FMO DATABASE

FMODB ID: ZVJVN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6890510.610287
FMO2-HF: Nuclear repulsion	6735548.196119
FMO2-HF: Total energy	-154962.414168
FMO2-MP2: Total energy	-155407.99027

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.
-8.862	-5.006	1.495	-2.363	-2.988	0.005

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 : -0.008 / q_NPA : -0.007

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	0.805	0.896	3.234	-0.506	2.285	0.070	-1.463	-1.398	0.003
4	A	11	PHE	0	0.044	0.002	5.829	0.998	0.998	0.000	0.000	0.000	0.000
5	A	12	ARG	1	0.925	0.970	2.414	-4.056	-3.297	1.425	-0.828	-1.357	0.002
6	A	13	HIS	0	-0.044	-0.028	4.142	-0.476	-0.170	0.000	-0.072	-0.233	0.000
7	A	14	VAL	0	0.028	0.029	6.627	-0.103	-0.103	0.000	0.000	0.000	0.000
8	A	15	PHE	0	-0.044	0.001	9.545	0.220	0.220	0.000	0.000	0.000	0.000
9	A	16	GLY	0	0.049	0.018	12.544	-0.111	-0.111	0.000	0.000	0.000	0.000
10	A	17	GLN	0	-0.065	-0.043	16.209	0.089	0.089	0.000	0.000	0.000	0.000
11	A	18	PRO	0	-0.011	0.001	19.115	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	19	ALA	0	0.023	0.022	22.660	0.006	0.006	0.000	0.000	0.000	0.000
13	A	20	LYS	1	0.963	0.962	25.432	-0.067	-0.067	0.000	0.000	0.000	0.000
14	A	21	ALA	0	0.007	-0.001	28.288	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	22	ASP	-1	-0.896	-0.944	31.409	0.042	0.042	0.000	0.000	0.000	0.000
16	A	23	GLN	0	-0.012	0.000	28.735	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	24	CYS	0	-0.096	-0.020	29.115	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	25	TYR	0	0.030	0.000	30.280	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	26	GLU	-1	-0.865	-0.961	33.497	0.058	0.058	0.000	0.000	0.000	0.000
20	A	27	ASP	-1	-0.843	-0.921	36.109	0.037	0.037	0.000	0.000	0.000	0.000
21	A	28	VAL	0	-0.016	0.006	35.229	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.877	0.912	38.273	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	30	VAL	0	0.028	0.017	34.243	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	31	SER	0	-0.006	0.009	37.474	0.006	0.006	0.000	0.000	0.000	0.000
25	A	32	GLN	0	-0.053	-0.045	37.315	0.009	0.009	0.000	0.000	0.000	0.000
26	A	33	THR	0	-0.007	0.010	39.345	0.002	0.002	0.000	0.000	0.000	0.000
27	A	34	THR	0	-0.048	-0.026	36.846	0.004	0.004	0.000	0.000	0.000	0.000
28	A	35	TRP	0	-0.011	-0.021	35.551	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	36	ASP	-1	-0.908	-0.933	31.370	0.030	0.030	0.000	0.000	0.000	0.000
30	A	37	SER	0	0.022	0.008	31.266	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	38	GLY	0	0.059	0.011	29.258	0.010	0.010	0.000	0.000	0.000	0.000
32	A	39	PHE	0	-0.017	-0.023	30.007	0.011	0.011	0.000	0.000	0.000	0.000
33	A	40	CYS	0	-0.024	-0.004	29.561	0.003	0.003	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.042	0.033	30.014	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	42	VAL	0	-0.031	-0.003	27.030	0.007	0.007	0.000	0.000	0.000	0.000
36	A	43	ASN	0	0.016	0.005	29.181	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	44	PRO	0	0.029	-0.019	28.308	0.009	0.009	0.000	0.000	0.000	0.000
38	A	45	LYS	1	0.779	0.888	30.215	0.088	0.088	0.000	0.000	0.000	0.000
39	A	46	PHE	0	-0.019	-0.015	33.141	0.011	0.011	0.000	0.000	0.000	0.000
40	A	47	MET	0	0.003	0.028	31.230	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	48	ALA	0	0.031	0.007	32.914	0.004	0.004	0.000	0.000	0.000	0.000
42	A	49	LEU	0	0.011	-0.011	33.255	0.001	0.001	0.000	0.000	0.000	0.000
43	A	50	ILE	0	0.007	0.016	35.107	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	51	CME	0	-0.058	0.002	37.646	0.008	0.008	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.864	-0.936	40.398	0.023	0.023	0.000	0.000	0.000	0.000
46	A	53	ALA	0	-0.072	-0.037	42.518	0.000	0.000	0.000	0.000	0.000	0.000
47	A	54	SER	0	0.018	-0.001	45.890	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	55	GLY	0	-0.020	-0.012	48.866	0.000	0.000	0.000	0.000	0.000	0.000
49	A	56	GLY	0	0.005	0.002	49.164	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	57	GLY	0	-0.007	0.023	45.336	0.002	0.002	0.000	0.000	0.000	0.000
51	A	58	ALA	0	-0.035	-0.038	43.781	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	59	PHE	0	-0.006	-0.002	38.674	0.003	0.003	0.000	0.000	0.000	0.000
53	A	60	LEU	0	0.046	0.018	37.242	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	61	VAL	0	0.021	0.009	37.378	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.032	-0.013	36.268	0.003	0.003	0.000	0.000	0.000	0.000
56	A	63	PRO	0	0.021	0.004	35.906	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	64	LEU	0	0.023	0.010	29.360	0.008	0.008	0.000	0.000	0.000	0.000
58	A	65	GLY	0	0.003	0.011	32.833	0.007	0.007	0.000	0.000	0.000	0.000
59	A	66	LYS	1	0.860	0.940	34.502	0.023	0.023	0.000	0.000	0.000	0.000
60	A	67	THR	0	0.000	0.008	31.712	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	68	GLY	0	0.021	0.015	34.687	0.000	0.000	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.861	0.928	36.495	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	70	VAL	0	0.013	0.011	37.742	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	71	ASP	-1	-0.885	-0.940	40.490	0.017	0.017	0.000	0.000	0.000	0.000
65	A	72	LYS	1	0.961	0.966	44.089	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	73	ASN	0	-0.044	-0.031	45.759	0.000	0.000	0.000	0.000	0.000	0.000
67	A	74	VAL	0	-0.020	0.009	41.956	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	75	PRO	0	0.004	0.013	45.125	0.001	0.001	0.000	0.000	0.000	0.000
69	A	76	LEU	0	-0.035	-0.023	42.392	0.000	0.000	0.000	0.000	0.000	0.000
70	A	77	VAL	0	0.030	0.024	41.931	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	78	CSO	0	-0.089	-0.058	44.372	0.003	0.003	0.000	0.000	0.000	0.000
72	A	79	GLY	0	0.093	0.060	46.619	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	80	HIS	0	-0.001	0.018	44.108	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	81	THR	0	-0.036	-0.025	48.001	0.003	0.003	0.000	0.000	0.000	0.000
75	A	82	ALA	0	-0.005	-0.006	47.742	0.003	0.003	0.000	0.000	0.000	0.000
76	A	83	PRO	0	0.035	0.029	43.298	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	84	VAL	0	-0.002	0.006	39.271	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	85	LEU	0	-0.064	-0.028	38.611	0.005	0.005	0.000	0.000	0.000	0.000
79	A	86	ASP	-1	-0.837	-0.924	33.864	-0.044	-0.044	0.000	0.000	0.000	0.000
80	A	87	ILE	0	-0.030	-0.010	34.106	0.000	0.000	0.000	0.000	0.000	0.000
81	A	88	ALA	0	0.047	0.030	33.106	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	89	TRP	0	-0.033	-0.024	31.909	0.001	0.001	0.000	0.000	0.000	0.000
83	A	90	CSO	0	-0.031	0.019	33.267	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	91	PRO	0	0.023	0.008	30.977	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	92	HIS	1	0.843	0.897	32.498	0.142	0.142	0.000	0.000	0.000	0.000
86	A	93	ASN	0	0.050	-0.003	35.275	0.004	0.004	0.000	0.000	0.000	0.000
87	A	94	ASP	-1	-0.766	-0.858	32.867	-0.120	-0.120	0.000	0.000	0.000	0.000
88	A	95	ASN	0	-0.023	-0.019	35.500	0.000	0.000	0.000	0.000	0.000	0.000
89	A	96	VAL	0	0.019	0.036	37.951	0.006	0.006	0.000	0.000	0.000	0.000
90	A	97	ILE	0	-0.034	-0.016	35.849	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	98	ALA	0	0.020	0.021	37.637	0.004	0.004	0.000	0.000	0.000	0.000
92	A	99	SER	0	-0.004	-0.030	38.014	0.000	0.000	0.000	0.000	0.000	0.000
93	A	100	GLY	0	0.031	0.030	39.547	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	101	SER	0	0.036	0.028	40.933	0.005	0.005	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-0.851	-0.974	43.525	0.002	0.002	0.000	0.000	0.000	0.000
96	A	103	ASP	-1	-0.780	-0.861	45.483	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	104	CYS	0	-0.101	-0.041	46.455	0.000	0.000	0.000	0.000	0.000	0.000
98	A	105	THR	0	-0.014	-0.022	46.861	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	106	VAL	0	0.020	-0.004	41.610	0.001	0.001	0.000	0.000	0.000	0.000
100	A	107	MET	0	-0.077	-0.008	43.428	0.000	0.000	0.000	0.000	0.000	0.000
101	A	108	VAL	0	0.023	0.010	41.604	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	109	TRP	0	0.025	-0.012	41.675	0.003	0.003	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.910	-0.963	42.016	-0.068	-0.068	0.000	0.000	0.000	0.000
104	A	111	ILE	0	-0.067	-0.039	39.756	0.006	0.006	0.000	0.000	0.000	0.000
105	A	112	PRO	0	0.046	0.027	42.063	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	113	ASP	-1	-0.754	-0.850	40.175	-0.070	-0.070	0.000	0.000	0.000	0.000
107	A	114	GLY	0	-0.069	-0.036	40.690	0.003	0.003	0.000	0.000	0.000	0.000
108	A	115	GLY	0	-0.039	-0.029	41.381	0.005	0.005	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.025	-0.005	41.969	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	117	VAL	0	0.003	0.005	44.849	0.003	0.003	0.000	0.000	0.000	0.000
111	A	118	LEU	0	-0.025	-0.025	48.034	0.004	0.004	0.000	0.000	0.000	0.000
112	A	119	PRO	0	-0.024	-0.025	47.815	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	120	LEU	0	0.008	0.029	44.542	0.000	0.000	0.000	0.000	0.000	0.000
114	A	121	ARG	1	0.911	0.927	47.679	0.014	0.014	0.000	0.000	0.000	0.000
115	A	122	GLU	-1	-0.872	-0.930	50.270	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	123	PRO	0	-0.047	-0.003	46.862	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	124	VAL	0	-0.024	-0.019	46.134	0.000	0.000	0.000	0.000	0.000	0.000
118	A	125	ILE	0	-0.010	-0.005	46.260	0.000	0.000	0.000	0.000	0.000	0.000
119	A	126	THR	0	0.040	0.012	47.055	0.000	0.000	0.000	0.000	0.000	0.000
120	A	127	LEU	0	-0.035	-0.015	43.810	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	128	GLU	-1	-0.923	-0.967	47.440	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	129	GLY	0	0.024	-0.009	49.132	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	130	HIS	0	-0.045	0.012	43.290	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	131	THR	0	-0.018	-0.009	47.767	0.003	0.003	0.000	0.000	0.000	0.000
125	A	132	LYS	1	0.879	0.920	46.460	0.016	0.016	0.000	0.000	0.000	0.000
126	A	133	ARG	1	0.919	0.979	41.826	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	134	VAL	0	0.043	0.020	40.582	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	135	GLY	0	-0.003	-0.017	38.548	0.002	0.002	0.000	0.000	0.000	0.000
129	A	136	ILE	0	-0.006	0.009	34.186	0.001	0.001	0.000	0.000	0.000	0.000
130	A	137	VAL	0	-0.008	-0.002	35.545	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.018	0.008	32.923	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	139	TRP	0	0.019	-0.005	33.784	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	140	HIS	0	0.053	0.050	33.336	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	141	PRO	0	0.019	0.017	30.077	0.002	0.002	0.000	0.000	0.000	0.000
135	A	142	THR	0	-0.091	-0.058	31.755	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	143	ALA	0	0.038	0.026	34.204	0.001	0.001	0.000	0.000	0.000	0.000
137	A	144	GLN	0	-0.033	-0.046	37.936	0.008	0.008	0.000	0.000	0.000	0.000
138	A	145	ASN	0	-0.016	-0.019	39.878	0.002	0.002	0.000	0.000	0.000	0.000
139	A	146	VAL	0	0.049	0.063	38.847	0.007	0.007	0.000	0.000	0.000	0.000
140	A	147	LEU	0	-0.033	-0.009	37.570	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	148	LEU	0	-0.007	0.016	36.009	0.004	0.004	0.000	0.000	0.000	0.000
142	A	149	SER	0	0.005	-0.017	38.111	0.000	0.000	0.000	0.000	0.000	0.000
143	A	150	ALA	0	0.013	-0.003	38.060	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	151	GLY	0	0.028	0.027	39.933	0.003	0.003	0.000	0.000	0.000	0.000
145	A	152	CSO	0	-0.034	-0.030	41.275	0.000	0.000	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.849	-0.924	43.378	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	154	ASN	0	-0.044	-0.026	42.103	0.001	0.001	0.000	0.000	0.000	0.000
148	A	155	VAL	0	0.002	0.024	43.143	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	156	ILE	0	0.001	-0.011	37.693	0.000	0.000	0.000	0.000	0.000	0.000
150	A	157	LEU	0	-0.020	-0.002	41.727	0.000	0.000	0.000	0.000	0.000	0.000
151	A	158	VAL	0	0.007	0.002	40.007	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	159	TRP	0	-0.001	-0.011	42.199	0.004	0.004	0.000	0.000	0.000	0.000
153	A	160	ASP	-1	-0.833	-0.917	42.825	-0.089	-0.089	0.000	0.000	0.000	0.000
154	A	161	VAL	0	-0.019	-0.036	42.138	0.004	0.004	0.000	0.000	0.000	0.000
155	A	162	GLY	0	-0.063	-0.024	44.960	0.003	0.003	0.000	0.000	0.000	0.000
156	A	163	THR	0	-0.040	-0.023	46.975	0.004	0.004	0.000	0.000	0.000	0.000
157	A	164	GLY	0	-0.002	-0.003	48.168	0.004	0.004	0.000	0.000	0.000	0.000
158	A	165	ALA	0	-0.013	0.012	49.204	0.003	0.003	0.000	0.000	0.000	0.000
159	A	166	ALA	0	0.014	0.005	47.057	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	167	VAL	0	-0.037	-0.039	44.522	0.001	0.001	0.000	0.000	0.000	0.000
161	A	168	LEU	0	-0.041	-0.008	41.841	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	169	THR	0	0.015	-0.002	45.110	0.003	0.003	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.035	-0.004	39.796	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	171	GLY	0	0.072	0.031	43.876	0.003	0.003	0.000	0.000	0.000	0.000
165	A	172	PRO	0	0.015	-0.007	44.439	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	173	ASP	-1	-0.945	-0.973	45.629	-0.048	-0.048	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.037	-0.002	40.197	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	175	HIS	0	0.013	0.022	37.638	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	176	PRO	0	0.021	0.019	41.048	0.003	0.003	0.000	0.000	0.000	0.000
170	A	177	ASP	-1	-0.839	-0.922	40.432	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	178	THR	0	-0.042	-0.034	37.732	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	179	ILE	0	0.015	0.020	35.759	0.000	0.000	0.000	0.000	0.000	0.000
173	A	180	TYR	0	-0.028	-0.016	32.403	0.006	0.006	0.000	0.000	0.000	0.000
174	A	181	SER	0	0.002	-0.004	30.081	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	182	VAL	0	0.029	0.000	32.053	0.000	0.000	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.837	-0.900	26.547	-0.169	-0.169	0.000	0.000	0.000	0.000
177	A	184	TRP	0	0.007	-0.002	30.012	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	185	SER	0	0.004	0.006	27.938	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	186	ARG	1	0.984	0.976	23.880	0.358	0.358	0.000	0.000	0.000	0.000
180	A	187	ASP	-1	-0.852	-0.958	27.582	-0.213	-0.213	0.000	0.000	0.000	0.000
181	A	188	GLY	0	-0.016	-0.002	30.939	0.013	0.013	0.000	0.000	0.000	0.000
182	A	189	ALA	0	-0.004	0.019	32.626	0.014	0.014	0.000	0.000	0.000	0.000
183	A	190	LEU	0	-0.039	-0.035	30.719	0.009	0.009	0.000	0.000	0.000	0.000
184	A	191	ILE	0	0.001	0.002	32.240	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	192	CYS	0	-0.038	-0.009	27.726	0.005	0.005	0.000	0.000	0.000	0.000
186	A	193	THR	0	-0.006	-0.037	31.082	0.004	0.004	0.000	0.000	0.000	0.000
187	A	194	SER	0	-0.038	-0.026	30.400	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	195	CYS	0	-0.029	0.014	32.549	0.006	0.006	0.000	0.000	0.000	0.000
189	A	196	ARG	1	0.898	0.933	35.320	0.000	0.000	0.000	0.000	0.000	0.000
190	A	197	ASP	-1	-0.811	-0.915	37.300	-0.034	-0.034	0.000	0.000	0.000	0.000
191	A	198	LYS	1	0.880	0.933	34.474	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.894	0.972	34.101	0.038	0.038	0.000	0.000	0.000	0.000
193	A	200	VAL	0	-0.002	-0.004	28.723	0.002	0.002	0.000	0.000	0.000	0.000
194	A	201	ARG	1	0.842	0.914	32.109	0.053	0.053	0.000	0.000	0.000	0.000
195	A	202	VAL	0	0.020	0.011	29.808	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	203	ILE	0	-0.003	-0.014	32.844	0.004	0.004	0.000	0.000	0.000	0.000
197	A	204	GLU	-1	-0.769	-0.870	35.535	-0.122	-0.122	0.000	0.000	0.000	0.000
198	A	205	PRO	0	-0.039	-0.018	36.529	0.008	0.008	0.000	0.000	0.000	0.000
199	A	206	ARG	1	0.797	0.876	37.531	0.138	0.138	0.000	0.000	0.000	0.000
200	A	207	LYS	1	0.896	0.939	41.974	0.097	0.097	0.000	0.000	0.000	0.000
201	A	208	GLY	0	0.038	0.027	41.213	0.005	0.005	0.000	0.000	0.000	0.000
202	A	209	THR	0	-0.069	-0.032	39.387	0.005	0.005	0.000	0.000	0.000	0.000
203	A	210	VAL	0	0.026	0.022	36.585	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	211	VAL	0	-0.047	-0.029	33.382	0.002	0.002	0.000	0.000	0.000	0.000
205	A	212	ALA	0	-0.008	-0.001	31.472	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	213	GLU	-1	-0.885	-0.953	33.351	-0.064	-0.064	0.000	0.000	0.000	0.000
207	A	214	LYS	1	0.830	0.936	28.726	0.065	0.065	0.000	0.000	0.000	0.000
208	A	215	ASP	-1	-0.859	-0.945	31.851	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	216	ARG	1	0.913	0.947	32.743	0.010	0.010	0.000	0.000	0.000	0.000
210	A	217	PRO	0	-0.017	0.010	27.399	0.004	0.004	0.000	0.000	0.000	0.000
211	A	218	HIS	0	0.049	0.045	23.932	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	219	GLU	-1	-0.899	-0.954	29.050	0.016	0.016	0.000	0.000	0.000	0.000
213	A	220	GLY	0	-0.055	-0.022	30.715	0.003	0.003	0.000	0.000	0.000	0.000
214	A	221	THR	0	-0.105	-0.071	32.346	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	222	ARG	1	0.901	0.975	31.641	-0.075	-0.075	0.000	0.000	0.000	0.000
216	A	223	PRO	0	0.021	0.011	31.440	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	224	VAL	0	0.021	0.017	27.719	0.009	0.009	0.000	0.000	0.000	0.000
218	A	225	HIS	0	-0.002	0.021	26.769	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	226	ALA	0	0.011	-0.008	25.786	0.000	0.000	0.000	0.000	0.000	0.000
220	A	227	VAL	0	-0.011	0.009	22.273	0.004	0.004	0.000	0.000	0.000	0.000
221	A	228	PHE	0	-0.017	-0.013	23.959	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	229	VAL	0	-0.034	-0.022	18.863	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	230	SER	0	-0.048	-0.033	17.546	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	231	GLU	-1	-0.944	-0.980	19.952	-0.361	-0.361	0.000	0.000	0.000	0.000
225	A	232	GLY	0	-0.023	-0.010	22.489	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	233	LYS	1	0.946	0.985	17.883	0.473	0.473	0.000	0.000	0.000	0.000
227	A	234	ILE	0	0.020	0.019	22.738	0.000	0.000	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.021	-0.001	18.056	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	236	THR	0	-0.003	-0.033	21.931	0.003	0.003	0.000	0.000	0.000	0.000
230	A	237	THR	0	-0.037	-0.024	21.836	0.006	0.006	0.000	0.000	0.000	0.000
231	A	238	GLY	0	0.064	0.020	24.150	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	239	PHE	0	-0.052	-0.017	25.822	0.019	0.019	0.000	0.000	0.000	0.000
233	A	240	SER	0	0.089	0.048	27.104	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	241	ARG	1	0.903	0.940	28.808	-0.039	-0.039	0.000	0.000	0.000	0.000
235	A	242	MET	0	-0.039	-0.030	30.959	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	243	SER	0	-0.066	-0.035	30.305	0.005	0.005	0.000	0.000	0.000	0.000
237	A	244	GLU	-1	-0.869	-0.924	23.558	0.221	0.221	0.000	0.000	0.000	0.000
238	A	245	ARG	1	0.694	0.802	23.248	-0.179	-0.179	0.000	0.000	0.000	0.000
239	A	246	GLN	0	-0.010	-0.023	21.849	0.005	0.005	0.000	0.000	0.000	0.000
240	A	247	VAL	0	-0.002	0.002	17.227	-0.017	-0.017	0.000	0.000	0.000	0.000
241	A	248	ALA	0	-0.004	0.004	19.750	0.014	0.014	0.000	0.000	0.000	0.000
242	A	249	LEU	0	-0.018	0.002	16.191	-0.025	-0.025	0.000	0.000	0.000	0.000
243	A	250	TRP	0	0.035	-0.007	19.886	0.010	0.010	0.000	0.000	0.000	0.000
244	A	251	ASP	-1	-0.809	-0.911	22.822	-0.286	-0.286	0.000	0.000	0.000	0.000
245	A	252	THR	0	-0.057	-0.045	23.975	0.024	0.024	0.000	0.000	0.000	0.000
246	A	253	LYS	1	0.916	0.949	26.921	0.253	0.253	0.000	0.000	0.000	0.000
247	A	254	HIS	0	-0.066	-0.019	26.267	0.017	0.017	0.000	0.000	0.000	0.000
248	A	255	LEU	0	0.019	0.020	26.640	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	256	GLU	-1	-0.914	-0.959	28.482	-0.102	-0.102	0.000	0.000	0.000	0.000
250	A	257	GLU	-1	-0.932	-0.977	25.302	-0.021	-0.021	0.000	0.000	0.000	0.000
251	A	258	PRO	0	-0.060	-0.007	21.695	-0.024	-0.024	0.000	0.000	0.000	0.000
252	A	259	LEU	0	-0.043	-0.025	18.542	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	260	SER	0	-0.023	-0.012	15.838	0.021	0.021	0.000	0.000	0.000	0.000
254	A	261	LEU	0	0.032	0.017	18.373	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	262	GLN	0	-0.095	-0.050	13.359	0.117	0.117	0.000	0.000	0.000	0.000
256	A	263	GLU	-1	-0.799	-0.895	18.401	0.106	0.106	0.000	0.000	0.000	0.000
257	A	264	LEU	0	-0.063	-0.029	17.411	0.049	0.049	0.000	0.000	0.000	0.000
258	A	265	ASP	-1	-0.758	-0.851	20.143	0.269	0.269	0.000	0.000	0.000	0.000
259	A	266	THR	0	0.039	0.032	23.187	-0.024	-0.024	0.000	0.000	0.000	0.000
260	A	267	SER	0	-0.008	0.002	25.851	0.005	0.005	0.000	0.000	0.000	0.000
261	A	268	SER	0	-0.046	-0.039	28.297	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	269	GLY	0	0.038	0.027	28.366	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	270	VAL	0	0.038	0.020	27.379	0.009	0.009	0.000	0.000	0.000	0.000
264	A	271	LEU	0	-0.033	-0.009	21.464	0.001	0.001	0.000	0.000	0.000	0.000
265	A	272	LEU	0	0.030	0.010	24.520	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	273	PRO	0	0.010	0.002	21.257	0.011	0.011	0.000	0.000	0.000	0.000
267	A	274	PHE	0	0.006	0.001	20.075	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	275	PHE	0	0.031	0.014	16.880	-0.016	-0.016	0.000	0.000	0.000	0.000
269	A	276	ASP	-1	-0.764	-0.859	16.562	-0.453	-0.453	0.000	0.000	0.000	0.000
270	A	277	PRO	0	0.010	-0.009	17.257	-0.074	-0.074	0.000	0.000	0.000	0.000
271	A	278	ASP	-1	-0.847	-0.897	18.184	-0.490	-0.490	0.000	0.000	0.000	0.000
272	A	279	THR	0	-0.079	-0.067	12.777	-0.081	-0.081	0.000	0.000	0.000	0.000
273	A	280	ASN	0	0.036	0.029	12.917	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	281	ILE	0	-0.015	0.005	11.038	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	282	VAL	0	-0.004	0.002	13.794	0.058	0.058	0.000	0.000	0.000	0.000
276	A	283	TYR	0	0.008	-0.012	14.185	0.061	0.061	0.000	0.000	0.000	0.000
277	A	284	LEU	0	-0.010	-0.003	17.061	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	285	CYS	0	-0.012	0.000	19.401	0.048	0.048	0.000	0.000	0.000	0.000
279	A	286	GLY	0	0.097	0.066	22.104	-0.023	-0.023	0.000	0.000	0.000	0.000
280	A	287	LYS	1	0.829	0.918	25.480	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	288	GLY	0	-0.038	-0.018	28.649	0.003	0.003	0.000	0.000	0.000	0.000
282	A	289	ASP	-1	-0.821	-0.888	23.421	0.170	0.170	0.000	0.000	0.000	0.000
283	A	290	SER	0	-0.031	-0.021	23.872	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	291	SER	0	-0.062	-0.025	18.713	0.004	0.004	0.000	0.000	0.000	0.000
285	A	292	ILE	0	0.035	0.022	16.896	-0.034	-0.034	0.000	0.000	0.000	0.000
286	A	293	ARG	1	0.876	0.944	14.932	-0.241	-0.241	0.000	0.000	0.000	0.000
287	A	294	TYR	0	-0.007	-0.032	9.702	-0.065	-0.065	0.000	0.000	0.000	0.000
288	A	295	PHE	0	0.007	0.003	11.144	0.161	0.161	0.000	0.000	0.000	0.000
289	A	296	GLU	-1	-0.793	-0.852	7.347	-2.652	-2.652	0.000	0.000	0.000	0.000
290	A	297	ILE	0	0.013	0.006	10.772	0.069	0.069	0.000	0.000	0.000	0.000
291	A	298	THR	0	0.007	0.009	8.901	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	299	SER	0	-0.044	-0.032	12.349	0.116	0.116	0.000	0.000	0.000	0.000
293	A	300	GLU	-1	-0.938	-0.964	7.955	-1.654	-1.654	0.000	0.000	0.000	0.000
294	A	301	ALA	0	0.001	0.023	12.163	0.049	0.049	0.000	0.000	0.000	0.000
295	A	302	PRO	0	0.031	0.001	10.862	-0.057	-0.057	0.000	0.000	0.000	0.000
296	A	303	PHE	0	-0.013	-0.016	12.756	0.086	0.086	0.000	0.000	0.000	0.000
297	A	304	LEU	0	0.003	0.003	13.064	-0.109	-0.109	0.000	0.000	0.000	0.000
298	A	305	HIS	0	-0.007	-0.008	7.699	0.207	0.207	0.000	0.000	0.000	0.000
299	A	306	TYR	0	0.007	0.001	9.729	-0.035	-0.035	0.000	0.000	0.000	0.000
300	A	307	LEU	0	-0.065	-0.015	6.100	0.222	0.222	0.000	0.000	0.000	0.000
301	A	308	SER	0	-0.013	-0.022	7.823	0.678	0.678	0.000	0.000	0.000	0.000
302	A	309	MET	0	-0.035	-0.013	10.205	-0.226	-0.226	0.000	0.000	0.000	0.000
303	A	310	PHE	0	0.006	0.022	13.818	0.079	0.079	0.000	0.000	0.000	0.000
304	A	311	SER	0	0.005	-0.005	16.087	-0.038	-0.038	0.000	0.000	0.000	0.000
305	A	312	SER	0	-0.024	-0.033	18.894	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	313	LYS	1	0.965	0.965	22.400	-0.228	-0.228	0.000	0.000	0.000	0.000
307	A	314	GLU	-1	-0.886	-0.926	25.730	0.167	0.167	0.000	0.000	0.000	0.000
308	A	315	SER	0	-0.029	-0.006	26.102	0.004	0.004	0.000	0.000	0.000	0.000
309	A	316	GLN	0	-0.013	-0.020	22.854	-0.030	-0.030	0.000	0.000	0.000	0.000
310	A	317	ARG	1	0.878	0.913	27.843	-0.088	-0.088	0.000	0.000	0.000	0.000
311	A	318	GLY	0	0.029	0.007	29.049	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	319	MET	0	-0.053	-0.015	23.252	0.014	0.014	0.000	0.000	0.000	0.000
313	A	320	GLY	0	0.026	0.033	26.783	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	321	TYR	0	-0.014	-0.019	18.880	0.007	0.007	0.000	0.000	0.000	0.000
315	A	322	MET	0	-0.007	0.008	23.408	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	323	PRO	0	0.005	0.010	23.186	-0.025	-0.025	0.000	0.000	0.000	0.000
317	A	324	LYS	1	0.884	0.932	17.435	0.446	0.446	0.000	0.000	0.000	0.000
318	A	325	ARG	1	0.809	0.881	23.205	0.161	0.161	0.000	0.000	0.000	0.000
319	A	326	GLY	0	-0.020	-0.005	25.631	0.011	0.011	0.000	0.000	0.000	0.000
320	A	327	LEU	0	-0.067	-0.018	19.357	0.019	0.019	0.000	0.000	0.000	0.000
321	A	328	GLU	-1	-0.907	-0.969	21.662	-0.075	-0.075	0.000	0.000	0.000	0.000
322	A	329	VAL	0	0.029	0.007	19.945	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	330	ASN	0	-0.042	-0.035	19.511	-0.055	-0.055	0.000	0.000	0.000	0.000
324	A	331	LYS	1	0.859	0.938	19.413	0.064	0.064	0.000	0.000	0.000	0.000
325	A	332	CSO	0	-0.023	-0.001	14.429	-0.040	-0.040	0.000	0.000	0.000	0.000
326	A	333	GLU	-1	-0.711	-0.809	15.046	-0.109	-0.109	0.000	0.000	0.000	0.000
327	A	334	ILE	0	-0.001	0.001	12.050	-0.048	-0.048	0.000	0.000	0.000	0.000
328	A	335	ALA	0	0.006	-0.001	16.275	-0.020	-0.020	0.000	0.000	0.000	0.000
329	A	336	ARG	1	0.834	0.890	18.315	0.111	0.111	0.000	0.000	0.000	0.000
330	A	337	PHE	0	0.001	0.010	17.686	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	338	TYR	0	0.020	0.009	22.436	0.009	0.009	0.000	0.000	0.000	0.000
332	A	339	LYS	1	0.947	0.967	23.665	-0.161	-0.161	0.000	0.000	0.000	0.000
333	A	340	LEU	0	-0.005	0.001	26.454	0.002	0.002	0.000	0.000	0.000	0.000
334	A	341	HIS	0	-0.020	-0.022	27.805	0.010	0.010	0.000	0.000	0.000	0.000
335	A	342	GLU	-1	-0.872	-0.935	31.122	0.096	0.096	0.000	0.000	0.000	0.000
336	A	343	ARG	1	0.853	0.925	34.689	-0.052	-0.052	0.000	0.000	0.000	0.000
337	A	344	LYS	1	0.904	0.964	29.480	-0.099	-0.099	0.000	0.000	0.000	0.000
338	A	345	CYS	0	-0.018	0.005	30.317	0.000	0.000	0.000	0.000	0.000	0.000
339	A	346	GLU	-1	-0.863	-0.958	25.511	0.124	0.124	0.000	0.000	0.000	0.000
340	A	347	PRO	0	0.026	0.019	25.238	0.001	0.001	0.000	0.000	0.000	0.000
341	A	348	ILE	0	-0.040	-0.019	19.041	0.023	0.023	0.000	0.000	0.000	0.000
342	A	349	ALA	0	0.034	0.031	19.056	-0.026	-0.026	0.000	0.000	0.000	0.000
343	A	350	MET	0	-0.019	0.001	14.115	0.074	0.074	0.000	0.000	0.000	0.000
344	A	351	THR	0	0.002	0.000	13.887	-0.090	-0.090	0.000	0.000	0.000	0.000
345	A	352	VAL	0	0.024	0.014	9.003	0.074	0.074	0.000	0.000	0.000	0.000
346	A	353	PRO	0	-0.032	-0.013	8.754	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	354	ARG	1	0.805	0.853	9.503	1.103	1.103	0.000	0.000	0.000	0.000
348	A	355	LYS	1	0.919	0.944	12.655	0.019	0.019	0.000	0.000	0.000	0.000
349	A	356	SER	0	0.000	0.000	15.820	-0.017	-0.017	0.000	0.000	0.000	0.000
350	A	357	ASP	-1	-0.851	-0.907	18.077	-0.151	-0.151	0.000	0.000	0.000	0.000
351	A	358	LEU	0	-0.073	-0.036	19.777	0.005	0.005	0.000	0.000	0.000	0.000
352	A	359	PHE	0	0.045	0.020	19.552	-0.020	-0.020	0.000	0.000	0.000	0.000
353	A	360	GLN	0	0.000	-0.003	14.798	-0.131	-0.131	0.000	0.000	0.000	0.000
354	A	361	GLU	-1	-0.887	-0.953	17.139	-0.552	-0.552	0.000	0.000	0.000	0.000
355	A	362	ASP	-1	-0.772	-0.843	11.982	-1.394	-1.394	0.000	0.000	0.000	0.000
356	A	363	LEU	0	-0.061	-0.036	11.037	-0.124	-0.124	0.000	0.000	0.000	0.000
357	A	364	TYR	0	-0.060	-0.037	14.742	0.051	0.051	0.000	0.000	0.000	0.000
358	A	365	PRO	0	0.022	0.027	17.231	0.050	0.050	0.000	0.000	0.000	0.000
359	A	366	PRO	0	-0.020	-0.027	20.183	0.041	0.041	0.000	0.000	0.000	0.000
360	A	367	THR	0	-0.023	-0.028	22.347	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	368	ALA	0	-0.015	-0.017	24.213	0.022	0.022	0.000	0.000	0.000	0.000
362	A	369	GLY	0	0.000	0.001	27.045	0.006	0.006	0.000	0.000	0.000	0.000
363	A	370	PRO	0	-0.057	-0.029	29.830	0.005	0.005	0.000	0.000	0.000	0.000
364	A	371	ASP	-1	-0.904	-0.960	32.951	-0.136	-0.136	0.000	0.000	0.000	0.000
365	A	372	PRO	0	-0.062	-0.032	34.636	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	373	ALA	0	-0.008	0.006	34.355	0.000	0.000	0.000	0.000	0.000	0.000
367	A	374	LEU	0	-0.022	-0.001	36.479	0.002	0.002	0.000	0.000	0.000	0.000
368	A	375	THR	0	-0.033	-0.025	39.562	0.005	0.005	0.000	0.000	0.000	0.000
369	A	376	ALA	0	0.071	0.030	42.210	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	377	GLU	-1	-0.883	-0.952	43.234	-0.085	-0.085	0.000	0.000	0.000	0.000
371	A	378	GLU	-1	-0.944	-0.966	42.638	-0.126	-0.126	0.000	0.000	0.000	0.000
372	A	379	TRP	0	0.030	0.007	36.964	0.003	0.003	0.000	0.000	0.000	0.000
373	A	380	LEU	0	0.008	0.002	41.389	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	381	GLY	0	-0.035	-0.006	44.026	0.003	0.003	0.000	0.000	0.000	0.000
375	A	382	GLY	0	-0.041	-0.021	42.199	0.001	0.001	0.000	0.000	0.000	0.000
376	A	383	ARG	1	0.898	0.958	39.225	0.141	0.141	0.000	0.000	0.000	0.000
377	A	384	ASP	-1	-0.784	-0.886	35.052	-0.157	-0.157	0.000	0.000	0.000	0.000
378	A	385	ALA	0	-0.040	-0.041	34.538	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	386	GLY	0	0.031	0.021	30.411	0.001	0.001	0.000	0.000	0.000	0.000
380	A	387	PRO	0	-0.011	-0.008	27.755	0.010	0.010	0.000	0.000	0.000	0.000
381	A	388	LEU	0	0.009	0.010	30.275	-0.017	-0.017	0.000	0.000	0.000	0.000
382	A	389	LEU	0	-0.042	-0.015	25.663	0.000	0.000	0.000	0.000	0.000	0.000
383	A	390	ILE	0	-0.021	-0.007	27.192	0.020	0.020	0.000	0.000	0.000	0.000
384	A	391	SER	0	-0.005	-0.005	25.630	-0.035	-0.035	0.000	0.000	0.000	0.000
385	A	392	LEU	0	0.044	0.006	21.370	0.025	0.025	0.000	0.000	0.000	0.000
386	A	393	LYS	1	0.918	0.984	24.581	0.307	0.307	0.000	0.000	0.000	0.000
387	A	394	ASP	-1	-0.804	-0.900	25.437	-0.174	-0.174	0.000	0.000	0.000	0.000
388	A	395	GLY	0	-0.051	-0.034	27.921	-0.006	-0.006	0.000	0.000	0.000	0.000
389	A	396	TYR	0	-0.031	-0.015	29.194	0.007	0.007	0.000	0.000	0.000	0.000
390	A	397	VAL	0	-0.015	-0.008	31.005	0.003	0.003	0.000	0.000	0.000	0.000
391	A	398	PRO	0	-0.025	-0.003	31.316	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	399	PRO	0	0.041	0.010	33.046	0.011	0.011	0.000	0.000	0.000	0.000
393	A	400	LYS	1	0.931	0.965	35.973	0.102	0.102	0.000	0.000	0.000	0.000
394	A	401	SER	0	0.038	0.035	37.617	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	402	ARG	1	0.956	0.988	39.016	0.115	0.115	0.000	0.000	0.000	0.000

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