011	0.011	0.000	0.000	0.000	0.000
106	A	189	ALA	0	-0.003	0.001	23.680	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	190	VAL	0	0.005	0.005	25.334	0.005	0.005	0.000	0.000	0.000	0.000
108	A	191	TRP	0	0.012	0.013	23.216	0.001	0.001	0.000	0.000	0.000	0.000
109	A	192	ALA	0	0.000	0.006	22.286	0.006	0.006	0.000	0.000	0.000	0.000
110	A	193	LEU	0	0.000	-0.017	23.605	0.009	0.009	0.000	0.000	0.000	0.000
111	A	194	GLY	0	0.020	0.020	26.749	0.013	0.013	0.000	0.000	0.000	0.000
112	A	195	ASN	0	-0.035	-0.019	21.796	0.030	0.030	0.000	0.000	0.000	0.000
113	A	196	ILE	0	-0.038	-0.021	22.685	0.009	0.009	0.000	0.000	0.000	0.000
114	A	197	ALA	0	-0.028	-0.024	25.860	0.011	0.011	0.000	0.000	0.000	0.000
115	A	198	GLY	0	-0.002	-0.003	28.371	0.011	0.011	0.000	0.000	0.000	0.000
116	A	199	ASP	-1	-0.791	-0.841	25.746	-0.090	-0.090	0.000	0.000	0.000	0.000
117	A	200	SER	0	-0.063	-0.059	27.724	0.012	0.012	0.000	0.000	0.000	0.000
118	A	201	THR	0	0.042	0.007	31.045	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	202	MET	0	-0.003	-0.001	30.980	0.000	0.000	0.000	0.000	0.000	0.000
120	A	203	CYS	0	-0.091	-0.049	27.443	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	204	ARG	1	0.783	0.878	30.128	0.060	0.060	0.000	0.000	0.000	0.000
122	A	205	ASP	-1	-0.810	-0.887	32.617	-0.073	-0.073	0.000	0.000	0.000	0.000
123	A	206	TYR	0	0.039	0.027	27.464	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	207	VAL	0	0.024	0.007	28.892	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	208	LEU	0	-0.042	-0.022	31.623	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	209	ASP	-1	-0.870	-0.940	35.103	-0.077	-0.077	0.000	0.000	0.000	0.000
127	A	210	CYS	0	-0.134	-0.046	31.490	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	211	ASN	0	-0.049	-0.033	33.644	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	212	ILE	0	0.063	0.032	30.692	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	213	LEU	0	0.010	0.003	33.944	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	214	PRO	0	0.015	0.000	37.193	0.001	0.001	0.000	0.000	0.000	0.000
132	A	215	PRO	0	0.027	0.013	34.110	0.002	0.002	0.000	0.000	0.000	0.000
133	A	216	LEU	0	-0.001	0.008	32.620	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	217	LEU	0	-0.020	-0.026	35.203	0.002	0.002	0.000	0.000	0.000	0.000
135	A	218	GLN	0	0.001	0.008	37.605	0.006	0.006	0.000	0.000	0.000	0.000
136	A	219	LEU	0	-0.020	-0.006	32.056	0.001	0.001	0.000	0.000	0.000	0.000
137	A	220	PHE	0	-0.003	-0.020	36.523	0.002	0.002	0.000	0.000	0.000	0.000
138	A	221	SER	0	-0.054	-0.013	39.330	0.005	0.005	0.000	0.000	0.000	0.000
139	A	222	LYS	1	0.852	0.925	33.904	0.121	0.121	0.000	0.000	0.000	0.000
140	A	223	GLN	0	-0.007	-0.012	39.500	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	224	ASN	0	0.023	0.035	34.884	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	225	ARG	1	0.802	0.880	27.119	0.157	0.157	0.000	0.000	0.000	0.000
143	A	226	LEU	0	0.014	-0.011	34.692	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	227	THR	0	-0.018	-0.038	29.372	0.005	0.005	0.000	0.000	0.000	0.000
145	A	228	MET	0	0.013	0.037	30.323	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	229	THR	0	-0.014	-0.011	31.939	0.000	0.000	0.000	0.000	0.000	0.000
147	A	230	ARG	1	0.793	0.858	32.402	0.077	0.077	0.000	0.000	0.000	0.000
148	A	231	ASN	0	0.000	0.003	27.428	0.001	0.001	0.000	0.000	0.000	0.000
149	A	232	ALA	0	0.002	0.005	30.938	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	233	VAL	0	-0.006	-0.010	33.367	0.002	0.002	0.000	0.000	0.000	0.000
151	A	234	TRP	0	-0.014	0.028	26.735	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	235	ALA	0	0.012	0.006	30.498	0.003	0.003	0.000	0.000	0.000	0.000
153	A	236	LEU	0	0.008	0.000	32.056	0.003	0.003	0.000	0.000	0.000	0.000
154	A	237	SER	0	-0.027	-0.018	34.508	0.006	0.006	0.000	0.000	0.000	0.000
155	A	238	ASN	0	0.001	-0.023	29.702	0.014	0.014	0.000	0.000	0.000	0.000
156	A	239	LEU	0	-0.024	-0.002	32.730	0.001	0.001	0.000	0.000	0.000	0.000
157	A	240	CYS	0	-0.069	-0.031	35.328	0.004	0.004	0.000	0.000	0.000	0.000
158	A	241	ARG	1	0.915	0.992	33.132	0.073	0.073	0.000	0.000	0.000	0.000
159	A	242	GLY	0	0.029	0.008	37.175	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	243	LYS	1	0.842	0.890	38.106	0.033	0.033	0.000	0.000	0.000	0.000
161	A	244	SER	0	-0.016	0.005	39.821	0.002	0.002	0.000	0.000	0.000	0.000
162	A	245	PRO	0	0.013	0.009	38.581	0.000	0.000	0.000	0.000	0.000	0.000
163	A	246	PRO	0	0.018	-0.003	39.605	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	247	PRO	0	0.025	0.037	38.532	0.000	0.000	0.000	0.000	0.000	0.000
165	A	248	GLU	-1	-0.888	-0.952	40.315	-0.057	-0.057	0.000	0.000	0.000	0.000
166	A	249	PHE	0	0.057	0.012	42.588	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	250	ALA	0	0.026	0.018	44.918	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	251	LYS	1	0.802	0.909	39.116	0.071	0.071	0.000	0.000	0.000	0.000
169	A	252	VAL	0	0.043	0.008	39.272	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	253	SER	0	0.016	0.004	41.565	0.000	0.000	0.000	0.000	0.000	0.000
171	A	254	PRO	0	-0.010	-0.008	43.107	0.001	0.001	0.000	0.000	0.000	0.000
172	A	255	CYS	0	-0.071	-0.027	40.826	0.000	0.000	0.000	0.000	0.000	0.000
173	A	256	LEU	0	0.021	0.009	42.729	0.000	0.000	0.000	0.000	0.000	0.000
174	A	257	ASN	0	0.007	-0.002	45.857	0.004	0.004	0.000	0.000	0.000	0.000
175	A	258	VAL	0	-0.017	-0.002	40.717	0.001	0.001	0.000	0.000	0.000	0.000
176	A	259	LEU	0	0.005	-0.012	40.644	0.001	0.001	0.000	0.000	0.000	0.000
177	A	260	SER	0	-0.019	-0.014	44.075	0.002	0.002	0.000	0.000	0.000	0.000
178	A	261	TRP	0	0.012	0.005	41.835	0.002	0.002	0.000	0.000	0.000	0.000
179	A	262	LEU	0	0.003	-0.006	40.299	0.001	0.001	0.000	0.000	0.000	0.000
180	A	263	LEU	0	-0.009	0.008	43.802	0.001	0.001	0.000	0.000	0.000	0.000
181	A	264	PHE	0	-0.033	-0.018	46.221	0.004	0.004	0.000	0.000	0.000	0.000
182	A	265	VAL	0	-0.037	0.004	40.864	0.001	0.001	0.000	0.000	0.000	0.000
183	A	266	SER	0	0.040	0.001	42.913	0.001	0.001	0.000	0.000	0.000	0.000
184	A	267	ASP	-1	-0.807	-0.881	37.101	-0.066	-0.066	0.000	0.000	0.000	0.000
185	A	268	THR	0	0.028	0.001	39.134	0.000	0.000	0.000	0.000	0.000	0.000
186	A	269	ASP	-1	-0.862	-0.918	33.742	-0.068	-0.068	0.000	0.000	0.000	0.000
187	A	270	VAL	0	-0.013	-0.005	36.931	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	271	LEU	0	-0.014	0.004	38.398	0.001	0.001	0.000	0.000	0.000	0.000
189	A	272	ALA	0	0.007	0.006	38.415	0.001	0.001	0.000	0.000	0.000	0.000
190	A	273	ASP	-1	-0.836	-0.936	34.562	-0.073	-0.073	0.000	0.000	0.000	0.000
191	A	274	ALA	0	-0.013	-0.002	38.235	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	275	CYS	0	-0.031	-0.021	41.109	0.003	0.003	0.000	0.000	0.000	0.000
193	A	276	TRP	0	-0.012	0.001	38.245	0.004	0.004	0.000	0.000	0.000	0.000
194	A	277	ALA	0	0.013	0.009	39.190	0.001	0.001	0.000	0.000	0.000	0.000
195	A	278	LEU	0	0.022	0.012	40.579	0.001	0.001	0.000	0.000	0.000	0.000
196	A	279	SER	0	-0.060	-0.025	42.346	0.003	0.003	0.000	0.000	0.000	0.000
197	A	280	TYR	0	-0.028	-0.022	37.287	0.004	0.004	0.000	0.000	0.000	0.000
198	A	281	LEU	0	-0.013	-0.006	42.403	0.001	0.001	0.000	0.000	0.000	0.000
199	A	282	SER	0	-0.021	-0.029	44.866	0.002	0.002	0.000	0.000	0.000	0.000
200	A	283	ASP	-1	-0.793	-0.859	45.078	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	284	GLY	0	-0.002	-0.022	46.596	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	285	PRO	0	-0.007	0.003	49.199	0.001	0.001	0.000	0.000	0.000	0.000
203	A	286	ASN	0	0.066	0.018	52.191	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	287	ASP	-1	-0.858	-0.922	52.365	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	288	LYS	1	0.855	0.926	45.265	0.042	0.042	0.000	0.000	0.000	0.000
206	A	289	ILE	0	-0.009	-0.007	50.548	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	290	GLN	0	-0.073	-0.023	52.431	0.001	0.001	0.000	0.000	0.000	0.000
208	A	291	ALA	0	0.018	0.015	50.254	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	292	VAL	0	-0.012	-0.012	47.866	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	293	ILE	0	-0.025	-0.027	50.520	0.000	0.000	0.000	0.000	0.000	0.000
211	A	294	ASP	-1	-0.875	-0.931	53.783	-0.036	-0.036	0.000	0.000	0.000	0.000
212	A	295	ALA	0	-0.065	-0.013	49.573	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	296	GLY	0	0.004	0.006	51.586	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	297	VAL	0	0.003	0.002	48.076	0.001	0.001	0.000	0.000	0.000	0.000
215	A	298	CYS	0	-0.015	0.006	51.212	0.000	0.000	0.000	0.000	0.000	0.000
216	A	299	ARG	1	0.974	0.988	53.599	0.029	0.029	0.000	0.000	0.000	0.000
217	A	300	ARG	1	0.842	0.913	48.401	0.040	0.040	0.000	0.000	0.000	0.000
218	A	301	LEU	0	0.033	0.003	47.325	0.000	0.000	0.000	0.000	0.000	0.000
219	A	302	VAL	0	-0.010	0.001	50.516	0.001	0.001	0.000	0.000	0.000	0.000
220	A	303	GLU	-1	-0.877	-0.940	52.699	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	304	LEU	0	-0.038	-0.014	46.474	0.001	0.001	0.000	0.000	0.000	0.000
222	A	305	LEU	0	-0.033	-0.011	48.843	0.000	0.000	0.000	0.000	0.000	0.000
223	A	306	MET	0	-0.043	-0.020	51.055	0.002	0.002	0.000	0.000	0.000	0.000
224	A	307	HIS	0	0.005	0.019	43.967	0.002	0.002	0.000	0.000	0.000	0.000
225	A	308	ASN	0	0.011	-0.004	46.567	0.003	0.003	0.000	0.000	0.000	0.000
226	A	309	ASP	-1	-0.795	-0.879	40.670	-0.035	-0.035	0.000	0.000	0.000	0.000
227	A	310	TYR	0	0.061	0.004	43.058	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	311	LYS	1	0.827	0.896	36.777	0.038	0.038	0.000	0.000	0.000	0.000
229	A	312	VAL	0	0.004	0.009	40.888	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	313	VAL	0	0.007	0.008	43.318	0.000	0.000	0.000	0.000	0.000	0.000
231	A	314	SER	0	-0.028	-0.020	43.005	0.001	0.001	0.000	0.000	0.000	0.000
232	A	315	PRO	0	-0.005	0.002	41.104	0.001	0.001	0.000	0.000	0.000	0.000
233	A	316	ALA	0	0.043	0.024	43.805	0.000	0.000	0.000	0.000	0.000	0.000
234	A	317	LEU	0	-0.029	-0.029	46.945	0.001	0.001	0.000	0.000	0.000	0.000
235	A	318	ARG	1	0.932	0.978	42.838	0.035	0.035	0.000	0.000	0.000	0.000
236	A	319	ALA	0	0.024	-0.001	46.285	0.000	0.000	0.000	0.000	0.000	0.000
237	A	320	VAL	0	-0.004	-0.005	47.901	0.001	0.001	0.000	0.000	0.000	0.000
238	A	321	GLY	0	0.005	0.013	50.696	0.001	0.001	0.000	0.000	0.000	0.000
239	A	322	ASN	0	0.021	-0.013	46.573	0.003	0.003	0.000	0.000	0.000	0.000
240	A	323	ILE	0	-0.007	0.020	50.485	0.000	0.000	0.000	0.000	0.000	0.000
241	A	324	VAL	0	-0.059	-0.037	53.064	0.001	0.001	0.000	0.000	0.000	0.000
242	A	325	THR	0	-0.053	-0.027	52.726	0.001	0.001	0.000	0.000	0.000	0.000
243	A	326	GLY	0	0.010	0.004	55.434	0.000	0.000	0.000	0.000	0.000	0.000
244	A	327	ASP	-1	-0.864	-0.941	57.015	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	328	ASP	-1	-0.767	-0.880	60.468	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	329	ILE	0	-0.030	-0.014	62.266	0.000	0.000	0.000	0.000	0.000	0.000
247	A	330	GLN	0	-0.022	-0.029	56.417	0.000	0.000	0.000	0.000	0.000	0.000
248	A	331	THR	0	0.016	0.024	58.436	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	332	GLN	0	0.041	0.009	59.619	0.001	0.001	0.000	0.000	0.000	0.000
250	A	333	VAL	0	-0.059	-0.026	57.500	0.000	0.000	0.000	0.000	0.000	0.000
251	A	334	ILE	0	0.040	0.022	54.272	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	335	LEU	0	0.021	0.010	58.265	0.000	0.000	0.000	0.000	0.000	0.000
253	A	336	ASN	0	-0.032	-0.011	61.449	0.001	0.001	0.000	0.000	0.000	0.000
254	A	337	CYS	0	-0.115	-0.053	57.699	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	338	SER	0	-0.008	-0.008	59.058	0.000	0.000	0.000	0.000	0.000	0.000
256	A	339	ALA	0	0.053	0.037	57.006	0.000	0.000	0.000	0.000	0.000	0.000
257	A	340	LEU	0	0.031	0.018	58.166	0.000	0.000	0.000	0.000	0.000	0.000
258	A	341	GLN	0	0.006	0.006	60.359	0.000	0.000	0.000	0.000	0.000	0.000
259	A	342	SER	0	0.042	0.007	55.273	0.001	0.001	0.000	0.000	0.000	0.000
260	A	343	LEU	0	-0.002	-0.007	54.503	0.000	0.000	0.000	0.000	0.000	0.000
261	A	344	LEU	0	0.020	0.005	56.908	0.001	0.001	0.000	0.000	0.000	0.000
262	A	345	HIS	0	-0.031	-0.011	53.300	0.000	0.000	0.000	0.000	0.000	0.000
263	A	346	LEU	0	0.003	-0.001	51.174	0.001	0.001	0.000	0.000	0.000	0.000
264	A	347	LEU	0	0.007	0.007	53.749	0.001	0.001	0.000	0.000	0.000	0.000
265	A	348	SER	0	-0.039	-0.021	56.354	0.002	0.002	0.000	0.000	0.000	0.000
266	A	349	SER	0	-0.019	0.002	49.869	0.001	0.001	0.000	0.000	0.000	0.000
267	A	350	PRO	0	0.021	0.008	49.293	0.001	0.001	0.000	0.000	0.000	0.000
268	A	351	LYS	1	0.850	0.946	42.876	0.025	0.025	0.000	0.000	0.000	0.000
269	A	352	GLU	-1	-0.737	-0.870	48.099	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	353	SER	0	-0.073	-0.051	45.236	0.000	0.000	0.000	0.000	0.000	0.000
271	A	354	ILE	0	-0.018	0.002	46.036	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	355	LYS	1	0.956	0.988	49.020	0.010	0.010	0.000	0.000	0.000	0.000
273	A	356	LYS	1	0.798	0.897	48.445	0.014	0.014	0.000	0.000	0.000	0.000
274	A	357	GLU	-1	-0.828	-0.917	45.938	-0.026	-0.026	0.000	0.000	0.000	0.000
275	A	358	ALA	0	0.054	0.033	50.550	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	359	CYS	0	-0.054	-0.024	53.704	0.001	0.001	0.000	0.000	0.000	0.000
277	A	360	TRP	0	-0.021	0.010	49.166	0.000	0.000	0.000	0.000	0.000	0.000
278	A	361	THR	0	0.035	0.019	52.395	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	362	ILE	0	-0.016	-0.022	54.656	0.000	0.000	0.000	0.000	0.000	0.000
280	A	363	SER	0	-0.059	-0.037	56.380	0.000	0.000	0.000	0.000	0.000	0.000
281	A	364	ASN	0	-0.009	0.011	53.462	0.001	0.001	0.000	0.000	0.000	0.000
282	A	365	ILE	0	-0.009	0.004	57.943	0.000	0.000	0.000	0.000	0.000	0.000
283	A	366	THR	0	-0.057	-0.049	60.611	0.000	0.000	0.000	0.000	0.000	0.000
284	A	367	ALA	0	-0.035	-0.001	60.712	0.001	0.001	0.000	0.000	0.000	0.000
285	A	368	GLY	0	0.039	0.032	62.721	0.000	0.000	0.000	0.000	0.000	0.000
286	A	369	ASN	0	-0.030	-0.022	64.405	0.001	0.001	0.000	0.000	0.000	0.000
287	A	370	ARG	1	0.876	0.911	68.017	0.012	0.012	0.000	0.000	0.000	0.000
288	A	371	ALA	0	0.029	0.014	69.681	0.000	0.000	0.000	0.000	0.000	0.000
289	A	372	GLN	0	-0.016	-0.020	63.631	0.000	0.000	0.000	0.000	0.000	0.000
290	A	373	ILE	0	0.021	0.023	66.162	0.000	0.000	0.000	0.000	0.000	0.000
291	A	374	GLN	0	-0.042	-0.029	67.533	0.001	0.001	0.000	0.000	0.000	0.000
292	A	375	THR	0	-0.029	-0.010	65.748	0.000	0.000	0.000	0.000	0.000	0.000
293	A	376	VAL	0	0.000	-0.010	63.110	0.000	0.000	0.000	0.000	0.000	0.000
294	A	377	ILE	0	-0.044	-0.028	65.620	0.001	0.001	0.000	0.000	0.000	0.000
295	A	378	ASP	-1	-0.853	-0.919	68.871	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	379	ALA	0	-0.076	-0.025	64.223	0.000	0.000	0.000	0.000	0.000	0.000
297	A	380	ASN	0	-0.029	-0.021	65.541	0.000	0.000	0.000	0.000	0.000	0.000
298	A	381	ILE	0	0.005	0.013	60.856	0.000	0.000	0.000	0.000	0.000	0.000
299	A	382	PHE	0	0.037	-0.001	63.792	0.000	0.000	0.000	0.000	0.000	0.000
300	A	383	PRO	0	0.042	0.030	65.644	0.001	0.001	0.000	0.000	0.000	0.000
301	A	384	ALA	0	0.007	0.009	61.140	0.001	0.001	0.000	0.000	0.000	0.000
302	A	385	LEU	0	0.007	-0.002	59.709	0.000	0.000	0.000	0.000	0.000	0.000
303	A	386	ILE	0	0.007	0.006	62.018	0.000	0.000	0.000	0.000	0.000	0.000
304	A	387	SER	0	-0.019	0.004	62.591	0.001	0.001	0.000	0.000	0.000	0.000
305	A	388	ILE	0	-0.007	-0.012	57.093	0.001	0.001	0.000	0.000	0.000	0.000
306	A	389	LEU	0	0.020	0.003	59.250	0.001	0.001	0.000	0.000	0.000	0.000
307	A	390	GLN	0	-0.048	-0.022	61.266	0.000	0.000	0.000	0.000	0.000	0.000
308	A	391	THR	0	-0.055	-0.022	59.875	0.001	0.001	0.000	0.000	0.000	0.000
309	A	392	ALA	0	-0.017	0.014	55.268	0.001	0.001	0.000	0.000	0.000	0.000
310	A	393	GLU	-1	-0.873	-0.940	49.114	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	394	PHE	0	0.045	0.005	51.535	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	395	ARG	1	0.950	0.967	44.692	0.007	0.007	0.000	0.000	0.000	0.000
313	A	396	THR	0	-0.009	-0.035	51.735	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	397	ARG	1	0.902	0.954	53.437	0.003	0.003	0.000	0.000	0.000	0.000
315	A	398	LYS	1	0.930	0.966	53.376	0.011	0.011	0.000	0.000	0.000	0.000
316	A	399	GLU	-1	-0.850	-0.915	52.285	-0.016	-0.016	0.000	0.000	0.000	0.000
317	A	400	ALA	0	0.013	0.002	55.678	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	401	ALA	0	0.004	0.002	58.830	0.000	0.000	0.000	0.000	0.000	0.000
319	A	402	TRP	0	0.029	0.012	55.347	0.000	0.000	0.000	0.000	0.000	0.000
320	A	403	ALA	0	-0.015	0.009	59.373	0.000	0.000	0.000	0.000	0.000	0.000
321	A	404	ILE	0	-0.029	-0.006	60.949	0.000	0.000	0.000	0.000	0.000	0.000
322	A	405	THR	0	0.015	-0.009	63.015	0.000	0.000	0.000	0.000	0.000	0.000
323	A	406	ASN	0	-0.003	0.004	59.716	0.001	0.001	0.000	0.000	0.000	0.000
324	A	407	ALA	0	0.047	0.045	64.102	0.000	0.000	0.000	0.000	0.000	0.000
325	A	408	THR	0	-0.072	-0.059	66.619	0.000	0.000	0.000	0.000	0.000	0.000
326	A	409	SER	0	-0.076	-0.044	66.264	0.000	0.000	0.000	0.000	0.000	0.000
327	A	410	GLY	0	0.061	0.035	68.066	0.000	0.000	0.000	0.000	0.000	0.000
328	A	411	GLY	0	0.022	0.015	69.245	0.000	0.000	0.000	0.000	0.000	0.000
329	A	412	SER	0	-0.093	-0.084	71.618	0.000	0.000	0.000	0.000	0.000	0.000
330	A	413	ALA	0	0.060	0.021	75.161	0.000	0.000	0.000	0.000	0.000	0.000
331	A	414	GLU	-1	-0.798	-0.880	77.512	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	415	GLN	0	-0.019	-0.002	71.772	0.000	0.000	0.000	0.000	0.000	0.000
333	A	416	ILE	0	0.031	0.011	71.686	0.000	0.000	0.000	0.000	0.000	0.000
334	A	417	LYS	1	0.876	0.954	73.922	0.007	0.007	0.000	0.000	0.000	0.000
335	A	418	TYR	0	0.055	0.024	70.110	0.000	0.000	0.000	0.000	0.000	0.000
336	A	419	LEU	0	0.006	-0.001	68.473	0.000	0.000	0.000	0.000	0.000	0.000
337	A	420	VAL	0	-0.024	-0.034	71.717	0.000	0.000	0.000	0.000	0.000	0.000
338	A	421	GLU	-1	-0.951	-0.978	74.120	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	422	LEU	0	-0.058	-0.014	69.427	0.000	0.000	0.000	0.000	0.000	0.000
340	A	423	GLY	0	-0.015	0.007	70.843	0.000	0.000	0.000	0.000	0.000	0.000
341	A	424	CYS	0	-0.076	-0.040	68.324	0.000	0.000	0.000	0.000	0.000	0.000
342	A	425	ILE	0	0.061	0.025	68.655	0.000	0.000	0.000	0.000	0.000	0.000
343	A	426	LYS	1	0.840	0.910	69.283	0.002	0.002	0.000	0.000	0.000	0.000
344	A	427	PRO	0	0.000	-0.006	64.802	0.000	0.000	0.000	0.000	0.000	0.000
345	A	428	LEU	0	0.015	0.009	64.743	0.000	0.000	0.000	0.000	0.000	0.000
346	A	429	CYS	0	-0.011	-0.009	66.168	0.000	0.000	0.000	0.000	0.000	0.000
347	A	430	ASP	-1	-0.823	-0.900	65.075	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	431	LEU	0	-0.060	-0.038	60.160	0.000	0.000	0.000	0.000	0.000	0.000
349	A	432	LEU	0	-0.008	0.002	62.622	0.000	0.000	0.000	0.000	0.000	0.000
350	A	433	THR	0	-0.083	-0.034	64.255	0.001	0.001	0.000	0.000	0.000	0.000
351	A	434	VAL	0	-0.027	-0.001	57.971	0.001	0.001	0.000	0.000	0.000	0.000
352	A	435	MET	0	0.007	0.006	57.230	0.000	0.000	0.000	0.000	0.000	0.000
353	A	436	ASP	-1	-0.808	-0.938	55.033	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	437	SER	0	0.027	0.020	56.799	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	438	LYS	1	0.929	0.955	51.769	0.010	0.010	0.000	0.000	0.000	0.000
356	A	439	ILE	0	-0.002	0.001	56.997	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	440	VAL	0	0.031	0.035	58.864	0.000	0.000	0.000	0.000	0.000	0.000
358	A	441	GLN	0	0.024	0.016	60.376	0.000	0.000	0.000	0.000	0.000	0.000
359	A	442	VAL	0	-0.032	0.000	58.783	0.000	0.000	0.000	0.000	0.000	0.000
360	A	443	ALA	0	0.006	0.002	62.047	0.000	0.000	0.000	0.000	0.000	0.000
361	A	444	LEU	0	0.012	-0.004	64.507	0.000	0.000	0.000	0.000	0.000	0.000
362	A	445	ASN	0	-0.009	0.003	64.928	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	446	GLY	0	0.022	0.016	66.277	0.000	0.000	0.000	0.000	0.000	0.000
364	A	447	LEU	0	-0.007	-0.020	67.773	0.000	0.000	0.000	0.000	0.000	0.000
365	A	448	GLU	-1	-0.903	-0.941	69.512	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	449	ASN	0	-0.028	-0.010	67.814	0.000	0.000	0.000	0.000	0.000	0.000
367	A	450	ILE	0	0.007	-0.001	70.563	0.000	0.000	0.000	0.000	0.000	0.000
368	A	451	LEU	0	0.043	0.023	73.767	0.000	0.000	0.000	0.000	0.000	0.000
369	A	452	ARG	1	0.922	0.969	71.568	0.010	0.010	0.000	0.000	0.000	0.000
370	A	453	LEU	0	-0.038	-0.028	74.170	0.000	0.000	0.000	0.000	0.000	0.000
371	A	454	GLY	0	0.033	0.011	77.915	0.000	0.000	0.000	0.000	0.000	0.000
372	A	455	GLU	-1	-0.809	-0.895	80.002	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	456	GLN	0	-0.041	-0.026	78.967	0.000	0.000	0.000	0.000	0.000	0.000
374	A	457	GLU	-1	-0.783	-0.888	81.117	-0.007	-0.007	0.000	0.000	0.000	0.000
375	A	458	ALA	0	0.021	0.026	83.925	0.000	0.000	0.000	0.000	0.000	0.000
376	A	459	LYS	1	0.762	0.868	84.681	0.007	0.007	0.000	0.000	0.000	0.000
377	A	460	ARG	1	0.765	0.874	81.773	0.008	0.008	0.000	0.000	0.000	0.000
378	A	461	ASN	0	-0.037	-0.022	86.596	0.000	0.000	0.000	0.000	0.000	0.000
379	A	462	GLY	0	-0.021	-0.002	89.874	0.000	0.000	0.000	0.000	0.000	0.000
380	A	463	THR	0	0.002	0.001	88.902	0.000	0.000	0.000	0.000	0.000	0.000
381	A	464	GLY	0	0.005	0.014	88.589	0.000	0.000	0.000	0.000	0.000	0.000
382	A	465	ILE	0	-0.038	-0.017	85.687	0.000	0.000	0.000	0.000	0.000	0.000
383	A	466	ASN	0	-0.033	-0.040	79.638	0.000	0.000	0.000	0.000	0.000	0.000
384	A	467	PRO	0	-0.012	-0.006	80.958	0.000	0.000	0.000	0.000	0.000	0.000
385	A	468	TYR	0	0.021	-0.009	76.766	0.000	0.000	0.000	0.000	0.000	0.000
386	A	469	CYS	0	-0.010	0.009	77.683	0.000	0.000	0.000	0.000	0.000	0.000
387	A	470	ALA	0	0.103	0.057	79.199	0.000	0.000	0.000	0.000	0.000	0.000
388	A	471	LEU	0	-0.016	-0.003	76.662	0.000	0.000	0.000	0.000	0.000	0.000
389	A	472	ILE	0	0.020	-0.001	73.575	0.000	0.000	0.000	0.000	0.000	0.000
390	A	473	GLU	-1	-0.943	-0.980	75.003	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	474	GLU	-1	-0.965	-0.977	76.999	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	475	ALA	0	-0.080	-0.026	71.952	0.000	0.000	0.000	0.000	0.000	0.000
393	A	476	TYR	0	-0.022	-0.026	68.903	0.000	0.000	0.000	0.000	0.000	0.000
394	A	477	GLY	0	0.028	0.019	72.780	0.000	0.000	0.000	0.000	0.000	0.000
395	A	478	LEU	0	0.042	0.018	75.605	0.000	0.000	0.000	0.000	0.000	0.000
396	A	479	ASP	-1	-0.878	-0.940	75.440	0.001	0.001	0.000	0.000	0.000	0.000
397	A	480	LYS	1	0.890	0.948	69.081	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	481	ILE	0	0.000	0.001	74.449	0.000	0.000	0.000	0.000	0.000	0.000
399	A	482	GLU	-1	-0.896	-0.948	76.766	0.000	0.000	0.000	0.000	0.000	0.000
400	A	483	PHE	0	-0.095	-0.046	71.349	0.000	0.000	0.000	0.000	0.000	0.000
401	A	484	LEU	0	-0.011	-0.019	71.425	0.000	0.000	0.000	0.000	0.000	0.000
402	A	485	GLN	0	-0.007	0.006	75.573	0.000	0.000	0.000	0.000	0.000	0.000
403	A	486	SER	0	-0.016	0.018	78.400	0.000	0.000	0.000	0.000	0.000	0.000
404	A	487	HIS	0	0.004	-0.023	77.962	0.000	0.000	0.000	0.000	0.000	0.000
405	A	488	GLU	-1	-0.884	-0.933	78.524	0.000	0.000	0.000	0.000	0.000	0.000
406	A	489	ASN	0	-0.068	-0.049	75.011	0.001	0.001	0.000	0.000	0.000	0.000
407	A	490	GLN	0	0.002	0.005	73.969	0.000	0.000	0.000	0.000	0.000	0.000
408	A	491	GLU	-1	-0.915	-0.962	73.810	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	492	ILE	0	-0.039	-0.019	72.867	0.000	0.000	0.000	0.000	0.000	0.000
410	A	493	TYR	0	-0.019	-0.013	67.862	0.000	0.000	0.000	0.000	0.000	0.000
411	A	494	GLN	0	-0.046	-0.005	69.517	0.000	0.000	0.000	0.000	0.000	0.000
412	A	495	LYS	1	0.954	0.981	69.926	0.001	0.001	0.000	0.000	0.000	0.000
413	A	496	ALA	0	-0.016	-0.017	68.572	0.000	0.000	0.000	0.000	0.000	0.000
414	A	497	PHE	0	0.013	-0.009	63.892	0.000	0.000	0.000	0.000	0.000	0.000
415	A	498	ASP	-1	-0.846	-0.910	65.347	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	499	LEU	0	-0.094	-0.045	66.672	0.000	0.000	0.000	0.000	0.000	0.000
417	A	500	ILE	0	-0.020	-0.022	62.072	0.000	0.000	0.000	0.000	0.000	0.000
418	A	501	GLU	-1	-0.823	-0.896	61.150	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	502	HIS	0	-0.081	-0.024	61.808	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	503	TYR	0	-0.091	-0.054	63.293	0.000	0.000	0.000	0.000	0.000	0.000
421	A	504	PHE	0	-0.074	-0.038	59.780	0.001	0.001	0.000	0.000	0.000	0.000
422	A	505	GLY	0	-0.011	0.024	57.971	0.000	0.000	0.000	0.000	0.000	0.000
423	A	506	THR	0	-0.029	-0.043	57.327	0.000	0.000	0.000	0.000	0.000	0.000
424	A	507	GLU	-1	-1.033	-1.007	52.922	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:84:THR)