FMO DATABASE

FMODB ID: YZ112

Calculation Name: 2JAN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JAN

Chain ID: A

ChEMBL ID:

UniProt ID: P9WFT1

Base Structure: X-ray

Registration Date: 2023-06-22

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	419
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6674111.888873
FMO2-HF: Nuclear repulsion	6515103.448717
FMO2-HF: Total energy	-159008.440156
FMO2-MP2: Total energy	-159480.007161

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:5:ILE)

Summations of interaction energy for fragment #1(A:5:ILE)

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.
-12.886	-1.01	10.912	-6.593	-16.194	-0.034

Interaction energy analysis for fragmet #1(A:5:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.010

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	7	ASP	-1	-0.845	-0.929	2.702	-5.544	-1.457	0.261	-1.958	-2.390	-0.010
4	A	8	GLU	-1	-0.813	-0.892	2.318	-1.214	0.011	1.418	-0.887	-1.756	0.002
5	A	9	LEU	0	-0.004	-0.006	3.047	-0.394	0.786	0.083	-0.271	-0.992	0.000
6	A	10	SER	0	-0.025	-0.001	5.328	0.256	0.364	-0.001	-0.006	-0.101	0.000
7	A	11	TRP	0	-0.020	-0.013	6.955	0.242	0.242	0.000	0.000	0.000	0.000
8	A	12	ARG	1	0.775	0.874	6.532	0.602	0.602	0.000	0.000	0.000	0.000
9	A	13	GLY	0	-0.007	0.008	9.723	0.078	0.078	0.000	0.000	0.000	0.000
10	A	14	LEU	0	-0.042	-0.037	6.638	0.050	0.050	0.000	0.000	0.000	0.000
11	A	15	ILE	0	0.014	0.005	6.708	0.040	0.040	0.000	0.000	0.000	0.000
12	A	16	ALA	0	-0.042	-0.012	9.829	0.016	0.016	0.000	0.000	0.000	0.000
13	A	17	GLN	0	-0.002	-0.010	12.550	0.015	0.015	0.000	0.000	0.000	0.000
14	A	18	SER	0	-0.018	-0.010	10.445	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	19	THR	0	0.001	0.003	11.125	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.811	-0.888	11.849	0.455	0.455	0.000	0.000	0.000	0.000
17	A	21	LEU	0	0.012	0.005	7.488	0.062	0.062	0.000	0.000	0.000	0.000
18	A	22	ASP	-1	-0.875	-0.927	8.206	0.807	0.807	0.000	0.000	0.000	0.000
19	A	23	THR	0	-0.073	-0.067	9.957	0.104	0.104	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.022	-0.005	5.394	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.017	0.011	5.401	0.449	0.449	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.016	-0.015	6.473	0.064	0.064	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.833	-0.885	7.649	0.384	0.384	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.036	-0.028	2.830	-0.552	-0.162	0.243	-0.148	-0.485	0.000
25	A	29	GLN	0	0.025	-0.004	4.412	-0.307	-0.052	-0.001	-0.015	-0.238	0.000
26	A	30	ARG	1	0.796	0.903	6.855	-0.762	-0.762	0.000	0.000	0.000	0.000
27	A	31	GLY	0	0.001	-0.002	8.072	-0.138	-0.138	0.000	0.000	0.000	0.000
28	A	32	PRO	0	-0.014	0.003	7.195	0.105	0.105	0.000	0.000	0.000	0.000
29	A	33	MET	0	0.007	0.013	3.556	-0.204	0.017	0.009	-0.041	-0.189	0.000
30	A	34	THR	0	0.002	0.017	7.807	-0.122	-0.122	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.008	-0.009	5.831	0.068	0.068	0.000	0.000	0.000	0.000
32	A	36	TYR	0	-0.001	-0.022	9.303	-0.051	-0.051	0.000	0.000	0.000	0.000
33	A	37	ALA	0	0.016	0.012	11.593	0.014	0.014	0.000	0.000	0.000	0.000
34	A	38	GLY	0	0.013	0.016	13.443	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	39	PHE	0	-0.040	-0.032	13.617	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.823	-0.897	19.224	0.004	0.004	0.000	0.000	0.000	0.000
37	A	41	PRO	0	-0.050	-0.008	21.495	0.000	0.000	0.000	0.000	0.000	0.000
38	A	42	THR	0	0.009	-0.014	24.053	0.000	0.000	0.000	0.000	0.000	0.000
39	A	43	ALA	0	0.016	0.021	26.583	0.001	0.001	0.000	0.000	0.000	0.000
40	A	44	PRO	0	0.033	0.019	25.880	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	45	SER	0	-0.017	-0.025	23.690	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	46	LEU	0	0.018	0.020	17.292	0.002	0.002	0.000	0.000	0.000	0.000
43	A	47	HIS	0	0.011	-0.007	20.149	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	48	ALA	0	0.039	0.027	19.054	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.049	-0.021	17.878	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	50	HIS	0	0.010	-0.002	15.981	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	51	LEU	0	0.014	0.022	14.032	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	52	VAL	0	0.043	0.024	10.110	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	53	PRO	0	0.012	0.010	9.405	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	54	LEU	0	0.035	0.034	9.042	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	55	LEU	0	0.024	0.009	8.835	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.041	-0.027	4.892	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.016	-0.011	4.389	-0.266	-0.155	-0.001	-0.011	-0.099	0.000
54	A	58	ARG	1	0.811	0.892	6.253	0.123	0.123	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.772	0.874	2.451	-0.301	0.056	0.903	-0.249	-1.011	0.001
56	A	60	PHE	0	0.023	-0.008	2.311	-4.149	-1.613	5.518	-2.365	-5.689	-0.018
57	A	61	GLN	0	-0.017	-0.011	3.336	0.385	-0.045	0.019	0.682	-0.270	-0.001
58	A	62	ARG	1	0.893	0.956	5.475	0.313	0.313	0.000	0.000	0.000	0.000
59	A	63	ALA	0	-0.030	-0.009	2.353	-0.964	-0.489	2.313	-0.888	-1.900	-0.004
60	A	64	GLY	0	0.005	0.004	4.317	-0.099	0.094	-0.001	-0.034	-0.158	0.000
61	A	65	HIS	0	-0.030	-0.006	3.226	-1.150	0.018	0.149	-0.402	-0.916	-0.004
62	A	66	ARG	1	0.933	0.962	6.658	-0.072	-0.072	0.000	0.000	0.000	0.000
63	A	67	PRO	0	-0.044	-0.003	8.367	0.050	0.050	0.000	0.000	0.000	0.000
64	A	68	ILE	0	0.006	-0.011	9.764	0.011	0.011	0.000	0.000	0.000	0.000
65	A	69	VAL	0	-0.016	-0.018	13.125	0.001	0.001	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.023	-0.008	15.329	0.003	0.003	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.048	0.022	18.403	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	72	GLY	0	0.008	-0.010	21.300	0.005	0.005	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.023	-0.004	23.221	0.000	0.000	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.027	-0.021	26.640	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	75	THR	0	-0.059	-0.048	24.984	0.002	0.002	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.015	0.013	28.058	0.000	0.000	0.000	0.000	0.000	0.000
73	A	77	MET	0	-0.009	0.001	29.982	0.000	0.000	0.000	0.000	0.000	0.000
74	A	78	ILE	0	-0.038	-0.021	30.771	0.001	0.001	0.000	0.000	0.000	0.000
75	A	79	GLY	0	-0.011	-0.004	32.658	0.001	0.001	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.824	-0.907	33.589	0.000	0.000	0.000	0.000	0.000	0.000
77	A	81	PRO	0	-0.051	-0.032	36.431	0.001	0.001	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.687	0.817	36.935	0.002	0.002	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.851	-0.928	41.329	0.003	0.003	0.000	0.000	0.000	0.000
80	A	84	VAL	0	-0.022	-0.026	43.471	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	85	GLY	0	-0.010	0.009	44.741	0.000	0.000	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.882	-0.910	41.634	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	87	ARG	1	0.935	0.969	37.518	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	88	SER	0	-0.059	-0.061	39.617	0.000	0.000	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.067	-0.023	40.905	0.000	0.000	0.000	0.000	0.000	0.000
86	A	90	ASN	0	0.014	0.002	36.269	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.758	-0.856	34.777	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	92	ALA	0	-0.035	-0.016	33.693	0.000	0.000	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.908	-0.940	32.969	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	94	THR	0	0.017	-0.009	32.616	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	95	VAL	0	0.008	0.008	28.206	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	96	ALA	0	0.018	0.023	28.111	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.816	-0.889	28.112	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	98	TRP	0	-0.027	-0.022	24.197	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	99	THR	0	-0.046	-0.046	23.239	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	100	GLU	-1	-0.825	-0.888	23.353	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.812	0.889	24.335	0.020	0.020	0.000	0.000	0.000	0.000
98	A	102	ILE	0	-0.033	-0.010	19.714	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	103	ARG	1	0.875	0.925	19.844	0.019	0.019	0.000	0.000	0.000	0.000
100	A	104	GLY	0	0.051	0.028	19.835	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	105	GLN	0	-0.026	-0.024	19.854	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.011	-0.018	14.882	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.900	-0.947	15.372	-0.069	-0.069	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.777	0.899	16.912	0.077	0.077	0.000	0.000	0.000	0.000
105	A	109	PHE	0	-0.050	-0.039	12.144	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	110	VAL	0	-0.049	-0.031	9.954	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.819	-0.876	12.008	-0.157	-0.157	0.000	0.000	0.000	0.000
108	A	112	PHE	0	0.005	-0.005	14.095	0.003	0.003	0.000	0.000	0.000	0.000
109	A	113	ASP	-1	-0.878	-0.943	15.888	-0.086	-0.086	0.000	0.000	0.000	0.000
110	A	114	ASP	-1	-0.912	-0.964	17.600	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	115	SER	0	0.000	0.012	14.994	0.004	0.004	0.000	0.000	0.000	0.000
112	A	116	PRO	0	-0.062	-0.034	13.364	0.006	0.006	0.000	0.000	0.000	0.000
113	A	117	MET	0	-0.011	-0.015	9.924	0.002	0.002	0.000	0.000	0.000	0.000
114	A	118	GLY	0	0.036	0.037	11.650	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	119	ALA	0	-0.011	-0.001	12.678	0.016	0.016	0.000	0.000	0.000	0.000
116	A	120	ILE	0	-0.027	-0.019	13.906	0.010	0.010	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.008	0.001	15.988	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.760	-0.838	18.655	0.030	0.030	0.000	0.000	0.000	0.000
119	A	123	ASN	0	0.029	-0.003	20.818	0.001	0.001	0.000	0.000	0.000	0.000
120	A	124	ASN	0	0.051	0.021	22.788	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	125	LEU	0	0.003	-0.001	24.252	0.004	0.004	0.000	0.000	0.000	0.000
122	A	126	GLU	-1	-0.870	-0.914	24.109	0.014	0.014	0.000	0.000	0.000	0.000
123	A	127	TRP	0	-0.052	-0.043	20.781	0.004	0.004	0.000	0.000	0.000	0.000
124	A	128	THR	0	-0.037	-0.029	26.640	0.001	0.001	0.000	0.000	0.000	0.000
125	A	129	GLY	0	-0.002	0.005	29.274	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	130	SER	0	-0.034	-0.018	31.525	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.073	-0.017	29.812	0.001	0.001	0.000	0.000	0.000	0.000
128	A	132	SER	0	0.011	-0.029	32.948	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.043	-0.002	35.541	0.002	0.002	0.000	0.000	0.000	0.000
130	A	134	ILE	0	-0.004	-0.003	37.348	0.002	0.002	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.824	-0.876	33.796	0.032	0.032	0.000	0.000	0.000	0.000
132	A	136	PHE	0	0.036	0.025	30.394	0.003	0.003	0.000	0.000	0.000	0.000
133	A	137	LEU	0	0.017	0.001	33.360	0.003	0.003	0.000	0.000	0.000	0.000
134	A	138	ARG	1	0.767	0.859	34.677	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	139	ASP	-1	-0.777	-0.866	31.307	0.046	0.046	0.000	0.000	0.000	0.000
136	A	140	ILE	0	-0.023	-0.012	28.191	0.006	0.006	0.000	0.000	0.000	0.000
137	A	141	GLY	0	0.028	0.005	30.659	0.002	0.002	0.000	0.000	0.000	0.000
138	A	142	LYS	1	0.865	0.926	33.248	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	143	HIS	0	-0.027	0.007	28.194	0.004	0.004	0.000	0.000	0.000	0.000
140	A	144	PHE	0	0.017	0.000	25.668	0.005	0.005	0.000	0.000	0.000	0.000
141	A	145	SER	0	0.024	0.021	30.951	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	146	VAL	0	0.107	0.034	32.738	0.001	0.001	0.000	0.000	0.000	0.000
143	A	147	ASN	0	0.026	0.008	34.500	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	148	VAL	0	-0.001	0.001	28.857	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	149	MET	0	-0.042	-0.013	29.928	0.001	0.001	0.000	0.000	0.000	0.000
146	A	150	LEU	0	0.006	-0.002	31.012	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	151	ALA	0	-0.009	0.002	31.476	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	152	ARG	1	0.860	0.935	24.024	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	153	ASP	-1	-0.748	-0.854	28.011	0.017	0.017	0.000	0.000	0.000	0.000
150	A	154	THR	0	0.003	-0.009	25.567	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	155	ILE	0	-0.038	-0.006	28.588	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	156	ARG	1	0.896	0.944	31.359	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.855	0.895	28.298	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	158	ARG	1	0.827	0.906	31.104	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	159	LEU	0	-0.001	0.013	34.226	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	160	ALA	0	0.006	0.009	36.788	0.000	0.000	0.000	0.000	0.000	0.000
157	A	161	GLY	0	-0.015	-0.009	39.312	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.935	-0.976	42.395	0.006	0.006	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.043	0.003	39.191	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	ILE	0	-0.043	-0.033	34.084	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	165	SER	0	0.009	-0.019	36.169	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	TYR	0	0.037	-0.007	35.897	0.002	0.002	0.000	0.000	0.000	0.000
163	A	167	THR	0	0.035	0.026	33.694	0.003	0.003	0.000	0.000	0.000	0.000
164	A	168	GLU	-1	-0.746	-0.833	31.918	0.012	0.012	0.000	0.000	0.000	0.000
165	A	169	PHE	0	-0.062	-0.031	30.844	0.003	0.003	0.000	0.000	0.000	0.000
166	A	170	SER	0	-0.009	-0.020	31.014	0.004	0.004	0.000	0.000	0.000	0.000
167	A	171	TYR	0	0.021	0.011	27.404	0.004	0.004	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.071	-0.022	24.439	0.003	0.003	0.000	0.000	0.000	0.000
169	A	173	LEU	0	-0.002	-0.011	25.330	0.006	0.006	0.000	0.000	0.000	0.000
170	A	174	LEU	0	0.013	0.013	26.327	0.005	0.005	0.000	0.000	0.000	0.000
171	A	175	GLN	0	0.033	0.020	20.706	0.005	0.005	0.000	0.000	0.000	0.000
172	A	176	ALA	0	-0.019	-0.007	21.239	0.007	0.007	0.000	0.000	0.000	0.000
173	A	177	ASN	0	-0.003	-0.023	21.886	0.012	0.012	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.769	-0.869	20.518	0.041	0.041	0.000	0.000	0.000	0.000
175	A	179	TYR	0	-0.019	-0.022	13.091	0.000	0.000	0.000	0.000	0.000	0.000
176	A	180	VAL	0	-0.012	-0.015	18.649	0.010	0.010	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.788	-0.868	21.125	0.064	0.064	0.000	0.000	0.000	0.000
178	A	182	LEU	0	0.048	0.025	16.258	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	183	HIS	0	-0.112	-0.060	15.617	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	184	ARG	1	0.817	0.882	17.709	-0.066	-0.066	0.000	0.000	0.000	0.000
181	A	185	ARG	1	0.795	0.886	20.255	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	186	HIS	1	0.780	0.855	16.051	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	187	GLY	0	0.056	0.045	15.197	0.002	0.002	0.000	0.000	0.000	0.000
184	A	188	CYS	0	-0.066	-0.014	12.637	0.024	0.024	0.000	0.000	0.000	0.000
185	A	189	THR	0	-0.010	-0.026	9.275	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.009	0.012	6.325	0.053	0.053	0.000	0.000	0.000	0.000
187	A	191	GLN	0	0.052	0.041	10.393	-0.047	-0.047	0.000	0.000	0.000	0.000
188	A	192	ILE	0	-0.032	-0.026	7.337	0.023	0.023	0.000	0.000	0.000	0.000
189	A	193	GLY	0	0.036	0.005	11.083	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	194	GLY	0	0.023	0.019	12.778	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	195	ALA	0	0.014	-0.007	15.234	0.016	0.016	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.874	-0.932	16.491	0.003	0.003	0.000	0.000	0.000	0.000
193	A	197	GLN	0	0.009	-0.006	16.987	0.014	0.014	0.000	0.000	0.000	0.000
194	A	198	TRP	0	0.079	0.052	13.831	0.009	0.009	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.008	0.002	17.574	0.011	0.011	0.000	0.000	0.000	0.000
196	A	200	ASN	0	-0.094	-0.059	19.864	0.003	0.003	0.000	0.000	0.000	0.000
197	A	201	ILE	0	0.095	0.057	14.077	0.007	0.007	0.000	0.000	0.000	0.000
198	A	202	ILE	0	-0.005	0.001	16.731	0.016	0.016	0.000	0.000	0.000	0.000
199	A	203	ALA	0	-0.050	-0.023	18.569	0.004	0.004	0.000	0.000	0.000	0.000
200	A	204	GLY	0	0.068	0.037	19.366	0.000	0.000	0.000	0.000	0.000	0.000
201	A	205	VAL	0	-0.019	0.002	15.211	0.003	0.003	0.000	0.000	0.000	0.000
202	A	206	ARG	1	0.825	0.913	17.977	-0.075	-0.075	0.000	0.000	0.000	0.000
203	A	207	LEU	0	0.024	0.010	21.474	0.000	0.000	0.000	0.000	0.000	0.000
204	A	208	VAL	0	0.016	0.012	17.952	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.877	0.958	16.917	-0.196	-0.196	0.000	0.000	0.000	0.000
206	A	210	GLN	0	-0.071	-0.035	21.845	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.849	0.921	24.808	-0.068	-0.068	0.000	0.000	0.000	0.000
208	A	212	LEU	0	-0.005	-0.007	21.594	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	213	GLY	0	-0.006	0.024	23.185	0.005	0.005	0.000	0.000	0.000	0.000
210	A	214	ALA	0	-0.008	-0.007	18.029	0.011	0.011	0.000	0.000	0.000	0.000
211	A	215	THR	0	-0.032	-0.024	14.745	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	216	VAL	0	0.009	0.029	13.551	0.016	0.016	0.000	0.000	0.000	0.000
213	A	217	HIS	0	-0.022	-0.015	9.919	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	218	ALA	0	0.020	0.003	11.570	-0.053	-0.053	0.000	0.000	0.000	0.000
215	A	219	LEU	0	0.006	0.008	5.742	0.046	0.046	0.000	0.000	0.000	0.000
216	A	220	THR	0	-0.051	-0.027	9.801	-0.042	-0.042	0.000	0.000	0.000	0.000
217	A	221	VAL	0	0.027	0.022	8.984	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	222	PRO	0	-0.009	-0.013	11.673	0.024	0.024	0.000	0.000	0.000	0.000
219	A	223	LEU	0	-0.048	-0.015	14.588	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	224	VAL	0	-0.009	0.002	15.778	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	225	THR	0	-0.027	-0.007	18.301	0.007	0.007	0.000	0.000	0.000	0.000
222	A	226	ALA	0	0.043	0.029	21.242	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	227	ALA	0	-0.005	-0.015	23.393	0.004	0.004	0.000	0.000	0.000	0.000
224	A	228	ASP	-1	-0.868	-0.902	24.893	-0.044	-0.044	0.000	0.000	0.000	0.000
225	A	229	GLY	0	-0.014	-0.003	26.411	0.005	0.005	0.000	0.000	0.000	0.000
226	A	230	THR	0	-0.074	-0.055	27.130	0.003	0.003	0.000	0.000	0.000	0.000
227	A	231	LYS	1	0.929	0.958	21.848	0.028	0.028	0.000	0.000	0.000	0.000
228	A	232	PHE	0	0.053	0.019	18.321	0.001	0.001	0.000	0.000	0.000	0.000
229	A	233	GLY	0	0.005	-0.001	22.005	0.003	0.003	0.000	0.000	0.000	0.000
230	A	234	LYS	1	0.823	0.912	22.713	0.040	0.040	0.000	0.000	0.000	0.000
231	A	235	SER	0	0.065	0.016	26.514	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	236	THR	0	-0.008	-0.018	29.344	0.002	0.002	0.000	0.000	0.000	0.000
233	A	237	GLY	0	0.035	0.020	31.886	0.001	0.001	0.000	0.000	0.000	0.000
234	A	238	GLY	0	-0.024	-0.004	31.935	0.002	0.002	0.000	0.000	0.000	0.000
235	A	239	GLY	0	0.019	0.013	29.779	0.000	0.000	0.000	0.000	0.000	0.000
236	A	240	SER	0	-0.025	-0.023	24.597	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	241	LEU	0	0.017	0.046	23.885	0.002	0.002	0.000	0.000	0.000	0.000
238	A	242	TRP	0	0.000	-0.024	23.252	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	243	LEU	0	0.008	0.006	18.079	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	244	ASP	-1	-0.802	-0.905	22.626	-0.040	-0.040	0.000	0.000	0.000	0.000
241	A	245	PRO	0	-0.020	-0.006	25.790	0.001	0.001	0.000	0.000	0.000	0.000
242	A	246	GLN	0	-0.006	-0.022	27.870	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	247	MET	0	-0.035	0.003	28.014	0.002	0.002	0.000	0.000	0.000	0.000
244	A	248	THR	0	-0.077	-0.052	26.217	0.000	0.000	0.000	0.000	0.000	0.000
245	A	249	SER	0	0.025	0.027	27.725	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	250	PRO	0	0.058	0.011	26.522	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	251	TYR	0	-0.003	-0.005	27.142	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	252	ALA	0	0.036	0.014	28.938	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	253	TRP	0	-0.030	-0.025	18.954	0.000	0.000	0.000	0.000	0.000	0.000
250	A	254	TYR	0	-0.035	-0.042	24.504	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	255	GLN	0	-0.033	-0.033	25.578	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	256	TYR	0	0.003	0.020	22.522	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	257	PHE	0	0.029	0.026	19.126	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	258	VAL	0	-0.014	0.009	23.416	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	259	ASN	0	-0.079	-0.059	26.154	0.002	0.002	0.000	0.000	0.000	0.000
256	A	260	THR	0	-0.023	-0.009	21.677	0.002	0.002	0.000	0.000	0.000	0.000
257	A	261	ALA	0	0.060	0.023	25.007	0.001	0.001	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.832	-0.929	24.374	-0.074	-0.074	0.000	0.000	0.000	0.000
259	A	263	ALA	0	-0.007	-0.001	24.167	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	264	ASP	-1	-0.745	-0.845	21.255	-0.082	-0.082	0.000	0.000	0.000	0.000
261	A	265	VAL	0	-0.045	-0.016	19.634	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	266	ILE	0	0.051	0.036	17.247	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	267	ARG	1	0.773	0.879	15.800	0.077	0.077	0.000	0.000	0.000	0.000
264	A	268	TYR	0	-0.024	-0.048	14.898	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	269	LEU	0	0.005	0.013	14.813	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	270	ARG	1	0.883	0.974	11.492	0.192	0.192	0.000	0.000	0.000	0.000
267	A	271	TRP	0	0.009	-0.007	10.422	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	272	PHE	0	-0.012	-0.014	10.131	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	273	THR	0	-0.013	-0.015	12.141	0.007	0.007	0.000	0.000	0.000	0.000
270	A	274	PHE	0	0.025	-0.010	6.104	-0.027	-0.027	0.000	0.000	0.000	0.000
271	A	275	LEU	0	-0.031	0.017	10.580	-0.023	-0.023	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.040	-0.001	11.201	-0.041	-0.041	0.000	0.000	0.000	0.000
273	A	277	ALA	0	0.034	-0.004	12.366	0.023	0.023	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.883	-0.938	13.851	-0.212	-0.212	0.000	0.000	0.000	0.000
275	A	279	GLU	-1	-0.721	-0.848	15.320	-0.192	-0.192	0.000	0.000	0.000	0.000
276	A	280	LEU	0	-0.062	-0.026	12.725	0.020	0.020	0.000	0.000	0.000	0.000
277	A	281	ALA	0	0.047	0.029	17.111	0.020	0.020	0.000	0.000	0.000	0.000
278	A	282	GLU	-1	-0.940	-0.968	19.732	-0.116	-0.116	0.000	0.000	0.000	0.000
279	A	283	LEU	0	-0.025	-0.022	18.701	0.016	0.016	0.000	0.000	0.000	0.000
280	A	284	GLU	-1	-0.926	-0.951	20.282	-0.121	-0.121	0.000	0.000	0.000	0.000
281	A	285	GLN	0	-0.013	-0.006	22.320	0.010	0.010	0.000	0.000	0.000	0.000
282	A	286	ALA	0	-0.049	-0.037	24.866	0.009	0.009	0.000	0.000	0.000	0.000
283	A	287	THR	0	-0.057	-0.050	23.881	0.008	0.008	0.000	0.000	0.000	0.000
284	A	288	ALA	0	0.000	-0.003	26.349	0.006	0.006	0.000	0.000	0.000	0.000
285	A	289	GLN	0	-0.013	0.005	28.183	0.004	0.004	0.000	0.000	0.000	0.000
286	A	290	ARG	1	0.846	0.920	28.687	0.078	0.078	0.000	0.000	0.000	0.000
287	A	291	PRO	0	0.126	0.079	29.143	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	292	GLN	0	0.001	-0.008	30.220	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	293	GLN	0	-0.021	-0.016	29.932	0.002	0.002	0.000	0.000	0.000	0.000
290	A	294	ARG	1	0.807	0.912	27.743	0.064	0.064	0.000	0.000	0.000	0.000
291	A	295	ALA	0	0.009	0.006	25.715	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	296	ALA	0	0.061	0.041	21.328	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	297	GLN	0	0.013	0.001	21.532	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	298	ARG	1	0.878	0.936	23.331	0.075	0.075	0.000	0.000	0.000	0.000
295	A	299	ARG	1	0.777	0.893	17.008	0.159	0.159	0.000	0.000	0.000	0.000
296	A	300	LEU	0	0.021	0.004	17.426	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	301	ALA	0	0.004	-0.006	19.376	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	302	SER	0	-0.008	-0.015	21.911	0.001	0.001	0.000	0.000	0.000	0.000
299	A	303	GLU	-1	-0.838	-0.906	15.307	-0.171	-0.171	0.000	0.000	0.000	0.000
300	A	304	LEU	0	0.033	0.010	15.093	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	305	THR	0	-0.028	-0.015	18.279	0.008	0.008	0.000	0.000	0.000	0.000
302	A	306	VAL	0	-0.005	0.016	18.578	0.006	0.006	0.000	0.000	0.000	0.000
303	A	307	LEU	0	-0.019	-0.005	13.470	0.002	0.002	0.000	0.000	0.000	0.000
304	A	308	VAL	0	-0.005	0.003	17.430	0.004	0.004	0.000	0.000	0.000	0.000
305	A	309	HIS	0	-0.001	-0.005	19.695	0.004	0.004	0.000	0.000	0.000	0.000
306	A	310	GLY	0	-0.013	0.002	21.960	0.003	0.003	0.000	0.000	0.000	0.000
307	A	311	GLU	-1	-0.865	-0.940	21.749	-0.092	-0.092	0.000	0.000	0.000	0.000
308	A	312	ALA	0	0.000	0.002	24.752	0.003	0.003	0.000	0.000	0.000	0.000
309	A	313	ALA	0	0.040	0.024	26.036	0.003	0.003	0.000	0.000	0.000	0.000
310	A	314	THR	0	0.035	0.004	23.691	0.002	0.002	0.000	0.000	0.000	0.000
311	A	315	ALA	0	0.022	0.014	26.312	0.002	0.002	0.000	0.000	0.000	0.000
312	A	316	ALA	0	0.013	0.017	29.108	0.003	0.003	0.000	0.000	0.000	0.000
313	A	317	VAL	0	0.033	0.021	28.261	0.003	0.003	0.000	0.000	0.000	0.000
314	A	318	GLU	-1	-0.794	-0.856	26.051	-0.076	-0.076	0.000	0.000	0.000	0.000
315	A	319	HIS	0	-0.068	-0.034	30.416	0.003	0.003	0.000	0.000	0.000	0.000
316	A	320	ALA	0	0.061	0.032	33.801	0.002	0.002	0.000	0.000	0.000	0.000
317	A	321	SER	0	-0.050	-0.026	31.565	0.002	0.002	0.000	0.000	0.000	0.000
318	A	322	ARG	1	0.842	0.902	31.754	0.055	0.055	0.000	0.000	0.000	0.000
319	A	323	ALA	0	0.010	0.003	36.075	0.002	0.002	0.000	0.000	0.000	0.000
320	A	324	LEU	0	0.046	0.041	37.538	0.002	0.002	0.000	0.000	0.000	0.000
321	A	325	PHE	0	-0.037	-0.017	35.909	0.002	0.002	0.000	0.000	0.000	0.000
322	A	326	GLY	0	0.036	0.023	40.549	0.000	0.000	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.812	0.899	34.577	0.047	0.047	0.000	0.000	0.000	0.000
324	A	328	GLY	0	0.038	0.012	38.313	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	329	GLU	-1	-0.900	-0.939	39.716	-0.031	-0.031	0.000	0.000	0.000	0.000
326	A	330	LEU	0	0.035	0.005	40.142	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	331	ALA	0	-0.004	-0.004	41.693	0.000	0.000	0.000	0.000	0.000	0.000
328	A	332	ARG	1	0.910	0.950	39.428	0.037	0.037	0.000	0.000	0.000	0.000
329	A	333	LEU	0	-0.036	0.008	36.207	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	334	ASP	-1	-0.738	-0.851	34.555	-0.038	-0.038	0.000	0.000	0.000	0.000
331	A	335	GLU	-1	-0.832	-0.906	37.322	-0.028	-0.028	0.000	0.000	0.000	0.000
332	A	336	ALA	0	0.003	0.008	34.784	0.001	0.001	0.000	0.000	0.000	0.000
333	A	337	THR	0	-0.040	-0.054	32.519	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	338	LEU	0	-0.073	-0.029	34.529	0.000	0.000	0.000	0.000	0.000	0.000
335	A	339	ALA	0	0.023	0.007	37.986	0.001	0.001	0.000	0.000	0.000	0.000
336	A	340	ALA	0	-0.014	-0.005	33.463	0.001	0.001	0.000	0.000	0.000	0.000
337	A	341	ALA	0	-0.018	-0.018	35.083	0.000	0.000	0.000	0.000	0.000	0.000
338	A	342	LEU	0	-0.032	-0.013	35.974	0.000	0.000	0.000	0.000	0.000	0.000
339	A	343	ARG	1	0.842	0.914	37.209	0.027	0.027	0.000	0.000	0.000	0.000
340	A	344	GLU	-1	-0.862	-0.910	33.040	-0.039	-0.039	0.000	0.000	0.000	0.000
341	A	345	THR	0	-0.154	-0.089	36.451	0.000	0.000	0.000	0.000	0.000	0.000
342	A	346	THR	0	-0.028	-0.020	39.881	0.001	0.001	0.000	0.000	0.000	0.000
343	A	347	VAL	0	0.020	-0.006	42.730	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	348	ALA	0	0.021	0.011	45.132	0.001	0.001	0.000	0.000	0.000	0.000
345	A	349	GLU	-1	-0.848	-0.921	47.070	-0.019	-0.019	0.000	0.000	0.000	0.000
346	A	350	LEU	0	-0.049	-0.007	49.551	0.001	0.001	0.000	0.000	0.000	0.000
347	A	351	LYS	1	0.906	0.942	50.748	0.017	0.017	0.000	0.000	0.000	0.000
348	A	352	PRO	0	-0.002	-0.003	54.880	0.000	0.000	0.000	0.000	0.000	0.000
349	A	353	GLY	0	0.010	0.002	57.855	0.000	0.000	0.000	0.000	0.000	0.000
350	A	354	SER	0	-0.040	-0.013	56.858	0.000	0.000	0.000	0.000	0.000	0.000
351	A	355	PRO	0	0.009	-0.015	58.592	0.000	0.000	0.000	0.000	0.000	0.000
352	A	356	ASP	-1	-0.766	-0.864	56.881	-0.017	-0.017	0.000	0.000	0.000	0.000
353	A	357	GLY	0	0.027	0.027	57.029	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	358	ILE	0	0.001	-0.006	53.319	0.000	0.000	0.000	0.000	0.000	0.000
355	A	359	VAL	0	0.001	-0.009	55.605	0.000	0.000	0.000	0.000	0.000	0.000
356	A	360	ASP	-1	-0.912	-0.953	57.061	-0.016	-0.016	0.000	0.000	0.000	0.000
357	A	361	LEU	0	0.029	0.012	52.622	0.000	0.000	0.000	0.000	0.000	0.000
358	A	362	LEU	0	-0.018	0.006	51.311	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	363	VAL	0	-0.061	-0.025	52.212	0.000	0.000	0.000	0.000	0.000	0.000
360	A	364	ALA	0	-0.011	-0.007	52.749	0.000	0.000	0.000	0.000	0.000	0.000
361	A	365	SER	0	-0.007	-0.016	47.915	0.000	0.000	0.000	0.000	0.000	0.000
362	A	366	GLY	0	0.020	0.021	47.719	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	367	LEU	0	-0.028	-0.002	46.130	0.000	0.000	0.000	0.000	0.000	0.000
364	A	368	SER	0	-0.052	-0.041	49.632	0.000	0.000	0.000	0.000	0.000	0.000
365	A	369	ALA	0	0.029	0.023	53.156	0.000	0.000	0.000	0.000	0.000	0.000
366	A	370	SER	0	0.019	0.003	54.844	0.001	0.001	0.000	0.000	0.000	0.000
367	A	371	LYS	1	1.061	1.023	57.993	0.013	0.013	0.000	0.000	0.000	0.000
368	A	372	GLY	0	0.024	0.023	60.077	0.000	0.000	0.000	0.000	0.000	0.000
369	A	373	ALA	0	-0.001	-0.006	56.348	0.000	0.000	0.000	0.000	0.000	0.000
370	A	374	ALA	0	0.045	0.040	55.951	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	375	ARG	1	0.838	0.891	56.954	0.015	0.015	0.000	0.000	0.000	0.000
372	A	376	ARG	1	0.832	0.918	56.326	0.019	0.019	0.000	0.000	0.000	0.000
373	A	377	THR	0	-0.054	-0.049	53.785	0.000	0.000	0.000	0.000	0.000	0.000
374	A	378	ILE	0	0.011	0.023	55.041	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	379	HIS	0	-0.001	0.004	56.914	0.000	0.000	0.000	0.000	0.000	0.000
376	A	380	GLU	-1	-0.892	-0.958	57.019	-0.019	-0.019	0.000	0.000	0.000	0.000
377	A	381	GLY	0	-0.021	-0.009	53.410	0.000	0.000	0.000	0.000	0.000	0.000
378	A	382	GLY	0	0.016	0.013	52.389	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	383	VAL	0	0.023	0.009	51.302	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	384	SER	0	-0.075	-0.046	48.178	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	385	VAL	0	0.048	0.032	49.228	0.000	0.000	0.000	0.000	0.000	0.000
382	A	386	ASN	0	0.046	0.016	46.217	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	387	ASN	0	-0.028	-0.034	42.631	0.000	0.000	0.000	0.000	0.000	0.000
384	A	388	ILE	0	0.026	0.039	47.009	0.000	0.000	0.000	0.000	0.000	0.000
385	A	389	ARG	1	0.785	0.903	50.780	0.024	0.024	0.000	0.000	0.000	0.000
386	A	390	VAL	0	-0.002	-0.005	52.775	0.001	0.001	0.000	0.000	0.000	0.000
387	A	391	ASP	-1	-0.862	-0.935	55.435	-0.021	-0.021	0.000	0.000	0.000	0.000
388	A	392	ASN	0	-0.063	-0.038	58.423	0.001	0.001	0.000	0.000	0.000	0.000
389	A	393	GLU	-1	-0.797	-0.876	59.760	-0.015	-0.015	0.000	0.000	0.000	0.000
390	A	394	GLU	-1	-0.896	-0.952	61.027	-0.015	-0.015	0.000	0.000	0.000	0.000
391	A	395	TRP	0	-0.010	0.006	53.673	0.000	0.000	0.000	0.000	0.000	0.000
392	A	396	VAL	0	0.031	0.005	58.418	0.000	0.000	0.000	0.000	0.000	0.000
393	A	397	PRO	0	-0.034	0.005	54.107	0.000	0.000	0.000	0.000	0.000	0.000
394	A	398	GLN	0	0.000	-0.015	56.001	0.001	0.001	0.000	0.000	0.000	0.000
395	A	399	SER	0	-0.004	-0.023	55.027	0.000	0.000	0.000	0.000	0.000	0.000
396	A	400	SER	0	-0.059	-0.042	53.788	0.000	0.000	0.000	0.000	0.000	0.000
397	A	401	ASP	-1	-0.821	-0.891	52.005	-0.021	-0.021	0.000	0.000	0.000	0.000
398	A	402	PHE	0	-0.024	-0.023	49.688	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	403	LEU	0	0.046	0.022	43.378	0.000	0.000	0.000	0.000	0.000	0.000
400	A	404	HIS	0	-0.025	-0.019	40.963	0.001	0.001	0.000	0.000	0.000	0.000
401	A	405	GLY	0	0.011	0.023	46.083	0.001	0.001	0.000	0.000	0.000	0.000
402	A	406	ARG	1	0.853	0.922	45.202	0.022	0.022	0.000	0.000	0.000	0.000
403	A	407	TRP	0	-0.037	-0.045	42.158	0.000	0.000	0.000	0.000	0.000	0.000
404	A	408	LEU	0	-0.038	-0.006	46.435	0.000	0.000	0.000	0.000	0.000	0.000
405	A	409	VAL	0	0.009	0.004	42.631	0.000	0.000	0.000	0.000	0.000	0.000
406	A	410	LEU	0	0.014	0.020	45.279	0.000	0.000	0.000	0.000	0.000	0.000
407	A	411	ARG	1	0.825	0.897	43.355	0.029	0.029	0.000	0.000	0.000	0.000
408	A	412	ARG	1	0.920	0.965	46.720	0.025	0.025	0.000	0.000	0.000	0.000
409	A	413	GLY	0	0.067	0.033	46.908	0.000	0.000	0.000	0.000	0.000	0.000
410	A	414	LYS	1	0.846	0.905	42.219	0.035	0.035	0.000	0.000	0.000	0.000
411	A	415	ARG	1	0.895	0.956	38.304	0.037	0.037	0.000	0.000	0.000	0.000
412	A	416	SER	0	0.034	0.021	41.111	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	417	ILE	0	-0.009	-0.019	39.321	0.001	0.001	0.000	0.000	0.000	0.000
414	A	418	ALA	0	0.039	0.024	43.207	0.000	0.000	0.000	0.000	0.000	0.000
415	A	419	GLY	0	0.035	0.028	44.168	0.000	0.000	0.000	0.000	0.000	0.000
416	A	420	VAL	0	-0.031	-0.016	44.882	0.001	0.001	0.000	0.000	0.000	0.000
417	A	421	GLU	-1	-0.790	-0.868	44.401	-0.025	-0.025	0.000	0.000	0.000	0.000
418	A	422	ARG	1	0.810	0.906	47.618	0.019	0.019	0.000	0.000	0.000	0.000
419	A	423	ILE	0	-0.014	-0.004	49.283	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:5:ILE)