FMO DATABASE

FMODB ID: YNQ82

Calculation Name: 1WS9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WS9

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SGZ2

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	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	386
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6152257.469855
FMO2-HF: Nuclear repulsion	6009724.002793
FMO2-HF: Total energy	-142533.467062
FMO2-MP2: Total energy	-142959.145254

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:2:GLY)

Summations of interaction energy for fragment #1(A:2: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.
-5.71	-3.438	0.732	-1.299	-1.705	0.005

Interaction energy analysis for fragmet #1(A:2: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 : 0.013

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	4	TRP	0	-0.001	-0.018	3.788	-0.830	0.407	-0.004	-0.684	-0.549	0.004
4	A	5	PHE	0	-0.017	0.000	6.002	0.208	0.208	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.951	-0.977	3.676	-1.603	-0.966	0.010	-0.261	-0.387	-0.002
6	A	7	GLU	-1	-0.818	-0.890	4.611	-0.799	-0.818	-0.001	-0.013	0.034	0.000
7	A	8	GLY	0	0.039	0.013	2.432	-0.485	0.033	0.708	-0.652	-0.574	0.003
8	A	9	ALA	0	0.002	-0.016	3.146	-0.989	-1.090	0.019	0.311	-0.229	0.000
9	A	10	GLU	-1	-0.890	-0.955	5.845	0.013	0.013	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.739	-0.845	5.588	-1.816	-1.816	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.906	0.952	7.355	-0.811	-0.811	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.037	-0.013	9.246	-0.401	-0.401	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.042	0.040	11.192	-0.123	-0.123	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.003	-0.024	9.896	-0.081	-0.081	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.056	-0.013	12.621	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.028	0.000	14.244	-0.063	-0.063	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.017	0.021	16.292	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.835	0.874	11.604	-0.100	-0.100	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.931	-0.952	18.420	0.182	0.182	0.000	0.000	0.000	0.000
20	A	21	PHE	0	0.022	0.020	20.758	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.030	-0.009	19.337	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.948	0.969	22.416	-0.126	-0.126	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.029	-0.024	24.165	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.889	-0.945	26.111	0.075	0.075	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.053	-0.017	25.218	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.002	0.005	26.136	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.026	-0.004	27.961	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.049	0.025	31.386	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.004	0.009	29.504	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.012	-0.022	31.626	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.943	-0.972	34.561	0.009	0.009	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.859	0.924	29.748	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.832	-0.900	34.147	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.942	0.988	35.863	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.008	-0.009	39.114	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.001	-0.010	37.561	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.078	-0.037	38.277	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.024	0.004	32.808	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	PRO	0	0.060	0.032	31.305	0.005	0.005	0.000	0.000	0.000	0.000
40	A	41	TRP	0	0.024	0.000	32.351	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.916	-0.951	33.148	0.032	0.032	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.010	-0.005	28.453	0.006	0.006	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.027	0.000	28.361	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.959	0.972	28.811	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.928	0.961	27.779	-0.063	-0.063	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.005	0.006	22.895	0.009	0.009	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.016	-0.008	24.438	0.004	0.004	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.951	-0.961	26.065	0.088	0.088	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.078	-0.042	21.306	0.019	0.019	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.038	0.021	21.150	0.006	0.006	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.014	-0.009	20.616	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.043	-0.036	22.132	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.104	0.042	23.397	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.028	0.020	18.644	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.018	-0.014	18.234	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.042	-0.001	20.598	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.029	0.009	21.878	0.014	0.014	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.842	-0.914	19.667	0.103	0.103	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.063	-0.021	23.516	0.006	0.006	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.074	-0.054	26.224	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	62	GLY	0	-0.003	-0.010	26.787	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.035	-0.031	23.763	0.003	0.003	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.026	-0.013	18.892	0.015	0.015	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.019	-0.004	18.487	0.018	0.018	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.016	-0.003	14.535	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.000	0.004	11.041	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.027	-0.063	14.274	0.054	0.054	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.783	0.883	5.563	2.449	2.449	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.006	0.008	10.323	0.002	0.002	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.035	0.009	12.064	0.059	0.059	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.005	0.001	14.407	0.028	0.028	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.903	0.946	7.389	1.148	1.148	0.000	0.000	0.000	0.000
73	A	74	MET	0	-0.022	-0.006	13.784	0.056	0.056	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.007	0.007	16.224	0.031	0.031	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.816	-0.857	15.265	-0.322	-0.322	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.030	-0.024	16.084	0.025	0.025	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.003	-0.003	18.021	0.022	0.022	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.026	-0.011	21.269	0.010	0.010	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.167	-0.125	20.046	0.013	0.013	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.009	-0.014	20.182	0.014	0.014	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.822	-0.919	24.781	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.092	0.046	26.166	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.011	-0.012	27.318	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.014	0.000	25.541	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.019	0.024	23.360	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.004	0.001	24.745	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.040	-0.021	27.218	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.006	0.004	22.280	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.016	0.013	23.097	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.007	-0.001	24.086	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	HIS	0	0.015	0.050	26.294	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.043	-0.038	22.787	0.005	0.005	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.003	-0.007	23.416	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.034	-0.022	25.080	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.000	0.008	28.878	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	THR	0	0.007	-0.003	26.392	0.006	0.006	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.045	0.028	26.036	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	HIS	0	-0.012	0.002	26.771	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.002	-0.007	30.213	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.021	-0.002	23.664	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.069	-0.024	27.263	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.006	-0.018	28.713	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.006	0.002	32.006	0.006	0.006	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.042	-0.038	33.058	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.806	-0.924	32.330	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.056	0.033	34.518	0.004	0.004	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.031	-0.022	35.522	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.893	0.963	29.063	0.072	0.072	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.895	-0.946	32.005	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.046	-0.015	33.840	0.006	0.006	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.063	-0.048	33.457	0.003	0.003	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.021	-0.006	27.608	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.054	0.036	29.357	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.935	0.972	30.651	0.005	0.005	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.030	-0.015	29.390	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.010	-0.006	25.884	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	SER	0	0.023	0.017	26.425	0.005	0.005	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.002	0.000	28.910	0.006	0.006	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-1.023	-0.999	30.144	0.015	0.015	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.035	-0.015	32.700	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.030	0.012	30.519	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.066	0.009	31.216	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.040	-0.008	32.320	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	TRP	0	0.011	-0.036	32.316	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.020	-0.003	34.413	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.001	-0.002	34.940	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.002	-0.011	36.759	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.703	-0.799	39.168	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.011	-0.004	42.908	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.004	0.017	45.269	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.066	-0.039	42.344	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.073	0.038	39.094	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.009	-0.008	37.085	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.828	-0.899	38.020	-0.093	-0.093	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.071	0.033	37.501	0.006	0.006	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.006	0.008	39.530	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.100	-0.053	41.403	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.047	-0.006	40.654	0.005	0.005	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.883	0.905	44.189	0.065	0.065	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.044	-0.019	44.647	0.004	0.004	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.898	0.972	46.498	0.037	0.037	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.012	-0.007	46.418	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.915	-0.943	48.473	-0.039	-0.039	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.780	0.893	49.495	0.035	0.035	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.021	-0.011	52.023	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.940	-0.980	53.154	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.034	0.020	52.156	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.011	0.004	49.047	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	TRP	0	-0.001	-0.015	46.358	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.905	0.969	49.458	0.028	0.028	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.003	-0.014	44.047	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.033	0.003	48.501	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.015	0.002	47.713	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.023	-0.006	45.692	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.742	0.878	40.705	0.062	0.062	0.000	0.000	0.000	0.000
156	A	157	GLN	0	0.003	-0.026	41.256	0.005	0.005	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.013	-0.020	37.185	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.015	0.009	36.394	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	160	THR	0	0.038	0.007	31.707	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.029	-0.047	30.309	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.025	0.018	34.977	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.065	-0.048	38.343	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.035	-0.014	35.340	0.004	0.004	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.012	0.014	35.657	0.004	0.004	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.003	-0.001	35.810	0.004	0.004	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.029	-0.009	34.460	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	TYR	0	-0.034	-0.051	35.728	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.039	0.012	33.728	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.043	-0.013	36.811	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	171	MET	0	-0.010	0.008	35.632	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.017	0.005	40.163	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.818	0.886	43.835	0.065	0.065	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.020	0.028	45.433	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.839	-0.886	47.433	-0.053	-0.053	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.008	0.003	48.418	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	PRO	0	-0.017	0.010	47.625	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	PRO	0	-0.036	-0.013	47.412	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.032	0.003	49.364	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	PRO	0	0.030	0.009	48.622	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.960	-0.982	45.573	-0.088	-0.088	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.923	0.965	44.300	0.075	0.075	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.876	0.918	43.892	0.084	0.084	0.000	0.000	0.000	0.000
183	A	184	HIS	0	0.053	0.037	40.011	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	GLN	0	0.013	0.015	41.786	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.029	0.009	43.733	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.053	-0.021	40.518	0.004	0.004	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.036	0.005	40.904	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.007	0.009	37.049	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.004	0.003	39.109	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.025	0.010	36.448	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.005	-0.017	38.293	0.003	0.003	0.000	0.000	0.000	0.000
192	A	193	PHE	0	0.032	0.015	36.759	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.823	0.910	40.079	0.017	0.017	0.000	0.000	0.000	0.000
194	A	195	PRO	0	0.014	0.012	41.783	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.907	-0.950	45.344	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.884	0.925	48.344	0.014	0.014	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.062	0.036	49.352	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.021	0.006	42.333	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.973	0.990	47.066	0.028	0.028	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.027	0.001	43.266	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.028	-0.002	45.225	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.908	0.949	46.107	0.038	0.038	0.000	0.000	0.000	0.000
203	A	204	LYS	1	1.014	1.004	40.505	0.023	0.023	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.924	-0.968	41.969	-0.048	-0.048	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.941	-0.971	41.674	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.850	0.942	34.963	0.049	0.049	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.034	-0.009	36.603	0.002	0.002	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.101	0.034	34.530	0.002	0.002	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.017	-0.003	29.365	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.038	-0.010	33.039	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.007	0.006	33.234	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.062	-0.031	31.873	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.759	-0.858	33.692	-0.035	-0.035	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.020	0.000	35.355	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.002	0.005	37.430	0.003	0.003	0.000	0.000	0.000	0.000
216	A	217	GLN	0	-0.006	0.005	40.444	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.024	-0.014	39.679	0.003	0.003	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.002	0.004	43.963	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.026	-0.013	43.933	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.916	-0.966	48.011	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.878	-0.970	51.684	-0.027	-0.027	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.017	0.003	44.895	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	PHE	0	-0.041	-0.013	49.280	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.030	0.000	44.053	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	PRO	0	0.051	0.017	44.455	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.753	-0.889	45.391	-0.037	-0.037	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.938	-0.972	41.838	-0.031	-0.031	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.004	0.013	40.904	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.063	-0.011	40.312	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.024	0.003	33.746	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.085	0.041	36.844	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.896	-0.952	37.364	-0.071	-0.071	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.901	0.923	40.388	0.048	0.048	0.000	0.000	0.000	0.000
234	A	235	GLY	0	-0.065	-0.027	43.181	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.863	0.916	39.037	0.076	0.076	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.095	0.054	37.198	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	238	PHE	0	-0.008	-0.016	36.067	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	239	TYR	0	0.015	-0.003	31.281	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.822	-0.921	32.012	-0.123	-0.123	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.015	-0.007	31.216	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.066	-0.036	31.179	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.851	0.942	27.761	0.173	0.173	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.021	0.024	26.631	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.027	-0.021	26.711	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	246	ASP	-1	-0.829	-0.882	24.583	-0.234	-0.234	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.004	-0.008	22.167	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.045	0.024	22.133	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	249	ARG	1	0.907	0.943	23.702	0.192	0.192	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.006	0.009	17.473	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.021	0.019	19.507	-0.019	-0.019	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.015	-0.011	20.872	0.012	0.012	0.000	0.000	0.000	0.000
252	A	253	ALA	0	-0.012	-0.006	19.874	0.009	0.009	0.000	0.000	0.000	0.000
253	A	254	ALA	0	0.018	0.018	17.497	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	255	MET	0	-0.027	-0.011	18.852	0.020	0.020	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.036	-0.020	21.949	0.018	0.018	0.000	0.000	0.000	0.000
256	A	257	VAL	0	0.022	0.000	17.073	0.014	0.014	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.020	0.015	19.628	0.011	0.011	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.018	-0.018	20.451	0.022	0.022	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.014	0.001	23.327	0.014	0.014	0.000	0.000	0.000	0.000
260	A	261	GLN	0	-0.022	-0.013	18.163	-0.033	-0.033	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.033	0.024	21.362	0.017	0.017	0.000	0.000	0.000	0.000
262	A	263	ALA	0	-0.033	-0.028	23.662	0.016	0.016	0.000	0.000	0.000	0.000
263	A	264	LEU	0	0.000	0.010	20.938	0.010	0.010	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.758	-0.809	20.732	-0.069	-0.069	0.000	0.000	0.000	0.000
265	A	266	TYR	0	-0.031	-0.019	23.683	0.016	0.016	0.000	0.000	0.000	0.000
266	A	267	ALA	0	0.024	0.009	27.303	0.009	0.009	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.005	-0.001	22.373	0.007	0.007	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.014	-0.008	26.352	0.009	0.009	0.000	0.000	0.000	0.000
269	A	270	TYR	0	0.000	-0.004	27.663	0.006	0.006	0.000	0.000	0.000	0.000
270	A	271	ALA	0	-0.006	-0.017	29.679	0.004	0.004	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.913	0.959	26.126	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	GLY	0	0.001	0.002	30.518	0.006	0.006	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.922	0.980	33.349	0.018	0.018	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.912	-0.959	35.864	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	276	ALA	0	-0.059	-0.035	38.456	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	PHE	0	-0.050	-0.042	40.661	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	GLY	0	-0.010	0.000	42.215	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.934	0.983	37.290	0.026	0.026	0.000	0.000	0.000	0.000
279	A	280	PRO	0	0.082	0.053	33.356	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.005	-0.010	33.598	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	282	ALA	0	0.019	0.001	29.795	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.944	-0.976	31.362	-0.030	-0.030	0.000	0.000	0.000	0.000
283	A	284	PHE	0	-0.028	0.002	33.590	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.861	-0.940	32.816	-0.082	-0.082	0.000	0.000	0.000	0.000
285	A	286	GLY	0	-0.046	-0.011	33.067	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.045	-0.030	31.092	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	288	SER	0	0.037	0.001	28.967	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	289	PHE	0	0.019	0.010	28.044	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	290	LYS	1	0.945	1.000	28.364	0.074	0.074	0.000	0.000	0.000	0.000
290	A	291	LEU	0	-0.043	-0.022	25.664	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	292	ALA	0	0.010	0.004	23.915	-0.015	-0.015	0.000	0.000	0.000	0.000
292	A	293	GLU	-1	-0.932	-0.944	23.537	-0.173	-0.173	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.041	0.016	24.268	-0.023	-0.023	0.000	0.000	0.000	0.000
294	A	295	ALA	0	-0.004	-0.004	20.005	-0.023	-0.023	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.049	-0.043	19.451	-0.046	-0.046	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.955	-0.981	19.849	-0.263	-0.263	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.017	0.005	19.593	-0.029	-0.029	0.000	0.000	0.000	0.000
298	A	299	GLU	-1	-0.890	-0.934	12.945	-0.739	-0.739	0.000	0.000	0.000	0.000
299	A	300	ALA	0	-0.012	-0.010	15.996	-0.086	-0.086	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.025	-0.028	17.812	-0.039	-0.039	0.000	0.000	0.000	0.000
301	A	302	ARG	1	0.808	0.884	12.296	0.421	0.421	0.000	0.000	0.000	0.000
302	A	303	LEU	0	-0.006	-0.003	11.921	-0.104	-0.104	0.000	0.000	0.000	0.000
303	A	304	LEU	0	-0.033	-0.014	14.228	-0.050	-0.050	0.000	0.000	0.000	0.000
304	A	305	TYR	0	-0.001	-0.037	13.735	-0.026	-0.026	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.007	0.016	9.774	0.006	0.006	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.972	0.990	12.897	0.538	0.538	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.047	-0.023	14.504	0.027	0.027	0.000	0.000	0.000	0.000
308	A	309	ALA	0	0.001	-0.009	13.615	0.047	0.047	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.815	-0.885	10.011	-1.422	-1.422	0.000	0.000	0.000	0.000
310	A	311	LEU	0	-0.061	-0.037	13.515	0.056	0.056	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.921	0.972	16.962	0.332	0.332	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.744	-0.855	13.434	-0.460	-0.460	0.000	0.000	0.000	0.000
313	A	314	ALA	0	-0.046	-0.006	14.923	0.037	0.037	0.000	0.000	0.000	0.000
314	A	315	GLY	0	-0.003	0.000	16.524	0.038	0.038	0.000	0.000	0.000	0.000
315	A	316	ARG	1	0.890	0.949	17.523	0.529	0.529	0.000	0.000	0.000	0.000
316	A	317	PRO	0	-0.011	-0.022	21.055	0.001	0.001	0.000	0.000	0.000	0.000
317	A	318	PHE	0	0.067	0.027	20.346	-0.026	-0.026	0.000	0.000	0.000	0.000
318	A	319	THR	0	-0.073	-0.047	22.196	0.001	0.001	0.000	0.000	0.000	0.000
319	A	320	LEU	0	-0.032	-0.010	24.603	0.013	0.013	0.000	0.000	0.000	0.000
320	A	321	GLU	-1	-0.829	-0.945	19.817	-0.397	-0.397	0.000	0.000	0.000	0.000
321	A	322	ALA	0	0.021	0.020	21.265	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	323	ALA	0	-0.035	-0.012	22.222	0.017	0.017	0.000	0.000	0.000	0.000
323	A	324	GLN	0	-0.010	-0.023	22.730	-0.010	-0.010	0.000	0.000	0.000	0.000
324	A	325	ALA	0	0.026	0.030	19.462	0.008	0.008	0.000	0.000	0.000	0.000
325	A	326	LYS	1	0.844	0.939	21.218	0.194	0.194	0.000	0.000	0.000	0.000
326	A	327	LEU	0	-0.034	-0.011	23.791	0.023	0.023	0.000	0.000	0.000	0.000
327	A	328	PHE	0	-0.021	-0.013	21.807	0.017	0.017	0.000	0.000	0.000	0.000
328	A	329	ALA	0	0.051	0.031	20.889	0.013	0.013	0.000	0.000	0.000	0.000
329	A	330	SER	0	-0.040	-0.037	22.759	0.026	0.026	0.000	0.000	0.000	0.000
330	A	331	GLU	-1	-0.868	-0.911	26.110	-0.140	-0.140	0.000	0.000	0.000	0.000
331	A	332	ALA	0	0.054	0.033	23.821	0.016	0.016	0.000	0.000	0.000	0.000
332	A	333	ALA	0	0.015	0.013	23.850	0.015	0.015	0.000	0.000	0.000	0.000
333	A	334	VAL	0	-0.048	-0.024	25.446	0.020	0.020	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.982	1.000	28.666	0.156	0.156	0.000	0.000	0.000	0.000
335	A	336	ALA	0	0.037	0.021	25.734	0.012	0.012	0.000	0.000	0.000	0.000
336	A	337	CYS	0	-0.070	-0.040	27.185	0.016	0.016	0.000	0.000	0.000	0.000
337	A	338	ASP	-1	-0.957	-0.977	29.356	-0.078	-0.078	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.849	-0.937	29.868	-0.098	-0.098	0.000	0.000	0.000	0.000
339	A	340	ALA	0	-0.039	-0.017	28.985	0.010	0.010	0.000	0.000	0.000	0.000
340	A	341	ILE	0	-0.025	-0.009	30.979	0.011	0.011	0.000	0.000	0.000	0.000
341	A	342	GLN	0	-0.011	-0.008	34.492	0.006	0.006	0.000	0.000	0.000	0.000
342	A	343	ILE	0	-0.057	-0.034	30.257	0.006	0.006	0.000	0.000	0.000	0.000
343	A	344	LEU	0	-0.024	-0.008	32.007	0.006	0.006	0.000	0.000	0.000	0.000
344	A	345	GLY	0	-0.003	0.009	35.593	0.006	0.006	0.000	0.000	0.000	0.000
345	A	346	GLY	0	0.000	-0.011	39.020	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	347	TYR	0	-0.024	-0.020	37.655	0.001	0.001	0.000	0.000	0.000	0.000
347	A	348	GLY	0	0.033	0.017	36.050	0.001	0.001	0.000	0.000	0.000	0.000
348	A	349	TYR	0	-0.049	-0.026	36.899	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	350	VAL	0	-0.044	-0.006	39.282	0.002	0.002	0.000	0.000	0.000	0.000
350	A	351	LYS	1	0.888	0.921	37.877	0.033	0.033	0.000	0.000	0.000	0.000
351	A	352	ASP	-1	-0.956	-0.951	37.524	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	353	TYR	0	-0.044	-0.029	34.494	0.004	0.004	0.000	0.000	0.000	0.000
353	A	354	PRO	0	-0.009	-0.006	30.261	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	355	VAL	0	0.037	0.021	30.112	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	356	GLU	-1	-0.702	-0.829	31.880	-0.047	-0.047	0.000	0.000	0.000	0.000
356	A	357	ARG	1	0.942	0.982	29.031	0.025	0.025	0.000	0.000	0.000	0.000
357	A	358	TYR	0	0.028	0.018	27.373	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	359	TRP	0	0.086	0.041	29.584	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	360	ARG	1	0.686	0.795	31.656	0.039	0.039	0.000	0.000	0.000	0.000
360	A	361	ASP	-1	-0.865	-0.940	29.198	-0.062	-0.062	0.000	0.000	0.000	0.000
361	A	362	ALA	0	0.029	0.008	27.559	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	363	ARG	1	0.889	0.971	28.844	0.093	0.093	0.000	0.000	0.000	0.000
363	A	364	LEU	0	0.031	0.016	31.058	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	365	THR	0	0.020	-0.004	25.904	-0.008	-0.008	0.000	0.000	0.000	0.000
365	A	366	ARG	1	0.908	0.955	28.500	0.126	0.126	0.000	0.000	0.000	0.000
366	A	367	ILE	0	-0.078	-0.048	30.665	0.002	0.002	0.000	0.000	0.000	0.000
367	A	368	GLY	0	0.004	0.002	31.343	0.002	0.002	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.836	-0.945	27.042	-0.169	-0.169	0.000	0.000	0.000	0.000
369	A	370	GLY	0	-0.009	0.002	29.589	-0.014	-0.014	0.000	0.000	0.000	0.000
370	A	371	THR	0	0.036	0.016	30.875	-0.009	-0.009	0.000	0.000	0.000	0.000
371	A	372	SER	0	0.047	-0.020	30.867	-0.010	-0.010	0.000	0.000	0.000	0.000
372	A	373	GLU	-1	-0.941	-0.975	31.896	-0.141	-0.141	0.000	0.000	0.000	0.000
373	A	374	ILE	0	-0.012	-0.004	32.855	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	375	LEU	0	-0.003	-0.005	27.429	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	376	LYS	1	0.990	0.998	30.513	0.153	0.153	0.000	0.000	0.000	0.000
376	A	377	LEU	0	-0.012	0.012	32.183	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	378	VAL	0	-0.055	-0.025	29.411	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	379	ILE	0	-0.019	-0.016	27.190	-0.008	-0.008	0.000	0.000	0.000	0.000
379	A	380	ALA	0	0.021	0.008	29.914	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	381	ARG	1	0.949	0.979	33.024	0.159	0.159	0.000	0.000	0.000	0.000
381	A	382	ARG	1	0.915	0.966	27.644	0.231	0.231	0.000	0.000	0.000	0.000
382	A	383	LEU	0	-0.022	-0.019	27.945	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	384	LEU	0	-0.021	-0.022	31.351	0.003	0.003	0.000	0.000	0.000	0.000
384	A	385	GLU	-1	-0.900	-0.954	33.184	-0.175	-0.175	0.000	0.000	0.000	0.000
385	A	386	ALA	0	-0.063	-0.017	30.452	0.003	0.003	0.000	0.000	0.000	0.000
386	A	387	VAL	0	-0.051	-0.007	32.432	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)