FMO DATABASE

FMODB ID: 98J32

Calculation Name: 4XGJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XGJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q6D0N7

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	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	400
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5755817.545873
FMO2-HF: Nuclear repulsion	5609668.681814
FMO2-HF: Total energy	-146148.86406
FMO2-MP2: Total energy	-146579.072757

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:9:GLY)

Summations of interaction energy for fragment #1(A:9:GLY)

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.
-10.699	-7.211	3.011	-2.66	-3.838	-0.003

Interaction energy analysis for fragmet #1(A:9:GLY)

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 : -0.025

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	11	VAL	0	-0.006	-0.008	3.858	2.051	2.902	-0.006	-0.481	-0.364	0.001
4	A	12	LEU	0	-0.002	0.026	6.890	-0.090	-0.090	0.000	0.000	0.000	0.000
5	A	13	VAL	0	0.003	-0.009	9.976	0.188	0.188	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.006	0.003	13.274	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	15	ALA	0	-0.007	-0.004	16.332	0.040	0.040	0.000	0.000	0.000	0.000
8	A	16	ASP	-1	-0.792	-0.874	19.621	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	17	ASP	-1	-0.780	-0.883	23.025	-0.037	-0.037	0.000	0.000	0.000	0.000
10	A	18	PHE	0	0.057	0.033	22.805	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	19	THR	0	-0.040	-0.027	22.930	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	20	GLY	0	0.021	0.013	21.513	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	21	ALA	0	0.038	0.013	18.387	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	22	ASN	0	-0.014	-0.018	18.168	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.900	-0.953	19.407	-0.067	-0.067	0.000	0.000	0.000	0.000
16	A	24	ALA	0	0.017	0.008	14.676	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	25	GLY	0	0.037	0.021	14.605	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	26	VAL	0	-0.024	-0.015	15.702	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	27	GLY	0	0.046	0.026	15.797	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	28	LEU	0	-0.017	-0.027	9.329	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	29	ALA	0	0.015	0.018	12.253	-0.060	-0.060	0.000	0.000	0.000	0.000
22	A	30	GLN	0	-0.063	-0.027	14.731	0.019	0.019	0.000	0.000	0.000	0.000
23	A	31	HIS	0	-0.009	-0.018	11.263	0.019	0.019	0.000	0.000	0.000	0.000
24	A	32	GLY	0	-0.011	-0.011	11.340	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	33	ALA	0	-0.030	0.001	9.063	-0.083	-0.083	0.000	0.000	0.000	0.000
26	A	34	ARG	1	0.832	0.885	7.888	1.303	1.303	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.014	0.000	10.452	-0.181	-0.181	0.000	0.000	0.000	0.000
28	A	36	SER	0	-0.011	-0.003	12.750	0.112	0.112	0.000	0.000	0.000	0.000
29	A	37	VAL	0	0.003	-0.002	15.063	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	38	VAL	0	-0.011	-0.006	15.939	0.005	0.005	0.000	0.000	0.000	0.000
31	A	39	PHE	0	-0.035	-0.028	18.832	0.019	0.019	0.000	0.000	0.000	0.000
32	A	40	ASP	-1	-0.794	-0.886	21.434	-0.122	-0.122	0.000	0.000	0.000	0.000
33	A	41	VAL	0	0.044	0.029	18.016	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	42	ASN	0	-0.076	-0.052	18.734	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	43	THR	0	-0.094	-0.054	20.584	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	44	LEU	0	-0.025	-0.006	14.066	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	45	HIS	0	0.017	0.000	15.266	0.009	0.009	0.000	0.000	0.000	0.000
38	A	46	ALA	0	0.061	0.019	12.151	-0.057	-0.057	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.923	-0.963	11.207	-0.638	-0.638	0.000	0.000	0.000	0.000
40	A	48	LEU	0	-0.055	-0.021	12.081	-0.076	-0.076	0.000	0.000	0.000	0.000
41	A	49	LEU	0	-0.047	-0.013	8.150	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	50	GLY	0	-0.063	-0.014	7.331	-0.513	-0.513	0.000	0.000	0.000	0.000
43	A	51	ASP	-1	-0.840	-0.901	6.147	-1.326	-1.326	0.000	0.000	0.000	0.000
44	A	52	ALA	0	0.017	-0.009	6.366	-0.708	-0.708	0.000	0.000	0.000	0.000
45	A	53	VAL	0	0.019	0.023	8.996	0.176	0.176	0.000	0.000	0.000	0.000
46	A	54	VAL	0	-0.006	-0.002	12.047	0.074	0.074	0.000	0.000	0.000	0.000
47	A	55	ILE	0	0.019	0.002	14.964	0.009	0.009	0.000	0.000	0.000	0.000
48	A	56	ASN	0	-0.007	-0.022	17.528	0.042	0.042	0.000	0.000	0.000	0.000
49	A	57	THR	0	-0.002	-0.017	19.879	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	58	ASP	-1	-0.902	-0.930	22.403	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	59	SER	0	-0.030	-0.043	24.409	0.000	0.000	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.783	0.868	24.520	0.017	0.017	0.000	0.000	0.000	0.000
53	A	61	ALA	0	0.020	-0.001	28.067	0.006	0.006	0.000	0.000	0.000	0.000
54	A	62	ALA	0	-0.044	-0.003	28.924	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	63	ARG	1	0.843	0.885	30.999	0.001	0.001	0.000	0.000	0.000	0.000
56	A	64	ASP	-1	-0.809	-0.906	29.189	0.020	0.020	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.767	-0.849	27.966	0.006	0.006	0.000	0.000	0.000	0.000
58	A	66	VAL	0	-0.036	-0.024	27.628	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	67	ALA	0	0.002	0.002	25.624	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	68	SER	0	-0.033	-0.018	23.687	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	69	GLN	0	0.006	-0.007	22.783	0.000	0.000	0.000	0.000	0.000	0.000
62	A	70	ARG	1	0.853	0.919	22.688	0.036	0.036	0.000	0.000	0.000	0.000
63	A	71	THR	0	-0.018	-0.014	18.517	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.017	0.006	18.106	0.000	0.000	0.000	0.000	0.000	0.000
65	A	73	ALA	0	-0.035	-0.018	18.146	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	74	ALA	0	-0.004	-0.001	16.605	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	75	VAL	0	-0.022	-0.009	12.691	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	76	ALA	0	0.033	0.021	13.522	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	77	ALA	0	-0.019	-0.010	15.390	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	78	TRP	0	0.025	0.018	6.094	0.024	0.024	0.000	0.000	0.000	0.000
71	A	79	GLN	0	0.000	-0.020	10.777	-0.117	-0.117	0.000	0.000	0.000	0.000
72	A	80	ALA	0	-0.047	-0.016	11.827	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	81	VAL	0	-0.044	-0.009	12.326	0.006	0.006	0.000	0.000	0.000	0.000
74	A	82	GLY	0	-0.033	-0.022	10.352	-0.064	-0.064	0.000	0.000	0.000	0.000
75	A	83	GLY	0	-0.025	-0.007	7.589	-0.164	-0.164	0.000	0.000	0.000	0.000
76	A	84	LYS	1	0.924	0.953	4.339	1.007	1.120	-0.001	-0.021	-0.090	0.000
77	A	85	GLY	0	0.017	-0.014	2.419	-5.218	-2.940	2.189	-2.757	-1.710	-0.010
78	A	86	TRP	0	-0.009	0.006	2.959	1.792	0.408	0.069	1.795	-0.480	0.000
79	A	87	ILE	0	0.042	0.022	6.419	-0.670	-0.670	0.000	0.000	0.000	0.000
80	A	88	ILE	0	-0.007	0.003	9.914	0.110	0.110	0.000	0.000	0.000	0.000
81	A	89	LYS	1	0.834	0.927	12.947	-0.131	-0.131	0.000	0.000	0.000	0.000
82	A	90	LYS	1	0.819	0.914	16.425	0.042	0.042	0.000	0.000	0.000	0.000
83	A	91	ILE	0	-0.006	-0.003	18.358	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	92	ASP	-1	-0.690	-0.799	22.031	0.016	0.016	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.029	-0.013	24.714	0.010	0.010	0.000	0.000	0.000	0.000
86	A	94	THR	0	-0.089	-0.066	25.614	0.004	0.004	0.000	0.000	0.000	0.000
87	A	95	LEU	0	0.039	0.015	26.397	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	96	ARG	1	0.868	0.918	28.442	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	97	GLY	0	0.037	0.016	27.455	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	98	ASN	0	-0.032	-0.005	26.910	0.011	0.011	0.000	0.000	0.000	0.000
91	A	99	LEU	0	0.016	0.008	24.455	0.005	0.005	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.066	0.028	24.073	0.012	0.012	0.000	0.000	0.000	0.000
93	A	101	ALA	0	0.046	0.021	25.112	0.009	0.009	0.000	0.000	0.000	0.000
94	A	102	GLU	-1	-0.777	-0.859	21.700	0.021	0.021	0.000	0.000	0.000	0.000
95	A	103	VAL	0	0.013	0.001	19.701	0.009	0.009	0.000	0.000	0.000	0.000
96	A	104	ALA	0	-0.004	0.004	20.064	0.023	0.023	0.000	0.000	0.000	0.000
97	A	105	ALA	0	-0.016	0.003	20.953	0.011	0.011	0.000	0.000	0.000	0.000
98	A	106	ALA	0	-0.003	-0.011	16.310	0.002	0.002	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.019	-0.009	16.054	0.026	0.026	0.000	0.000	0.000	0.000
100	A	108	SER	0	-0.047	-0.025	17.306	0.016	0.016	0.000	0.000	0.000	0.000
101	A	109	ALA	0	-0.024	-0.004	16.438	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	110	ALA	0	-0.039	-0.023	12.747	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	111	ASP	-1	-0.980	-0.970	13.295	0.264	0.264	0.000	0.000	0.000	0.000
104	A	112	VAL	0	0.009	0.020	12.159	0.037	0.037	0.000	0.000	0.000	0.000
105	A	113	PRO	0	-0.006	0.001	15.562	-0.045	-0.045	0.000	0.000	0.000	0.000
106	A	114	VAL	0	0.022	0.015	16.992	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	115	ALA	0	-0.007	0.001	16.183	0.061	0.061	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.029	-0.010	15.117	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	117	ILE	0	-0.019	-0.020	17.653	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	118	ALA	0	0.042	0.025	18.936	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	119	ALA	0	0.021	-0.006	20.319	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	120	ALA	0	-0.019	0.031	22.706	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	121	SER	0	0.027	-0.011	21.723	0.001	0.001	0.000	0.000	0.000	0.000
114	A	122	PRO	0	0.047	0.039	22.862	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	123	THR	0	-0.007	-0.002	22.828	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.015	0.001	23.685	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	125	GLY	0	0.002	0.007	27.270	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	126	ARG	1	0.822	0.915	26.329	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	127	VAL	0	0.002	0.007	26.334	0.006	0.006	0.000	0.000	0.000	0.000
120	A	128	THR	0	-0.033	-0.007	24.977	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.831	0.886	27.722	-0.067	-0.067	0.000	0.000	0.000	0.000
122	A	130	GLN	0	-0.008	-0.025	30.744	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.053	0.044	28.639	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	132	GLU	-1	-0.878	-0.910	29.638	0.062	0.062	0.000	0.000	0.000	0.000
125	A	133	VAL	0	-0.009	-0.002	27.452	0.004	0.004	0.000	0.000	0.000	0.000
126	A	134	TRP	0	-0.044	-0.028	30.118	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	135	VAL	0	0.024	-0.005	30.735	0.002	0.002	0.000	0.000	0.000	0.000
128	A	136	ASN	0	-0.038	-0.022	32.779	0.000	0.000	0.000	0.000	0.000	0.000
129	A	137	GLY	0	-0.014	0.000	34.819	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	138	ARG	1	0.904	0.963	36.248	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.892	0.922	35.234	-0.053	-0.053	0.000	0.000	0.000	0.000
132	A	140	LEU	0	0.009	0.002	30.740	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	141	THR	0	-0.009	-0.015	34.492	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.894	-0.925	37.713	0.035	0.035	0.000	0.000	0.000	0.000
135	A	143	THR	0	-0.066	-0.055	36.070	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.886	-0.953	37.982	0.006	0.006	0.000	0.000	0.000	0.000
137	A	145	PHE	0	-0.013	-0.016	31.892	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	146	ALA	0	0.044	0.028	34.861	0.000	0.000	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.052	-0.029	36.974	0.000	0.000	0.000	0.000	0.000	0.000
140	A	148	ASP	-1	-0.830	-0.931	37.874	0.003	0.003	0.000	0.000	0.000	0.000
141	A	149	PRO	0	-0.022	-0.006	36.873	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	150	LYS	1	0.815	0.895	35.211	0.010	0.010	0.000	0.000	0.000	0.000
143	A	151	THR	0	0.000	0.005	31.590	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	152	PRO	0	0.010	0.029	34.695	0.001	0.001	0.000	0.000	0.000	0.000
145	A	153	VAL	0	-0.043	-0.018	32.836	0.003	0.003	0.000	0.000	0.000	0.000
146	A	154	THR	0	-0.035	-0.035	35.145	0.001	0.001	0.000	0.000	0.000	0.000
147	A	155	SER	0	0.013	-0.007	34.427	0.001	0.001	0.000	0.000	0.000	0.000
148	A	156	ALA	0	0.032	0.021	33.024	0.000	0.000	0.000	0.000	0.000	0.000
149	A	157	SER	0	-0.012	0.020	31.372	0.007	0.007	0.000	0.000	0.000	0.000
150	A	158	ILE	0	0.059	0.012	25.047	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	159	ALA	0	0.045	0.022	28.483	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	160	ALA	0	-0.029	-0.020	29.600	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	161	ARG	1	0.793	0.884	29.525	-0.051	-0.051	0.000	0.000	0.000	0.000
154	A	162	LEU	0	-0.025	-0.002	24.393	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	163	ALA	0	0.025	0.006	28.433	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	164	GLU	-1	-0.864	-0.901	31.538	0.040	0.040	0.000	0.000	0.000	0.000
157	A	165	GLN	0	-0.066	-0.051	28.762	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	166	THR	0	-0.048	-0.018	25.775	0.001	0.001	0.000	0.000	0.000	0.000
159	A	167	ALA	0	0.027	0.013	28.889	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	168	LEU	0	-0.030	-0.004	22.924	0.003	0.003	0.000	0.000	0.000	0.000
161	A	169	PRO	0	0.000	0.012	26.140	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	170	VAL	0	0.036	0.009	25.815	0.017	0.017	0.000	0.000	0.000	0.000
163	A	171	ALA	0	0.005	0.009	25.825	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	172	GLU	-1	-0.887	-0.942	25.957	0.124	0.124	0.000	0.000	0.000	0.000
165	A	173	ILE	0	0.003	0.018	22.751	0.001	0.001	0.000	0.000	0.000	0.000
166	A	174	HIS	0	0.021	-0.010	26.430	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.007	-0.018	26.475	0.008	0.008	0.000	0.000	0.000	0.000
168	A	176	ASP	-1	-0.929	-0.970	27.397	0.120	0.120	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.842	-0.908	27.198	0.173	0.173	0.000	0.000	0.000	0.000
170	A	178	VAL	0	-0.023	-0.012	22.294	0.019	0.019	0.000	0.000	0.000	0.000
171	A	179	ARG	1	0.841	0.875	23.548	-0.110	-0.110	0.000	0.000	0.000	0.000
172	A	180	GLN	0	-0.040	0.006	25.448	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	181	ALA	0	0.025	0.000	22.989	0.021	0.021	0.000	0.000	0.000	0.000
174	A	182	ASN	0	-0.028	-0.014	22.050	0.023	0.023	0.000	0.000	0.000	0.000
175	A	183	LEU	0	0.028	0.027	19.850	0.008	0.008	0.000	0.000	0.000	0.000
176	A	184	ALA	0	0.062	0.020	17.395	0.001	0.001	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.008	0.001	19.041	0.017	0.017	0.000	0.000	0.000	0.000
178	A	186	ARG	1	0.842	0.915	21.950	-0.191	-0.191	0.000	0.000	0.000	0.000
179	A	187	LEU	0	0.002	-0.007	17.385	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	188	GLN	0	-0.016	-0.027	18.485	0.048	0.048	0.000	0.000	0.000	0.000
181	A	189	GLN	0	-0.090	-0.058	20.586	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	190	LEU	0	0.010	0.002	23.055	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	191	ALA	0	-0.009	-0.001	20.096	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	192	ASP	-1	-0.885	-0.927	22.134	0.247	0.247	0.000	0.000	0.000	0.000
185	A	193	GLU	-1	-0.937	-0.959	24.507	0.152	0.152	0.000	0.000	0.000	0.000
186	A	194	GLY	0	-0.027	-0.005	25.399	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	195	THR	0	-0.066	-0.039	23.872	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	196	ARG	1	0.830	0.901	19.056	-0.210	-0.210	0.000	0.000	0.000	0.000
189	A	197	LEU	0	-0.025	-0.013	20.776	0.024	0.024	0.000	0.000	0.000	0.000
190	A	198	ILE	0	0.038	0.024	20.130	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	199	ILE	0	-0.016	-0.007	21.438	0.016	0.016	0.000	0.000	0.000	0.000
192	A	200	LEU	0	-0.012	-0.014	19.791	0.004	0.004	0.000	0.000	0.000	0.000
193	A	201	ASP	-1	-0.725	-0.860	23.671	0.112	0.112	0.000	0.000	0.000	0.000
194	A	202	THR	0	-0.103	-0.071	22.481	0.023	0.023	0.000	0.000	0.000	0.000
195	A	203	ASP	-1	-0.860	-0.913	24.867	0.069	0.069	0.000	0.000	0.000	0.000
196	A	204	VAL	0	0.000	-0.005	24.321	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	205	GLN	0	0.013	-0.016	17.401	0.005	0.005	0.000	0.000	0.000	0.000
198	A	206	ASP	-1	-0.884	-0.945	19.633	0.145	0.145	0.000	0.000	0.000	0.000
199	A	207	ASP	-1	-0.714	-0.823	20.235	0.170	0.170	0.000	0.000	0.000	0.000
200	A	208	LEU	0	-0.006	0.004	17.646	0.032	0.032	0.000	0.000	0.000	0.000
201	A	209	THR	0	0.003	-0.003	15.385	0.054	0.054	0.000	0.000	0.000	0.000
202	A	210	HIS	0	-0.052	-0.011	15.657	0.080	0.080	0.000	0.000	0.000	0.000
203	A	211	ILE	0	0.010	0.006	16.585	0.047	0.047	0.000	0.000	0.000	0.000
204	A	212	VAL	0	-0.002	-0.003	11.035	0.081	0.081	0.000	0.000	0.000	0.000
205	A	213	ASN	0	-0.027	-0.026	12.459	0.216	0.216	0.000	0.000	0.000	0.000
206	A	214	ALA	0	-0.014	-0.008	14.082	0.063	0.063	0.000	0.000	0.000	0.000
207	A	215	ALA	0	0.021	-0.001	12.509	0.020	0.020	0.000	0.000	0.000	0.000
208	A	216	ARG	1	0.835	0.915	6.414	-1.025	-1.025	0.000	0.000	0.000	0.000
209	A	217	ALA	0	-0.038	0.000	10.881	0.066	0.066	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.013	0.014	13.056	-0.111	-0.111	0.000	0.000	0.000	0.000
211	A	219	PRO	0	-0.046	-0.020	12.226	0.131	0.131	0.000	0.000	0.000	0.000
212	A	220	PHE	0	0.003	-0.010	11.239	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	221	ARG	1	0.900	0.958	3.175	-8.019	-6.839	0.077	-0.691	-0.565	0.007
214	A	222	PRO	0	0.030	0.022	10.011	-0.146	-0.146	0.000	0.000	0.000	0.000
215	A	223	LEU	0	-0.023	-0.002	11.675	0.111	0.111	0.000	0.000	0.000	0.000
216	A	224	LEU	0	0.007	0.006	10.846	-0.045	-0.045	0.000	0.000	0.000	0.000
217	A	225	VAL	0	0.034	0.005	14.226	-0.066	-0.066	0.000	0.000	0.000	0.000
218	A	226	GLY	0	0.045	0.013	17.618	0.008	0.008	0.000	0.000	0.000	0.000
219	A	227	SER	0	-0.016	-0.014	19.350	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	228	ALA	0	0.005	-0.004	18.392	0.010	0.010	0.000	0.000	0.000	0.000
221	A	229	GLY	0	0.101	0.044	17.537	0.003	0.003	0.000	0.000	0.000	0.000
222	A	230	LEU	0	0.022	0.028	14.976	0.016	0.016	0.000	0.000	0.000	0.000
223	A	231	SER	0	0.019	-0.002	13.606	0.044	0.044	0.000	0.000	0.000	0.000
224	A	232	ASP	-1	-0.899	-0.948	12.874	-0.044	-0.044	0.000	0.000	0.000	0.000
225	A	233	ALA	0	-0.035	0.003	13.689	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	234	LEU	0	-0.004	-0.004	7.750	0.064	0.064	0.000	0.000	0.000	0.000
227	A	235	ALA	0	-0.040	-0.023	8.886	0.012	0.012	0.000	0.000	0.000	0.000
228	A	236	THR	0	-0.039	-0.037	9.766	-0.090	-0.090	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.002	-0.006	9.457	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	238	GLN	0	-0.081	-0.053	2.471	0.755	1.205	0.683	-0.505	-0.629	-0.001
231	A	239	ASP	-1	-0.970	-0.967	5.782	-0.285	-0.285	0.000	0.000	0.000	0.000
232	A	240	PHE	0	-0.006	0.007	5.380	-0.073	-0.073	0.000	0.000	0.000	0.000
233	A	241	THR	0	-0.025	-0.025	8.219	0.127	0.127	0.000	0.000	0.000	0.000
234	A	242	ARG	1	0.913	0.985	10.701	0.191	0.191	0.000	0.000	0.000	0.000
235	A	243	LYS	1	0.884	0.935	13.945	0.297	0.297	0.000	0.000	0.000	0.000
236	A	244	THR	0	-0.007	0.010	16.292	-0.027	-0.027	0.000	0.000	0.000	0.000
237	A	245	GLU	-1	-0.841	-0.910	19.458	-0.186	-0.186	0.000	0.000	0.000	0.000
238	A	246	LYS	1	0.828	0.892	20.680	0.188	0.188	0.000	0.000	0.000	0.000
239	A	247	PRO	0	0.002	0.031	21.996	0.007	0.007	0.000	0.000	0.000	0.000
240	A	248	LEU	0	-0.011	-0.006	24.418	0.009	0.009	0.000	0.000	0.000	0.000
241	A	249	LEU	0	0.031	0.018	27.200	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	250	ALA	0	-0.028	-0.019	29.971	0.004	0.004	0.000	0.000	0.000	0.000
243	A	251	VAL	0	0.012	0.001	31.743	0.001	0.001	0.000	0.000	0.000	0.000
244	A	252	VAL	0	-0.045	-0.030	34.143	0.002	0.002	0.000	0.000	0.000	0.000
245	A	253	GLY	0	0.084	0.034	36.751	0.001	0.001	0.000	0.000	0.000	0.000
246	A	254	SER	0	-0.059	-0.028	39.010	0.004	0.004	0.000	0.000	0.000	0.000
247	A	255	MET	0	0.012	0.018	38.995	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	256	SER	0	-0.042	-0.010	39.794	0.002	0.002	0.000	0.000	0.000	0.000
249	A	257	ASP	-1	-0.773	-0.896	38.686	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	258	ILE	0	0.008	0.011	35.963	0.000	0.000	0.000	0.000	0.000	0.000
251	A	259	ALA	0	0.008	0.014	35.312	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	260	GLN	0	0.016	0.009	34.079	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.848	0.913	32.682	0.006	0.006	0.000	0.000	0.000	0.000
254	A	262	GLN	0	-0.037	-0.015	30.945	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	263	ILE	0	0.018	0.005	29.518	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	264	ALA	0	-0.072	-0.029	28.372	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	265	ALA	0	0.038	0.008	26.818	0.002	0.002	0.000	0.000	0.000	0.000
258	A	266	ALA	0	-0.003	-0.006	24.972	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	267	ARG	1	0.936	0.959	23.659	0.008	0.008	0.000	0.000	0.000	0.000
260	A	268	LEU	0	-0.041	-0.009	22.184	0.005	0.005	0.000	0.000	0.000	0.000
261	A	269	ARG	1	0.718	0.813	19.154	0.145	0.145	0.000	0.000	0.000	0.000
262	A	270	SER	0	0.037	0.014	14.273	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	271	ASP	-1	-0.822	-0.892	16.933	-0.184	-0.184	0.000	0.000	0.000	0.000
264	A	272	VAL	0	-0.035	-0.012	18.619	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	273	THR	0	-0.005	-0.009	22.288	0.010	0.010	0.000	0.000	0.000	0.000
266	A	274	LEU	0	-0.057	-0.033	24.487	0.000	0.000	0.000	0.000	0.000	0.000
267	A	275	VAL	0	0.014	0.001	28.053	0.000	0.000	0.000	0.000	0.000	0.000
268	A	276	GLU	-1	-0.865	-0.925	30.900	-0.024	-0.024	0.000	0.000	0.000	0.000
269	A	277	ILE	0	-0.037	-0.014	33.643	0.001	0.001	0.000	0.000	0.000	0.000
270	A	278	ASP	-1	-0.769	-0.894	37.311	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	279	ILE	0	0.011	-0.006	39.953	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	280	ASN	0	-0.081	-0.058	43.252	0.001	0.001	0.000	0.000	0.000	0.000
273	A	281	ALA	0	0.023	0.003	41.637	0.000	0.000	0.000	0.000	0.000	0.000
274	A	282	LEU	0	-0.023	0.012	41.825	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	283	PHE	0	-0.019	0.001	44.948	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	284	SER	0	-0.050	-0.013	45.151	0.001	0.001	0.000	0.000	0.000	0.000
277	A	285	PRO	0	0.019	-0.008	47.566	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	286	ASP	-1	-0.860	-0.916	43.480	-0.025	-0.025	0.000	0.000	0.000	0.000
279	A	287	SER	0	-0.036	-0.009	43.085	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	288	SER	0	0.000	-0.002	42.488	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	289	THR	0	-0.002	-0.032	40.135	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	290	VAL	0	-0.016	-0.008	38.270	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	291	MET	0	-0.022	0.009	37.577	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	292	ALA	0	0.007	-0.003	37.291	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	293	SER	0	-0.029	-0.017	33.386	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	294	GLN	0	0.059	0.029	33.200	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	295	CYS	0	-0.008	-0.005	32.822	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	296	GLU	-1	-0.812	-0.911	30.067	-0.083	-0.083	0.000	0.000	0.000	0.000
289	A	297	ASP	-1	-0.869	-0.913	28.879	-0.061	-0.061	0.000	0.000	0.000	0.000
290	A	298	ALA	0	0.027	-0.006	27.776	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	299	LEU	0	-0.040	-0.006	27.746	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	300	LYS	1	0.799	0.900	24.770	0.058	0.058	0.000	0.000	0.000	0.000
293	A	301	ALA	0	0.016	0.014	23.385	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	302	LEU	0	0.007	-0.003	22.786	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	303	THR	0	-0.023	-0.037	23.353	-0.017	-0.017	0.000	0.000	0.000	0.000
296	A	304	ASN	0	-0.086	-0.034	19.155	-0.035	-0.035	0.000	0.000	0.000	0.000
297	A	305	GLY	0	0.056	0.031	18.451	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	306	HIS	0	0.002	0.018	17.471	0.001	0.001	0.000	0.000	0.000	0.000
299	A	307	HIS	0	-0.007	-0.010	21.284	0.015	0.015	0.000	0.000	0.000	0.000
300	A	308	CYS	0	-0.023	0.015	24.083	0.010	0.010	0.000	0.000	0.000	0.000
301	A	309	ILE	0	-0.019	-0.021	26.693	0.003	0.003	0.000	0.000	0.000	0.000
302	A	310	ILE	0	0.059	0.041	29.561	0.005	0.005	0.000	0.000	0.000	0.000
303	A	311	ARG	1	0.815	0.894	32.181	0.028	0.028	0.000	0.000	0.000	0.000
304	A	312	THR	0	0.057	0.020	34.881	0.001	0.001	0.000	0.000	0.000	0.000
305	A	313	CYS	0	-0.045	-0.009	36.726	0.001	0.001	0.000	0.000	0.000	0.000
306	A	333	GLN	0	0.019	-0.004	52.037	0.000	0.000	0.000	0.000	0.000	0.000
307	A	334	GLN	0	0.073	0.027	51.659	0.000	0.000	0.000	0.000	0.000	0.000
308	A	335	LEU	0	-0.011	0.020	47.657	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	336	GLY	0	0.027	0.011	47.108	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	337	GLU	-1	-0.898	-0.949	47.075	-0.024	-0.024	0.000	0.000	0.000	0.000
311	A	338	THR	0	0.002	-0.003	47.363	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	339	ILE	0	-0.001	0.001	42.392	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	340	SER	0	-0.063	-0.043	43.290	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	341	HIS	0	-0.015	-0.017	43.824	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	342	TYR	0	-0.021	-0.023	39.337	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	343	LEU	0	0.029	0.004	37.821	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	344	GLY	0	0.019	0.023	39.423	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	345	GLU	-1	-0.812	-0.884	41.086	-0.043	-0.043	0.000	0.000	0.000	0.000
319	A	346	LEU	0	0.016	0.021	35.582	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	347	THR	0	-0.021	-0.035	35.749	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	348	ARG	1	0.798	0.879	36.975	0.043	0.043	0.000	0.000	0.000	0.000
322	A	349	SER	0	-0.038	-0.037	38.362	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	350	ILE	0	0.021	0.008	32.094	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	351	VAL	0	-0.032	-0.020	34.029	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	352	GLN	0	-0.049	-0.018	35.471	0.000	0.000	0.000	0.000	0.000	0.000
326	A	353	ALA	0	-0.017	0.006	34.126	0.001	0.001	0.000	0.000	0.000	0.000
327	A	354	LEU	0	-0.063	-0.017	28.842	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	367	LEU	0	0.001	0.024	24.541	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	368	PRO	0	-0.024	-0.023	28.008	0.007	0.007	0.000	0.000	0.000	0.000
330	A	369	GLY	0	0.015	-0.010	27.265	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	370	GLY	0	-0.025	-0.024	28.205	0.003	0.003	0.000	0.000	0.000	0.000
332	A	371	LEU	0	0.000	0.013	30.677	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	372	TYR	0	0.010	-0.002	32.228	0.003	0.003	0.000	0.000	0.000	0.000
334	A	373	LEU	0	0.021	0.023	34.132	0.002	0.002	0.000	0.000	0.000	0.000
335	A	374	SER	0	-0.015	-0.021	37.413	0.003	0.003	0.000	0.000	0.000	0.000
336	A	375	GLY	0	0.037	0.017	39.126	0.001	0.001	0.000	0.000	0.000	0.000
337	A	376	GLY	0	0.016	-0.010	42.042	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	377	ASP	-1	-0.850	-0.930	44.356	-0.031	-0.031	0.000	0.000	0.000	0.000
339	A	378	ILE	0	0.015	0.009	39.438	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	379	ALA	0	-0.020	-0.007	41.140	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	380	ILE	0	0.004	0.000	42.094	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	381	ALA	0	0.033	0.035	44.331	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	382	VAL	0	0.041	0.008	38.430	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	383	ALA	0	-0.023	-0.014	41.902	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	384	THR	0	-0.038	-0.035	43.068	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	385	ALA	0	-0.011	0.007	42.826	0.000	0.000	0.000	0.000	0.000	0.000
347	A	386	LEU	0	-0.031	-0.011	38.278	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	387	GLY	0	0.021	0.008	42.405	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	388	ALA	0	-0.034	-0.015	43.604	0.000	0.000	0.000	0.000	0.000	0.000
350	A	389	THR	0	0.001	0.004	45.510	0.002	0.002	0.000	0.000	0.000	0.000
351	A	390	GLY	0	-0.014	-0.013	46.778	0.002	0.002	0.000	0.000	0.000	0.000
352	A	391	PHE	0	-0.030	-0.010	39.533	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	392	GLN	0	0.029	0.022	43.176	0.000	0.000	0.000	0.000	0.000	0.000
354	A	393	ILE	0	-0.006	-0.003	41.656	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	394	LYS	1	0.839	0.911	38.661	0.060	0.060	0.000	0.000	0.000	0.000
356	A	395	GLY	0	0.022	0.016	38.666	0.000	0.000	0.000	0.000	0.000	0.000
357	A	396	GLN	0	-0.046	-0.023	38.119	0.002	0.002	0.000	0.000	0.000	0.000
358	A	397	ILE	0	0.037	0.029	31.706	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	398	ALA	0	0.075	0.016	32.907	0.004	0.004	0.000	0.000	0.000	0.000
360	A	399	SER	0	-0.043	-0.017	34.724	0.003	0.003	0.000	0.000	0.000	0.000
361	A	400	CYS	0	-0.088	-0.020	37.155	0.003	0.003	0.000	0.000	0.000	0.000
362	A	401	VAL	0	0.028	0.019	34.695	0.001	0.001	0.000	0.000	0.000	0.000
363	A	402	PRO	0	0.001	0.008	37.205	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	403	TRP	0	0.048	0.021	35.806	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	404	GLY	0	0.040	0.010	37.818	0.003	0.003	0.000	0.000	0.000	0.000
366	A	405	TYR	0	0.026	0.020	35.254	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	406	LEU	0	0.022	0.016	39.847	0.004	0.004	0.000	0.000	0.000	0.000
368	A	407	LEU	0	-0.009	-0.001	41.921	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	408	ASN	0	-0.038	-0.044	44.788	0.000	0.000	0.000	0.000	0.000	0.000
370	A	409	SER	0	0.023	0.028	41.031	0.000	0.000	0.000	0.000	0.000	0.000
371	A	410	ILE	0	-0.015	-0.013	39.533	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	411	VAL	0	0.042	0.028	36.106	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	412	GLY	0	-0.003	0.011	36.600	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	413	MET	0	-0.067	-0.039	36.511	0.003	0.003	0.000	0.000	0.000	0.000
375	A	414	THR	0	0.008	0.005	32.158	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	415	PRO	0	-0.047	-0.019	31.514	0.007	0.007	0.000	0.000	0.000	0.000
377	A	416	VAL	0	0.009	0.006	33.920	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	417	MET	0	-0.011	-0.007	31.278	0.002	0.002	0.000	0.000	0.000	0.000
379	A	418	THR	0	-0.034	-0.010	36.180	0.002	0.002	0.000	0.000	0.000	0.000
380	A	419	LYS	1	0.880	0.924	36.220	0.035	0.035	0.000	0.000	0.000	0.000
381	A	420	ALA	0	0.037	0.042	39.443	0.001	0.001	0.000	0.000	0.000	0.000
382	A	421	GLY	0	0.054	0.022	40.933	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	422	GLY	0	-0.022	-0.017	41.485	0.001	0.001	0.000	0.000	0.000	0.000
384	A	423	PHE	0	-0.002	0.000	40.725	0.001	0.001	0.000	0.000	0.000	0.000
385	A	424	GLY	0	0.066	0.024	37.197	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	425	ASN	0	-0.019	-0.012	32.823	0.001	0.001	0.000	0.000	0.000	0.000
387	A	426	GLU	-1	-0.873	-0.949	30.356	-0.013	-0.013	0.000	0.000	0.000	0.000
388	A	427	THR	0	0.004	-0.011	28.754	0.000	0.000	0.000	0.000	0.000	0.000
389	A	428	THR	0	-0.017	-0.009	29.461	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	429	LEU	0	0.015	0.008	28.578	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	430	LEU	0	0.054	0.027	23.926	-0.008	-0.008	0.000	0.000	0.000	0.000
392	A	431	ASP	-1	-0.843	-0.909	26.188	-0.064	-0.064	0.000	0.000	0.000	0.000
393	A	432	VAL	0	-0.066	-0.039	28.676	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	433	LEU	0	-0.045	-0.011	23.555	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	434	ARG	1	0.894	0.913	23.920	0.100	0.100	0.000	0.000	0.000	0.000
396	A	435	PHE	0	-0.020	-0.011	24.971	-0.010	-0.010	0.000	0.000	0.000	0.000
397	A	436	ILE	0	-0.022	-0.010	25.657	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	437	GLU	-1	-0.741	-0.841	20.394	-0.167	-0.167	0.000	0.000	0.000	0.000
399	A	438	GLU	-1	-0.819	-0.859	22.741	-0.146	-0.146	0.000	0.000	0.000	0.000
400	A	439	LYS	1	0.747	0.871	23.254	0.183	0.183	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLY)