FMO DATABASE

FMODB ID: 531GZ

Calculation Name: 3TJ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TJ1

Chain ID: A

ChEMBL ID:

UniProt ID: P36070

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	483
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9332860.737354
FMO2-HF: Nuclear repulsion	9133880.216498
FMO2-HF: Total energy	-198980.520856
FMO2-MP2: Total energy	-199559.451392

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:46:VAL)

Summations of interaction energy for fragment #1(A:46:VAL)

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.
-1.507	-0.02	-0.013	-0.668	-0.806	0.002

Interaction energy analysis for fragmet #1(A:46:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.015

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	48	SER	0	0.047	0.024	3.853	-0.594	0.893	-0.013	-0.668	-0.806	0.002
4	A	49	ALA	0	0.021	0.002	6.126	0.261	0.261	0.000	0.000	0.000	0.000
5	A	50	ALA	0	0.056	0.021	9.251	0.053	0.053	0.000	0.000	0.000	0.000
6	A	51	MET	0	-0.009	0.022	5.543	0.052	0.052	0.000	0.000	0.000	0.000
7	A	52	TYR	0	0.091	0.035	6.580	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	53	SER	0	0.013	0.011	8.804	-0.089	-0.089	0.000	0.000	0.000	0.000
9	A	54	ARG	1	0.909	0.919	9.054	0.083	0.083	0.000	0.000	0.000	0.000
10	A	55	PHE	0	0.011	0.021	8.530	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	56	VAL	0	0.041	0.011	10.676	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	57	LYS	1	0.885	0.949	13.447	-0.214	-0.214	0.000	0.000	0.000	0.000
13	A	58	SER	0	-0.006	-0.006	13.404	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	59	ALA	0	0.047	0.014	13.830	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	60	LEU	0	-0.003	-0.010	15.782	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	61	ASP	-1	-0.796	-0.890	18.519	0.088	0.088	0.000	0.000	0.000	0.000
17	A	62	ASP	-1	-0.878	-0.921	15.946	0.084	0.084	0.000	0.000	0.000	0.000
18	A	63	LEU	0	0.012	0.013	19.485	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	64	ASP	-1	-0.784	-0.888	21.407	0.092	0.092	0.000	0.000	0.000	0.000
20	A	65	LYS	1	0.731	0.861	19.175	-0.077	-0.077	0.000	0.000	0.000	0.000
21	A	66	ASN	0	-0.025	-0.017	24.556	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	67	ASP	-1	-0.824	-0.900	19.286	0.096	0.096	0.000	0.000	0.000	0.000
23	A	68	SER	0	-0.019	-0.036	19.769	0.009	0.009	0.000	0.000	0.000	0.000
24	A	69	THR	0	-0.022	0.002	15.941	0.040	0.040	0.000	0.000	0.000	0.000
25	A	70	GLN	0	-0.001	0.003	11.746	0.051	0.051	0.000	0.000	0.000	0.000
26	A	71	ILE	0	0.009	-0.002	13.972	0.070	0.070	0.000	0.000	0.000	0.000
27	A	72	GLY	0	0.027	0.016	16.344	0.033	0.033	0.000	0.000	0.000	0.000
28	A	73	ILE	0	0.007	0.013	10.420	0.030	0.030	0.000	0.000	0.000	0.000
29	A	74	ILE	0	-0.014	-0.009	11.530	0.079	0.079	0.000	0.000	0.000	0.000
30	A	75	ALA	0	-0.008	-0.004	13.096	0.040	0.040	0.000	0.000	0.000	0.000
31	A	76	ASN	0	-0.004	-0.024	14.881	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	77	GLN	0	-0.023	-0.006	7.719	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	78	VAL	0	-0.062	-0.037	12.953	0.054	0.054	0.000	0.000	0.000	0.000
34	A	79	ALA	0	0.020	0.007	15.697	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	80	LEU	0	-0.031	0.004	12.958	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	81	PRO	0	-0.021	-0.012	16.933	0.011	0.011	0.000	0.000	0.000	0.000
37	A	82	SER	0	-0.048	-0.056	17.010	0.039	0.039	0.000	0.000	0.000	0.000
38	A	83	LYS	1	0.914	0.959	17.280	-0.170	-0.170	0.000	0.000	0.000	0.000
39	A	84	ASN	0	-0.022	-0.029	13.742	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	85	PRO	0	0.021	0.007	11.018	0.059	0.059	0.000	0.000	0.000	0.000
41	A	86	GLU	-1	-0.884	-0.922	9.239	0.550	0.550	0.000	0.000	0.000	0.000
42	A	87	ARG	1	0.817	0.920	9.902	-0.255	-0.255	0.000	0.000	0.000	0.000
43	A	88	ILE	0	-0.053	-0.011	10.175	0.233	0.233	0.000	0.000	0.000	0.000
44	A	89	ASN	0	0.037	0.018	6.377	-0.547	-0.547	0.000	0.000	0.000	0.000
45	A	90	ASP	-1	-0.797	-0.926	10.315	0.575	0.575	0.000	0.000	0.000	0.000
46	A	91	LYS	1	0.910	0.956	7.213	-0.603	-0.603	0.000	0.000	0.000	0.000
47	A	92	ASN	0	-0.012	-0.021	5.972	-0.458	-0.458	0.000	0.000	0.000	0.000
48	A	93	LEU	0	0.044	0.033	10.217	-0.119	-0.119	0.000	0.000	0.000	0.000
49	A	94	ASN	0	0.023	0.022	13.616	-0.121	-0.121	0.000	0.000	0.000	0.000
50	A	95	ILE	0	-0.027	-0.001	10.340	-0.065	-0.065	0.000	0.000	0.000	0.000
51	A	96	LEU	0	0.024	0.015	13.721	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	97	LEU	0	0.014	0.010	15.400	-0.063	-0.063	0.000	0.000	0.000	0.000
53	A	98	ASP	-1	-0.798	-0.864	17.912	0.227	0.227	0.000	0.000	0.000	0.000
54	A	99	ILE	0	-0.039	-0.016	15.414	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	100	LEU	0	0.016	0.017	18.231	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	101	SER	0	-0.027	-0.033	20.882	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	102	SER	0	-0.122	-0.068	21.991	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	103	ASN	0	0.001	-0.012	23.816	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	104	ILE	0	0.056	0.036	24.553	0.008	0.008	0.000	0.000	0.000	0.000
60	A	105	ASN	0	-0.009	-0.027	26.015	0.004	0.004	0.000	0.000	0.000	0.000
61	A	106	ARG	1	0.699	0.836	20.887	-0.124	-0.124	0.000	0.000	0.000	0.000
62	A	107	ILE	0	-0.030	-0.024	21.316	0.007	0.007	0.000	0.000	0.000	0.000
63	A	108	GLU	-1	-0.861	-0.916	24.603	0.104	0.104	0.000	0.000	0.000	0.000
64	A	109	SER	0	-0.011	0.010	27.406	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	110	SER	0	0.044	0.012	27.177	0.011	0.011	0.000	0.000	0.000	0.000
66	A	111	ARG	1	0.858	0.936	24.567	-0.087	-0.087	0.000	0.000	0.000	0.000
67	A	112	GLY	0	0.049	0.028	22.586	0.013	0.013	0.000	0.000	0.000	0.000
68	A	113	THR	0	-0.013	-0.008	23.239	0.014	0.014	0.000	0.000	0.000	0.000
69	A	114	PHE	0	0.043	0.024	18.954	0.007	0.007	0.000	0.000	0.000	0.000
70	A	115	LEU	0	0.023	0.024	17.068	0.020	0.020	0.000	0.000	0.000	0.000
71	A	116	ILE	0	0.010	0.012	20.599	0.021	0.021	0.000	0.000	0.000	0.000
72	A	117	GLN	0	0.007	-0.005	23.583	0.006	0.006	0.000	0.000	0.000	0.000
73	A	118	SER	0	-0.007	-0.004	19.135	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	119	ILE	0	-0.003	0.003	18.811	0.020	0.020	0.000	0.000	0.000	0.000
75	A	120	ILE	0	-0.019	0.004	21.112	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	121	ASN	0	-0.074	-0.047	23.824	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	122	PHE	0	0.018	0.017	16.162	0.004	0.004	0.000	0.000	0.000	0.000
78	A	123	GLU	-1	-0.770	-0.865	21.188	0.230	0.230	0.000	0.000	0.000	0.000
79	A	124	LYS	1	0.876	0.930	21.157	-0.181	-0.181	0.000	0.000	0.000	0.000
80	A	125	TRP	0	0.048	0.033	21.428	0.010	0.010	0.000	0.000	0.000	0.000
81	A	126	TRP	0	-0.016	-0.037	22.510	0.006	0.006	0.000	0.000	0.000	0.000
82	A	127	GLU	-1	-0.923	-0.965	22.472	0.178	0.178	0.000	0.000	0.000	0.000
83	A	128	LEU	0	-0.037	0.010	17.360	0.014	0.014	0.000	0.000	0.000	0.000
84	A	129	PRO	0	0.041	0.017	16.305	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	130	PRO	0	0.025	0.005	19.603	0.011	0.011	0.000	0.000	0.000	0.000
86	A	131	HIS	0	0.020	0.010	18.638	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	132	THR	0	0.004	-0.019	15.983	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	133	LEU	0	0.004	0.015	18.634	0.000	0.000	0.000	0.000	0.000	0.000
89	A	134	SER	0	-0.028	-0.012	21.993	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	135	LYS	1	0.823	0.882	18.188	-0.266	-0.266	0.000	0.000	0.000	0.000
91	A	136	TYR	0	-0.012	-0.011	20.569	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	137	ILE	0	-0.004	-0.015	22.291	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	138	TYR	0	-0.029	-0.008	23.625	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	139	PHE	0	0.059	0.025	22.492	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	140	ILE	0	0.008	-0.001	24.625	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	141	LYS	1	0.887	0.941	27.166	-0.144	-0.144	0.000	0.000	0.000	0.000
97	A	142	ILE	0	0.035	0.033	26.978	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	143	LEU	0	0.005	0.012	25.907	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	144	CYS	0	-0.045	-0.018	28.505	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	145	SER	0	-0.025	-0.044	31.772	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	146	SER	0	-0.041	-0.015	30.836	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	147	ILE	0	-0.025	-0.006	29.143	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	148	PRO	0	0.037	0.007	32.759	0.006	0.006	0.000	0.000	0.000	0.000
104	A	149	LYS	1	0.823	0.907	30.703	-0.119	-0.119	0.000	0.000	0.000	0.000
105	A	150	TRP	0	0.063	0.017	28.127	0.003	0.003	0.000	0.000	0.000	0.000
106	A	151	TRP	0	0.063	0.025	31.512	0.010	0.010	0.000	0.000	0.000	0.000
107	A	152	GLN	0	-0.012	0.024	33.763	0.000	0.000	0.000	0.000	0.000	0.000
108	A	153	ASP	-1	-0.803	-0.887	30.307	0.124	0.124	0.000	0.000	0.000	0.000
109	A	154	VAL	0	0.030	0.005	28.491	0.002	0.002	0.000	0.000	0.000	0.000
110	A	155	SER	0	-0.003	-0.029	30.947	0.000	0.000	0.000	0.000	0.000	0.000
111	A	156	MET	0	0.025	0.038	33.475	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	157	ILE	0	0.034	0.025	27.662	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	158	LEU	0	-0.063	-0.014	30.239	0.000	0.000	0.000	0.000	0.000	0.000
114	A	159	VAL	0	0.041	0.023	32.941	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	160	SER	0	-0.057	-0.024	32.454	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	161	CYS	0	-0.025	-0.019	30.594	0.002	0.002	0.000	0.000	0.000	0.000
117	A	162	PHE	0	0.030	0.006	33.106	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	163	ILE	0	0.031	0.023	33.218	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	164	LEU	0	-0.033	0.000	30.174	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	165	PRO	0	0.010	-0.003	33.749	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	166	ILE	0	0.078	0.035	34.933	0.007	0.007	0.000	0.000	0.000	0.000
122	A	167	LYS	1	0.957	0.966	33.673	-0.075	-0.075	0.000	0.000	0.000	0.000
123	A	168	GLN	0	0.007	0.000	28.828	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	169	THR	0	0.004	0.001	30.660	0.008	0.008	0.000	0.000	0.000	0.000
125	A	170	VAL	0	-0.028	-0.014	31.777	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	171	CYS	0	0.092	0.048	28.689	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	172	HIS	0	0.027	0.004	29.107	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	173	HIS	0	0.015	0.026	32.221	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	174	ASP	-1	-0.897	-0.945	32.790	0.099	0.099	0.000	0.000	0.000	0.000
130	A	175	MET	0	-0.064	-0.008	30.826	0.001	0.001	0.000	0.000	0.000	0.000
131	A	176	LEU	0	0.018	0.000	33.406	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	177	LYS	1	0.961	0.999	36.622	-0.083	-0.083	0.000	0.000	0.000	0.000
133	A	178	TYR	0	-0.004	0.002	34.430	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	179	PHE	0	0.071	-0.002	32.010	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	180	LEU	0	-0.017	0.001	37.560	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	181	ARG	1	0.848	0.923	40.356	-0.076	-0.076	0.000	0.000	0.000	0.000
137	A	182	MET	0	-0.009	0.006	36.421	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	183	ILE	0	-0.019	-0.004	36.320	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	184	PRO	0	0.043	0.039	40.782	0.001	0.001	0.000	0.000	0.000	0.000
140	A	185	SER	0	0.015	0.002	43.026	0.000	0.000	0.000	0.000	0.000	0.000
141	A	186	SER	0	-0.015	-0.020	39.499	0.000	0.000	0.000	0.000	0.000	0.000
142	A	187	MET	0	0.016	0.011	41.461	0.001	0.001	0.000	0.000	0.000	0.000
143	A	188	GLY	0	0.025	0.027	44.026	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	189	PHE	0	0.026	0.011	37.932	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	190	ILE	0	0.026	0.020	38.454	0.002	0.002	0.000	0.000	0.000	0.000
146	A	191	ASP	-1	-0.806	-0.905	41.373	0.060	0.060	0.000	0.000	0.000	0.000
147	A	192	THR	0	-0.072	-0.046	42.475	0.000	0.000	0.000	0.000	0.000	0.000
148	A	193	TYR	0	-0.062	-0.054	36.480	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	194	LEU	0	0.037	0.009	40.766	0.002	0.002	0.000	0.000	0.000	0.000
150	A	195	ALA	0	0.021	0.027	42.726	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	196	LYS	1	0.830	0.910	36.726	-0.091	-0.091	0.000	0.000	0.000	0.000
152	A	197	PHE	0	0.001	-0.013	35.427	0.002	0.002	0.000	0.000	0.000	0.000
153	A	198	PHE	0	0.049	0.029	39.877	0.002	0.002	0.000	0.000	0.000	0.000
154	A	199	PRO	0	-0.031	-0.015	39.865	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	200	ASN	0	0.052	0.026	42.195	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	201	LYS	1	0.884	0.922	44.748	-0.042	-0.042	0.000	0.000	0.000	0.000
157	A	202	ASN	0	0.051	0.014	45.183	0.000	0.000	0.000	0.000	0.000	0.000
158	A	203	ASP	-1	-0.799	-0.851	39.783	0.078	0.078	0.000	0.000	0.000	0.000
159	A	204	THR	0	0.018	-0.011	38.801	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	205	ARG	1	0.968	0.968	41.882	-0.050	-0.050	0.000	0.000	0.000	0.000
161	A	206	ARG	1	0.887	0.955	33.324	-0.095	-0.095	0.000	0.000	0.000	0.000
162	A	207	LYS	1	0.857	0.913	35.832	-0.083	-0.083	0.000	0.000	0.000	0.000
163	A	208	LEU	0	0.025	0.021	39.424	0.001	0.001	0.000	0.000	0.000	0.000
164	A	209	VAL	0	0.049	0.025	42.171	0.000	0.000	0.000	0.000	0.000	0.000
165	A	210	ASN	0	-0.057	-0.023	36.961	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	211	TYR	0	-0.001	-0.009	38.941	0.003	0.003	0.000	0.000	0.000	0.000
167	A	212	THR	0	-0.019	-0.015	41.112	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	213	SER	0	0.018	-0.008	41.209	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	214	ASN	0	-0.043	-0.020	37.212	0.003	0.003	0.000	0.000	0.000	0.000
170	A	215	LEU	0	0.017	0.014	40.650	0.001	0.001	0.000	0.000	0.000	0.000
171	A	216	LEU	0	0.013	0.017	43.669	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	217	LYS	1	0.813	0.921	35.726	-0.094	-0.094	0.000	0.000	0.000	0.000
173	A	218	LEU	0	-0.017	-0.012	40.772	0.000	0.000	0.000	0.000	0.000	0.000
174	A	219	ARG	1	0.878	0.938	42.605	-0.050	-0.050	0.000	0.000	0.000	0.000
175	A	220	GLY	0	0.006	0.014	45.225	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	221	TYR	0	-0.100	-0.075	38.811	0.001	0.001	0.000	0.000	0.000	0.000
177	A	222	CYS	0	-0.083	-0.030	43.777	0.002	0.002	0.000	0.000	0.000	0.000
178	A	223	SER	0	0.048	-0.001	45.757	0.000	0.000	0.000	0.000	0.000	0.000
179	A	224	GLU	-1	-0.865	-0.909	47.591	0.054	0.054	0.000	0.000	0.000	0.000
180	A	225	LEU	0	0.047	0.015	43.721	0.000	0.000	0.000	0.000	0.000	0.000
181	A	226	GLY	0	0.000	0.004	48.063	0.000	0.000	0.000	0.000	0.000	0.000
182	A	227	PHE	0	0.013	0.003	49.987	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	228	GLN	0	0.006	0.010	49.189	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	229	ILE	0	-0.011	-0.009	45.342	0.000	0.000	0.000	0.000	0.000	0.000
185	A	230	TRP	0	0.039	0.008	48.621	0.000	0.000	0.000	0.000	0.000	0.000
186	A	231	SER	0	-0.026	-0.027	51.829	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	232	LEU	0	0.010	0.015	45.801	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	233	LEU	0	-0.040	-0.020	46.960	0.001	0.001	0.000	0.000	0.000	0.000
189	A	234	ILE	0	0.004	0.004	50.282	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	235	GLU	-1	-0.843	-0.901	52.523	0.044	0.044	0.000	0.000	0.000	0.000
191	A	236	LYS	1	0.822	0.913	45.279	-0.061	-0.061	0.000	0.000	0.000	0.000
192	A	237	ILE	0	-0.015	-0.010	50.813	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	238	ILE	0	0.015	0.006	52.818	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	239	SER	0	0.008	0.009	52.248	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	240	ILE	0	-0.032	-0.014	49.136	0.000	0.000	0.000	0.000	0.000	0.000
196	A	241	ASP	-1	-0.733	-0.863	53.387	0.034	0.034	0.000	0.000	0.000	0.000
197	A	242	VAL	0	0.002	0.001	56.842	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	243	GLU	-1	-0.833	-0.883	53.899	0.037	0.037	0.000	0.000	0.000	0.000
199	A	244	LEU	0	-0.031	-0.019	55.642	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	245	GLN	0	0.001	0.009	57.243	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	246	ASN	0	0.011	-0.004	58.386	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	247	GLU	-1	-0.896	-0.975	53.936	0.038	0.038	0.000	0.000	0.000	0.000
203	A	248	LEU	0	-0.091	-0.049	58.799	0.000	0.000	0.000	0.000	0.000	0.000
204	A	249	ASP	-1	-0.855	-0.938	61.689	0.026	0.026	0.000	0.000	0.000	0.000
205	A	250	GLU	-1	-0.963	-0.965	58.914	0.030	0.030	0.000	0.000	0.000	0.000
206	A	251	LEU	0	-0.115	-0.046	60.281	0.000	0.000	0.000	0.000	0.000	0.000
207	A	252	ASP	-1	-0.983	-0.982	63.763	0.023	0.023	0.000	0.000	0.000	0.000
208	A	322	THR	0	0.081	0.040	54.460	0.000	0.000	0.000	0.000	0.000	0.000
209	A	323	GLN	0	0.015	-0.007	56.739	0.001	0.001	0.000	0.000	0.000	0.000
210	A	324	GLY	0	-0.001	-0.003	52.670	0.001	0.001	0.000	0.000	0.000	0.000
211	A	325	ILE	0	0.080	0.053	52.341	0.002	0.002	0.000	0.000	0.000	0.000
212	A	326	LYS	1	0.892	0.948	52.467	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	327	GLU	-1	-0.871	-0.916	47.026	0.050	0.050	0.000	0.000	0.000	0.000
214	A	328	LEU	0	0.008	0.015	49.961	0.002	0.002	0.000	0.000	0.000	0.000
215	A	329	SER	0	0.066	0.030	51.875	0.000	0.000	0.000	0.000	0.000	0.000
216	A	330	THR	0	-0.060	-0.051	49.227	0.001	0.001	0.000	0.000	0.000	0.000
217	A	331	LYS	1	0.731	0.863	45.533	-0.051	-0.051	0.000	0.000	0.000	0.000
218	A	332	LEU	0	0.015	0.021	48.786	0.002	0.002	0.000	0.000	0.000	0.000
219	A	333	ASP	-1	-0.776	-0.866	51.919	0.040	0.040	0.000	0.000	0.000	0.000
220	A	334	SER	0	-0.045	-0.026	46.956	0.001	0.001	0.000	0.000	0.000	0.000
221	A	335	ILE	0	-0.003	0.003	47.043	0.001	0.001	0.000	0.000	0.000	0.000
222	A	336	LEU	0	0.018	0.010	49.177	0.000	0.000	0.000	0.000	0.000	0.000
223	A	337	THR	0	0.007	-0.008	51.000	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	338	LEU	0	-0.047	0.001	45.361	0.000	0.000	0.000	0.000	0.000	0.000
225	A	339	VAL	0	-0.013	-0.011	49.421	0.000	0.000	0.000	0.000	0.000	0.000
226	A	340	SER	0	0.031	0.009	51.404	0.000	0.000	0.000	0.000	0.000	0.000
227	A	341	THR	0	-0.027	-0.015	50.351	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	342	HIS	0	0.014	0.001	46.830	0.001	0.001	0.000	0.000	0.000	0.000
229	A	343	VAL	0	-0.054	-0.037	50.679	0.000	0.000	0.000	0.000	0.000	0.000
230	A	344	GLU	-1	-0.784	-0.864	54.095	0.034	0.034	0.000	0.000	0.000	0.000
231	A	345	GLU	-1	-0.934	-0.959	49.221	0.048	0.048	0.000	0.000	0.000	0.000
232	A	346	GLN	0	-0.035	-0.024	50.364	0.001	0.001	0.000	0.000	0.000	0.000
233	A	347	VAL	0	-0.067	-0.027	53.789	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	348	THR	0	0.030	0.014	55.833	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	349	PRO	0	0.028	0.006	58.445	0.000	0.000	0.000	0.000	0.000	0.000
236	A	350	GLU	-1	-0.838	-0.919	58.271	0.033	0.033	0.000	0.000	0.000	0.000
237	A	351	SER	0	-0.046	-0.025	55.279	0.000	0.000	0.000	0.000	0.000	0.000
238	A	352	LEU	0	-0.092	-0.050	58.083	0.001	0.001	0.000	0.000	0.000	0.000
239	A	353	GLU	-1	-0.929	-0.965	61.469	0.028	0.028	0.000	0.000	0.000	0.000
240	A	354	SER	0	-0.067	-0.041	59.275	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	355	GLY	0	0.005	0.017	56.728	0.001	0.001	0.000	0.000	0.000	0.000
242	A	356	GLU	-1	-0.872	-0.926	51.984	0.043	0.043	0.000	0.000	0.000	0.000
243	A	357	GLY	0	0.086	0.040	55.414	0.001	0.001	0.000	0.000	0.000	0.000
244	A	358	VAL	0	0.022	0.018	57.122	0.000	0.000	0.000	0.000	0.000	0.000
245	A	359	GLY	0	-0.002	0.001	56.747	0.000	0.000	0.000	0.000	0.000	0.000
246	A	360	VAL	0	-0.032	0.001	53.837	0.001	0.001	0.000	0.000	0.000	0.000
247	A	361	PHE	0	0.067	0.035	56.458	0.000	0.000	0.000	0.000	0.000	0.000
248	A	362	ASN	0	0.039	0.024	60.133	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	363	THR	0	-0.055	-0.031	55.456	0.000	0.000	0.000	0.000	0.000	0.000
250	A	364	LEU	0	0.035	0.019	54.985	0.000	0.000	0.000	0.000	0.000	0.000
251	A	365	THR	0	0.006	-0.017	58.629	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	366	THR	0	-0.057	-0.038	60.423	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	367	LEU	0	-0.025	0.004	55.372	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	368	PHE	0	0.034	0.005	59.687	0.000	0.000	0.000	0.000	0.000	0.000
255	A	369	LYS	1	0.943	0.971	62.232	-0.030	-0.030	0.000	0.000	0.000	0.000
256	A	370	THR	0	-0.037	-0.026	61.139	0.000	0.000	0.000	0.000	0.000	0.000
257	A	371	HIS	1	0.784	0.878	56.727	-0.039	-0.039	0.000	0.000	0.000	0.000
258	A	372	VAL	0	0.021	0.026	60.120	0.000	0.000	0.000	0.000	0.000	0.000
259	A	373	LEU	0	-0.017	0.013	62.477	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	374	PRO	0	-0.026	-0.024	64.463	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	375	THR	0	-0.059	-0.025	60.714	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	376	TYR	0	-0.032	-0.044	63.711	0.001	0.001	0.000	0.000	0.000	0.000
263	A	377	TYR	0	0.009	-0.017	65.489	0.000	0.000	0.000	0.000	0.000	0.000
264	A	378	THR	0	0.010	0.021	60.427	0.000	0.000	0.000	0.000	0.000	0.000
265	A	379	ARG	1	0.867	0.954	60.653	-0.029	-0.029	0.000	0.000	0.000	0.000
266	A	380	SER	0	-0.035	-0.052	57.699	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	381	ILE	0	-0.007	-0.007	55.962	0.000	0.000	0.000	0.000	0.000	0.000
268	A	382	GLN	0	-0.011	-0.010	58.690	0.002	0.002	0.000	0.000	0.000	0.000
269	A	383	TYR	0	0.007	-0.024	60.065	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	384	ILE	0	0.019	0.020	55.394	0.000	0.000	0.000	0.000	0.000	0.000
271	A	385	MET	0	-0.020	0.006	59.047	0.000	0.000	0.000	0.000	0.000	0.000
272	A	386	PHE	0	-0.025	0.005	62.373	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	387	HIS	0	-0.025	-0.018	56.874	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	388	VAL	0	0.027	0.011	58.948	0.000	0.000	0.000	0.000	0.000	0.000
275	A	389	SER	0	-0.028	-0.038	60.810	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	390	GLN	0	-0.089	-0.061	64.205	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	391	GLN	0	-0.016	-0.007	59.859	0.000	0.000	0.000	0.000	0.000	0.000
278	A	392	GLN	0	0.006	-0.008	63.232	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	393	LEU	0	0.003	0.021	66.018	0.000	0.000	0.000	0.000	0.000	0.000
280	A	394	GLU	-1	-0.764	-0.908	67.079	0.027	0.027	0.000	0.000	0.000	0.000
281	A	395	LEU	0	-0.018	0.020	62.317	0.000	0.000	0.000	0.000	0.000	0.000
282	A	396	MET	0	-0.028	0.002	66.762	0.000	0.000	0.000	0.000	0.000	0.000
283	A	397	ASP	-1	-0.841	-0.902	69.075	0.023	0.023	0.000	0.000	0.000	0.000
284	A	398	SER	0	-0.040	-0.034	67.735	0.000	0.000	0.000	0.000	0.000	0.000
285	A	399	PHE	0	-0.021	-0.010	65.828	0.000	0.000	0.000	0.000	0.000	0.000
286	A	400	LEU	0	-0.007	-0.008	68.792	0.000	0.000	0.000	0.000	0.000	0.000
287	A	401	VAL	0	0.005	0.006	72.058	0.000	0.000	0.000	0.000	0.000	0.000
288	A	402	THR	0	-0.014	-0.009	67.949	0.000	0.000	0.000	0.000	0.000	0.000
289	A	403	LEU	0	-0.031	-0.018	69.323	0.000	0.000	0.000	0.000	0.000	0.000
290	A	404	ILE	0	-0.013	0.015	72.462	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	405	ASP	-1	-0.873	-0.936	73.699	0.023	0.023	0.000	0.000	0.000	0.000
292	A	406	ILE	0	-0.077	-0.047	69.618	0.000	0.000	0.000	0.000	0.000	0.000
293	A	407	SER	0	-0.020	-0.032	74.043	0.000	0.000	0.000	0.000	0.000	0.000
294	A	408	PHE	0	-0.055	-0.039	76.716	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	409	ALA	0	0.023	0.036	76.601	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	410	VAL	0	0.030	0.008	78.698	0.000	0.000	0.000	0.000	0.000	0.000
297	A	411	ASN	0	-0.014	-0.026	77.735	0.000	0.000	0.000	0.000	0.000	0.000
298	A	412	GLU	-1	-0.768	-0.850	72.863	0.025	0.025	0.000	0.000	0.000	0.000
299	A	413	ALA	0	0.015	0.006	74.264	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	414	ALA	0	0.031	0.006	76.290	0.000	0.000	0.000	0.000	0.000	0.000
301	A	415	GLU	-1	-0.786	-0.893	74.123	0.021	0.021	0.000	0.000	0.000	0.000
302	A	416	LYS	1	0.826	0.908	69.721	-0.026	-0.026	0.000	0.000	0.000	0.000
303	A	417	LYS	1	0.876	0.961	73.401	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	418	ILE	0	-0.002	-0.002	76.143	0.000	0.000	0.000	0.000	0.000	0.000
305	A	419	LYS	1	0.879	0.948	68.458	-0.026	-0.026	0.000	0.000	0.000	0.000
306	A	420	SER	0	0.003	-0.013	72.075	0.001	0.001	0.000	0.000	0.000	0.000
307	A	421	LEU	0	-0.008	0.007	73.092	0.000	0.000	0.000	0.000	0.000	0.000
308	A	422	GLN	0	-0.003	0.005	73.264	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	423	TYR	0	0.015	-0.013	65.693	0.000	0.000	0.000	0.000	0.000	0.000
310	A	424	LEU	0	-0.017	0.002	71.449	0.000	0.000	0.000	0.000	0.000	0.000
311	A	425	GLY	0	0.033	0.002	74.012	0.000	0.000	0.000	0.000	0.000	0.000
312	A	426	SER	0	0.008	0.000	71.060	0.000	0.000	0.000	0.000	0.000	0.000
313	A	427	TYR	0	0.035	0.001	67.046	0.000	0.000	0.000	0.000	0.000	0.000
314	A	428	ILE	0	0.017	0.006	71.128	0.000	0.000	0.000	0.000	0.000	0.000
315	A	429	ALA	0	-0.013	0.002	74.279	0.000	0.000	0.000	0.000	0.000	0.000
316	A	430	ARG	1	0.806	0.903	69.375	-0.024	-0.024	0.000	0.000	0.000	0.000
317	A	431	ALA	0	0.042	0.012	68.670	0.000	0.000	0.000	0.000	0.000	0.000
318	A	432	LYS	1	0.788	0.863	67.877	-0.025	-0.025	0.000	0.000	0.000	0.000
319	A	433	LYS	1	0.826	0.900	63.929	-0.029	-0.029	0.000	0.000	0.000	0.000
320	A	434	LEU	0	-0.038	0.002	69.480	0.000	0.000	0.000	0.000	0.000	0.000
321	A	435	SER	0	0.002	-0.011	72.569	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	436	ARG	1	0.821	0.868	75.474	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	437	THR	0	0.048	0.015	78.206	0.000	0.000	0.000	0.000	0.000	0.000
324	A	438	GLN	0	0.013	0.015	71.980	0.000	0.000	0.000	0.000	0.000	0.000
325	A	439	ILE	0	-0.016	-0.004	75.992	0.000	0.000	0.000	0.000	0.000	0.000
326	A	440	ILE	0	0.043	0.019	78.518	0.000	0.000	0.000	0.000	0.000	0.000
327	A	441	PHE	0	-0.005	0.022	76.527	0.000	0.000	0.000	0.000	0.000	0.000
328	A	442	VAL	0	0.041	0.017	76.465	0.000	0.000	0.000	0.000	0.000	0.000
329	A	443	ALA	0	0.006	0.008	79.870	0.000	0.000	0.000	0.000	0.000	0.000
330	A	444	SER	0	0.024	0.016	82.977	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	445	TYR	0	-0.011	0.013	81.262	0.000	0.000	0.000	0.000	0.000	0.000
332	A	446	LEU	0	-0.013	-0.009	79.797	0.000	0.000	0.000	0.000	0.000	0.000
333	A	447	THR	0	0.019	-0.015	83.931	0.000	0.000	0.000	0.000	0.000	0.000
334	A	448	SER	0	-0.046	-0.023	86.511	0.000	0.000	0.000	0.000	0.000	0.000
335	A	449	TRP	0	0.006	0.003	84.657	0.000	0.000	0.000	0.000	0.000	0.000
336	A	450	LEU	0	-0.014	-0.013	85.146	0.000	0.000	0.000	0.000	0.000	0.000
337	A	451	ASN	0	0.021	-0.005	88.681	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	452	ARG	1	0.830	0.873	87.622	-0.016	-0.016	0.000	0.000	0.000	0.000
339	A	453	TYR	0	-0.006	0.009	87.035	0.000	0.000	0.000	0.000	0.000	0.000
340	A	454	VAL	0	-0.024	-0.018	91.152	0.000	0.000	0.000	0.000	0.000	0.000
341	A	455	ILE	0	-0.027	-0.014	94.335	0.000	0.000	0.000	0.000	0.000	0.000
342	A	456	GLU	-1	-0.816	-0.862	91.875	0.015	0.015	0.000	0.000	0.000	0.000
343	A	457	ARG	1	0.834	0.884	88.423	-0.016	-0.016	0.000	0.000	0.000	0.000
344	A	458	GLU	-1	-0.862	-0.925	94.611	0.013	0.013	0.000	0.000	0.000	0.000
345	A	459	GLU	-1	-0.899	-0.949	96.605	0.013	0.013	0.000	0.000	0.000	0.000
346	A	460	GLU	-1	-0.796	-0.866	93.135	0.015	0.015	0.000	0.000	0.000	0.000
347	A	461	VAL	0	-0.062	-0.020	94.378	0.000	0.000	0.000	0.000	0.000	0.000
348	A	462	ASP	-1	-0.831	-0.897	96.505	0.012	0.012	0.000	0.000	0.000	0.000
349	A	463	GLN	0	-0.092	-0.045	97.819	0.000	0.000	0.000	0.000	0.000	0.000
350	A	464	ARG	1	0.943	0.953	94.483	-0.013	-0.013	0.000	0.000	0.000	0.000
351	A	465	GLY	0	0.000	-0.006	93.320	0.000	0.000	0.000	0.000	0.000	0.000
352	A	466	GLY	0	0.022	0.037	91.187	0.000	0.000	0.000	0.000	0.000	0.000
353	A	467	MET	0	0.013	0.001	89.659	0.000	0.000	0.000	0.000	0.000	0.000
354	A	468	GLU	-1	-0.743	-0.846	85.243	0.016	0.016	0.000	0.000	0.000	0.000
355	A	469	ARG	1	0.774	0.876	85.799	-0.014	-0.014	0.000	0.000	0.000	0.000
356	A	470	PHE	0	-0.002	-0.011	87.469	0.000	0.000	0.000	0.000	0.000	0.000
357	A	471	LYS	1	0.849	0.920	79.128	-0.020	-0.020	0.000	0.000	0.000	0.000
358	A	472	HIS	0	-0.026	-0.017	80.531	0.000	0.000	0.000	0.000	0.000	0.000
359	A	473	PHE	0	0.041	0.024	83.032	0.000	0.000	0.000	0.000	0.000	0.000
360	A	474	TYR	0	0.000	-0.027	84.228	0.000	0.000	0.000	0.000	0.000	0.000
361	A	475	ALA	0	0.012	0.007	79.269	0.000	0.000	0.000	0.000	0.000	0.000
362	A	476	ALA	0	0.025	0.019	80.567	0.000	0.000	0.000	0.000	0.000	0.000
363	A	477	PHE	0	0.024	-0.001	82.155	0.000	0.000	0.000	0.000	0.000	0.000
364	A	478	GLN	0	0.026	-0.007	78.041	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	479	ALA	0	-0.003	0.005	78.350	0.000	0.000	0.000	0.000	0.000	0.000
366	A	480	LEU	0	0.010	0.002	79.504	0.000	0.000	0.000	0.000	0.000	0.000
367	A	481	CYS	0	-0.027	-0.001	82.222	0.000	0.000	0.000	0.000	0.000	0.000
368	A	482	TYR	0	0.013	0.004	73.314	0.000	0.000	0.000	0.000	0.000	0.000
369	A	483	ILE	0	0.002	0.001	77.511	0.000	0.000	0.000	0.000	0.000	0.000
370	A	484	PHE	0	-0.005	-0.004	79.323	0.000	0.000	0.000	0.000	0.000	0.000
371	A	485	CYS	0	-0.077	-0.043	79.932	0.000	0.000	0.000	0.000	0.000	0.000
372	A	486	PHE	0	0.008	-0.007	73.519	0.000	0.000	0.000	0.000	0.000	0.000
373	A	487	ARG	1	0.814	0.909	73.264	-0.021	-0.021	0.000	0.000	0.000	0.000
374	A	488	HIS	1	0.809	0.911	80.331	-0.017	-0.017	0.000	0.000	0.000	0.000
375	A	489	ASN	0	0.046	0.008	80.003	0.000	0.000	0.000	0.000	0.000	0.000
376	A	490	ILE	0	-0.034	-0.014	79.490	0.000	0.000	0.000	0.000	0.000	0.000
377	A	491	PHE	0	0.003	-0.012	81.471	0.000	0.000	0.000	0.000	0.000	0.000
378	A	492	ARG	1	0.878	0.955	85.460	-0.014	-0.014	0.000	0.000	0.000	0.000
379	A	493	ASP	-1	-0.822	-0.919	87.014	0.014	0.014	0.000	0.000	0.000	0.000
380	A	494	THR	0	-0.083	-0.076	88.578	0.000	0.000	0.000	0.000	0.000	0.000
381	A	495	ASP	-1	-0.917	-0.924	90.501	0.013	0.013	0.000	0.000	0.000	0.000
382	A	496	GLY	0	-0.031	-0.007	92.473	0.000	0.000	0.000	0.000	0.000	0.000
383	A	497	ASN	0	-0.072	-0.024	93.302	0.000	0.000	0.000	0.000	0.000	0.000
384	A	498	TRP	0	-0.013	-0.016	86.939	0.001	0.001	0.000	0.000	0.000	0.000
385	A	499	GLU	-1	-0.749	-0.868	85.875	0.016	0.016	0.000	0.000	0.000	0.000
386	A	500	CYS	0	-0.096	-0.055	86.745	0.000	0.000	0.000	0.000	0.000	0.000
387	A	501	GLU	-1	-0.766	-0.848	89.500	0.013	0.013	0.000	0.000	0.000	0.000
388	A	502	LEU	0	0.009	0.000	86.115	0.000	0.000	0.000	0.000	0.000	0.000
389	A	503	ASP	-1	-0.870	-0.939	90.715	0.014	0.014	0.000	0.000	0.000	0.000
390	A	504	LYS	1	0.803	0.893	93.705	-0.013	-0.013	0.000	0.000	0.000	0.000
391	A	505	PHE	0	-0.062	-0.036	88.167	0.000	0.000	0.000	0.000	0.000	0.000
392	A	506	PHE	0	0.046	0.005	85.730	0.000	0.000	0.000	0.000	0.000	0.000
393	A	507	GLN	0	0.072	0.038	91.835	0.000	0.000	0.000	0.000	0.000	0.000
394	A	508	ARG	1	0.886	0.934	94.522	-0.014	-0.014	0.000	0.000	0.000	0.000
395	A	509	MET	0	-0.003	0.005	90.318	0.000	0.000	0.000	0.000	0.000	0.000
396	A	510	VAL	0	-0.057	-0.019	91.625	0.000	0.000	0.000	0.000	0.000	0.000
397	A	511	ILE	0	-0.042	-0.023	93.489	0.000	0.000	0.000	0.000	0.000	0.000
398	A	512	SER	0	-0.027	0.002	93.642	0.000	0.000	0.000	0.000	0.000	0.000
399	A	513	LYS	1	0.869	0.905	95.693	-0.012	-0.012	0.000	0.000	0.000	0.000
400	A	514	PHE	0	-0.002	0.003	91.196	0.000	0.000	0.000	0.000	0.000	0.000
401	A	515	ASN	0	0.026	0.015	91.792	0.000	0.000	0.000	0.000	0.000	0.000
402	A	516	PRO	0	0.047	0.016	88.210	0.000	0.000	0.000	0.000	0.000	0.000
403	A	517	LEU	0	0.005	-0.002	87.826	0.000	0.000	0.000	0.000	0.000	0.000
404	A	518	LYS	1	0.771	0.881	89.085	-0.014	-0.014	0.000	0.000	0.000	0.000
405	A	519	PHE	0	-0.041	-0.031	86.828	0.000	0.000	0.000	0.000	0.000	0.000
406	A	520	CYS	0	-0.049	0.001	83.334	0.001	0.001	0.000	0.000	0.000	0.000
407	A	521	ASN	0	0.040	0.013	78.302	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	522	GLU	-1	-0.895	-0.949	81.689	0.016	0.016	0.000	0.000	0.000	0.000
409	A	523	ASN	0	0.008	0.000	79.729	0.000	0.000	0.000	0.000	0.000	0.000
410	A	524	VAL	0	-0.002	0.007	78.727	0.000	0.000	0.000	0.000	0.000	0.000
411	A	525	MET	0	0.013	0.007	81.431	0.000	0.000	0.000	0.000	0.000	0.000
412	A	526	LEU	0	0.053	0.023	84.766	0.000	0.000	0.000	0.000	0.000	0.000
413	A	527	MET	0	-0.079	-0.012	79.470	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	528	PHE	0	0.047	0.004	83.730	0.000	0.000	0.000	0.000	0.000	0.000
415	A	529	ALA	0	-0.001	-0.001	85.444	0.000	0.000	0.000	0.000	0.000	0.000
416	A	530	ARG	1	0.853	0.913	82.710	-0.016	-0.016	0.000	0.000	0.000	0.000
417	A	531	ILE	0	0.043	0.029	82.473	0.000	0.000	0.000	0.000	0.000	0.000
418	A	532	ALA	0	0.014	0.002	87.010	0.000	0.000	0.000	0.000	0.000	0.000
419	A	533	GLN	0	0.022	0.018	89.527	0.000	0.000	0.000	0.000	0.000	0.000
420	A	534	GLN	0	-0.066	-0.038	87.652	0.000	0.000	0.000	0.000	0.000	0.000
421	A	535	GLU	-1	-0.783	-0.875	86.997	0.015	0.015	0.000	0.000	0.000	0.000
422	A	536	SER	0	-0.053	-0.023	90.904	0.000	0.000	0.000	0.000	0.000	0.000
423	A	537	VAL	0	-0.025	0.016	89.763	0.000	0.000	0.000	0.000	0.000	0.000
424	A	538	ALA	0	-0.019	-0.027	91.693	0.000	0.000	0.000	0.000	0.000	0.000
425	A	539	TYR	0	-0.032	-0.025	93.448	0.000	0.000	0.000	0.000	0.000	0.000
426	A	540	CYS	0	0.006	0.006	91.422	0.000	0.000	0.000	0.000	0.000	0.000
427	A	541	PHE	0	0.029	0.006	89.954	0.000	0.000	0.000	0.000	0.000	0.000
428	A	542	SER	0	0.041	0.027	94.343	0.000	0.000	0.000	0.000	0.000	0.000
429	A	543	ILE	0	0.011	0.014	94.188	0.000	0.000	0.000	0.000	0.000	0.000
430	A	544	ILE	0	0.009	0.004	89.759	0.000	0.000	0.000	0.000	0.000	0.000
431	A	545	GLU	-1	-0.844	-0.911	93.012	0.012	0.012	0.000	0.000	0.000	0.000
432	A	546	ASN	0	-0.023	-0.001	95.627	0.000	0.000	0.000	0.000	0.000	0.000
433	A	547	ASN	0	0.002	-0.004	91.757	0.000	0.000	0.000	0.000	0.000	0.000
434	A	548	ASN	0	0.016	0.017	90.306	0.000	0.000	0.000	0.000	0.000	0.000
435	A	549	ASN	0	-0.013	-0.028	93.578	0.000	0.000	0.000	0.000	0.000	0.000
436	A	550	GLU	-1	-0.933	-0.929	94.600	0.013	0.013	0.000	0.000	0.000	0.000
437	A	551	ARG	1	0.928	0.953	88.934	-0.014	-0.014	0.000	0.000	0.000	0.000
438	A	552	LEU	0	-0.036	-0.023	92.762	0.000	0.000	0.000	0.000	0.000	0.000
439	A	553	ARG	1	0.864	0.932	95.068	-0.012	-0.012	0.000	0.000	0.000	0.000
440	A	554	GLY	0	-0.028	0.007	92.739	0.000	0.000	0.000	0.000	0.000	0.000
441	A	575	SER	0	0.102	0.068	93.510	0.000	0.000	0.000	0.000	0.000	0.000
442	A	576	SER	0	-0.056	-0.043	92.095	0.000	0.000	0.000	0.000	0.000	0.000
443	A	577	TRP	0	0.020	-0.002	83.068	0.000	0.000	0.000	0.000	0.000	0.000
444	A	578	SER	0	-0.042	-0.039	85.738	0.000	0.000	0.000	0.000	0.000	0.000
445	A	579	LEU	0	0.035	0.000	84.743	0.000	0.000	0.000	0.000	0.000	0.000
446	A	580	ALA	0	0.017	0.021	80.952	0.000	0.000	0.000	0.000	0.000	0.000
447	A	581	THR	0	0.010	-0.007	80.197	0.000	0.000	0.000	0.000	0.000	0.000
448	A	582	ARG	1	0.827	0.922	80.940	-0.017	-0.017	0.000	0.000	0.000	0.000
449	A	583	GLN	0	0.003	-0.007	77.014	0.000	0.000	0.000	0.000	0.000	0.000
450	A	584	GLN	0	0.033	0.013	75.803	0.000	0.000	0.000	0.000	0.000	0.000
451	A	585	PHE	0	-0.038	-0.024	76.640	0.001	0.001	0.000	0.000	0.000	0.000
452	A	586	ILE	0	0.044	0.026	78.258	0.000	0.000	0.000	0.000	0.000	0.000
453	A	587	ASP	-1	-0.795	-0.873	73.564	0.021	0.021	0.000	0.000	0.000	0.000
454	A	588	LEU	0	-0.093	-0.037	72.643	0.001	0.001	0.000	0.000	0.000	0.000
455	A	589	GLN	0	0.026	0.005	74.373	0.000	0.000	0.000	0.000	0.000	0.000
456	A	590	SER	0	-0.014	-0.026	74.986	0.000	0.000	0.000	0.000	0.000	0.000
457	A	591	TYR	0	-0.055	-0.022	65.413	0.000	0.000	0.000	0.000	0.000	0.000
458	A	592	PHE	0	0.014	0.015	71.257	0.000	0.000	0.000	0.000	0.000	0.000
459	A	593	PRO	0	-0.010	-0.002	67.097	0.000	0.000	0.000	0.000	0.000	0.000
460	A	594	TYR	0	-0.001	-0.005	64.257	0.001	0.001	0.000	0.000	0.000	0.000
461	A	595	ASP	-1	-0.753	-0.840	67.810	0.022	0.022	0.000	0.000	0.000	0.000
462	A	596	PRO	0	-0.074	-0.034	66.508	0.001	0.001	0.000	0.000	0.000	0.000
463	A	597	LEU	0	0.011	0.024	59.059	0.000	0.000	0.000	0.000	0.000	0.000
464	A	598	PHE	0	0.032	-0.006	58.219	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	599	LEU	0	-0.030	-0.001	55.328	0.000	0.000	0.000	0.000	0.000	0.000
466	A	600	LYS	1	0.924	0.957	53.275	-0.036	-0.036	0.000	0.000	0.000	0.000
467	A	601	ASN	0	-0.058	-0.054	51.276	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	602	TYR	0	0.058	0.015	54.833	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	603	LYS	1	0.862	0.925	56.397	-0.028	-0.028	0.000	0.000	0.000	0.000
470	A	604	ILE	0	-0.027	-0.017	56.138	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	605	LEU	0	-0.014	0.004	54.895	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	606	MET	0	-0.004	0.005	58.211	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	607	LYS	1	0.853	0.921	61.459	-0.030	-0.030	0.000	0.000	0.000	0.000
474	A	608	GLU	-1	-0.852	-0.898	62.547	0.027	0.027	0.000	0.000	0.000	0.000
475	A	609	TYR	0	0.007	-0.023	60.304	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	610	TYR	0	-0.054	-0.034	65.159	0.000	0.000	0.000	0.000	0.000	0.000
477	A	611	ILE	0	-0.020	0.025	67.081	0.000	0.000	0.000	0.000	0.000	0.000
478	A	612	GLU	-1	-0.762	-0.905	67.402	0.025	0.025	0.000	0.000	0.000	0.000
479	A	613	TRP	0	0.019	0.000	70.862	0.000	0.000	0.000	0.000	0.000	0.000
480	A	614	SER	0	-0.023	-0.009	72.538	0.000	0.000	0.000	0.000	0.000	0.000
481	A	615	GLU	-1	-0.848	-0.896	70.419	0.022	0.022	0.000	0.000	0.000	0.000
482	A	616	ALA	0	0.009	0.020	74.895	0.000	0.000	0.000	0.000	0.000	0.000
483	A	617	SER	0	-0.065	-0.033	77.417	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:VAL)