FMO DATABASE

FMODB ID: LZ459

Calculation Name: 1VFF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VFF

Chain ID: A

ChEMBL ID:

UniProt ID: O58104

Base Structure: X-ray

Registration Date: 2023-09-20

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	423
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8897609.673903
FMO2-HF: Nuclear repulsion	8723232.117718
FMO2-HF: Total energy	-174377.556185
FMO2-MP2: Total energy	-174894.072614

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:1:MET)

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

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.
-3.93	-0.494	0.128	-1.387	-2.18	0.002

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.003

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	3	LEU	0	-0.014	0.006	3.438	-1.025	1.089	0.018	-1.027	-1.106	0.002
4	A	4	LYS	1	0.886	0.926	4.213	-2.772	-2.351	0.015	-0.074	-0.362	0.000
5	A	5	PHE	0	-0.004	0.015	7.213	-0.067	-0.067	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.008	-0.006	10.824	0.134	0.134	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.814	-0.906	13.483	0.183	0.183	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.058	-0.044	15.272	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.052	-0.007	15.391	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.023	-0.008	17.365	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.026	0.020	13.341	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.051	0.024	19.226	0.016	0.016	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.052	-0.014	22.573	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.038	0.008	25.379	0.013	0.013	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.011	0.008	28.543	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.015	-0.009	32.235	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.038	0.011	35.672	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.063	-0.049	38.838	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.024	0.030	35.701	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.045	0.002	34.528	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.789	-0.836	38.031	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.034	0.028	41.067	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.026	-0.021	44.420	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.065	0.025	43.198	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.902	0.927	47.276	0.025	0.025	0.000	0.000	0.000	0.000
26	A	26	TRP	0	0.033	0.031	48.335	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.042	-0.025	45.368	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.795	-0.925	47.319	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	29	TRP	0	0.021	0.000	43.136	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.074	0.047	47.631	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.032	-0.021	49.389	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.007	-0.024	50.296	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.792	-0.876	45.931	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.034	-0.012	50.524	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.051	-0.011	53.774	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.000	0.015	52.509	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.844	0.953	52.249	0.038	0.038	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.024	-0.041	49.100	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.001	-0.008	46.512	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.025	-0.005	43.926	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.884	0.957	43.927	0.059	0.059	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.039	0.005	46.649	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.029	0.027	44.502	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.792	0.890	44.937	0.038	0.038	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.025	0.013	40.111	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	CYS	0	0.002	0.035	35.771	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.032	0.027	38.948	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.016	-0.010	34.777	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	TRP	0	-0.035	-0.011	39.207	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.859	-0.943	42.083	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.027	-0.003	38.351	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.040	-0.043	36.573	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.930	0.965	35.544	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.846	-0.917	35.229	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.750	-0.837	32.869	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.023	0.008	31.098	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.019	-0.015	30.145	0.007	0.007	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.008	0.019	28.118	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.017	-0.005	26.639	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.025	0.010	25.360	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.088	-0.038	24.658	0.008	0.008	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.035	-0.014	23.098	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.001	0.006	20.641	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.048	-0.029	20.644	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.063	0.038	19.351	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.003	-0.004	22.535	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.028	-0.034	24.717	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.757	0.887	27.598	0.079	0.079	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.053	0.036	29.664	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.040	0.004	33.298	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.008	0.022	36.678	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.746	-0.811	39.961	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	73	TRP	0	0.044	0.009	42.916	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.106	-0.086	45.407	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.849	0.912	43.630	0.029	0.029	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.029	0.015	44.739	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.013	0.004	48.034	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.026	0.032	51.182	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.861	-0.933	52.805	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.816	-0.919	55.098	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.023	0.000	55.513	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.826	0.917	56.381	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.023	0.016	48.476	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.069	-0.044	49.897	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.802	-0.921	49.370	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.857	-0.907	48.595	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.018	-0.026	45.776	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.002	0.007	44.375	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	MET	0	0.014	-0.002	43.906	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.889	0.961	42.601	0.021	0.021	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.014	-0.062	39.205	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.843	0.901	39.031	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.845	-0.890	39.258	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.016	-0.010	35.386	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.011	-0.007	34.873	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.814	-0.884	34.616	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.022	0.000	34.926	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.017	-0.011	30.533	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.020	-0.007	30.281	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.068	-0.054	30.840	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.866	0.934	29.431	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.006	0.006	26.575	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.056	-0.019	25.583	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.013	-0.026	24.528	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.003	-0.001	27.102	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.036	-0.011	26.969	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.016	0.011	30.265	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.041	-0.025	33.501	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.015	0.007	35.439	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.008	0.007	38.570	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.071	0.014	33.343	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.026	-0.006	36.526	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.057	-0.030	41.462	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.000	-0.004	43.914	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.055	0.036	46.870	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.019	-0.007	49.923	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	TRP	0	-0.069	-0.042	52.138	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.041	0.040	48.483	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.010	-0.010	49.006	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.912	0.968	52.703	0.022	0.022	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.879	0.966	55.622	0.018	0.018	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.049	-0.020	54.780	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.056	0.022	50.855	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.056	0.018	45.351	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.070	-0.021	49.631	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.842	0.910	52.028	0.022	0.022	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.775	-0.878	52.313	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.837	-0.929	53.313	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.081	-0.060	52.810	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.008	-0.008	48.599	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	LYS	1	1.004	1.014	50.415	0.013	0.013	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.032	-0.021	51.836	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	TRP	0	-0.034	-0.025	41.413	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.923	-0.959	47.395	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.848	0.925	48.767	0.014	0.014	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.090	-0.051	41.796	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.041	0.008	42.421	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.930	-0.964	44.901	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.822	0.909	46.687	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.021	-0.029	41.113	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.013	0.002	41.844	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.864	-0.914	42.266	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.056	-0.009	41.174	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.015	-0.001	37.129	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.820	-0.886	37.664	0.015	0.015	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.861	0.907	35.820	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.006	0.009	32.539	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.893	0.929	30.643	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.022	0.006	26.479	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.050	0.027	31.127	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.001	0.001	32.295	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.017	-0.027	34.326	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.010	-0.024	36.780	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.025	0.015	33.289	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.830	-0.892	32.517	-0.087	-0.087	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.053	0.027	35.928	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.030	-0.018	37.773	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.013	0.017	35.823	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.068	0.039	39.103	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.022	-0.010	41.840	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.014	-0.011	39.681	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.027	0.000	40.678	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.043	0.044	43.892	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.041	-0.037	46.530	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.035	-0.006	44.753	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.026	-0.033	44.387	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.055	-0.017	47.730	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.015	-0.019	42.392	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	TRP	0	0.082	0.031	38.313	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.055	0.038	46.049	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.038	-0.014	47.189	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.012	-0.013	48.795	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.054	-0.019	50.649	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.976	0.988	50.217	0.038	0.038	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.035	-0.024	51.293	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.101	0.047	49.865	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.009	-0.002	50.615	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.910	0.968	52.254	0.031	0.031	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.078	0.040	46.963	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.039	0.000	44.615	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.911	0.965	48.006	0.028	0.028	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.023	0.019	45.866	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.021	0.009	43.672	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.001	-0.003	44.376	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ASN	0	0.012	-0.005	46.489	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.004	0.010	42.426	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.009	0.013	40.267	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.799	0.885	43.084	0.024	0.024	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.016	0.013	44.364	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	HIS	0	0.006	0.019	36.508	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.014	0.003	41.418	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.016	0.006	43.234	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.006	-0.002	41.000	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.043	-0.053	36.118	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.955	-0.977	40.688	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.004	-0.003	43.915	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.034	-0.001	39.444	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	HIS	1	0.860	0.912	35.759	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.000	0.010	38.294	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.809	0.920	37.444	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.028	-0.011	35.337	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.951	0.982	28.458	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.021	0.005	33.187	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.056	0.031	32.037	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.056	-0.032	32.446	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.002	0.013	30.391	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.787	0.880	31.049	0.078	0.078	0.000	0.000	0.000	0.000
208	A	208	ASN	0	-0.009	-0.009	30.602	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.016	-0.008	28.705	0.008	0.008	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.023	0.032	28.763	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.041	-0.025	26.420	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.040	-0.007	29.773	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.006	0.005	29.688	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	PRO	0	0.011	0.002	33.779	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.026	-0.025	36.040	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.020	-0.009	37.982	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.738	-0.864	36.285	-0.090	-0.090	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.803	0.902	38.556	0.071	0.071	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.797	-0.914	40.215	-0.065	-0.065	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.915	0.961	42.343	0.051	0.051	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.779	-0.889	40.579	-0.066	-0.066	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.843	0.928	34.485	0.081	0.081	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.895	0.918	39.132	0.056	0.056	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.056	-0.016	41.769	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.036	0.019	36.407	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.770	-0.869	37.187	-0.063	-0.063	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.851	0.928	38.324	0.050	0.050	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.011	0.004	38.892	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.737	-0.850	33.392	-0.090	-0.090	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.010	-0.022	36.370	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.081	-0.032	38.243	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.007	-0.009	34.754	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	ASN	0	0.007	-0.003	33.181	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	TRP	0	0.014	-0.012	29.987	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	HIS	0	0.018	0.001	36.384	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.029	-0.023	37.494	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.036	0.021	32.575	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.809	-0.882	36.276	-0.044	-0.044	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.065	-0.033	38.132	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.033	0.010	36.259	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	TRP	0	0.040	0.021	33.348	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	SER	0	0.012	0.007	39.707	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.065	0.036	42.379	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.801	0.885	44.455	0.021	0.021	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.053	0.028	42.334	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.883	0.956	45.753	0.041	0.041	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.016	-0.003	46.783	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.092	-0.046	49.505	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.057	0.024	52.038	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.974	0.990	53.000	0.023	0.023	0.000	0.000	0.000	0.000
251	A	251	THR	0	0.020	0.010	48.530	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.013	0.002	48.801	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.924	0.951	49.025	0.020	0.020	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.020	0.001	44.275	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	PRO	0	0.030	0.014	46.959	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.054	-0.020	43.022	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	SER	0	0.011	0.014	41.282	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.744	-0.859	35.120	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.026	-0.016	33.782	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.780	-0.859	32.090	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	261	PHE	0	-0.053	-0.022	27.546	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.018	-0.005	27.910	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.022	0.008	26.988	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.026	-0.017	25.011	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	ASN	0	0.001	0.002	26.079	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.058	-0.056	23.710	0.013	0.013	0.000	0.000	0.000	0.000
267	A	267	TYR	0	0.010	-0.018	25.944	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.009	-0.009	26.938	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.025	0.019	28.498	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.052	-0.044	30.321	0.007	0.007	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.799	-0.872	34.091	-0.104	-0.104	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.046	-0.032	36.151	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.864	0.930	39.371	0.059	0.059	0.000	0.000	0.000	0.000
274	A	274	HIS	0	0.065	0.008	42.527	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.091	-0.053	45.571	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	TRP	0	0.103	0.035	48.780	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	0.011	0.016	51.237	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	PRO	0	0.043	0.020	50.958	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.019	-0.015	51.420	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.872	0.934	47.529	0.052	0.052	0.000	0.000	0.000	0.000
281	A	281	PHE	0	0.012	0.001	45.412	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.035	-0.011	47.294	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	PHE	0	0.008	0.000	42.167	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.812	-0.876	44.029	-0.055	-0.055	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.005	-0.002	38.327	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.859	0.934	37.971	0.092	0.092	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.052	0.021	34.447	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.024	-0.001	31.328	0.003	0.003	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.868	-0.901	31.890	-0.137	-0.137	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.047	-0.031	26.068	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	SER	0	0.032	0.011	25.661	-0.013	-0.013	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.866	-0.927	27.364	-0.150	-0.150	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.818	0.915	24.820	0.210	0.210	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.829	0.908	27.831	0.133	0.133	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.011	-0.004	28.761	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	GLN	0	0.015	-0.011	30.220	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	MET	0	-0.044	-0.005	33.128	0.005	0.005	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.007	-0.002	33.994	0.004	0.004	0.000	0.000	0.000	0.000
299	A	299	TRP	0	-0.022	-0.027	30.066	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	300	SER	0	0.066	0.019	28.223	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	301	VAL	0	0.003	0.019	22.504	0.003	0.003	0.000	0.000	0.000	0.000
302	A	302	TYR	0	0.032	-0.002	23.407	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	303	PRO	0	0.082	0.053	18.656	0.021	0.021	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.960	0.990	19.662	0.269	0.269	0.000	0.000	0.000	0.000
305	A	305	GLY	0	-0.007	-0.019	20.600	0.019	0.019	0.000	0.000	0.000	0.000
306	A	306	ILE	0	0.023	0.017	19.296	0.024	0.024	0.000	0.000	0.000	0.000
307	A	307	TYR	0	-0.058	-0.048	17.622	0.030	0.030	0.000	0.000	0.000	0.000
308	A	308	MET	0	-0.022	-0.004	20.429	0.028	0.028	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.011	0.004	23.982	0.019	0.019	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.030	0.010	19.500	0.018	0.018	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.963	0.990	21.877	0.132	0.132	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.828	0.912	24.262	0.120	0.120	0.000	0.000	0.000	0.000
313	A	313	ALA	0	0.024	0.014	26.454	0.011	0.011	0.000	0.000	0.000	0.000
314	A	314	SER	0	-0.041	-0.032	24.395	0.012	0.012	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.861	0.937	26.456	0.075	0.075	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.037	-0.054	29.896	0.003	0.003	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.018	0.032	28.245	0.006	0.006	0.000	0.000	0.000	0.000
318	A	318	ARG	1	0.784	0.879	28.246	0.024	0.024	0.000	0.000	0.000	0.000
319	A	319	PRO	0	0.023	0.023	24.560	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.033	-0.025	22.614	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	321	TYR	0	0.023	0.013	22.460	0.003	0.003	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.008	0.008	19.767	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	THR	0	-0.006	-0.015	23.333	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.769	-0.860	26.312	-0.084	-0.084	0.000	0.000	0.000	0.000
325	A	325	ASN	0	0.011	-0.001	21.753	-0.027	-0.027	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.030	0.023	24.239	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	327	ILE	0	0.002	0.000	24.098	0.006	0.006	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.000	0.022	26.780	0.003	0.003	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.031	-0.053	26.477	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.058	0.025	29.393	0.002	0.002	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.777	-0.860	25.144	-0.206	-0.206	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.700	-0.832	23.756	-0.201	-0.201	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.727	-0.802	19.257	-0.322	-0.322	0.000	0.000	0.000	0.000
334	A	334	TRP	0	-0.017	-0.022	20.554	-0.031	-0.031	0.000	0.000	0.000	0.000
335	A	335	ARG	1	0.799	0.904	21.876	0.157	0.157	0.000	0.000	0.000	0.000
336	A	336	VAL	0	-0.005	-0.005	16.604	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	337	GLU	-1	-0.866	-0.934	16.917	-0.415	-0.415	0.000	0.000	0.000	0.000
338	A	338	PHE	0	-0.006	0.004	17.291	-0.038	-0.038	0.000	0.000	0.000	0.000
339	A	339	ILE	0	0.003	0.005	16.991	-0.012	-0.012	0.000	0.000	0.000	0.000
340	A	340	ILE	0	0.011	0.012	12.088	-0.020	-0.020	0.000	0.000	0.000	0.000
341	A	341	GLN	0	-0.011	-0.012	13.970	-0.023	-0.023	0.000	0.000	0.000	0.000
342	A	342	HIS	0	-0.084	-0.060	15.654	0.038	0.038	0.000	0.000	0.000	0.000
343	A	343	LEU	0	0.014	0.005	13.594	0.019	0.019	0.000	0.000	0.000	0.000
344	A	344	GLN	0	0.010	0.019	10.229	0.103	0.103	0.000	0.000	0.000	0.000
345	A	345	TYR	0	-0.031	-0.028	12.725	0.068	0.068	0.000	0.000	0.000	0.000
346	A	346	VAL	0	-0.040	-0.029	15.677	0.054	0.054	0.000	0.000	0.000	0.000
347	A	347	HIS	1	0.795	0.868	8.481	0.466	0.466	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.897	0.932	12.626	0.362	0.362	0.000	0.000	0.000	0.000
349	A	349	ALA	0	-0.042	-0.026	13.655	0.058	0.058	0.000	0.000	0.000	0.000
350	A	350	ILE	0	-0.022	0.004	13.042	0.040	0.040	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.779	-0.885	9.627	-0.300	-0.300	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.864	-0.882	13.426	-0.194	-0.194	0.000	0.000	0.000	0.000
353	A	353	GLY	0	0.009	0.008	16.619	0.017	0.017	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.071	-0.037	18.503	0.014	0.014	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.761	-0.838	18.849	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	356	VAL	0	-0.032	-0.029	17.861	0.001	0.001	0.000	0.000	0.000	0.000
357	A	357	ARG	1	0.823	0.866	18.081	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.031	0.006	19.129	0.019	0.019	0.000	0.000	0.000	0.000
359	A	359	TYR	0	-0.065	-0.051	18.508	-0.020	-0.020	0.000	0.000	0.000	0.000
360	A	360	PHE	0	-0.037	-0.012	20.453	0.010	0.010	0.000	0.000	0.000	0.000
361	A	361	TYR	0	0.032	0.015	21.964	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	362	TRP	0	-0.077	-0.054	23.677	0.019	0.019	0.000	0.000	0.000	0.000
363	A	363	SER	0	-0.018	0.001	27.326	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	364	PHE	0	0.038	0.009	27.029	-0.011	-0.011	0.000	0.000	0.000	0.000
365	A	365	MET	0	-0.017	-0.005	28.228	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	366	ASP	-1	-0.690	-0.806	30.856	-0.107	-0.107	0.000	0.000	0.000	0.000
367	A	367	ASN	0	-0.038	-0.045	32.787	0.011	0.011	0.000	0.000	0.000	0.000
368	A	368	TYR	0	-0.057	-0.038	36.050	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.807	-0.891	33.892	-0.088	-0.088	0.000	0.000	0.000	0.000
370	A	370	TRP	0	0.007	-0.018	36.775	0.004	0.004	0.000	0.000	0.000	0.000
371	A	371	LYS	1	0.707	0.877	40.693	0.057	0.057	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.751	-0.854	39.180	-0.066	-0.066	0.000	0.000	0.000	0.000
373	A	373	GLY	0	-0.017	0.000	40.982	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	374	PHE	0	0.009	-0.005	38.698	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	375	GLY	0	0.000	0.024	38.160	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	PRO	0	-0.006	-0.016	34.182	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	377	ARG	1	0.813	0.903	31.973	0.091	0.091	0.000	0.000	0.000	0.000
378	A	378	PHE	0	0.041	0.003	28.504	-0.011	-0.011	0.000	0.000	0.000	0.000
379	A	379	GLY	0	-0.013	0.018	27.798	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	380	LEU	0	-0.006	0.020	22.595	-0.007	-0.007	0.000	0.000	0.000	0.000
381	A	381	VAL	0	-0.019	-0.012	25.970	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	GLU	-1	-0.833	-0.897	28.938	-0.096	-0.096	0.000	0.000	0.000	0.000
383	A	383	VAL	0	-0.030	-0.026	31.719	0.007	0.007	0.000	0.000	0.000	0.000
384	A	384	ASP	-1	-0.805	-0.875	35.304	-0.057	-0.057	0.000	0.000	0.000	0.000
385	A	385	TYR	0	-0.052	-0.055	36.592	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	GLN	0	-0.022	-0.001	41.575	0.002	0.002	0.000	0.000	0.000	0.000
387	A	387	THR	0	0.001	-0.012	40.861	0.003	0.003	0.000	0.000	0.000	0.000
388	A	388	PHE	0	0.003	-0.008	39.938	0.003	0.003	0.000	0.000	0.000	0.000
389	A	389	GLU	-1	-0.764	-0.838	36.749	-0.049	-0.049	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.735	0.818	32.299	0.046	0.046	0.000	0.000	0.000	0.000
391	A	391	ARG	1	0.805	0.852	31.486	0.066	0.066	0.000	0.000	0.000	0.000
392	A	392	PRO	0	-0.013	-0.009	26.515	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	393	ARG	1	0.770	0.865	25.580	0.123	0.123	0.000	0.000	0.000	0.000
394	A	394	LYS	1	0.853	0.901	18.234	0.294	0.294	0.000	0.000	0.000	0.000
395	A	395	SER	0	-0.006	-0.047	20.284	-0.010	-0.010	0.000	0.000	0.000	0.000
396	A	396	ALA	0	-0.009	0.009	20.526	-0.013	-0.013	0.000	0.000	0.000	0.000
397	A	397	TYR	0	0.042	0.019	20.337	0.012	0.012	0.000	0.000	0.000	0.000
398	A	398	VAL	0	-0.012	-0.001	14.857	0.002	0.002	0.000	0.000	0.000	0.000
399	A	399	TYR	0	-0.019	-0.028	15.996	-0.028	-0.028	0.000	0.000	0.000	0.000
400	A	400	GLY	0	0.045	0.025	17.608	0.017	0.017	0.000	0.000	0.000	0.000
401	A	401	GLU	-1	-0.850	-0.946	12.676	-0.019	-0.019	0.000	0.000	0.000	0.000
402	A	402	ILE	0	-0.022	0.019	12.359	0.036	0.036	0.000	0.000	0.000	0.000
403	A	403	ALA	0	-0.015	-0.010	14.057	0.054	0.054	0.000	0.000	0.000	0.000
404	A	404	ARG	1	0.854	0.938	16.274	0.071	0.071	0.000	0.000	0.000	0.000
405	A	405	SER	0	-0.050	-0.046	11.341	0.037	0.037	0.000	0.000	0.000	0.000
406	A	406	LYS	1	0.842	0.937	11.810	0.035	0.035	0.000	0.000	0.000	0.000
407	A	407	GLU	-1	-0.802	-0.890	7.113	0.837	0.837	0.000	0.000	0.000	0.000
408	A	408	ILE	0	-0.012	0.009	8.597	0.069	0.069	0.000	0.000	0.000	0.000
409	A	409	LYS	1	0.895	0.921	6.426	-0.532	-0.532	0.000	0.000	0.000	0.000
410	A	410	ASP	-1	-0.824	-0.915	2.731	-2.818	-2.018	0.096	-0.279	-0.618	0.000
411	A	411	GLU	-1	-0.844	-0.915	4.771	-0.204	-0.103	-0.001	-0.007	-0.094	0.000
412	A	412	LEU	0	-0.004	0.003	8.227	0.161	0.161	0.000	0.000	0.000	0.000
413	A	413	LEU	0	0.008	0.001	5.995	0.246	0.246	0.000	0.000	0.000	0.000
414	A	414	LYS	1	0.926	0.960	8.016	0.923	0.923	0.000	0.000	0.000	0.000
415	A	415	ARG	1	0.781	0.883	9.611	0.724	0.724	0.000	0.000	0.000	0.000
416	A	416	TYR	0	-0.046	-0.063	12.205	0.124	0.124	0.000	0.000	0.000	0.000
417	A	417	GLY	0	0.011	0.017	11.035	0.075	0.075	0.000	0.000	0.000	0.000
418	A	418	LEU	0	-0.039	-0.021	12.101	0.071	0.071	0.000	0.000	0.000	0.000
419	A	419	PRO	0	0.016	0.012	11.310	-0.139	-0.139	0.000	0.000	0.000	0.000
420	A	420	GLU	-1	-0.829	-0.917	11.575	-0.536	-0.536	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.054	-0.038	11.827	-0.028	-0.028	0.000	0.000	0.000	0.000
422	A	422	GLN	0	-0.014	0.008	6.021	0.087	0.087	0.000	0.000	0.000	0.000
423	A	423	LEU	0	0.006	0.007	7.586	-0.332	-0.332	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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