FMO DATABASE

FMODB ID: 98J52

Calculation Name: 5E4V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E4V

Chain ID: A

ChEMBL ID:

UniProt ID: Q89933

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	409
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6438264.771582
FMO2-HF: Nuclear repulsion	6277326.902116
FMO2-HF: Total energy	-160937.869466
FMO2-MP2: Total energy	-161405.321497

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:12:ILE)

Summations of interaction energy for fragment #1(A:12: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.
-1.719	0.037	0.001	-0.691	-1.066	0.004

Interaction energy analysis for fragmet #1(A:12:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.023

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	14	HIS	0	0.037	0.027	3.530	-0.870	0.886	0.001	-0.691	-1.066	0.004
4	A	15	ILE	0	-0.006	-0.004	6.235	-0.067	-0.067	0.000	0.000	0.000	0.000
5	A	16	ILE	0	-0.012	0.007	8.458	0.110	0.110	0.000	0.000	0.000	0.000
6	A	17	ILE	0	-0.023	-0.016	11.845	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	18	VAL	0	-0.006	0.007	14.418	0.017	0.017	0.000	0.000	0.000	0.000
8	A	19	PRO	0	-0.043	-0.009	17.648	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	20	ILE	0	-0.011	-0.007	20.671	0.000	0.000	0.000	0.000	0.000	0.000
10	A	21	PRO	0	0.021	-0.014	23.040	0.002	0.002	0.000	0.000	0.000	0.000
11	A	22	GLY	0	0.040	0.035	25.600	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	23	ASP	-1	-0.853	-0.923	26.740	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.012	-0.014	30.258	0.001	0.001	0.000	0.000	0.000	0.000
14	A	25	SER	0	-0.046	0.003	32.628	0.002	0.002	0.000	0.000	0.000	0.000
15	A	26	ILE	0	0.041	0.001	33.233	0.000	0.000	0.000	0.000	0.000	0.000
16	A	27	THR	0	0.029	0.021	34.683	0.002	0.002	0.000	0.000	0.000	0.000
17	A	28	THR	0	-0.011	-0.013	29.235	0.003	0.003	0.000	0.000	0.000	0.000
18	A	29	ARG	1	0.838	0.926	29.801	0.022	0.022	0.000	0.000	0.000	0.000
19	A	30	SER	0	-0.004	0.005	30.609	0.003	0.003	0.000	0.000	0.000	0.000
20	A	31	ARG	1	0.834	0.913	31.394	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	32	LEU	0	0.008	0.000	24.656	0.004	0.004	0.000	0.000	0.000	0.000
22	A	33	LEU	0	0.006	0.001	28.011	0.004	0.004	0.000	0.000	0.000	0.000
23	A	34	ASP	-1	-0.733	-0.862	29.436	0.021	0.021	0.000	0.000	0.000	0.000
24	A	35	ARG	1	0.887	0.935	27.575	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	36	LEU	0	0.007	0.008	23.068	0.006	0.006	0.000	0.000	0.000	0.000
26	A	37	VAL	0	-0.002	0.005	26.267	0.006	0.006	0.000	0.000	0.000	0.000
27	A	38	ARG	1	0.807	0.884	28.694	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	39	LEU	0	-0.055	-0.018	21.351	0.005	0.005	0.000	0.000	0.000	0.000
29	A	40	ILE	0	-0.010	-0.024	23.867	0.008	0.008	0.000	0.000	0.000	0.000
30	A	41	GLY	0	-0.024	0.000	25.443	0.004	0.004	0.000	0.000	0.000	0.000
31	A	42	ASN	0	0.025	0.003	25.311	0.006	0.006	0.000	0.000	0.000	0.000
32	A	43	PRO	0	-0.039	-0.019	25.448	0.005	0.005	0.000	0.000	0.000	0.000
33	A	44	ASP	-1	-0.857	-0.946	24.373	0.109	0.109	0.000	0.000	0.000	0.000
34	A	45	VAL	0	-0.057	0.000	20.011	0.012	0.012	0.000	0.000	0.000	0.000
35	A	46	SER	0	0.001	0.000	15.210	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	47	GLY	0	0.079	0.015	17.092	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	48	PRO	0	0.033	0.006	12.297	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	49	LYS	1	0.899	0.969	14.455	-0.117	-0.117	0.000	0.000	0.000	0.000
39	A	50	LEU	0	0.022	0.018	16.591	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	51	THR	0	-0.044	-0.024	16.167	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	52	GLY	0	0.061	0.024	16.767	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	53	ALA	0	-0.006	-0.015	17.428	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	54	LEU	0	-0.002	-0.006	20.970	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	55	ILE	0	-0.001	0.004	17.319	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	56	GLY	0	0.024	0.010	21.037	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	57	ILE	0	-0.020	-0.027	22.351	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	58	LEU	0	-0.038	-0.025	23.215	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	59	SER	0	0.014	0.006	22.543	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	60	LEU	0	-0.044	-0.027	25.253	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	61	PHE	0	-0.028	-0.006	27.642	0.001	0.001	0.000	0.000	0.000	0.000
51	A	62	VAL	0	0.003	0.021	26.894	0.000	0.000	0.000	0.000	0.000	0.000
52	A	63	GLU	-1	-0.875	-0.945	29.506	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	64	SER	0	0.008	0.003	25.826	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	65	PRO	0	0.027	0.009	24.162	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	66	GLY	0	0.050	0.014	20.922	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	67	GLN	0	0.019	0.010	20.620	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	68	LEU	0	0.005	0.011	21.927	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	69	ILE	0	0.011	0.001	17.491	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	70	GLN	0	-0.032	-0.025	17.169	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	71	ARG	1	0.827	0.914	18.078	0.049	0.049	0.000	0.000	0.000	0.000
61	A	72	ILE	0	-0.036	-0.016	20.261	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	73	THR	0	-0.101	-0.038	15.476	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	74	ASP	-1	-0.904	-0.950	15.669	-0.148	-0.148	0.000	0.000	0.000	0.000
64	A	75	ASP	-1	-0.836	-0.947	11.922	-0.156	-0.156	0.000	0.000	0.000	0.000
65	A	76	PRO	0	-0.049	-0.009	10.090	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.887	-0.951	7.465	-0.432	-0.432	0.000	0.000	0.000	0.000
67	A	78	VAL	0	-0.056	-0.036	7.142	-0.152	-0.152	0.000	0.000	0.000	0.000
68	A	79	SER	0	-0.044	-0.031	7.070	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	80	ILE	0	0.024	0.018	9.071	0.036	0.036	0.000	0.000	0.000	0.000
70	A	81	ARG	1	0.847	0.929	11.332	0.028	0.028	0.000	0.000	0.000	0.000
71	A	82	LEU	0	-0.004	0.007	13.080	0.021	0.021	0.000	0.000	0.000	0.000
72	A	83	LEU	0	-0.041	-0.025	16.468	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	84	GLU	-1	-0.892	-0.946	18.965	-0.040	-0.040	0.000	0.000	0.000	0.000
74	A	85	VAL	0	-0.037	-0.013	22.359	0.004	0.004	0.000	0.000	0.000	0.000
75	A	86	VAL	0	0.008	0.002	24.995	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	87	GLN	0	0.012	-0.012	28.581	0.003	0.003	0.000	0.000	0.000	0.000
77	A	88	SER	0	0.002	-0.018	30.704	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	89	ASP	-1	-0.950	-0.965	32.644	0.003	0.003	0.000	0.000	0.000	0.000
79	A	90	GLN	0	-0.038	-0.027	32.982	0.001	0.001	0.000	0.000	0.000	0.000
80	A	91	SER	0	-0.059	-0.011	29.418	0.000	0.000	0.000	0.000	0.000	0.000
81	A	92	GLN	0	-0.024	-0.005	30.263	0.001	0.001	0.000	0.000	0.000	0.000
82	A	93	SER	0	-0.053	-0.029	28.105	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	94	GLY	0	0.007	0.015	30.308	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	95	LEU	0	-0.029	-0.036	27.438	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	96	THR	0	0.068	0.033	25.865	0.004	0.004	0.000	0.000	0.000	0.000
86	A	97	PHE	0	-0.016	0.016	20.937	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	98	ALA	0	0.026	0.039	22.850	0.001	0.001	0.000	0.000	0.000	0.000
88	A	99	SER	0	0.093	0.009	21.365	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	100	ARG	1	0.636	0.822	16.106	0.023	0.023	0.000	0.000	0.000	0.000
90	A	101	GLY	0	0.135	0.056	20.192	0.001	0.001	0.000	0.000	0.000	0.000
91	A	102	THR	0	0.035	-0.006	22.021	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	103	ASN	0	-0.160	-0.099	24.007	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	104	MET	0	-0.040	0.028	20.280	0.003	0.003	0.000	0.000	0.000	0.000
94	A	105	GLU	-1	-0.753	-0.906	23.448	0.001	0.001	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.862	-0.901	22.081	0.049	0.049	0.000	0.000	0.000	0.000
96	A	107	GLU	-1	-0.744	-0.846	16.905	0.007	0.007	0.000	0.000	0.000	0.000
97	A	108	ALA	0	-0.044	-0.032	20.966	0.006	0.006	0.000	0.000	0.000	0.000
98	A	109	ASP	-1	-0.724	-0.875	23.612	0.029	0.029	0.000	0.000	0.000	0.000
99	A	110	GLN	0	-0.121	-0.065	18.574	0.018	0.018	0.000	0.000	0.000	0.000
100	A	111	TYR	0	-0.079	-0.037	17.679	0.011	0.011	0.000	0.000	0.000	0.000
101	A	112	PHE	0	-0.063	-0.038	21.293	0.006	0.006	0.000	0.000	0.000	0.000
102	A	113	SER	0	0.032	0.031	23.859	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	121	ASP	-1	-0.900	-0.954	37.126	0.039	0.039	0.000	0.000	0.000	0.000
104	A	122	GLN	0	0.011	-0.067	33.526	0.001	0.001	0.000	0.000	0.000	0.000
105	A	123	SER	0	0.003	0.031	36.131	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	124	ARG	1	0.835	0.919	27.455	-0.077	-0.077	0.000	0.000	0.000	0.000
107	A	125	PHE	0	-0.003	0.036	29.606	0.003	0.003	0.000	0.000	0.000	0.000
108	A	126	GLY	0	-0.021	0.011	30.866	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	127	TRP	0	0.047	0.009	32.034	0.001	0.001	0.000	0.000	0.000	0.000
110	A	128	PHE	0	0.039	0.007	34.243	0.000	0.000	0.000	0.000	0.000	0.000
111	A	129	GLU	-1	-0.959	-0.986	37.280	0.022	0.022	0.000	0.000	0.000	0.000
112	A	130	ASN	0	0.024	0.023	40.116	0.001	0.001	0.000	0.000	0.000	0.000
113	A	131	LYS	1	0.837	0.903	37.903	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	132	GLU	-1	-0.917	-0.961	42.216	0.013	0.013	0.000	0.000	0.000	0.000
115	A	133	ILE	0	-0.071	-0.008	38.418	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	134	SER	0	-0.008	-0.012	39.755	0.002	0.002	0.000	0.000	0.000	0.000
117	A	135	ASP	-1	-0.923	-0.987	36.547	0.013	0.013	0.000	0.000	0.000	0.000
118	A	136	ILE	0	-0.031	-0.004	32.817	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	137	GLU	-1	-0.848	-0.914	35.215	0.004	0.004	0.000	0.000	0.000	0.000
120	A	138	VAL	0	-0.014	-0.011	36.775	0.000	0.000	0.000	0.000	0.000	0.000
121	A	139	GLN	0	0.007	-0.005	37.977	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	140	ASP	-1	-0.875	-0.926	40.306	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	141	PRO	0	0.044	-0.003	38.687	0.000	0.000	0.000	0.000	0.000	0.000
124	A	142	GLU	-1	-0.778	-0.849	39.332	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	143	GLY	0	0.036	0.024	41.364	0.001	0.001	0.000	0.000	0.000	0.000
126	A	144	PHE	0	0.017	0.008	31.552	0.001	0.001	0.000	0.000	0.000	0.000
127	A	145	ASN	0	0.004	-0.016	36.484	0.000	0.000	0.000	0.000	0.000	0.000
128	A	146	MET	0	0.004	0.019	37.673	0.000	0.000	0.000	0.000	0.000	0.000
129	A	147	ILE	0	0.019	0.033	35.353	0.001	0.001	0.000	0.000	0.000	0.000
130	A	148	LEU	0	0.015	0.017	30.412	0.001	0.001	0.000	0.000	0.000	0.000
131	A	149	GLY	0	0.037	0.003	33.871	0.001	0.001	0.000	0.000	0.000	0.000
132	A	150	THR	0	-0.026	-0.024	35.819	0.001	0.001	0.000	0.000	0.000	0.000
133	A	151	ILE	0	0.001	-0.001	30.918	0.002	0.002	0.000	0.000	0.000	0.000
134	A	152	LEU	0	0.004	0.000	29.237	0.002	0.002	0.000	0.000	0.000	0.000
135	A	153	ALA	0	0.009	0.011	32.060	0.000	0.000	0.000	0.000	0.000	0.000
136	A	154	GLN	0	-0.067	-0.040	33.585	0.003	0.003	0.000	0.000	0.000	0.000
137	A	155	ILE	0	0.020	0.007	27.422	0.002	0.002	0.000	0.000	0.000	0.000
138	A	156	TRP	0	0.058	0.019	26.989	0.003	0.003	0.000	0.000	0.000	0.000
139	A	157	VAL	0	-0.022	-0.011	31.100	0.000	0.000	0.000	0.000	0.000	0.000
140	A	158	LEU	0	-0.060	-0.022	29.370	0.002	0.002	0.000	0.000	0.000	0.000
141	A	159	LEU	0	0.036	0.023	26.395	0.002	0.002	0.000	0.000	0.000	0.000
142	A	160	ALA	0	0.039	0.012	29.557	0.000	0.000	0.000	0.000	0.000	0.000
143	A	161	LYS	1	0.772	0.888	32.644	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	162	ALA	0	-0.028	-0.020	28.525	0.001	0.001	0.000	0.000	0.000	0.000
145	A	163	VAL	0	-0.014	-0.014	28.748	0.001	0.001	0.000	0.000	0.000	0.000
146	A	164	THR	0	-0.048	-0.020	31.103	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	165	ALA	0	0.010	0.013	33.019	0.000	0.000	0.000	0.000	0.000	0.000
148	A	166	PRO	0	-0.093	-0.038	34.132	0.002	0.002	0.000	0.000	0.000	0.000
149	A	167	ASP	-1	-0.823	-0.929	37.500	0.010	0.010	0.000	0.000	0.000	0.000
150	A	168	THR	0	-0.017	-0.004	38.512	0.000	0.000	0.000	0.000	0.000	0.000
151	A	169	ALA	0	0.003	0.008	40.896	0.000	0.000	0.000	0.000	0.000	0.000
152	A	170	ALA	0	0.067	0.036	38.464	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	171	ASP	-1	-0.812	-0.917	37.672	0.019	0.019	0.000	0.000	0.000	0.000
154	A	172	SER	0	-0.069	-0.026	39.507	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	173	GLU	-1	-0.881	-0.939	42.212	0.003	0.003	0.000	0.000	0.000	0.000
156	A	174	LEU	0	0.039	0.029	36.635	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	175	ARG	1	0.957	0.986	37.612	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	176	ARG	1	0.949	0.980	41.344	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	177	TRP	0	0.046	0.022	42.225	0.000	0.000	0.000	0.000	0.000	0.000
160	A	178	ILE	0	0.010	0.005	37.878	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	179	LYS	1	0.833	0.939	42.192	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	180	TYR	0	-0.048	-0.055	44.868	0.000	0.000	0.000	0.000	0.000	0.000
163	A	181	THR	0	0.029	0.021	44.037	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	182	GLN	0	0.059	0.050	40.727	0.000	0.000	0.000	0.000	0.000	0.000
165	A	183	GLN	0	-0.084	-0.038	44.035	0.002	0.002	0.000	0.000	0.000	0.000
166	A	184	ARG	1	0.935	0.960	45.884	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	185	ARG	1	0.832	0.879	40.408	0.004	0.004	0.000	0.000	0.000	0.000
168	A	186	VAL	0	0.045	0.029	39.385	0.000	0.000	0.000	0.000	0.000	0.000
169	A	187	VAL	0	-0.029	-0.029	41.242	0.000	0.000	0.000	0.000	0.000	0.000
170	A	188	GLY	0	0.000	-0.007	41.429	0.001	0.001	0.000	0.000	0.000	0.000
171	A	189	GLU	-1	-0.922	-0.960	42.404	0.009	0.009	0.000	0.000	0.000	0.000
172	A	190	PHE	0	0.015	0.010	37.702	0.001	0.001	0.000	0.000	0.000	0.000
173	A	191	ARG	1	0.939	0.990	37.241	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	192	LEU	0	-0.008	-0.007	32.388	0.001	0.001	0.000	0.000	0.000	0.000
175	A	193	GLU	-1	-0.822	-0.914	34.961	0.034	0.034	0.000	0.000	0.000	0.000
176	A	194	ARG	1	0.925	0.954	32.728	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	195	LYS	1	0.849	0.914	31.785	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	196	TRP	0	0.025	0.016	28.414	0.004	0.004	0.000	0.000	0.000	0.000
179	A	197	LEU	0	0.001	-0.004	29.221	0.002	0.002	0.000	0.000	0.000	0.000
180	A	198	ASP	-1	-0.888	-0.950	29.379	0.042	0.042	0.000	0.000	0.000	0.000
181	A	199	VAL	0	0.011	0.027	24.327	0.005	0.005	0.000	0.000	0.000	0.000
182	A	200	VAL	0	0.025	0.013	24.683	0.005	0.005	0.000	0.000	0.000	0.000
183	A	201	ARG	1	0.879	0.947	25.239	-0.051	-0.051	0.000	0.000	0.000	0.000
184	A	202	ASN	0	-0.015	-0.008	24.137	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	203	ARG	1	0.880	0.955	16.113	-0.111	-0.111	0.000	0.000	0.000	0.000
186	A	204	ILE	0	0.005	-0.003	20.957	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	205	ALA	0	-0.047	-0.023	22.820	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	206	GLU	-1	-0.942	-0.990	19.423	0.108	0.108	0.000	0.000	0.000	0.000
189	A	207	ASP	-1	-0.796	-0.898	15.875	0.078	0.078	0.000	0.000	0.000	0.000
190	A	208	LEU	0	0.031	-0.002	14.483	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	209	SER	0	0.040	0.029	13.461	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	210	LEU	0	-0.037	-0.011	15.975	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	211	ARG	1	0.839	0.925	19.028	-0.032	-0.032	0.000	0.000	0.000	0.000
194	A	212	ARG	1	0.932	0.975	13.882	0.117	0.117	0.000	0.000	0.000	0.000
195	A	213	PHE	0	0.011	0.011	18.388	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	214	MET	0	-0.026	-0.014	19.999	0.003	0.003	0.000	0.000	0.000	0.000
197	A	215	VAL	0	0.044	0.016	22.335	0.000	0.000	0.000	0.000	0.000	0.000
198	A	216	ALA	0	0.009	0.012	20.595	0.000	0.000	0.000	0.000	0.000	0.000
199	A	217	LEU	0	-0.003	-0.004	22.737	0.002	0.002	0.000	0.000	0.000	0.000
200	A	218	ILE	0	0.001	0.013	25.348	0.001	0.001	0.000	0.000	0.000	0.000
201	A	219	LEU	0	-0.053	-0.029	23.816	0.001	0.001	0.000	0.000	0.000	0.000
202	A	220	ASP	-1	-0.853	-0.933	25.624	-0.049	-0.049	0.000	0.000	0.000	0.000
203	A	221	ILE	0	-0.008	-0.008	27.489	0.002	0.002	0.000	0.000	0.000	0.000
204	A	222	LYS	1	0.906	0.954	30.379	0.026	0.026	0.000	0.000	0.000	0.000
205	A	223	ARG	1	0.872	0.949	24.883	0.057	0.057	0.000	0.000	0.000	0.000
206	A	224	THR	0	-0.025	-0.004	31.394	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	225	PRO	0	-0.050	-0.013	33.150	0.002	0.002	0.000	0.000	0.000	0.000
208	A	226	GLY	0	0.010	0.005	36.318	0.000	0.000	0.000	0.000	0.000	0.000
209	A	227	ASN	0	-0.034	-0.027	38.996	0.001	0.001	0.000	0.000	0.000	0.000
210	A	228	LYS	1	0.985	1.000	35.261	0.021	0.021	0.000	0.000	0.000	0.000
211	A	229	PRO	0	0.051	0.026	35.753	0.002	0.002	0.000	0.000	0.000	0.000
212	A	230	ARG	1	0.931	0.943	37.821	0.006	0.006	0.000	0.000	0.000	0.000
213	A	231	ILE	0	-0.007	0.004	33.543	0.001	0.001	0.000	0.000	0.000	0.000
214	A	232	ALA	0	0.039	0.018	33.709	0.000	0.000	0.000	0.000	0.000	0.000
215	A	233	GLU	-1	-0.884	-0.938	34.722	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	234	MET	0	-0.056	-0.033	35.161	0.001	0.001	0.000	0.000	0.000	0.000
217	A	235	ILE	0	-0.054	-0.019	30.742	0.002	0.002	0.000	0.000	0.000	0.000
218	A	236	CYS	0	0.036	0.027	33.771	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	237	ASP	-1	-0.910	-0.947	34.760	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	238	ILE	0	-0.056	-0.029	33.168	0.001	0.001	0.000	0.000	0.000	0.000
221	A	239	ASP	-1	-0.806	-0.927	30.907	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	240	THR	0	-0.121	-0.065	33.063	0.000	0.000	0.000	0.000	0.000	0.000
223	A	241	TYR	0	-0.009	-0.014	35.881	0.001	0.001	0.000	0.000	0.000	0.000
224	A	242	ILE	0	-0.004	-0.009	30.554	0.001	0.001	0.000	0.000	0.000	0.000
225	A	243	VAL	0	-0.072	-0.041	31.205	0.000	0.000	0.000	0.000	0.000	0.000
226	A	244	GLU	-1	-0.960	-0.978	33.494	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	245	ALA	0	-0.007	-0.006	35.834	0.001	0.001	0.000	0.000	0.000	0.000
228	A	246	GLY	0	-0.028	-0.015	32.724	0.001	0.001	0.000	0.000	0.000	0.000
229	A	247	LEU	0	-0.023	-0.015	31.482	0.001	0.001	0.000	0.000	0.000	0.000
230	A	248	ALA	0	0.083	0.049	34.999	0.000	0.000	0.000	0.000	0.000	0.000
231	A	249	SER	0	-0.036	-0.027	37.894	0.000	0.000	0.000	0.000	0.000	0.000
232	A	250	PHE	0	0.072	0.045	35.056	0.000	0.000	0.000	0.000	0.000	0.000
233	A	251	ILE	0	0.049	0.023	36.854	0.000	0.000	0.000	0.000	0.000	0.000
234	A	252	LEU	0	-0.017	0.005	39.882	0.000	0.000	0.000	0.000	0.000	0.000
235	A	253	THR	0	0.006	-0.035	40.942	0.001	0.001	0.000	0.000	0.000	0.000
236	A	254	ILE	0	-0.028	-0.010	37.870	0.000	0.000	0.000	0.000	0.000	0.000
237	A	255	LYS	1	0.980	1.010	42.400	0.006	0.006	0.000	0.000	0.000	0.000
238	A	256	PHE	0	-0.045	-0.040	45.058	0.000	0.000	0.000	0.000	0.000	0.000
239	A	257	GLY	0	-0.022	-0.016	45.847	0.001	0.001	0.000	0.000	0.000	0.000
240	A	258	ILE	0	-0.013	-0.009	42.576	0.000	0.000	0.000	0.000	0.000	0.000
241	A	259	GLU	-1	-0.867	-0.953	44.102	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	260	THR	0	-0.064	-0.024	47.344	0.000	0.000	0.000	0.000	0.000	0.000
243	A	261	MET	0	-0.054	-0.017	49.275	0.000	0.000	0.000	0.000	0.000	0.000
244	A	262	TYR	0	-0.009	-0.002	51.153	0.000	0.000	0.000	0.000	0.000	0.000
245	A	263	PRO	0	0.054	-0.008	52.522	0.000	0.000	0.000	0.000	0.000	0.000
246	A	264	ALA	0	0.011	0.005	52.787	0.000	0.000	0.000	0.000	0.000	0.000
247	A	265	LEU	0	0.004	0.007	47.297	0.001	0.001	0.000	0.000	0.000	0.000
248	A	266	GLY	0	-0.055	-0.019	49.125	0.000	0.000	0.000	0.000	0.000	0.000
249	A	267	LEU	0	-0.071	-0.026	51.004	0.000	0.000	0.000	0.000	0.000	0.000
250	A	268	HIS	0	0.045	0.017	48.512	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	269	GLU	-1	-0.913	-0.972	47.693	0.004	0.004	0.000	0.000	0.000	0.000
252	A	270	PHE	0	-0.011	-0.005	45.556	0.001	0.001	0.000	0.000	0.000	0.000
253	A	271	ALA	0	-0.011	0.004	44.187	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	272	GLY	0	0.024	0.015	41.462	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	273	GLU	-1	-0.756	-0.891	39.748	0.005	0.005	0.000	0.000	0.000	0.000
256	A	274	LEU	0	0.023	0.011	39.503	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	275	SER	0	0.046	0.035	38.394	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	276	THR	0	-0.044	-0.015	34.548	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	277	LEU	0	0.027	-0.007	35.109	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	278	GLU	-1	-0.910	-0.947	36.259	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	279	SER	0	-0.049	-0.029	32.102	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	280	LEU	0	-0.089	-0.037	31.418	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	281	MET	0	0.014	0.005	32.211	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	282	ASN	0	0.023	0.016	31.963	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	283	LEU	0	-0.029	-0.010	25.540	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	284	TYR	0	0.016	-0.013	28.509	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	285	GLN	0	-0.001	-0.013	29.849	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	286	GLN	0	-0.063	-0.031	26.608	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	287	MET	0	-0.040	-0.003	22.363	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	288	GLY	0	0.022	0.013	26.038	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	289	GLU	-1	-0.967	-0.988	26.312	-0.053	-0.053	0.000	0.000	0.000	0.000
272	A	290	THR	0	-0.008	-0.015	22.920	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	291	ALA	0	-0.014	-0.010	26.180	0.004	0.004	0.000	0.000	0.000	0.000
274	A	292	PRO	0	-0.008	-0.001	28.509	0.004	0.004	0.000	0.000	0.000	0.000
275	A	293	TYR	0	0.053	0.009	25.758	0.005	0.005	0.000	0.000	0.000	0.000
276	A	294	MET	0	-0.001	0.030	24.458	0.001	0.001	0.000	0.000	0.000	0.000
277	A	295	VAL	0	-0.021	-0.011	24.967	0.003	0.003	0.000	0.000	0.000	0.000
278	A	296	ILE	0	-0.021	-0.011	24.943	0.005	0.005	0.000	0.000	0.000	0.000
279	A	297	LEU	0	-0.018	0.006	20.342	0.005	0.005	0.000	0.000	0.000	0.000
280	A	298	GLU	-1	-0.900	-0.937	19.401	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	299	ASN	0	0.043	0.020	22.642	0.002	0.002	0.000	0.000	0.000	0.000
282	A	300	SER	0	0.039	0.019	22.861	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	301	ILE	0	0.019	0.016	22.698	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	302	GLN	0	0.049	0.017	26.510	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	303	ASN	0	-0.038	-0.032	28.745	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	304	LYS	1	0.909	0.978	26.824	0.003	0.003	0.000	0.000	0.000	0.000
287	A	305	PHE	0	0.019	0.014	28.882	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	306	SER	0	-0.023	-0.001	32.465	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	307	ALA	0	0.045	0.001	34.785	0.000	0.000	0.000	0.000	0.000	0.000
290	A	308	GLY	0	-0.034	-0.012	37.062	0.000	0.000	0.000	0.000	0.000	0.000
291	A	309	SER	0	-0.056	-0.049	33.665	0.002	0.002	0.000	0.000	0.000	0.000
292	A	310	TYR	0	-0.076	-0.035	36.008	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	311	PRO	0	0.021	0.023	39.838	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	312	LEU	0	0.009	0.019	42.346	0.000	0.000	0.000	0.000	0.000	0.000
295	A	313	LEU	0	0.031	0.016	42.698	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	314	TRP	0	0.020	0.006	41.993	0.000	0.000	0.000	0.000	0.000	0.000
297	A	315	SER	0	0.003	-0.011	44.090	0.000	0.000	0.000	0.000	0.000	0.000
298	A	316	TYR	0	0.028	0.008	47.255	0.000	0.000	0.000	0.000	0.000	0.000
299	A	317	ALA	0	0.005	0.008	45.594	0.000	0.000	0.000	0.000	0.000	0.000
300	A	318	MET	0	-0.055	-0.013	45.494	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	319	GLY	0	0.001	-0.010	48.491	0.000	0.000	0.000	0.000	0.000	0.000
302	A	320	VAL	0	-0.034	-0.015	50.347	0.000	0.000	0.000	0.000	0.000	0.000
303	A	321	GLY	0	0.029	0.024	49.872	0.000	0.000	0.000	0.000	0.000	0.000
304	A	322	VAL	0	-0.015	-0.008	50.814	0.000	0.000	0.000	0.000	0.000	0.000
305	A	323	GLU	-1	-0.918	-0.912	53.234	0.001	0.001	0.000	0.000	0.000	0.000
306	A	324	LEU	0	-0.027	-0.007	52.204	0.000	0.000	0.000	0.000	0.000	0.000
307	A	325	GLU	-1	-0.883	-0.954	50.244	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	326	ASN	0	-0.112	-0.035	54.700	0.000	0.000	0.000	0.000	0.000	0.000
309	A	327	SER	0	-0.008	-0.017	53.266	0.000	0.000	0.000	0.000	0.000	0.000
310	A	328	MET	0	-0.007	-0.002	51.962	0.000	0.000	0.000	0.000	0.000	0.000
311	A	329	GLY	0	-0.013	-0.027	52.524	0.000	0.000	0.000	0.000	0.000	0.000
312	A	330	GLY	0	0.052	0.035	48.768	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	331	LEU	0	-0.039	0.008	47.022	0.000	0.000	0.000	0.000	0.000	0.000
314	A	332	ASN	0	0.036	-0.006	43.811	0.001	0.001	0.000	0.000	0.000	0.000
315	A	333	PHE	0	-0.016	-0.001	44.733	0.000	0.000	0.000	0.000	0.000	0.000
316	A	334	GLY	0	0.004	0.017	46.270	0.001	0.001	0.000	0.000	0.000	0.000
317	A	335	ARG	1	0.897	0.934	39.021	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	336	SER	0	0.015	-0.005	41.990	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	337	TYR	0	0.017	0.018	38.399	0.000	0.000	0.000	0.000	0.000	0.000
320	A	338	PHE	0	-0.001	0.008	43.897	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	339	ASP	-1	-0.817	-0.915	46.389	0.009	0.009	0.000	0.000	0.000	0.000
322	A	340	PRO	0	0.016	-0.004	49.229	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	341	ALA	0	0.005	0.003	52.380	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	342	TYR	0	0.041	0.017	49.658	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	343	PHE	0	-0.008	0.047	50.466	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	344	ARG	1	0.889	0.931	52.243	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	345	LEU	0	-0.011	-0.005	52.449	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	346	GLY	0	0.048	-0.003	52.560	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	347	GLN	0	0.000	-0.052	53.380	0.000	0.000	0.000	0.000	0.000	0.000
330	A	348	GLU	-1	-0.840	-0.917	56.262	0.001	0.001	0.000	0.000	0.000	0.000
331	A	349	MET	0	-0.062	-0.011	54.302	0.000	0.000	0.000	0.000	0.000	0.000
332	A	350	VAL	0	0.029	0.028	54.767	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	351	ARG	1	0.868	0.920	57.242	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	352	ARG	1	0.944	0.966	60.138	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	353	SER	0	-0.040	-0.003	57.335	0.000	0.000	0.000	0.000	0.000	0.000
336	A	354	ALA	0	0.076	0.039	59.836	0.000	0.000	0.000	0.000	0.000	0.000
337	A	355	GLY	0	0.024	0.009	62.207	0.000	0.000	0.000	0.000	0.000	0.000
338	A	356	LYS	1	0.898	0.959	59.056	0.003	0.003	0.000	0.000	0.000	0.000
339	A	357	VAL	0	-0.030	-0.007	60.879	0.000	0.000	0.000	0.000	0.000	0.000
340	A	358	SER	0	0.038	0.011	63.543	0.000	0.000	0.000	0.000	0.000	0.000
341	A	359	SER	0	-0.024	-0.017	67.071	0.000	0.000	0.000	0.000	0.000	0.000
342	A	360	THR	0	-0.065	-0.032	64.410	0.000	0.000	0.000	0.000	0.000	0.000
343	A	361	LEU	0	0.054	0.032	66.875	0.000	0.000	0.000	0.000	0.000	0.000
344	A	362	ALA	0	-0.024	-0.018	68.309	0.000	0.000	0.000	0.000	0.000	0.000
345	A	363	SER	0	-0.068	-0.040	69.784	0.000	0.000	0.000	0.000	0.000	0.000
346	A	364	GLU	-1	-0.917	-0.965	66.540	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	365	LEU	0	-0.068	-0.033	71.263	0.000	0.000	0.000	0.000	0.000	0.000
348	A	366	GLY	0	-0.032	0.001	74.044	0.000	0.000	0.000	0.000	0.000	0.000
349	A	367	ILE	0	-0.057	-0.018	75.021	0.000	0.000	0.000	0.000	0.000	0.000
350	A	368	THR	0	0.004	0.004	75.451	0.000	0.000	0.000	0.000	0.000	0.000
351	A	369	ALA	0	0.073	0.014	73.806	0.000	0.000	0.000	0.000	0.000	0.000
352	A	370	GLU	-1	-0.963	-0.980	74.790	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	371	ASP	-1	-0.894	-0.953	76.960	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	372	ALA	0	-0.005	-0.002	71.884	0.000	0.000	0.000	0.000	0.000	0.000
355	A	373	ARG	1	0.902	0.949	71.978	0.001	0.001	0.000	0.000	0.000	0.000
356	A	374	LEU	0	0.067	0.034	71.906	0.000	0.000	0.000	0.000	0.000	0.000
357	A	375	VAL	0	0.013	0.016	70.226	0.000	0.000	0.000	0.000	0.000	0.000
358	A	376	SER	0	-0.022	-0.009	67.469	0.000	0.000	0.000	0.000	0.000	0.000
359	A	377	GLU	-1	-0.942	-0.976	68.176	0.000	0.000	0.000	0.000	0.000	0.000
360	A	378	ILE	0	0.026	0.004	69.184	0.000	0.000	0.000	0.000	0.000	0.000
361	A	379	ALA	0	-0.003	0.020	66.174	0.000	0.000	0.000	0.000	0.000	0.000
362	A	380	MET	0	-0.032	-0.022	63.712	0.000	0.000	0.000	0.000	0.000	0.000
363	A	381	HIS	0	-0.018	-0.004	65.260	0.000	0.000	0.000	0.000	0.000	0.000
364	A	382	THR	0	-0.019	-0.014	65.531	0.000	0.000	0.000	0.000	0.000	0.000
365	A	383	THR	0	-0.080	-0.037	60.532	0.000	0.000	0.000	0.000	0.000	0.000
366	A	384	GLU	-1	-0.972	-0.999	62.545	0.002	0.002	0.000	0.000	0.000	0.000
367	A	385	ASP	-1	-0.831	-0.881	63.601	0.001	0.001	0.000	0.000	0.000	0.000
368	A	386	LYS	1	0.890	0.927	58.997	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	387	ILE	0	0.018	0.015	63.193	0.000	0.000	0.000	0.000	0.000	0.000
370	A	388	SER	0	-0.003	-0.031	65.423	0.000	0.000	0.000	0.000	0.000	0.000
371	A	389	ARG	1	0.821	0.919	58.631	0.001	0.001	0.000	0.000	0.000	0.000
372	A	390	MET	0	-0.017	0.004	59.463	0.000	0.000	0.000	0.000	0.000	0.000
373	A	391	ALA	0	-0.012	-0.007	63.546	0.000	0.000	0.000	0.000	0.000	0.000
374	A	392	GLU	-1	-0.859	-0.926	65.090	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	393	GLU	-1	-0.809	-0.887	60.345	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	394	GLN	0	-0.026	-0.021	63.349	0.000	0.000	0.000	0.000	0.000	0.000
377	A	395	ALA	0	-0.007	0.003	65.204	0.000	0.000	0.000	0.000	0.000	0.000
378	A	396	ARG	1	0.772	0.869	60.925	0.003	0.003	0.000	0.000	0.000	0.000
379	A	397	HIS	0	0.016	-0.002	60.011	0.000	0.000	0.000	0.000	0.000	0.000
380	A	398	VAL	0	-0.007	0.002	64.865	0.000	0.000	0.000	0.000	0.000	0.000
381	A	399	LYS	1	0.834	0.910	67.793	0.003	0.003	0.000	0.000	0.000	0.000
382	A	400	ASN	0	0.038	0.004	63.636	0.000	0.000	0.000	0.000	0.000	0.000
383	A	401	GLY	0	0.039	0.027	65.977	0.000	0.000	0.000	0.000	0.000	0.000
384	A	402	LEU	0	-0.019	-0.018	66.736	0.000	0.000	0.000	0.000	0.000	0.000
385	A	403	GLU	-1	-0.791	-0.850	68.951	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	404	CYS	0	-0.010	-0.007	65.315	0.000	0.000	0.000	0.000	0.000	0.000
387	A	405	ILE	0	0.032	0.019	67.672	0.000	0.000	0.000	0.000	0.000	0.000
388	A	406	ARG	1	0.775	0.851	69.765	0.003	0.003	0.000	0.000	0.000	0.000
389	A	407	ALA	0	-0.031	-0.016	68.971	0.000	0.000	0.000	0.000	0.000	0.000
390	A	408	LEU	0	0.026	0.010	65.668	0.000	0.000	0.000	0.000	0.000	0.000
391	A	409	LYS	1	0.875	0.946	69.829	0.004	0.004	0.000	0.000	0.000	0.000
392	A	410	ALA	0	-0.084	-0.052	73.244	0.000	0.000	0.000	0.000	0.000	0.000
393	A	411	GLU	-1	-0.915	-0.951	70.252	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	412	PRO	0	-0.020	0.019	70.311	0.000	0.000	0.000	0.000	0.000	0.000
395	A	413	ILE	0	0.009	-0.023	64.132	0.000	0.000	0.000	0.000	0.000	0.000
396	A	414	GLY	0	0.002	0.012	66.440	0.000	0.000	0.000	0.000	0.000	0.000
397	A	415	SER	0	0.033	0.002	65.411	0.000	0.000	0.000	0.000	0.000	0.000
398	A	416	LEU	0	0.017	0.021	61.823	0.000	0.000	0.000	0.000	0.000	0.000
399	A	417	ALA	0	0.066	0.043	61.193	0.000	0.000	0.000	0.000	0.000	0.000
400	A	418	ILE	0	-0.030	-0.025	60.773	0.000	0.000	0.000	0.000	0.000	0.000
401	A	419	GLU	-1	-0.967	-0.970	61.641	-0.008	-0.008	0.000	0.000	0.000	0.000
402	A	420	GLU	-1	-0.923	-0.974	57.206	-0.011	-0.011	0.000	0.000	0.000	0.000
403	A	421	ALA	0	-0.017	-0.015	56.860	0.000	0.000	0.000	0.000	0.000	0.000
404	A	422	MET	0	-0.020	-0.006	57.212	0.000	0.000	0.000	0.000	0.000	0.000
405	A	423	ALA	0	-0.025	-0.025	56.162	0.000	0.000	0.000	0.000	0.000	0.000
406	A	424	ALA	0	-0.039	-0.010	53.371	0.000	0.000	0.000	0.000	0.000	0.000
407	A	425	TRP	0	-0.097	-0.068	53.277	0.000	0.000	0.000	0.000	0.000	0.000
408	A	426	SER	0	-0.089	-0.050	53.737	0.000	0.000	0.000	0.000	0.000	0.000
409	A	427	GLU	-1	-0.951	-0.933	49.423	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ILE)