FMO DATABASE

FMODB ID: R8Z88

Calculation Name: 2AQ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s,s-(2-hydroxyethyl)thiocysteine

ligand 3-letter code: CME

PDB ID: 2AQ5

Chain ID: A

ChEMBL ID:

UniProt ID: O89053

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	OptHSide
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	395
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6894227.380721
FMO2-HF: Nuclear repulsion	6739263.878499
FMO2-HF: Total energy	-154963.502222
FMO2-MP2: Total energy	-155409.05693

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:SER)

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

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.
-3.754	-0.516	1.547	-1.996	-2.79	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.033

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	LYS	1	0.810	0.890	3.097	-1.605	0.471	0.124	-1.050	-1.151	-0.003
4	A	11	PHE	0	0.037	-0.001	5.706	0.669	0.669	0.000	0.000	0.000	0.000
5	A	12	ARG	1	0.914	0.968	2.362	-3.438	-2.587	1.423	-0.889	-1.385	0.002
6	A	13	HIS	0	-0.029	-0.020	4.254	0.205	0.516	0.000	-0.057	-0.254	0.000
7	A	14	VAL	0	0.028	0.026	6.615	-0.118	-0.118	0.000	0.000	0.000	0.000
8	A	15	PHE	0	-0.042	0.004	9.512	0.198	0.198	0.000	0.000	0.000	0.000
9	A	16	GLY	0	0.055	0.020	12.540	-0.078	-0.078	0.000	0.000	0.000	0.000
10	A	17	GLN	0	-0.065	-0.048	16.208	0.038	0.038	0.000	0.000	0.000	0.000
11	A	18	PRO	0	-0.006	-0.002	19.103	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	19	ALA	0	0.019	0.025	22.655	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	20	LYS	1	0.854	0.894	25.408	0.013	0.013	0.000	0.000	0.000	0.000
14	A	21	ALA	0	0.060	0.024	28.270	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	22	ASP	-1	-0.809	-0.880	31.390	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	23	GLN	0	-0.060	-0.030	28.731	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	24	CYS	0	-0.047	0.018	29.113	0.003	0.003	0.000	0.000	0.000	0.000
18	A	25	TYR	0	0.039	0.000	30.238	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	26	GLU	-1	-0.850	-0.949	33.219	0.030	0.030	0.000	0.000	0.000	0.000
20	A	27	ASP	-1	-0.816	-0.887	36.106	0.023	0.023	0.000	0.000	0.000	0.000
21	A	28	VAL	0	0.004	0.016	35.159	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.872	0.916	38.285	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	30	VAL	0	0.028	0.016	34.253	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	31	SER	0	-0.023	0.009	37.489	0.003	0.003	0.000	0.000	0.000	0.000
25	A	32	GLN	0	-0.075	-0.068	37.344	0.008	0.008	0.000	0.000	0.000	0.000
26	A	33	THR	0	-0.010	0.007	39.246	0.003	0.003	0.000	0.000	0.000	0.000
27	A	34	THR	0	-0.045	-0.026	36.942	0.004	0.004	0.000	0.000	0.000	0.000
28	A	35	TRP	0	-0.011	-0.022	35.745	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	36	ASP	-1	-0.911	-0.936	31.427	0.082	0.082	0.000	0.000	0.000	0.000
30	A	37	SER	0	0.013	0.003	31.293	0.001	0.001	0.000	0.000	0.000	0.000
31	A	38	GLY	0	0.064	0.013	29.270	0.006	0.006	0.000	0.000	0.000	0.000
32	A	39	PHE	0	-0.009	-0.018	30.015	0.004	0.004	0.000	0.000	0.000	0.000
33	A	40	CYS	0	-0.025	-0.012	29.525	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.041	0.034	29.998	0.000	0.000	0.000	0.000	0.000	0.000
35	A	42	VAL	0	-0.026	-0.005	27.062	0.000	0.000	0.000	0.000	0.000	0.000
36	A	43	ASN	0	0.011	0.005	29.125	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	44	PRO	0	0.043	-0.012	28.275	0.002	0.002	0.000	0.000	0.000	0.000
38	A	45	LYS	1	0.778	0.883	30.131	0.048	0.048	0.000	0.000	0.000	0.000
39	A	46	PHE	0	-0.020	-0.018	33.059	0.004	0.004	0.000	0.000	0.000	0.000
40	A	47	MET	0	0.006	0.035	31.120	0.001	0.001	0.000	0.000	0.000	0.000
41	A	48	ALA	0	0.039	0.010	32.880	0.001	0.001	0.000	0.000	0.000	0.000
42	A	49	LEU	0	0.013	-0.009	33.232	0.003	0.003	0.000	0.000	0.000	0.000
43	A	50	ILE	0	0.011	0.021	35.094	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	51	CME	0	-0.055	-0.004	37.643	0.005	0.005	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.816	-0.899	40.401	0.038	0.038	0.000	0.000	0.000	0.000
46	A	53	ALA	0	-0.071	-0.037	42.534	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	54	SER	0	0.022	0.000	45.901	0.000	0.000	0.000	0.000	0.000	0.000
48	A	55	GLY	0	-0.024	-0.014	48.885	0.000	0.000	0.000	0.000	0.000	0.000
49	A	56	GLY	0	0.003	0.001	49.170	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	57	GLY	0	-0.004	0.026	45.336	0.003	0.003	0.000	0.000	0.000	0.000
51	A	58	ALA	0	-0.040	-0.040	43.780	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	59	PHE	0	-0.006	0.000	38.715	0.003	0.003	0.000	0.000	0.000	0.000
53	A	60	LEU	0	0.045	0.013	37.319	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	61	VAL	0	0.016	0.008	37.294	0.000	0.000	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.029	-0.012	36.230	0.000	0.000	0.000	0.000	0.000	0.000
56	A	63	PRO	0	0.023	0.003	35.853	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	64	LEU	0	0.016	0.015	29.317	0.004	0.004	0.000	0.000	0.000	0.000
58	A	65	GLY	0	0.005	0.008	32.775	0.002	0.002	0.000	0.000	0.000	0.000
59	A	66	LYS	1	0.860	0.942	34.436	0.021	0.021	0.000	0.000	0.000	0.000
60	A	67	THR	0	0.003	0.006	31.614	0.002	0.002	0.000	0.000	0.000	0.000
61	A	68	GLY	0	0.015	0.011	34.659	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.807	0.883	36.469	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	70	VAL	0	0.014	0.011	37.708	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	71	ASP	-1	-0.813	-0.904	40.471	0.010	0.010	0.000	0.000	0.000	0.000
65	A	72	LYS	1	0.916	0.954	44.073	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	73	ASN	0	-0.063	-0.059	45.751	0.002	0.002	0.000	0.000	0.000	0.000
67	A	74	VAL	0	-0.021	0.011	41.899	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	75	PRO	0	0.004	0.012	45.153	0.002	0.002	0.000	0.000	0.000	0.000
69	A	76	LEU	0	-0.037	-0.020	42.201	0.000	0.000	0.000	0.000	0.000	0.000
70	A	77	VAL	0	0.025	0.022	41.921	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	78	CSO	0	-0.057	-0.042	44.349	0.002	0.002	0.000	0.000	0.000	0.000
72	A	79	GLY	0	0.085	0.056	46.595	0.000	0.000	0.000	0.000	0.000	0.000
73	A	80	HIS	0	-0.012	-0.002	44.162	0.000	0.000	0.000	0.000	0.000	0.000
74	A	81	THR	0	-0.031	-0.026	47.988	0.001	0.001	0.000	0.000	0.000	0.000
75	A	82	ALA	0	-0.031	-0.019	47.893	0.001	0.001	0.000	0.000	0.000	0.000
76	A	83	PRO	0	0.039	0.027	43.308	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	84	VAL	0	0.013	0.014	39.320	0.000	0.000	0.000	0.000	0.000	0.000
78	A	85	LEU	0	-0.068	-0.031	38.683	0.004	0.004	0.000	0.000	0.000	0.000
79	A	86	ASP	-1	-0.832	-0.919	33.919	0.025	0.025	0.000	0.000	0.000	0.000
80	A	87	ILE	0	-0.029	-0.009	34.088	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	88	ALA	0	0.043	0.028	33.071	0.001	0.001	0.000	0.000	0.000	0.000
82	A	89	TRP	0	-0.028	-0.024	31.780	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	90	CSO	0	-0.035	0.011	33.210	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	91	PRO	0	0.019	0.004	30.732	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	92	HIS	1	0.825	0.887	32.421	0.046	0.046	0.000	0.000	0.000	0.000
86	A	93	ASN	0	0.063	0.000	35.186	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	94	ASP	-1	-0.787	-0.841	32.748	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	95	ASN	0	-0.014	-0.018	35.418	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	96	VAL	0	0.021	0.031	37.870	0.004	0.004	0.000	0.000	0.000	0.000
90	A	97	ILE	0	-0.041	-0.013	35.714	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	98	ALA	0	0.025	0.021	37.595	0.001	0.001	0.000	0.000	0.000	0.000
92	A	99	SER	0	0.006	-0.021	37.982	0.001	0.001	0.000	0.000	0.000	0.000
93	A	100	GLY	0	0.036	0.033	39.530	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	101	SER	0	0.043	0.027	40.928	0.004	0.004	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-0.787	-0.920	43.524	0.034	0.034	0.000	0.000	0.000	0.000
96	A	103	ASP	-1	-0.774	-0.851	45.495	0.013	0.013	0.000	0.000	0.000	0.000
97	A	104	CYS	0	-0.100	-0.040	46.420	0.000	0.000	0.000	0.000	0.000	0.000
98	A	105	THR	0	-0.003	-0.013	46.847	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	106	VAL	0	0.021	-0.006	41.504	0.002	0.002	0.000	0.000	0.000	0.000
100	A	107	MET	0	-0.076	-0.002	43.405	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	108	VAL	0	0.019	0.006	41.486	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	109	TRP	0	0.019	-0.005	41.813	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.915	-0.966	41.957	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	111	ILE	0	-0.063	-0.035	39.650	0.003	0.003	0.000	0.000	0.000	0.000
105	A	112	PRO	0	0.042	0.025	41.989	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	113	ASP	-1	-0.745	-0.838	39.767	-0.043	-0.043	0.000	0.000	0.000	0.000
107	A	114	GLY	0	-0.070	-0.034	40.611	0.002	0.002	0.000	0.000	0.000	0.000
108	A	115	GLY	0	-0.046	-0.033	41.319	0.002	0.002	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.017	0.001	41.905	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	117	VAL	0	0.000	0.002	44.794	0.000	0.000	0.000	0.000	0.000	0.000
111	A	118	LEU	0	-0.020	-0.021	47.978	0.002	0.002	0.000	0.000	0.000	0.000
112	A	119	PRO	0	-0.025	-0.027	47.770	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	120	LEU	0	-0.001	0.026	44.577	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	121	ARG	1	0.909	0.928	47.643	0.001	0.001	0.000	0.000	0.000	0.000
115	A	122	GLU	-1	-0.860	-0.925	50.234	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	123	PRO	0	-0.041	-0.004	46.778	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	124	VAL	0	-0.034	-0.024	45.909	0.000	0.000	0.000	0.000	0.000	0.000
118	A	125	ILE	0	-0.004	-0.006	46.139	0.000	0.000	0.000	0.000	0.000	0.000
119	A	126	THR	0	0.042	0.012	47.012	0.000	0.000	0.000	0.000	0.000	0.000
120	A	127	LEU	0	-0.046	-0.016	43.828	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	128	GLU	-1	-0.911	-0.963	47.416	0.006	0.006	0.000	0.000	0.000	0.000
122	A	129	GLY	0	0.020	-0.009	49.092	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	130	HIS	0	-0.057	0.005	43.092	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	131	THR	0	-0.039	-0.028	47.763	0.000	0.000	0.000	0.000	0.000	0.000
125	A	132	LYS	1	0.883	0.921	46.537	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	133	ARG	1	0.850	0.927	41.879	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	134	VAL	0	0.037	0.014	40.622	0.002	0.002	0.000	0.000	0.000	0.000
128	A	135	GLY	0	0.004	-0.005	38.543	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	136	ILE	0	-0.016	0.000	34.148	0.003	0.003	0.000	0.000	0.000	0.000
130	A	137	VAL	0	-0.002	-0.001	35.558	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.015	0.007	32.911	0.000	0.000	0.000	0.000	0.000	0.000
132	A	139	TRP	0	0.026	0.002	33.724	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	140	HIS	0	0.076	0.066	33.284	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	141	PRO	0	0.028	0.015	30.001	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	142	THR	0	-0.104	-0.065	31.589	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	143	ALA	0	0.044	0.030	34.120	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	144	GLN	0	-0.015	-0.034	37.856	0.000	0.000	0.000	0.000	0.000	0.000
138	A	145	ASN	0	-0.034	-0.025	39.784	0.000	0.000	0.000	0.000	0.000	0.000
139	A	146	VAL	0	0.048	0.060	38.797	0.004	0.004	0.000	0.000	0.000	0.000
140	A	147	LEU	0	-0.034	-0.010	37.602	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	148	LEU	0	-0.001	0.014	35.945	0.002	0.002	0.000	0.000	0.000	0.000
142	A	149	SER	0	0.012	-0.014	38.083	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	150	ALA	0	0.008	-0.001	37.956	0.000	0.000	0.000	0.000	0.000	0.000
144	A	151	GLY	0	0.035	0.029	39.931	0.001	0.001	0.000	0.000	0.000	0.000
145	A	152	CSO	0	-0.014	-0.016	41.414	0.002	0.002	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.857	-0.919	43.401	0.022	0.022	0.000	0.000	0.000	0.000
147	A	154	ASN	0	-0.045	-0.022	42.132	0.000	0.000	0.000	0.000	0.000	0.000
148	A	155	VAL	0	0.009	0.026	43.162	0.000	0.000	0.000	0.000	0.000	0.000
149	A	156	ILE	0	0.003	-0.010	37.654	0.001	0.001	0.000	0.000	0.000	0.000
150	A	157	LEU	0	-0.014	0.006	41.748	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	158	VAL	0	0.009	-0.001	40.061	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	159	TRP	0	0.006	-0.009	42.213	0.000	0.000	0.000	0.000	0.000	0.000
153	A	160	ASP	-1	-0.770	-0.866	42.773	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	161	VAL	0	-0.040	-0.038	42.106	0.001	0.001	0.000	0.000	0.000	0.000
155	A	162	GLY	0	-0.075	-0.036	44.900	0.000	0.000	0.000	0.000	0.000	0.000
156	A	163	THR	0	-0.058	-0.059	46.905	0.001	0.001	0.000	0.000	0.000	0.000
157	A	164	GLY	0	-0.020	-0.006	48.109	0.001	0.001	0.000	0.000	0.000	0.000
158	A	165	ALA	0	-0.015	0.013	49.113	0.002	0.002	0.000	0.000	0.000	0.000
159	A	166	ALA	0	0.018	0.007	47.018	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	167	VAL	0	-0.039	-0.041	44.516	0.000	0.000	0.000	0.000	0.000	0.000
161	A	168	LEU	0	-0.033	-0.002	41.891	0.000	0.000	0.000	0.000	0.000	0.000
162	A	169	THR	0	-0.010	-0.018	45.131	0.001	0.001	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.027	0.004	39.828	0.000	0.000	0.000	0.000	0.000	0.000
164	A	171	GLY	0	0.076	0.035	43.896	0.001	0.001	0.000	0.000	0.000	0.000
165	A	172	PRO	0	0.008	-0.010	44.458	0.001	0.001	0.000	0.000	0.000	0.000
166	A	173	ASP	-1	-0.944	-0.972	45.646	0.022	0.022	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.026	0.004	40.235	0.001	0.001	0.000	0.000	0.000	0.000
168	A	175	HIS	0	0.021	0.006	37.734	0.005	0.005	0.000	0.000	0.000	0.000
169	A	176	PRO	0	0.019	0.021	41.081	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	177	ASP	-1	-0.815	-0.894	40.556	0.053	0.053	0.000	0.000	0.000	0.000
171	A	178	THR	0	-0.046	-0.044	37.947	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	179	ILE	0	0.023	0.020	35.797	0.004	0.004	0.000	0.000	0.000	0.000
173	A	180	TYR	0	-0.019	-0.012	32.430	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	181	SER	0	0.030	0.003	30.111	0.002	0.002	0.000	0.000	0.000	0.000
175	A	182	VAL	0	-0.004	-0.008	32.104	0.001	0.001	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.839	-0.902	26.582	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	184	TRP	0	0.001	-0.004	30.033	0.001	0.001	0.000	0.000	0.000	0.000
178	A	185	SER	0	-0.014	-0.010	27.962	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	186	ARG	1	0.937	0.956	22.938	0.132	0.132	0.000	0.000	0.000	0.000
180	A	187	ASP	-1	-0.827	-0.931	27.604	-0.050	-0.050	0.000	0.000	0.000	0.000
181	A	188	GLY	0	-0.015	-0.001	30.964	0.002	0.002	0.000	0.000	0.000	0.000
182	A	189	ALA	0	-0.026	0.006	32.615	0.004	0.004	0.000	0.000	0.000	0.000
183	A	190	LEU	0	-0.043	-0.036	30.866	0.006	0.006	0.000	0.000	0.000	0.000
184	A	191	ILE	0	-0.005	0.001	32.251	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	192	CYS	0	-0.017	-0.003	29.074	0.006	0.006	0.000	0.000	0.000	0.000
186	A	193	THR	0	-0.006	-0.023	31.101	0.001	0.001	0.000	0.000	0.000	0.000
187	A	194	SER	0	-0.035	-0.024	30.431	0.005	0.005	0.000	0.000	0.000	0.000
188	A	195	CYS	0	-0.019	0.013	32.567	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	196	ARG	1	0.864	0.907	35.335	-0.054	-0.054	0.000	0.000	0.000	0.000
190	A	197	ASP	-1	-0.820	-0.921	37.316	0.055	0.055	0.000	0.000	0.000	0.000
191	A	198	LYS	1	0.835	0.910	34.206	-0.095	-0.095	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.838	0.924	34.115	-0.051	-0.051	0.000	0.000	0.000	0.000
193	A	200	VAL	0	-0.007	-0.003	28.732	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	201	ARG	1	0.727	0.855	32.125	-0.042	-0.042	0.000	0.000	0.000	0.000
195	A	202	VAL	0	0.021	0.009	29.817	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	203	ILE	0	-0.007	-0.014	32.862	0.000	0.000	0.000	0.000	0.000	0.000
197	A	204	GLU	-1	-0.758	-0.861	35.555	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	205	PRO	0	-0.030	-0.016	36.549	0.002	0.002	0.000	0.000	0.000	0.000
199	A	206	ARG	1	0.795	0.862	37.703	0.023	0.023	0.000	0.000	0.000	0.000
200	A	207	LYS	1	0.885	0.932	41.989	0.003	0.003	0.000	0.000	0.000	0.000
201	A	208	GLY	0	0.038	0.023	41.232	0.002	0.002	0.000	0.000	0.000	0.000
202	A	209	THR	0	-0.075	-0.033	39.571	0.003	0.003	0.000	0.000	0.000	0.000
203	A	210	VAL	0	0.035	0.022	36.627	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	211	VAL	0	-0.053	-0.032	33.426	0.001	0.001	0.000	0.000	0.000	0.000
205	A	212	ALA	0	-0.002	0.004	31.464	0.001	0.001	0.000	0.000	0.000	0.000
206	A	213	GLU	-1	-0.775	-0.888	33.325	0.043	0.043	0.000	0.000	0.000	0.000
207	A	214	LYS	1	0.824	0.936	28.615	-0.101	-0.101	0.000	0.000	0.000	0.000
208	A	215	ASP	-1	-0.829	-0.911	31.865	0.071	0.071	0.000	0.000	0.000	0.000
209	A	216	ARG	1	0.855	0.912	32.756	-0.082	-0.082	0.000	0.000	0.000	0.000
210	A	217	PRO	0	-0.022	0.006	27.370	0.007	0.007	0.000	0.000	0.000	0.000
211	A	218	HIS	0	0.048	0.033	23.930	0.004	0.004	0.000	0.000	0.000	0.000
212	A	219	GLU	-1	-0.781	-0.891	29.062	0.097	0.097	0.000	0.000	0.000	0.000
213	A	220	GLY	0	-0.051	-0.011	30.723	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	221	THR	0	-0.071	-0.053	32.357	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	222	ARG	1	0.877	0.958	31.383	-0.127	-0.127	0.000	0.000	0.000	0.000
216	A	223	PRO	0	0.018	0.009	31.470	0.002	0.002	0.000	0.000	0.000	0.000
217	A	224	VAL	0	0.007	0.009	27.765	0.011	0.011	0.000	0.000	0.000	0.000
218	A	225	HIS	0	0.008	0.019	26.870	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	226	ALA	0	0.001	-0.006	25.818	0.013	0.013	0.000	0.000	0.000	0.000
220	A	227	VAL	0	-0.012	0.004	22.373	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	228	PHE	0	-0.004	-0.005	23.978	0.009	0.009	0.000	0.000	0.000	0.000
222	A	229	VAL	0	-0.045	-0.025	18.897	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	230	SER	0	-0.024	-0.033	17.171	0.000	0.000	0.000	0.000	0.000	0.000
224	A	231	GLU	-1	-0.930	-0.966	19.972	-0.071	-0.071	0.000	0.000	0.000	0.000
225	A	232	GLY	0	-0.014	-0.007	22.506	0.008	0.008	0.000	0.000	0.000	0.000
226	A	233	LYS	1	0.894	0.957	18.230	0.011	0.011	0.000	0.000	0.000	0.000
227	A	234	ILE	0	0.029	0.022	22.755	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.016	-0.002	18.119	0.018	0.018	0.000	0.000	0.000	0.000
229	A	236	THR	0	0.009	-0.014	21.949	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	237	THR	0	-0.036	-0.021	21.855	0.020	0.020	0.000	0.000	0.000	0.000
231	A	238	GLY	0	0.057	0.016	24.165	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	239	PHE	0	-0.052	-0.019	25.835	0.016	0.016	0.000	0.000	0.000	0.000
233	A	240	SER	0	0.091	0.048	27.064	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	241	ARG	1	0.870	0.915	28.817	-0.113	-0.113	0.000	0.000	0.000	0.000
235	A	242	MET	0	-0.037	-0.027	30.861	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	243	SER	0	-0.045	-0.020	30.357	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	244	GLU	-1	-0.876	-0.927	23.905	0.264	0.264	0.000	0.000	0.000	0.000
238	A	245	ARG	1	0.698	0.790	23.623	-0.217	-0.217	0.000	0.000	0.000	0.000
239	A	246	GLN	0	-0.022	-0.033	21.867	0.007	0.007	0.000	0.000	0.000	0.000
240	A	247	VAL	0	0.004	0.002	17.295	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	248	ALA	0	-0.007	0.003	19.761	0.028	0.028	0.000	0.000	0.000	0.000
242	A	249	LEU	0	-0.012	0.007	16.202	-0.024	-0.024	0.000	0.000	0.000	0.000
243	A	250	TRP	0	0.040	-0.010	19.901	0.013	0.013	0.000	0.000	0.000	0.000
244	A	251	ASP	-1	-0.780	-0.884	22.806	0.036	0.036	0.000	0.000	0.000	0.000
245	A	252	THR	0	-0.064	-0.048	23.990	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	253	LYS	1	0.915	0.950	26.945	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	254	HIS	0	-0.093	-0.050	25.976	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	255	LEU	0	0.032	0.029	26.652	0.010	0.010	0.000	0.000	0.000	0.000
249	A	256	GLU	-1	-0.912	-0.956	28.495	0.082	0.082	0.000	0.000	0.000	0.000
250	A	257	GLU	-1	-0.940	-0.984	25.287	0.149	0.149	0.000	0.000	0.000	0.000
251	A	258	PRO	0	-0.057	-0.003	21.717	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	259	LEU	0	-0.042	-0.025	18.625	0.010	0.010	0.000	0.000	0.000	0.000
253	A	260	SER	0	-0.020	-0.013	15.428	0.046	0.046	0.000	0.000	0.000	0.000
254	A	261	LEU	0	0.013	0.014	18.382	-0.031	-0.031	0.000	0.000	0.000	0.000
255	A	262	GLN	0	-0.096	-0.056	13.361	0.073	0.073	0.000	0.000	0.000	0.000
256	A	263	GLU	-1	-0.790	-0.886	18.409	0.224	0.224	0.000	0.000	0.000	0.000
257	A	264	LEU	0	-0.073	-0.034	17.580	0.047	0.047	0.000	0.000	0.000	0.000
258	A	265	ASP	-1	-0.764	-0.835	20.151	0.285	0.285	0.000	0.000	0.000	0.000
259	A	266	THR	0	0.029	0.031	23.193	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	267	SER	0	-0.001	-0.012	25.775	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	268	SER	0	-0.040	-0.033	28.400	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	269	GLY	0	0.026	0.020	28.445	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	270	VAL	0	0.034	0.010	27.458	0.015	0.015	0.000	0.000	0.000	0.000
264	A	271	LEU	0	-0.027	-0.003	21.384	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	272	LEU	0	0.030	0.010	24.555	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	273	PRO	0	0.006	0.002	21.279	0.010	0.010	0.000	0.000	0.000	0.000
267	A	274	PHE	0	0.011	0.000	20.142	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	275	PHE	0	0.041	0.016	16.716	0.000	0.000	0.000	0.000	0.000	0.000
269	A	276	ASP	-1	-0.773	-0.849	16.454	-0.237	-0.237	0.000	0.000	0.000	0.000
270	A	277	PRO	0	0.022	-0.006	17.190	-0.030	-0.030	0.000	0.000	0.000	0.000
271	A	278	ASP	-1	-0.841	-0.900	18.082	-0.224	-0.224	0.000	0.000	0.000	0.000
272	A	279	THR	0	-0.064	-0.066	12.709	-0.054	-0.054	0.000	0.000	0.000	0.000
273	A	280	ASN	0	0.005	0.020	12.837	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	281	ILE	0	0.001	0.017	10.978	0.051	0.051	0.000	0.000	0.000	0.000
275	A	282	VAL	0	-0.007	-0.001	13.759	0.008	0.008	0.000	0.000	0.000	0.000
276	A	283	TYR	0	0.014	-0.010	14.236	0.057	0.057	0.000	0.000	0.000	0.000
277	A	284	LEU	0	-0.007	0.000	17.074	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	285	CYS	0	-0.011	-0.006	19.451	0.026	0.026	0.000	0.000	0.000	0.000
279	A	286	GLY	0	0.102	0.073	22.148	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	287	LYS	1	0.803	0.910	25.536	-0.058	-0.058	0.000	0.000	0.000	0.000
281	A	288	GLY	0	-0.027	-0.014	28.703	0.005	0.005	0.000	0.000	0.000	0.000
282	A	289	ASP	-1	-0.791	-0.848	23.493	0.194	0.194	0.000	0.000	0.000	0.000
283	A	290	SER	0	-0.035	-0.016	23.795	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	291	SER	0	-0.050	-0.024	18.758	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	292	ILE	0	0.025	0.016	16.899	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	293	ARG	1	0.862	0.929	15.003	-0.318	-0.318	0.000	0.000	0.000	0.000
287	A	294	TYR	0	-0.014	-0.042	9.846	-0.064	-0.064	0.000	0.000	0.000	0.000
288	A	295	PHE	0	0.007	0.000	11.141	0.145	0.145	0.000	0.000	0.000	0.000
289	A	296	GLU	-1	-0.810	-0.870	7.421	-1.168	-1.168	0.000	0.000	0.000	0.000
290	A	297	ILE	0	0.005	0.004	10.793	0.126	0.126	0.000	0.000	0.000	0.000
291	A	298	THR	0	0.004	0.002	8.954	-0.089	-0.089	0.000	0.000	0.000	0.000
292	A	299	SER	0	-0.001	-0.011	12.365	0.028	0.028	0.000	0.000	0.000	0.000
293	A	300	GLU	-1	-0.973	-0.978	8.819	0.829	0.829	0.000	0.000	0.000	0.000
294	A	301	ALA	0	0.018	0.035	12.173	0.049	0.049	0.000	0.000	0.000	0.000
295	A	302	PRO	0	0.017	-0.005	10.867	0.063	0.063	0.000	0.000	0.000	0.000
296	A	303	PHE	0	0.000	-0.013	12.768	-0.028	-0.028	0.000	0.000	0.000	0.000
297	A	304	LEU	0	0.003	0.003	13.082	-0.077	-0.077	0.000	0.000	0.000	0.000
298	A	305	HIS	0	-0.014	-0.004	7.683	0.274	0.274	0.000	0.000	0.000	0.000
299	A	306	TYR	0	0.008	0.002	9.743	-0.159	-0.159	0.000	0.000	0.000	0.000
300	A	307	LEU	0	-0.062	-0.012	6.174	0.300	0.300	0.000	0.000	0.000	0.000
301	A	308	SER	0	-0.020	-0.029	7.927	0.508	0.508	0.000	0.000	0.000	0.000
302	A	309	MET	0	-0.014	0.002	10.291	-0.159	-0.159	0.000	0.000	0.000	0.000
303	A	310	PHE	0	0.003	0.019	13.895	0.024	0.024	0.000	0.000	0.000	0.000
304	A	311	SER	0	0.021	0.007	16.140	0.003	0.003	0.000	0.000	0.000	0.000
305	A	312	SER	0	-0.045	-0.045	18.968	-0.029	-0.029	0.000	0.000	0.000	0.000
306	A	313	LYS	1	0.929	0.962	22.465	-0.112	-0.112	0.000	0.000	0.000	0.000
307	A	314	GLU	-1	-0.849	-0.926	25.829	0.118	0.118	0.000	0.000	0.000	0.000
308	A	315	SER	0	-0.002	0.000	26.161	0.006	0.006	0.000	0.000	0.000	0.000
309	A	316	GLN	0	-0.033	-0.030	23.001	-0.023	-0.023	0.000	0.000	0.000	0.000
310	A	317	ARG	1	0.835	0.874	27.888	-0.079	-0.079	0.000	0.000	0.000	0.000
311	A	318	GLY	0	0.041	0.012	29.079	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	319	MET	0	-0.061	-0.013	23.070	0.002	0.002	0.000	0.000	0.000	0.000
313	A	320	GLY	0	0.030	0.034	26.776	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	321	TYR	0	-0.010	-0.017	18.684	0.002	0.002	0.000	0.000	0.000	0.000
315	A	322	MET	0	-0.023	0.002	23.262	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	323	PRO	0	0.013	0.011	23.118	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	324	LYS	1	0.882	0.925	17.472	0.231	0.231	0.000	0.000	0.000	0.000
318	A	325	ARG	1	0.801	0.862	23.107	0.078	0.078	0.000	0.000	0.000	0.000
319	A	326	GLY	0	-0.008	0.003	25.544	0.002	0.002	0.000	0.000	0.000	0.000
320	A	327	LEU	0	-0.053	-0.010	19.250	0.010	0.010	0.000	0.000	0.000	0.000
321	A	328	GLU	-1	-0.811	-0.896	21.602	-0.115	-0.115	0.000	0.000	0.000	0.000
322	A	329	VAL	0	0.019	0.002	19.836	-0.021	-0.021	0.000	0.000	0.000	0.000
323	A	330	ASN	0	-0.047	-0.049	19.379	-0.055	-0.055	0.000	0.000	0.000	0.000
324	A	331	LYS	1	0.771	0.872	19.315	0.108	0.108	0.000	0.000	0.000	0.000
325	A	332	CSO	0	-0.021	-0.001	14.217	-0.034	-0.034	0.000	0.000	0.000	0.000
326	A	333	GLU	-1	-0.722	-0.811	14.942	-0.116	-0.116	0.000	0.000	0.000	0.000
327	A	334	ILE	0	0.002	0.009	11.925	-0.025	-0.025	0.000	0.000	0.000	0.000
328	A	335	ALA	0	-0.008	-0.005	16.184	0.012	0.012	0.000	0.000	0.000	0.000
329	A	336	ARG	1	0.799	0.865	18.253	0.083	0.083	0.000	0.000	0.000	0.000
330	A	337	PHE	0	0.006	0.011	17.623	0.002	0.002	0.000	0.000	0.000	0.000
331	A	338	TYR	0	0.024	0.006	22.415	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	339	LYS	1	0.927	0.966	23.980	-0.116	-0.116	0.000	0.000	0.000	0.000
333	A	340	LEU	0	0.002	0.000	26.462	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	341	HIS	0	-0.037	-0.035	27.436	0.012	0.012	0.000	0.000	0.000	0.000
335	A	342	GLU	-1	-0.820	-0.892	31.155	0.068	0.068	0.000	0.000	0.000	0.000
336	A	343	ARG	1	0.833	0.916	34.726	-0.038	-0.038	0.000	0.000	0.000	0.000
337	A	344	LYS	1	0.794	0.882	28.686	-0.057	-0.057	0.000	0.000	0.000	0.000
338	A	345	CYS	0	-0.024	-0.004	30.450	0.004	0.004	0.000	0.000	0.000	0.000
339	A	346	GLU	-1	-0.797	-0.905	25.379	0.071	0.071	0.000	0.000	0.000	0.000
340	A	347	PRO	0	0.036	0.020	25.207	0.006	0.006	0.000	0.000	0.000	0.000
341	A	348	ILE	0	-0.060	-0.026	19.132	0.009	0.009	0.000	0.000	0.000	0.000
342	A	349	ALA	0	0.029	0.031	19.030	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	350	MET	0	-0.008	0.011	13.997	0.045	0.045	0.000	0.000	0.000	0.000
344	A	351	THR	0	0.011	-0.002	13.898	-0.040	-0.040	0.000	0.000	0.000	0.000
345	A	352	VAL	0	0.021	0.014	8.935	0.036	0.036	0.000	0.000	0.000	0.000
346	A	353	PRO	0	-0.039	-0.011	8.677	0.004	0.004	0.000	0.000	0.000	0.000
347	A	354	ARG	1	0.815	0.853	9.785	0.947	0.947	0.000	0.000	0.000	0.000
348	A	355	LYS	1	0.919	0.944	12.689	0.350	0.350	0.000	0.000	0.000	0.000
349	A	356	SER	0	-0.008	-0.005	15.843	-0.029	-0.029	0.000	0.000	0.000	0.000
350	A	357	ASP	-1	-0.862	-0.915	18.096	-0.243	-0.243	0.000	0.000	0.000	0.000
351	A	358	LEU	0	-0.049	-0.020	19.823	0.022	0.022	0.000	0.000	0.000	0.000
352	A	359	PHE	0	0.038	0.015	19.579	-0.030	-0.030	0.000	0.000	0.000	0.000
353	A	360	GLN	0	0.000	-0.001	14.777	-0.123	-0.123	0.000	0.000	0.000	0.000
354	A	361	GLU	-1	-0.788	-0.901	17.147	-0.356	-0.356	0.000	0.000	0.000	0.000
355	A	362	ASP	-1	-0.763	-0.834	11.996	-1.082	-1.082	0.000	0.000	0.000	0.000
356	A	363	LEU	0	-0.075	-0.034	10.961	-0.052	-0.052	0.000	0.000	0.000	0.000
357	A	364	TYR	0	-0.049	-0.041	14.597	0.044	0.044	0.000	0.000	0.000	0.000
358	A	365	PRO	0	0.013	0.023	17.054	0.026	0.026	0.000	0.000	0.000	0.000
359	A	366	PRO	0	-0.013	-0.022	20.043	0.023	0.023	0.000	0.000	0.000	0.000
360	A	367	THR	0	-0.029	-0.034	22.367	0.006	0.006	0.000	0.000	0.000	0.000
361	A	368	ALA	0	-0.005	-0.007	24.095	0.010	0.010	0.000	0.000	0.000	0.000
362	A	369	GLY	0	0.000	0.000	26.940	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	370	PRO	0	-0.057	-0.025	29.720	0.006	0.006	0.000	0.000	0.000	0.000
364	A	371	ASP	-1	-0.862	-0.949	32.848	-0.061	-0.061	0.000	0.000	0.000	0.000
365	A	372	PRO	0	-0.061	-0.034	34.530	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	373	ALA	0	-0.009	0.006	34.258	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	374	LEU	0	-0.038	-0.005	36.376	0.001	0.001	0.000	0.000	0.000	0.000
368	A	375	THR	0	-0.037	-0.055	39.468	0.002	0.002	0.000	0.000	0.000	0.000
369	A	376	ALA	0	0.061	0.023	42.127	0.000	0.000	0.000	0.000	0.000	0.000
370	A	377	GLU	-1	-0.887	-0.950	43.158	-0.018	-0.018	0.000	0.000	0.000	0.000
371	A	378	GLU	-1	-0.837	-0.877	42.704	-0.043	-0.043	0.000	0.000	0.000	0.000
372	A	379	TRP	0	0.013	0.004	37.106	0.002	0.002	0.000	0.000	0.000	0.000
373	A	380	LEU	0	0.007	0.001	41.410	0.002	0.002	0.000	0.000	0.000	0.000
374	A	381	GLY	0	-0.034	-0.008	44.048	0.002	0.002	0.000	0.000	0.000	0.000
375	A	382	GLY	0	-0.038	-0.019	42.219	0.001	0.001	0.000	0.000	0.000	0.000
376	A	383	ARG	1	0.837	0.917	39.221	0.047	0.047	0.000	0.000	0.000	0.000
377	A	384	ASP	-1	-0.774	-0.878	35.121	-0.028	-0.028	0.000	0.000	0.000	0.000
378	A	385	ALA	0	-0.032	-0.029	34.547	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	386	GLY	0	0.032	0.023	30.411	0.003	0.003	0.000	0.000	0.000	0.000
380	A	387	PRO	0	-0.001	-0.006	27.787	0.000	0.000	0.000	0.000	0.000	0.000
381	A	388	LEU	0	0.003	0.012	30.176	-0.009	-0.009	0.000	0.000	0.000	0.000
382	A	389	LEU	0	-0.043	-0.016	25.547	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	390	ILE	0	-0.018	-0.008	27.097	0.007	0.007	0.000	0.000	0.000	0.000
384	A	391	SER	0	-0.002	-0.006	25.489	-0.022	-0.022	0.000	0.000	0.000	0.000
385	A	392	LEU	0	0.032	0.004	21.288	0.015	0.015	0.000	0.000	0.000	0.000
386	A	393	LYS	1	0.821	0.931	24.159	0.275	0.275	0.000	0.000	0.000	0.000
387	A	394	ASP	-1	-0.780	-0.877	25.333	-0.162	-0.162	0.000	0.000	0.000	0.000
388	A	395	GLY	0	-0.044	-0.027	27.824	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	396	TYR	0	-0.031	-0.017	29.001	0.010	0.010	0.000	0.000	0.000	0.000
390	A	397	VAL	0	-0.019	-0.009	30.866	0.002	0.002	0.000	0.000	0.000	0.000
391	A	398	PRO	0	-0.020	-0.003	31.183	0.000	0.000	0.000	0.000	0.000	0.000
392	A	399	PRO	0	0.035	0.006	32.943	0.005	0.005	0.000	0.000	0.000	0.000
393	A	400	LYS	1	0.929	0.966	35.856	0.063	0.063	0.000	0.000	0.000	0.000
394	A	401	SER	0	0.031	0.032	37.541	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	402	ARG	1	0.901	0.968	38.912	0.054	0.054	0.000	0.000	0.000	0.000

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