FMO DATABASE

FMODB ID: ZN23N

Calculation Name: 2CWX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CWX

Chain ID: A

ChEMBL ID:

UniProt ID: O58677

Base Structure: X-ray

Registration Date: 2023-09-26

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	416
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7291736.950339
FMO2-HF: Nuclear repulsion	7128311.547818
FMO2-HF: Total energy	-163425.402521
FMO2-MP2: Total energy	-163903.117089

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:8:VAL)

Summations of interaction energy for fragment #1(A:8:VAL)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-8.001	-3.11	5.813	-3.83	-6.873	-0.008

Interaction energy analysis for fragmet #1(A:8:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.032

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	10	TRP	0	-0.014	-0.011	2.708	-3.270	-0.579	0.494	-1.251	-1.934	0.005
4	A	11	TYR	0	-0.006	-0.020	2.324	-3.718	-2.744	5.309	-2.290	-3.993	-0.012
5	A	12	LEU	0	0.017	0.013	4.328	0.116	0.421	-0.001	-0.055	-0.248	0.000
6	A	13	ASP	-1	-0.803	-0.889	6.674	0.372	0.372	0.000	0.000	0.000	0.000
7	A	14	PHE	0	-0.009	0.004	6.818	0.092	0.092	0.000	0.000	0.000	0.000
8	A	15	VAL	0	-0.072	-0.039	9.152	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	16	ASP	-1	-0.833	-0.921	11.497	-0.106	-0.106	0.000	0.000	0.000	0.000
10	A	17	LEU	0	-0.062	-0.024	14.868	0.025	0.025	0.000	0.000	0.000	0.000
11	A	18	ASN	0	-0.070	-0.033	17.569	0.021	0.021	0.000	0.000	0.000	0.000
12	A	19	TYR	0	-0.085	-0.053	17.669	0.024	0.024	0.000	0.000	0.000	0.000
13	A	20	GLU	-1	-0.944	-0.977	19.730	-0.071	-0.071	0.000	0.000	0.000	0.000
14	A	21	PRO	0	-0.052	-0.029	20.538	0.012	0.012	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.025	0.026	22.585	0.005	0.005	0.000	0.000	0.000	0.000
16	A	23	ARG	1	0.908	0.940	25.192	0.010	0.010	0.000	0.000	0.000	0.000
17	A	24	ASP	-1	-0.962	-0.994	26.634	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	25	GLU	-1	-0.791	-0.871	19.864	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	26	LEU	0	-0.065	-0.017	21.583	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	27	ILE	0	0.012	-0.001	20.965	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	28	VAL	0	-0.034	-0.013	18.975	0.010	0.010	0.000	0.000	0.000	0.000
22	A	29	GLU	-1	-0.805	-0.879	19.693	-0.143	-0.143	0.000	0.000	0.000	0.000
23	A	30	TYR	0	0.016	-0.014	16.782	0.010	0.010	0.000	0.000	0.000	0.000
24	A	31	TYR	0	-0.051	-0.027	19.220	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	32	PHE	0	0.009	-0.009	12.859	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	33	GLU	-1	-0.777	-0.862	16.665	-0.197	-0.197	0.000	0.000	0.000	0.000
27	A	34	PRO	0	0.040	0.035	11.962	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	35	ASN	0	-0.044	-0.024	11.792	0.083	0.083	0.000	0.000	0.000	0.000
29	A	36	GLY	0	0.005	0.003	10.689	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	37	VAL	0	-0.037	0.003	6.159	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	38	SER	0	0.024	0.014	6.778	0.155	0.155	0.000	0.000	0.000	0.000
32	A	39	PRO	0	0.023	-0.013	9.064	-0.087	-0.087	0.000	0.000	0.000	0.000
33	A	40	GLU	-1	-0.862	-0.925	9.477	-0.605	-0.605	0.000	0.000	0.000	0.000
34	A	41	GLU	-1	-0.760	-0.870	3.848	-2.398	-1.794	0.008	-0.172	-0.440	-0.001
35	A	42	ALA	0	-0.070	-0.029	6.291	-0.126	-0.126	0.000	0.000	0.000	0.000
36	A	43	ALA	0	0.035	0.012	8.912	0.052	0.052	0.000	0.000	0.000	0.000
37	A	44	GLY	0	0.065	0.034	7.478	0.112	0.112	0.000	0.000	0.000	0.000
38	A	45	ARG	1	0.764	0.857	3.956	1.339	1.656	0.003	-0.062	-0.258	0.000
39	A	46	ILE	0	0.001	0.007	7.596	0.167	0.167	0.000	0.000	0.000	0.000
40	A	47	ALA	0	0.035	0.050	10.352	0.085	0.085	0.000	0.000	0.000	0.000
41	A	48	SER	0	-0.059	0.005	7.105	0.028	0.028	0.000	0.000	0.000	0.000
42	A	49	GLU	-1	-0.879	-0.951	9.051	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	50	SER	0	-0.056	-0.029	11.009	0.064	0.064	0.000	0.000	0.000	0.000
44	A	51	SER	0	-0.025	-0.049	11.991	0.038	0.038	0.000	0.000	0.000	0.000
45	A	52	ILE	0	-0.031	-0.014	10.512	0.036	0.036	0.000	0.000	0.000	0.000
46	A	53	GLY	0	0.015	0.031	9.239	0.073	0.073	0.000	0.000	0.000	0.000
47	A	54	THR	0	-0.049	-0.037	5.167	0.026	0.026	0.000	0.000	0.000	0.000
48	A	55	TRP	0	0.062	0.031	7.796	-0.152	-0.152	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.045	-0.002	9.055	-0.137	-0.137	0.000	0.000	0.000	0.000
50	A	57	THR	0	-0.034	0.001	11.698	0.022	0.022	0.000	0.000	0.000	0.000
51	A	58	LEU	0	-0.011	-0.008	12.367	-0.081	-0.081	0.000	0.000	0.000	0.000
52	A	59	TRP	0	0.017	0.012	15.394	-0.077	-0.077	0.000	0.000	0.000	0.000
53	A	60	LYS	1	0.897	0.940	16.012	-0.182	-0.182	0.000	0.000	0.000	0.000
54	A	61	LEU	0	0.052	0.041	12.458	-0.056	-0.056	0.000	0.000	0.000	0.000
55	A	62	PRO	0	-0.036	-0.023	15.674	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	63	GLU	-1	-0.747	-0.857	17.254	0.173	0.173	0.000	0.000	0.000	0.000
57	A	64	MET	0	0.012	0.021	18.998	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	65	ALA	0	0.031	0.021	14.515	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	66	LYS	1	0.885	0.914	14.410	-0.178	-0.178	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.881	0.913	15.473	-0.102	-0.102	0.000	0.000	0.000	0.000
61	A	68	SER	0	0.018	0.025	16.710	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	69	MET	0	-0.056	-0.013	9.741	0.011	0.011	0.000	0.000	0.000	0.000
63	A	70	ALA	0	0.023	0.025	13.111	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	71	LYS	1	0.835	0.907	11.808	0.058	0.058	0.000	0.000	0.000	0.000
65	A	72	VAL	0	-0.035	-0.029	11.873	0.020	0.020	0.000	0.000	0.000	0.000
66	A	73	PHE	0	0.039	0.019	14.393	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	74	TYR	0	-0.007	-0.006	17.566	0.014	0.014	0.000	0.000	0.000	0.000
68	A	75	LEU	0	0.005	-0.014	13.131	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.875	-0.922	17.257	-0.196	-0.196	0.000	0.000	0.000	0.000
70	A	77	LYS	1	0.748	0.866	19.386	0.213	0.213	0.000	0.000	0.000	0.000
71	A	78	HIS	0	-0.009	-0.017	20.784	0.025	0.025	0.000	0.000	0.000	0.000
72	A	79	GLY	0	0.039	0.024	22.641	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	80	GLU	-1	-0.812	-0.895	22.306	-0.165	-0.165	0.000	0.000	0.000	0.000
74	A	81	GLY	0	-0.007	0.014	19.121	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	82	TYR	0	0.004	0.002	16.466	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	83	ILE	0	0.002	0.000	18.660	0.009	0.009	0.000	0.000	0.000	0.000
77	A	84	ALA	0	0.009	0.010	15.697	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	85	LYS	1	0.800	0.895	17.726	0.158	0.158	0.000	0.000	0.000	0.000
79	A	86	ILE	0	-0.003	0.005	13.474	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	87	ALA	0	0.015	0.015	16.909	0.019	0.019	0.000	0.000	0.000	0.000
81	A	88	TYR	0	0.028	-0.010	15.155	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	89	PRO	0	0.078	0.039	17.591	0.005	0.005	0.000	0.000	0.000	0.000
83	A	90	LEU	0	0.035	0.008	20.478	0.002	0.002	0.000	0.000	0.000	0.000
84	A	91	THR	0	-0.070	-0.049	19.791	0.000	0.000	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.046	0.000	15.851	0.015	0.015	0.000	0.000	0.000	0.000
86	A	93	PHE	0	-0.056	-0.032	19.556	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	94	GLU	-1	-0.883	-0.919	23.169	0.014	0.014	0.000	0.000	0.000	0.000
88	A	95	GLU	-1	-0.832	-0.936	26.419	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	96	GLY	0	0.044	0.029	28.901	0.003	0.003	0.000	0.000	0.000	0.000
90	A	97	SER	0	-0.059	-0.037	27.880	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	98	LEU	0	0.006	0.006	27.030	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	99	VAL	0	-0.032	-0.023	26.351	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	100	GLN	0	0.061	0.044	21.389	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	101	LEU	0	0.045	0.053	21.774	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	102	PHE	0	-0.012	-0.028	21.480	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	103	SER	0	-0.107	-0.064	21.408	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	104	ALA	0	0.038	0.031	17.583	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	105	VAL	0	-0.017	-0.031	16.999	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	106	ALA	0	-0.050	-0.030	18.690	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	107	GLY	0	0.051	0.039	18.770	0.009	0.009	0.000	0.000	0.000	0.000
101	A	108	ASN	0	-0.046	-0.048	14.650	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	109	VAL	0	0.037	0.024	12.860	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	110	PHE	0	-0.036	-0.012	14.717	-0.036	-0.036	0.000	0.000	0.000	0.000
104	A	111	GLY	0	-0.019	-0.004	16.312	0.004	0.004	0.000	0.000	0.000	0.000
105	A	112	MET	0	-0.040	0.000	10.699	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	113	LYS	1	0.995	0.987	8.563	0.254	0.254	0.000	0.000	0.000	0.000
107	A	114	ALA	0	-0.027	-0.007	8.627	0.006	0.006	0.000	0.000	0.000	0.000
108	A	115	LEU	0	0.000	-0.004	10.484	-0.053	-0.053	0.000	0.000	0.000	0.000
109	A	116	LYS	1	0.784	0.880	13.674	0.315	0.315	0.000	0.000	0.000	0.000
110	A	117	ASN	0	-0.053	-0.035	17.283	0.040	0.040	0.000	0.000	0.000	0.000
111	A	118	LEU	0	0.032	0.012	15.442	-0.034	-0.034	0.000	0.000	0.000	0.000
112	A	119	ARG	1	0.866	0.949	18.607	0.140	0.140	0.000	0.000	0.000	0.000
113	A	120	LEU	0	0.052	0.036	20.485	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	121	LEU	0	-0.004	-0.025	22.044	0.015	0.015	0.000	0.000	0.000	0.000
115	A	122	ASP	-1	-0.825	-0.888	23.732	-0.070	-0.070	0.000	0.000	0.000	0.000
116	A	123	PHE	0	0.000	-0.005	23.457	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	124	HIS	0	-0.033	-0.025	24.620	0.015	0.015	0.000	0.000	0.000	0.000
118	A	125	PRO	0	0.024	0.020	25.597	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	126	PRO	0	0.022	0.035	25.834	0.001	0.001	0.000	0.000	0.000	0.000
120	A	127	TYR	0	-0.002	-0.019	28.751	0.003	0.003	0.000	0.000	0.000	0.000
121	A	128	GLU	-1	-0.842	-0.917	29.519	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	129	TYR	0	0.064	0.041	26.553	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	130	LEU	0	-0.038	-0.029	29.485	0.001	0.001	0.000	0.000	0.000	0.000
124	A	131	ARG	1	0.840	0.892	32.198	0.007	0.007	0.000	0.000	0.000	0.000
125	A	132	HIS	0	-0.056	-0.010	30.873	0.002	0.002	0.000	0.000	0.000	0.000
126	A	133	PHE	0	-0.087	-0.035	29.628	0.000	0.000	0.000	0.000	0.000	0.000
127	A	134	LYS	1	0.907	0.944	35.191	0.009	0.009	0.000	0.000	0.000	0.000
128	A	135	GLY	0	0.041	0.041	37.638	0.000	0.000	0.000	0.000	0.000	0.000
129	A	136	PRO	0	-0.051	-0.030	38.944	0.002	0.002	0.000	0.000	0.000	0.000
130	A	137	GLN	0	0.010	0.022	41.913	0.002	0.002	0.000	0.000	0.000	0.000
131	A	138	PHE	0	-0.039	-0.026	45.092	0.001	0.001	0.000	0.000	0.000	0.000
132	A	139	GLY	0	-0.005	-0.029	44.577	0.000	0.000	0.000	0.000	0.000	0.000
133	A	140	VAL	0	-0.051	-0.025	44.991	0.001	0.001	0.000	0.000	0.000	0.000
134	A	141	GLN	0	0.020	-0.009	47.406	0.002	0.002	0.000	0.000	0.000	0.000
135	A	142	GLY	0	0.063	0.047	49.031	0.001	0.001	0.000	0.000	0.000	0.000
136	A	143	ILE	0	-0.028	-0.007	47.302	0.001	0.001	0.000	0.000	0.000	0.000
137	A	144	ARG	1	0.706	0.827	51.127	0.024	0.024	0.000	0.000	0.000	0.000
138	A	145	GLU	-1	-0.982	-0.982	53.426	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	146	PHE	0	-0.003	-0.001	50.481	0.000	0.000	0.000	0.000	0.000	0.000
140	A	147	MET	0	-0.012	0.003	53.877	0.001	0.001	0.000	0.000	0.000	0.000
141	A	148	GLY	0	0.048	0.032	56.612	0.000	0.000	0.000	0.000	0.000	0.000
142	A	149	VAL	0	-0.051	-0.018	55.620	0.000	0.000	0.000	0.000	0.000	0.000
143	A	150	LYS	1	0.960	0.966	55.411	0.015	0.015	0.000	0.000	0.000	0.000
144	A	151	ASP	-1	-0.848	-0.899	55.577	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.822	0.881	54.687	0.018	0.018	0.000	0.000	0.000	0.000
146	A	153	PRO	0	0.018	0.012	51.923	0.000	0.000	0.000	0.000	0.000	0.000
147	A	154	LEU	0	0.034	0.042	51.092	0.001	0.001	0.000	0.000	0.000	0.000
148	A	155	THR	0	-0.030	-0.034	52.538	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	156	ALA	0	0.041	0.012	50.764	0.001	0.001	0.000	0.000	0.000	0.000
150	A	157	THR	0	-0.072	-0.053	52.898	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	158	VAL	0	-0.012	0.020	48.940	0.001	0.001	0.000	0.000	0.000	0.000
152	A	159	PRO	0	0.023	-0.005	52.406	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	160	LYS	1	0.861	0.944	53.662	0.024	0.024	0.000	0.000	0.000	0.000
154	A	161	PRO	0	0.047	0.016	55.101	0.000	0.000	0.000	0.000	0.000	0.000
155	A	162	LYS	1	0.792	0.865	46.107	0.029	0.029	0.000	0.000	0.000	0.000
156	A	163	MET	0	-0.034	-0.013	49.145	0.000	0.000	0.000	0.000	0.000	0.000
157	A	164	GLY	0	0.007	-0.001	53.236	0.000	0.000	0.000	0.000	0.000	0.000
158	A	165	TRP	0	0.007	0.014	55.857	0.001	0.001	0.000	0.000	0.000	0.000
159	A	166	SER	0	-0.002	-0.027	58.031	0.000	0.000	0.000	0.000	0.000	0.000
160	A	167	VAL	0	0.006	-0.013	59.102	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	168	GLH	0	-0.086	-0.080	60.833	0.000	0.000	0.000	0.000	0.000	0.000
162	A	169	GLU	-1	-0.763	-0.849	62.039	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	170	TYR	0	-0.032	-0.049	53.486	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	171	ALA	0	0.031	0.009	60.098	0.000	0.000	0.000	0.000	0.000	0.000
165	A	172	GLU	-1	-0.859	-0.878	62.145	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	173	ILE	0	-0.010	-0.012	59.412	0.000	0.000	0.000	0.000	0.000	0.000
167	A	174	ALA	0	-0.002	0.000	59.212	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	175	TYR	0	-0.047	-0.036	60.565	0.000	0.000	0.000	0.000	0.000	0.000
169	A	176	GLU	-1	-0.841	-0.907	64.064	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	177	LEU	0	-0.038	-0.031	57.430	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	178	TRP	0	-0.030	-0.024	57.069	0.000	0.000	0.000	0.000	0.000	0.000
172	A	179	SER	0	-0.002	-0.020	61.469	0.000	0.000	0.000	0.000	0.000	0.000
173	A	180	GLY	0	-0.067	-0.019	63.784	0.000	0.000	0.000	0.000	0.000	0.000
174	A	181	GLY	0	0.016	0.002	62.099	0.000	0.000	0.000	0.000	0.000	0.000
175	A	182	ILE	0	-0.057	-0.019	55.998	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.731	-0.815	55.268	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	184	LEU	0	0.006	0.003	50.694	0.001	0.001	0.000	0.000	0.000	0.000
178	A	185	LEU	0	-0.014	0.010	53.699	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	186	LYS	1	0.828	0.906	45.785	0.027	0.027	0.000	0.000	0.000	0.000
180	A	187	ASP	-1	-0.667	-0.757	49.441	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	188	ASP	-1	-0.735	-0.866	47.360	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	189	GLU	-1	-0.773	-0.868	42.412	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	190	ASN	0	-0.111	-0.059	44.459	0.000	0.000	0.000	0.000	0.000	0.000
184	A	191	PHE	0	-0.039	-0.027	46.310	0.001	0.001	0.000	0.000	0.000	0.000
185	A	192	THR	0	0.024	0.035	45.414	0.001	0.001	0.000	0.000	0.000	0.000
186	A	193	SER	0	0.005	-0.007	48.796	0.001	0.001	0.000	0.000	0.000	0.000
187	A	194	PHE	0	-0.035	-0.005	50.120	0.000	0.000	0.000	0.000	0.000	0.000
188	A	195	PRO	0	-0.011	-0.020	53.824	0.001	0.001	0.000	0.000	0.000	0.000
189	A	196	PHE	0	0.012	0.012	54.762	0.001	0.001	0.000	0.000	0.000	0.000
190	A	197	ASN	0	-0.023	-0.031	55.906	0.000	0.000	0.000	0.000	0.000	0.000
191	A	198	ARG	1	0.906	0.978	54.825	0.008	0.008	0.000	0.000	0.000	0.000
192	A	199	PHE	0	0.065	0.015	50.042	0.000	0.000	0.000	0.000	0.000	0.000
193	A	200	GLU	-1	-0.783	-0.886	53.936	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	201	GLU	-1	-0.873	-0.945	56.644	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	202	ARG	1	0.778	0.873	51.448	0.015	0.015	0.000	0.000	0.000	0.000
196	A	203	VAL	0	0.035	0.021	54.517	0.000	0.000	0.000	0.000	0.000	0.000
197	A	204	ARG	1	0.824	0.903	57.506	0.007	0.007	0.000	0.000	0.000	0.000
198	A	205	LYS	1	0.813	0.918	60.624	0.011	0.011	0.000	0.000	0.000	0.000
199	A	206	LEU	0	-0.018	-0.028	57.636	0.000	0.000	0.000	0.000	0.000	0.000
200	A	207	TYR	0	0.070	0.057	53.653	0.000	0.000	0.000	0.000	0.000	0.000
201	A	208	ARG	1	0.972	0.996	60.289	0.008	0.008	0.000	0.000	0.000	0.000
202	A	209	VAL	0	-0.078	-0.036	62.750	0.000	0.000	0.000	0.000	0.000	0.000
203	A	210	ARG	1	0.788	0.882	57.619	0.012	0.012	0.000	0.000	0.000	0.000
204	A	211	ASP	-1	-0.793	-0.895	62.117	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	212	ARG	1	0.767	0.868	64.510	0.011	0.011	0.000	0.000	0.000	0.000
206	A	213	VAL	0	0.010	-0.003	63.813	0.000	0.000	0.000	0.000	0.000	0.000
207	A	214	GLU	-1	-0.799	-0.885	61.105	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	215	ALA	0	-0.039	-0.019	65.417	0.000	0.000	0.000	0.000	0.000	0.000
209	A	216	GLU	-1	-0.838	-0.877	68.772	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	217	THR	0	-0.086	-0.060	65.895	0.000	0.000	0.000	0.000	0.000	0.000
211	A	218	GLY	0	-0.027	-0.001	67.256	0.000	0.000	0.000	0.000	0.000	0.000
212	A	219	GLU	-1	-0.812	-0.870	62.043	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	220	THR	0	0.031	0.021	58.303	0.000	0.000	0.000	0.000	0.000	0.000
214	A	221	LYS	1	0.743	0.868	58.529	0.015	0.015	0.000	0.000	0.000	0.000
215	A	222	GLU	-1	-0.715	-0.861	53.935	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	223	TYR	0	-0.075	-0.087	53.129	0.000	0.000	0.000	0.000	0.000	0.000
217	A	224	LEU	0	0.022	0.024	48.208	0.000	0.000	0.000	0.000	0.000	0.000
218	A	225	ILE	0	-0.005	-0.001	49.649	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	226	ASN	0	-0.077	-0.056	44.646	0.000	0.000	0.000	0.000	0.000	0.000
220	A	227	ILE	0	0.034	0.014	44.208	0.001	0.001	0.000	0.000	0.000	0.000
221	A	228	THR	0	-0.008	-0.025	40.815	0.001	0.001	0.000	0.000	0.000	0.000
222	A	229	GLY	0	-0.006	-0.022	42.015	0.001	0.001	0.000	0.000	0.000	0.000
223	A	230	PRO	0	0.020	0.008	40.627	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	231	VAL	0	0.074	0.038	37.910	0.000	0.000	0.000	0.000	0.000	0.000
225	A	232	ASN	0	0.090	0.043	41.240	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	233	ILE	0	-0.029	-0.013	44.417	0.000	0.000	0.000	0.000	0.000	0.000
227	A	234	MET	0	-0.050	-0.008	39.503	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	235	GLU	-1	-0.771	-0.859	44.460	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	236	LYS	1	0.801	0.871	46.113	0.005	0.005	0.000	0.000	0.000	0.000
230	A	237	ARG	1	0.803	0.911	46.509	0.013	0.013	0.000	0.000	0.000	0.000
231	A	238	ALA	0	0.040	0.020	47.095	0.000	0.000	0.000	0.000	0.000	0.000
232	A	239	GLU	-1	-0.787	-0.891	49.221	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	240	MET	0	-0.082	-0.031	51.764	0.000	0.000	0.000	0.000	0.000	0.000
234	A	241	VAL	0	-0.012	-0.007	51.293	0.000	0.000	0.000	0.000	0.000	0.000
235	A	242	ALA	0	0.043	0.031	52.408	0.000	0.000	0.000	0.000	0.000	0.000
236	A	243	ASN	0	-0.092	-0.057	54.339	0.001	0.001	0.000	0.000	0.000	0.000
237	A	244	GLU	-1	-0.924	-0.961	57.086	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	245	GLY	0	0.013	0.018	57.851	0.000	0.000	0.000	0.000	0.000	0.000
239	A	246	GLY	0	-0.026	-0.008	55.023	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	247	GLN	0	0.034	-0.003	52.865	0.001	0.001	0.000	0.000	0.000	0.000
241	A	248	TYR	0	-0.048	-0.037	48.106	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	249	VAL	0	0.017	0.012	45.316	0.001	0.001	0.000	0.000	0.000	0.000
243	A	250	MET	0	-0.099	-0.032	44.383	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	251	ILE	0	0.055	0.017	39.761	0.001	0.001	0.000	0.000	0.000	0.000
245	A	252	ASP	-1	-0.787	-0.886	39.886	-0.030	-0.030	0.000	0.000	0.000	0.000
246	A	253	ILE	0	0.008	-0.002	35.105	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	254	VAL	0	-0.036	-0.011	32.317	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	255	VAL	0	-0.050	-0.023	33.549	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	256	ALA	0	-0.010	0.000	35.807	0.002	0.002	0.000	0.000	0.000	0.000
250	A	257	GLY	0	0.022	0.019	32.493	0.002	0.002	0.000	0.000	0.000	0.000
251	A	258	TRP	0	0.001	-0.015	27.857	0.005	0.005	0.000	0.000	0.000	0.000
252	A	259	SER	0	0.002	0.011	31.352	0.003	0.003	0.000	0.000	0.000	0.000
253	A	260	ALA	0	0.034	0.014	32.916	0.002	0.002	0.000	0.000	0.000	0.000
254	A	261	LEU	0	-0.013	-0.009	34.807	0.001	0.001	0.000	0.000	0.000	0.000
255	A	262	GLN	0	-0.006	-0.027	31.263	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	263	TYR	0	-0.003	-0.013	35.826	0.001	0.001	0.000	0.000	0.000	0.000
257	A	264	MET	0	0.004	-0.003	38.534	0.001	0.001	0.000	0.000	0.000	0.000
258	A	265	ARG	1	0.730	0.864	38.670	0.017	0.017	0.000	0.000	0.000	0.000
259	A	266	GLU	-1	-0.891	-0.929	38.949	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	267	VAL	0	0.060	0.030	42.067	0.000	0.000	0.000	0.000	0.000	0.000
261	A	268	THR	0	-0.060	-0.061	43.380	0.000	0.000	0.000	0.000	0.000	0.000
262	A	269	GLU	-1	-0.810	-0.877	43.465	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	270	ASP	-1	-0.929	-0.960	46.178	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	271	LEU	0	-0.085	-0.044	48.463	0.000	0.000	0.000	0.000	0.000	0.000
265	A	272	GLY	0	0.004	0.022	49.562	0.000	0.000	0.000	0.000	0.000	0.000
266	A	273	LEU	0	-0.087	-0.038	47.944	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	274	ALA	0	0.013	-0.004	46.595	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	275	ILE	0	-0.022	-0.012	40.889	0.000	0.000	0.000	0.000	0.000	0.000
269	A	276	HIS	0	-0.013	-0.011	43.608	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	277	ALA	0	0.038	0.007	38.615	0.000	0.000	0.000	0.000	0.000	0.000
271	A	278	HIS	0	-0.007	-0.025	40.694	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	279	ARG	1	0.791	0.881	36.186	0.051	0.051	0.000	0.000	0.000	0.000
273	A	280	ALA	0	0.047	0.020	36.918	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	281	MET	0	0.038	0.011	32.535	0.000	0.000	0.000	0.000	0.000	0.000
275	A	282	HIS	0	0.033	0.019	32.695	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	283	ALA	0	-0.039	0.001	31.823	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	284	ALA	0	-0.012	-0.015	31.008	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	285	PHE	0	0.045	0.023	26.591	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	286	THR	0	-0.005	-0.011	27.277	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	287	ARG	1	0.921	0.969	29.702	0.062	0.062	0.000	0.000	0.000	0.000
281	A	288	ASN	0	0.031	0.026	25.332	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	289	PRO	0	0.019	0.001	27.379	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	290	ARG	1	0.817	0.874	22.213	0.160	0.160	0.000	0.000	0.000	0.000
284	A	291	HIS	0	0.017	0.014	19.357	-0.025	-0.025	0.000	0.000	0.000	0.000
285	A	292	GLY	0	-0.006	0.003	22.298	0.015	0.015	0.000	0.000	0.000	0.000
286	A	293	ILE	0	0.007	-0.002	23.007	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	294	THR	0	-0.022	-0.019	25.497	0.010	0.010	0.000	0.000	0.000	0.000
288	A	295	MET	0	-0.006	-0.009	28.198	0.005	0.005	0.000	0.000	0.000	0.000
289	A	296	LEU	0	0.013	0.014	29.656	0.005	0.005	0.000	0.000	0.000	0.000
290	A	297	ALA	0	0.073	0.044	26.630	0.005	0.005	0.000	0.000	0.000	0.000
291	A	298	LEU	0	-0.032	-0.016	28.644	0.006	0.006	0.000	0.000	0.000	0.000
292	A	299	ALA	0	0.010	-0.014	30.747	0.005	0.005	0.000	0.000	0.000	0.000
293	A	300	LYS	1	0.826	0.904	28.691	0.078	0.078	0.000	0.000	0.000	0.000
294	A	301	ALA	0	0.038	0.013	29.100	0.004	0.004	0.000	0.000	0.000	0.000
295	A	302	ALA	0	-0.002	-0.011	31.074	0.005	0.005	0.000	0.000	0.000	0.000
296	A	303	ARG	1	0.729	0.857	34.655	0.041	0.041	0.000	0.000	0.000	0.000
297	A	304	MET	0	-0.009	0.000	29.336	0.000	0.000	0.000	0.000	0.000	0.000
298	A	305	ILE	0	-0.016	-0.004	32.076	0.004	0.004	0.000	0.000	0.000	0.000
299	A	306	GLY	0	0.006	-0.002	35.564	0.003	0.003	0.000	0.000	0.000	0.000
300	A	307	VAL	0	-0.047	-0.023	37.787	0.002	0.002	0.000	0.000	0.000	0.000
301	A	308	ASP	-1	-0.707	-0.844	40.295	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	309	GLN	0	0.010	-0.008	43.211	0.000	0.000	0.000	0.000	0.000	0.000
303	A	310	ILE	0	0.008	0.013	36.394	0.000	0.000	0.000	0.000	0.000	0.000
304	A	311	HIS	0	0.019	0.036	40.163	0.001	0.001	0.000	0.000	0.000	0.000
305	A	312	THR	0	0.000	-0.007	38.654	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	313	GLY	0	0.008	-0.011	39.075	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	314	THR	0	-0.028	-0.034	41.742	0.002	0.002	0.000	0.000	0.000	0.000
308	A	315	ALA	0	0.050	0.027	43.570	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	316	VAL	0	-0.033	-0.010	45.693	0.002	0.002	0.000	0.000	0.000	0.000
310	A	317	GLY	0	0.036	0.018	47.433	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	318	LYS	1	0.919	0.955	48.227	0.034	0.034	0.000	0.000	0.000	0.000
312	A	319	MET	0	-0.032	0.018	40.671	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	320	ALA	0	0.059	0.049	43.707	0.000	0.000	0.000	0.000	0.000	0.000
314	A	321	GLY	0	-0.033	-0.019	40.137	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	322	ASN	0	0.023	-0.004	34.939	0.004	0.004	0.000	0.000	0.000	0.000
316	A	323	TYR	0	0.017	-0.007	38.597	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	324	GLU	-1	-0.835	-0.927	36.405	-0.061	-0.061	0.000	0.000	0.000	0.000
318	A	325	GLU	-1	-0.960	-0.962	31.674	-0.091	-0.091	0.000	0.000	0.000	0.000
319	A	326	ILE	0	-0.021	-0.018	35.706	0.001	0.001	0.000	0.000	0.000	0.000
320	A	327	LYS	1	0.836	0.908	38.626	0.047	0.047	0.000	0.000	0.000	0.000
321	A	328	ARG	1	0.872	0.935	31.432	0.082	0.082	0.000	0.000	0.000	0.000
322	A	329	ILE	0	-0.008	-0.004	34.006	0.001	0.001	0.000	0.000	0.000	0.000
323	A	330	ASN	0	0.049	0.022	36.481	0.001	0.001	0.000	0.000	0.000	0.000
324	A	331	ASP	-1	-0.750	-0.857	38.863	-0.044	-0.044	0.000	0.000	0.000	0.000
325	A	332	PHE	0	-0.012	0.009	33.588	0.001	0.001	0.000	0.000	0.000	0.000
326	A	333	LEU	0	-0.021	-0.008	36.831	0.002	0.002	0.000	0.000	0.000	0.000
327	A	334	LEU	0	0.022	0.010	38.927	0.003	0.003	0.000	0.000	0.000	0.000
328	A	335	SER	0	-0.054	-0.017	37.778	0.002	0.002	0.000	0.000	0.000	0.000
329	A	336	LYS	1	0.830	0.901	39.230	0.030	0.030	0.000	0.000	0.000	0.000
330	A	337	TRP	0	0.015	-0.011	31.051	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	338	GLU	-1	-0.796	-0.897	35.987	-0.028	-0.028	0.000	0.000	0.000	0.000
332	A	339	HIS	0	0.005	0.010	35.890	0.000	0.000	0.000	0.000	0.000	0.000
333	A	340	ILE	0	-0.027	0.016	35.653	0.001	0.001	0.000	0.000	0.000	0.000
334	A	341	ARG	1	0.942	0.983	39.164	0.016	0.016	0.000	0.000	0.000	0.000
335	A	342	PRO	0	0.006	0.016	40.736	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	343	VAL	0	-0.010	-0.013	39.326	0.002	0.002	0.000	0.000	0.000	0.000
337	A	344	PHE	0	0.056	0.023	42.316	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	345	PRO	0	-0.026	-0.003	42.116	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	346	VAL	0	-0.047	-0.013	42.897	0.002	0.002	0.000	0.000	0.000	0.000
340	A	347	ALA	0	0.030	0.018	43.703	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	348	SER	0	0.039	0.006	44.409	0.002	0.002	0.000	0.000	0.000	0.000
342	A	349	GLY	0	0.010	-0.009	45.175	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	350	GLY	0	-0.045	-0.033	46.784	0.000	0.000	0.000	0.000	0.000	0.000
344	A	351	LEU	0	0.003	0.014	49.177	0.000	0.000	0.000	0.000	0.000	0.000
345	A	352	HIS	0	0.043	0.013	52.124	0.002	0.002	0.000	0.000	0.000	0.000
346	A	353	PRO	0	0.081	0.029	55.872	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	354	GLY	0	0.037	0.018	58.241	0.000	0.000	0.000	0.000	0.000	0.000
348	A	355	LEU	0	-0.044	-0.023	51.565	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	356	MET	0	-0.021	0.012	53.145	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	357	PRO	0	0.087	0.029	54.191	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	358	GLU	-1	-0.881	-0.910	50.458	-0.036	-0.036	0.000	0.000	0.000	0.000
352	A	359	LEU	0	-0.002	-0.013	47.775	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	360	ILE	0	0.029	0.008	49.397	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	361	ARG	1	0.833	0.912	49.968	0.035	0.035	0.000	0.000	0.000	0.000
355	A	362	LEU	0	-0.049	-0.009	46.502	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	363	PHE	0	-0.037	-0.024	42.181	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	364	GLY	0	0.032	0.034	46.637	0.000	0.000	0.000	0.000	0.000	0.000
358	A	365	LYS	1	0.869	0.891	49.300	0.024	0.024	0.000	0.000	0.000	0.000
359	A	366	ASP	-1	-0.850	-0.906	47.643	-0.026	-0.026	0.000	0.000	0.000	0.000
360	A	367	LEU	0	-0.036	-0.021	46.151	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	368	VAL	0	0.022	0.016	47.387	0.002	0.002	0.000	0.000	0.000	0.000
362	A	369	ILE	0	0.017	-0.003	48.214	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	370	GLN	0	0.006	-0.011	45.899	0.002	0.002	0.000	0.000	0.000	0.000
364	A	371	ALA	0	0.000	-0.007	50.183	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	372	GLY	0	0.057	0.020	52.495	0.001	0.001	0.000	0.000	0.000	0.000
366	A	373	GLY	0	-0.089	-0.047	52.650	0.001	0.001	0.000	0.000	0.000	0.000
367	A	374	GLY	0	0.054	0.030	53.722	0.001	0.001	0.000	0.000	0.000	0.000
368	A	375	VAL	0	0.000	0.015	56.587	0.001	0.001	0.000	0.000	0.000	0.000
369	A	376	MET	0	-0.015	-0.010	56.431	0.001	0.001	0.000	0.000	0.000	0.000
370	A	377	GLY	0	-0.059	-0.019	58.854	0.000	0.000	0.000	0.000	0.000	0.000
371	A	378	HIS	0	-0.005	0.014	60.085	0.000	0.000	0.000	0.000	0.000	0.000
372	A	379	PRO	0	0.003	-0.011	62.774	0.001	0.001	0.000	0.000	0.000	0.000
373	A	380	ASP	-1	-0.844	-0.902	66.169	-0.016	-0.016	0.000	0.000	0.000	0.000
374	A	381	GLY	0	0.022	0.020	64.617	0.001	0.001	0.000	0.000	0.000	0.000
375	A	382	PRO	0	0.018	-0.010	61.005	0.000	0.000	0.000	0.000	0.000	0.000
376	A	383	ARG	1	0.898	0.957	62.302	0.013	0.013	0.000	0.000	0.000	0.000
377	A	384	ALA	0	0.050	0.018	64.787	0.000	0.000	0.000	0.000	0.000	0.000
378	A	385	GLY	0	0.011	-0.012	61.641	0.000	0.000	0.000	0.000	0.000	0.000
379	A	386	ALA	0	-0.042	-0.016	60.006	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	387	LYS	1	0.837	0.918	61.072	0.016	0.016	0.000	0.000	0.000	0.000
381	A	388	ALA	0	-0.007	-0.007	62.577	0.000	0.000	0.000	0.000	0.000	0.000
382	A	389	LEU	0	-0.045	-0.037	55.372	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	390	ARG	1	0.827	0.887	59.193	0.018	0.018	0.000	0.000	0.000	0.000
384	A	391	ASP	-1	-0.781	-0.878	60.786	-0.018	-0.018	0.000	0.000	0.000	0.000
385	A	392	ALA	0	0.004	-0.018	59.434	0.000	0.000	0.000	0.000	0.000	0.000
386	A	393	ILE	0	-0.039	-0.023	55.547	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	394	ASP	-1	-0.857	-0.939	58.238	-0.020	-0.020	0.000	0.000	0.000	0.000
388	A	395	ALA	0	-0.002	0.004	61.090	0.000	0.000	0.000	0.000	0.000	0.000
389	A	396	ALA	0	-0.046	-0.021	56.740	0.000	0.000	0.000	0.000	0.000	0.000
390	A	397	ILE	0	-0.080	-0.033	56.704	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	398	GLU	-1	-0.880	-0.927	59.062	-0.018	-0.018	0.000	0.000	0.000	0.000
392	A	399	GLY	0	-0.033	0.004	60.942	0.000	0.000	0.000	0.000	0.000	0.000
393	A	400	VAL	0	-0.052	-0.027	61.922	0.000	0.000	0.000	0.000	0.000	0.000
394	A	401	ASP	-1	-0.867	-0.931	62.868	-0.024	-0.024	0.000	0.000	0.000	0.000
395	A	402	LEU	0	-0.002	-0.012	59.238	0.001	0.001	0.000	0.000	0.000	0.000
396	A	403	ASP	-1	-0.897	-0.959	63.761	-0.021	-0.021	0.000	0.000	0.000	0.000
397	A	404	GLU	-1	-0.818	-0.890	66.948	-0.017	-0.017	0.000	0.000	0.000	0.000
398	A	405	LYS	1	0.867	0.926	64.766	0.019	0.019	0.000	0.000	0.000	0.000
399	A	406	ALA	0	-0.008	0.008	67.056	0.001	0.001	0.000	0.000	0.000	0.000
400	A	407	LYS	1	0.726	0.841	68.660	0.018	0.018	0.000	0.000	0.000	0.000
401	A	408	SER	0	-0.061	-0.028	69.908	0.001	0.001	0.000	0.000	0.000	0.000
402	A	409	SER	0	-0.014	-0.011	67.761	0.000	0.000	0.000	0.000	0.000	0.000
403	A	410	PRO	0	0.009	0.003	68.995	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	411	GLU	-1	-0.758	-0.870	66.639	-0.017	-0.017	0.000	0.000	0.000	0.000
405	A	412	LEU	0	0.044	0.028	62.607	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	413	LYS	1	0.933	0.972	65.386	0.016	0.016	0.000	0.000	0.000	0.000
407	A	414	LYS	1	0.758	0.868	67.672	0.016	0.016	0.000	0.000	0.000	0.000
408	A	415	SER	0	-0.005	0.003	61.913	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	416	LEU	0	0.031	0.012	61.778	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	417	ARG	1	0.946	0.972	63.838	0.018	0.018	0.000	0.000	0.000	0.000
411	A	418	GLU	-1	-0.915	-0.937	62.455	-0.023	-0.023	0.000	0.000	0.000	0.000
412	A	419	VAL	0	0.048	0.023	58.636	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	420	GLY	0	-0.006	0.003	60.963	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	421	LEU	0	-0.055	-0.028	63.182	0.000	0.000	0.000	0.000	0.000	0.000
415	A	422	SER	0	-0.041	-0.027	60.404	0.000	0.000	0.000	0.000	0.000	0.000
416	A	423	LYS	1	0.817	0.912	58.394	0.025	0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:VAL)