FMO DATABASE

FMODB ID: 945R2

Calculation Name: 4YHE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YHE

Chain ID: A

ChEMBL ID:

UniProt ID: A0A076

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	389
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7032059.758096
FMO2-HF: Nuclear repulsion	6877563.308116
FMO2-HF: Total energy	-154496.44998
FMO2-MP2: Total energy	-154944.67393

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

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.
-153.583	-157.358	33.363	-14.326	-15.261	-0.137

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.876 / q_NPA : 0.892

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	11	MET	0	0.014	0.017	2.414	-3.653	-0.704	2.482	-1.486	-3.945	0.000
4	A	12	ASP	-1	-0.784	-0.853	1.719	-140.874	-148.543	29.906	-12.302	-9.934	-0.138
5	A	13	ASN	0	-0.023	0.005	4.612	5.466	5.744	-0.001	-0.037	-0.240	0.000
6	A	14	GLU	-1	-0.796	-0.880	6.724	-19.678	-19.678	0.000	0.000	0.000	0.000
7	A	15	ALA	0	0.079	0.052	10.419	0.395	0.395	0.000	0.000	0.000	0.000
8	A	16	VAL	0	-0.027	-0.012	7.610	0.917	0.917	0.000	0.000	0.000	0.000
9	A	17	GLN	0	-0.062	-0.037	7.462	2.675	2.675	0.000	0.000	0.000	0.000
10	A	18	PHE	0	0.029	0.023	10.222	1.450	1.450	0.000	0.000	0.000	0.000
11	A	19	GLY	0	0.057	0.031	13.179	1.162	1.162	0.000	0.000	0.000	0.000
12	A	20	MET	0	-0.033	-0.003	8.936	-0.525	-0.525	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.075	-0.044	12.665	1.491	1.491	0.000	0.000	0.000	0.000
14	A	22	MET	0	0.000	0.000	15.177	1.408	1.408	0.000	0.000	0.000	0.000
15	A	23	GLY	0	0.001	0.006	16.063	0.914	0.914	0.000	0.000	0.000	0.000
16	A	24	ILE	0	-0.022	-0.001	17.024	0.068	0.068	0.000	0.000	0.000	0.000
17	A	25	GLY	0	0.044	0.007	20.406	0.258	0.258	0.000	0.000	0.000	0.000
18	A	26	TRP	0	-0.063	-0.033	23.504	0.175	0.175	0.000	0.000	0.000	0.000
19	A	27	ASN	0	0.017	-0.001	26.878	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	28	LEU	0	-0.027	-0.005	29.638	0.275	0.275	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.056	0.017	33.012	0.128	0.128	0.000	0.000	0.000	0.000
22	A	30	ASN	0	-0.034	-0.032	34.295	0.013	0.013	0.000	0.000	0.000	0.000
23	A	31	GLN	0	-0.019	-0.019	36.736	0.171	0.171	0.000	0.000	0.000	0.000
24	A	32	MET	0	-0.013	0.010	35.943	0.263	0.263	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.764	-0.875	35.332	-8.891	-8.891	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.025	0.022	37.421	0.125	0.125	0.000	0.000	0.000	0.000
27	A	35	HIS	0	0.002	0.006	40.188	0.244	0.244	0.000	0.000	0.000	0.000
28	A	36	TYR	0	-0.024	-0.013	43.522	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.902	-0.944	46.916	-6.293	-6.293	0.000	0.000	0.000	0.000
30	A	38	GLY	0	0.025	0.011	46.246	0.086	0.086	0.000	0.000	0.000	0.000
31	A	39	CYS	0	-0.084	-0.037	45.273	-0.046	-0.046	0.000	0.000	0.000	0.000
32	A	40	SER	0	0.016	-0.001	40.880	0.056	0.056	0.000	0.000	0.000	0.000
33	A	41	TYR	0	0.002	-0.024	43.163	0.148	0.148	0.000	0.000	0.000	0.000
34	A	42	GLU	-1	-0.737	-0.820	39.747	-8.109	-8.109	0.000	0.000	0.000	0.000
35	A	43	THR	0	-0.015	-0.021	41.563	-0.126	-0.126	0.000	0.000	0.000	0.000
36	A	44	GLY	0	-0.029	-0.001	43.908	0.113	0.113	0.000	0.000	0.000	0.000
37	A	45	TRP	0	-0.028	-0.011	38.755	0.007	0.007	0.000	0.000	0.000	0.000
38	A	46	GLY	0	0.003	0.006	43.687	-0.062	-0.062	0.000	0.000	0.000	0.000
39	A	47	ASN	0	-0.075	-0.051	38.976	0.038	0.038	0.000	0.000	0.000	0.000
40	A	48	LYS	1	0.925	0.955	41.645	7.318	7.318	0.000	0.000	0.000	0.000
41	A	49	ALA	0	0.033	0.018	40.943	-0.185	-0.185	0.000	0.000	0.000	0.000
42	A	50	ALA	0	-0.008	0.011	36.598	0.035	0.035	0.000	0.000	0.000	0.000
43	A	51	THR	0	-0.006	-0.014	37.958	0.069	0.069	0.000	0.000	0.000	0.000
44	A	52	GLN	0	0.011	-0.023	33.376	-0.070	-0.070	0.000	0.000	0.000	0.000
45	A	53	GLN	0	-0.003	-0.017	35.270	-0.297	-0.297	0.000	0.000	0.000	0.000
46	A	54	THR	0	-0.006	-0.010	34.095	-0.073	-0.073	0.000	0.000	0.000	0.000
47	A	55	PHE	0	0.076	0.033	30.747	-0.256	-0.256	0.000	0.000	0.000	0.000
48	A	56	ASN	0	0.011	0.000	30.742	-0.466	-0.466	0.000	0.000	0.000	0.000
49	A	57	GLY	0	-0.003	0.010	31.738	-0.161	-0.161	0.000	0.000	0.000	0.000
50	A	58	LEU	0	-0.026	-0.007	28.343	-0.192	-0.192	0.000	0.000	0.000	0.000
51	A	59	ALA	0	0.072	0.040	26.887	-0.356	-0.356	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.889	0.943	27.180	9.378	9.378	0.000	0.000	0.000	0.000
53	A	61	ALA	0	-0.042	-0.015	28.520	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	62	GLY	0	0.034	0.017	24.477	-0.203	-0.203	0.000	0.000	0.000	0.000
55	A	63	PHE	0	-0.054	-0.012	22.843	-0.464	-0.464	0.000	0.000	0.000	0.000
56	A	64	ARG	1	0.821	0.874	16.640	18.049	18.049	0.000	0.000	0.000	0.000
57	A	65	SER	0	-0.021	-0.021	20.896	0.164	0.164	0.000	0.000	0.000	0.000
58	A	66	VAL	0	-0.051	-0.028	23.211	0.343	0.343	0.000	0.000	0.000	0.000
59	A	67	ARG	1	0.749	0.853	25.857	11.385	11.385	0.000	0.000	0.000	0.000
60	A	68	ILE	0	-0.025	-0.022	27.690	0.335	0.335	0.000	0.000	0.000	0.000
61	A	69	PRO	0	-0.012	0.012	30.950	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	70	VAL	0	-0.028	-0.025	32.272	0.314	0.314	0.000	0.000	0.000	0.000
63	A	71	THR	0	-0.039	-0.025	35.062	-0.189	-0.189	0.000	0.000	0.000	0.000
64	A	72	TRP	0	-0.004	-0.028	34.209	0.349	0.349	0.000	0.000	0.000	0.000
65	A	73	MET	0	-0.023	-0.005	39.356	0.225	0.225	0.000	0.000	0.000	0.000
66	A	74	GLY	0	0.027	0.015	42.239	0.003	0.003	0.000	0.000	0.000	0.000
67	A	75	HIS	1	0.745	0.855	42.195	7.480	7.480	0.000	0.000	0.000	0.000
68	A	76	ILE	0	0.018	0.022	39.841	-0.111	-0.111	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.001	0.006	43.797	0.151	0.151	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.016	-0.027	45.830	-0.151	-0.151	0.000	0.000	0.000	0.000
71	A	79	ALA	0	0.063	0.063	45.722	-0.078	-0.078	0.000	0.000	0.000	0.000
72	A	80	PRO	0	-0.047	-0.039	45.599	0.159	0.159	0.000	0.000	0.000	0.000
73	A	81	THR	0	-0.001	-0.025	43.880	-0.151	-0.151	0.000	0.000	0.000	0.000
74	A	82	TYR	0	-0.011	-0.015	41.764	-0.119	-0.119	0.000	0.000	0.000	0.000
75	A	83	ALA	0	-0.031	0.002	42.144	-0.174	-0.174	0.000	0.000	0.000	0.000
76	A	84	ILE	0	0.011	0.004	37.936	0.084	0.084	0.000	0.000	0.000	0.000
77	A	85	GLU	-1	-0.838	-0.904	42.467	-6.948	-6.948	0.000	0.000	0.000	0.000
78	A	86	ARG	1	0.873	0.901	43.282	6.884	6.884	0.000	0.000	0.000	0.000
79	A	87	GLY	0	0.024	0.026	43.378	-0.110	-0.110	0.000	0.000	0.000	0.000
80	A	88	TRP	0	-0.002	-0.008	38.885	-0.039	-0.039	0.000	0.000	0.000	0.000
81	A	89	LEU	0	0.017	0.006	36.944	-0.200	-0.200	0.000	0.000	0.000	0.000
82	A	90	ASP	-1	-0.801	-0.880	38.841	-7.606	-7.606	0.000	0.000	0.000	0.000
83	A	91	ARG	1	0.778	0.857	39.983	7.849	7.849	0.000	0.000	0.000	0.000
84	A	92	VAL	0	0.023	0.005	34.568	-0.199	-0.199	0.000	0.000	0.000	0.000
85	A	93	ASP	-1	-0.787	-0.882	35.189	-9.021	-9.021	0.000	0.000	0.000	0.000
86	A	94	GLU	-1	-0.906	-0.943	35.494	-7.995	-7.995	0.000	0.000	0.000	0.000
87	A	95	LEU	0	-0.029	-0.014	34.642	-0.226	-0.226	0.000	0.000	0.000	0.000
88	A	96	VAL	0	0.028	0.020	30.353	-0.312	-0.312	0.000	0.000	0.000	0.000
89	A	97	HIS	1	0.800	0.867	31.074	9.204	9.204	0.000	0.000	0.000	0.000
90	A	98	MET	0	-0.057	-0.018	33.035	-0.067	-0.067	0.000	0.000	0.000	0.000
91	A	99	ALA	0	0.024	0.018	29.072	-0.126	-0.126	0.000	0.000	0.000	0.000
92	A	100	HIS	0	0.016	0.012	27.089	0.051	0.051	0.000	0.000	0.000	0.000
93	A	101	LYS	1	0.892	0.955	28.981	8.784	8.784	0.000	0.000	0.000	0.000
94	A	102	ALA	0	-0.067	-0.032	29.949	0.128	0.128	0.000	0.000	0.000	0.000
95	A	103	GLY	0	-0.036	-0.016	26.608	-0.168	-0.168	0.000	0.000	0.000	0.000
96	A	104	LEU	0	-0.077	-0.019	24.537	-0.521	-0.521	0.000	0.000	0.000	0.000
97	A	105	ILE	0	-0.007	0.000	18.952	0.264	0.264	0.000	0.000	0.000	0.000
98	A	106	VAL	0	-0.028	-0.018	23.220	0.231	0.231	0.000	0.000	0.000	0.000
99	A	107	ILE	0	0.000	0.006	22.325	-0.258	-0.258	0.000	0.000	0.000	0.000
100	A	108	ILE	0	0.005	0.011	26.267	0.408	0.408	0.000	0.000	0.000	0.000
101	A	109	ASN	0	0.010	-0.022	28.259	0.011	0.011	0.000	0.000	0.000	0.000
102	A	110	ILE	0	0.032	0.043	30.123	0.367	0.367	0.000	0.000	0.000	0.000
103	A	111	HIS	0	0.015	0.014	31.104	-0.324	-0.324	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.034	-0.029	33.749	0.014	0.014	0.000	0.000	0.000	0.000
105	A	113	ASP	-1	-0.715	-0.856	36.210	-8.198	-8.198	0.000	0.000	0.000	0.000
106	A	114	GLY	0	0.038	0.015	35.433	0.215	0.215	0.000	0.000	0.000	0.000
107	A	115	PHE	0	-0.078	-0.035	35.525	-0.210	-0.210	0.000	0.000	0.000	0.000
108	A	116	GLY	0	0.034	0.020	36.394	0.227	0.227	0.000	0.000	0.000	0.000
109	A	117	ALA	0	-0.027	0.001	38.062	0.152	0.152	0.000	0.000	0.000	0.000
110	A	118	ALA	0	0.019	-0.002	39.651	0.103	0.103	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.913	-0.946	42.826	-6.876	-6.876	0.000	0.000	0.000	0.000
112	A	120	THR	0	0.038	-0.001	42.099	-0.124	-0.124	0.000	0.000	0.000	0.000
113	A	121	PRO	0	-0.002	0.004	43.221	0.203	0.203	0.000	0.000	0.000	0.000
114	A	122	SER	0	0.018	-0.013	44.189	0.215	0.215	0.000	0.000	0.000	0.000
115	A	123	LYS	1	0.814	0.892	45.726	6.759	6.759	0.000	0.000	0.000	0.000
116	A	124	GLY	0	-0.007	-0.001	46.086	0.131	0.131	0.000	0.000	0.000	0.000
117	A	125	SER	0	-0.010	-0.001	45.461	0.064	0.064	0.000	0.000	0.000	0.000
118	A	126	HIS	0	-0.002	0.023	39.938	0.090	0.090	0.000	0.000	0.000	0.000
119	A	127	TRP	0	0.042	0.005	36.191	-0.050	-0.050	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.021	0.014	33.734	0.037	0.037	0.000	0.000	0.000	0.000
121	A	129	ASP	-1	-0.809	-0.906	37.298	-7.583	-7.583	0.000	0.000	0.000	0.000
122	A	130	LEU	0	0.018	0.013	33.340	0.037	0.037	0.000	0.000	0.000	0.000
123	A	131	PRO	0	0.009	-0.005	37.041	0.031	0.031	0.000	0.000	0.000	0.000
124	A	132	ALA	0	0.006	-0.001	39.860	0.105	0.105	0.000	0.000	0.000	0.000
125	A	133	ALA	0	-0.029	-0.006	37.476	0.102	0.102	0.000	0.000	0.000	0.000
126	A	134	VAL	0	-0.041	-0.028	36.094	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.046	-0.014	38.732	0.084	0.084	0.000	0.000	0.000	0.000
128	A	136	SER	0	-0.012	-0.002	41.708	0.173	0.173	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.707	-0.848	37.979	-8.154	-8.154	0.000	0.000	0.000	0.000
130	A	138	GLU	-1	-0.941	-0.959	40.918	-6.584	-6.584	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.845	0.907	41.816	7.240	7.240	0.000	0.000	0.000	0.000
132	A	140	ASN	0	0.054	0.011	35.403	-0.221	-0.221	0.000	0.000	0.000	0.000
133	A	141	GLN	0	-0.095	-0.049	38.201	-0.038	-0.038	0.000	0.000	0.000	0.000
134	A	142	LEU	0	-0.021	0.000	39.831	-0.061	-0.061	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.017	0.015	36.243	-0.062	-0.062	0.000	0.000	0.000	0.000
136	A	144	LYS	1	0.812	0.908	34.079	8.316	8.316	0.000	0.000	0.000	0.000
137	A	145	GLN	0	-0.005	0.004	36.106	-0.069	-0.069	0.000	0.000	0.000	0.000
138	A	146	GLU	-1	-0.860	-0.920	38.521	-7.550	-7.550	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.003	-0.014	32.607	-0.090	-0.090	0.000	0.000	0.000	0.000
140	A	148	THR	0	-0.025	-0.026	34.257	-0.237	-0.237	0.000	0.000	0.000	0.000
141	A	149	MET	0	-0.030	-0.016	35.320	-0.062	-0.062	0.000	0.000	0.000	0.000
142	A	150	ILE	0	0.015	0.026	35.235	0.000	0.000	0.000	0.000	0.000	0.000
143	A	151	TRP	0	0.013	-0.004	29.339	-0.121	-0.121	0.000	0.000	0.000	0.000
144	A	152	LEU	0	-0.025	-0.004	32.954	-0.099	-0.099	0.000	0.000	0.000	0.000
145	A	153	GLN	0	-0.080	-0.047	34.795	0.142	0.142	0.000	0.000	0.000	0.000
146	A	154	ILE	0	0.004	0.010	31.758	0.017	0.017	0.000	0.000	0.000	0.000
147	A	155	GLY	0	0.055	0.012	31.190	-0.138	-0.138	0.000	0.000	0.000	0.000
148	A	156	LYS	1	0.912	0.961	32.045	8.287	8.287	0.000	0.000	0.000	0.000
149	A	157	ARG	1	0.708	0.848	34.880	8.248	8.248	0.000	0.000	0.000	0.000
150	A	158	PHE	0	0.040	0.017	30.666	0.039	0.039	0.000	0.000	0.000	0.000
151	A	159	ALA	0	0.030	0.031	30.398	-0.367	-0.367	0.000	0.000	0.000	0.000
152	A	160	ASN	0	-0.014	-0.012	30.479	-0.235	-0.235	0.000	0.000	0.000	0.000
153	A	161	ASP	-1	-0.818	-0.889	29.023	-10.114	-10.114	0.000	0.000	0.000	0.000
154	A	162	GLY	0	0.001	-0.012	25.128	-0.128	-0.128	0.000	0.000	0.000	0.000
155	A	163	GLU	-1	-0.803	-0.897	17.928	-15.940	-15.940	0.000	0.000	0.000	0.000
156	A	164	TRP	0	-0.001	0.006	21.749	-0.479	-0.479	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.018	0.005	23.133	0.088	0.088	0.000	0.000	0.000	0.000
158	A	166	VAL	0	0.021	0.008	21.101	-0.053	-0.053	0.000	0.000	0.000	0.000
159	A	167	PHE	0	0.008	0.001	23.767	0.590	0.590	0.000	0.000	0.000	0.000
160	A	168	GLU	-1	-0.769	-0.843	24.091	-12.771	-12.771	0.000	0.000	0.000	0.000
161	A	169	THR	0	0.010	-0.017	25.170	0.404	0.404	0.000	0.000	0.000	0.000
162	A	170	LEU	0	-0.002	0.001	27.500	0.520	0.520	0.000	0.000	0.000	0.000
163	A	171	ASN	0	0.086	0.024	28.091	-0.700	-0.700	0.000	0.000	0.000	0.000
164	A	172	GLU	-1	-0.888	-0.936	29.188	-10.424	-10.424	0.000	0.000	0.000	0.000
165	A	173	ILE	0	-0.011	-0.003	30.515	0.362	0.362	0.000	0.000	0.000	0.000
166	A	174	GLN	0	0.000	-0.018	31.268	-0.158	-0.158	0.000	0.000	0.000	0.000
167	A	175	ASP	-1	-0.761	-0.908	33.941	-8.387	-8.387	0.000	0.000	0.000	0.000
168	A	176	GLY	0	0.016	0.016	36.689	0.250	0.250	0.000	0.000	0.000	0.000
169	A	177	ASP	-1	-0.913	-0.942	36.949	-7.922	-7.922	0.000	0.000	0.000	0.000
170	A	178	TRP	0	-0.033	-0.020	32.847	-0.248	-0.248	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.042	0.014	31.046	-0.308	-0.308	0.000	0.000	0.000	0.000
172	A	180	ASN	0	-0.087	-0.052	31.784	-0.328	-0.328	0.000	0.000	0.000	0.000
173	A	181	GLY	0	0.060	0.020	34.429	0.264	0.264	0.000	0.000	0.000	0.000
174	A	182	ASN	0	0.008	-0.006	36.067	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	183	ASN	0	0.028	0.020	30.662	0.215	0.215	0.000	0.000	0.000	0.000
176	A	184	ARG	1	0.764	0.868	27.114	10.384	10.384	0.000	0.000	0.000	0.000
177	A	185	ARG	1	0.848	0.928	33.215	8.099	8.099	0.000	0.000	0.000	0.000
178	A	186	ASP	-1	-0.809	-0.901	34.253	-8.681	-8.681	0.000	0.000	0.000	0.000
179	A	187	GLY	0	-0.026	-0.017	34.576	0.038	0.038	0.000	0.000	0.000	0.000
180	A	188	GLY	0	0.013	0.011	31.140	-0.166	-0.166	0.000	0.000	0.000	0.000
181	A	189	ALA	0	-0.037	-0.012	31.455	-0.194	-0.194	0.000	0.000	0.000	0.000
182	A	190	GLN	0	0.026	0.000	32.730	-0.173	-0.173	0.000	0.000	0.000	0.000
183	A	191	TYR	0	-0.002	-0.004	27.446	-0.230	-0.230	0.000	0.000	0.000	0.000
184	A	192	ARG	1	0.873	0.947	28.587	9.123	9.123	0.000	0.000	0.000	0.000
185	A	193	VAL	0	0.026	0.014	30.324	-0.125	-0.125	0.000	0.000	0.000	0.000
186	A	194	LEU	0	0.022	0.020	27.388	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	195	ASN	0	-0.011	-0.014	24.656	-0.559	-0.559	0.000	0.000	0.000	0.000
188	A	196	GLU	-1	-0.852	-0.917	27.136	-9.141	-9.141	0.000	0.000	0.000	0.000
189	A	197	TRP	0	0.003	-0.023	29.941	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	198	ASN	0	0.046	0.021	24.852	0.019	0.019	0.000	0.000	0.000	0.000
191	A	199	GLN	0	-0.059	-0.037	24.889	-0.459	-0.459	0.000	0.000	0.000	0.000
192	A	200	VAL	0	0.027	0.020	27.051	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	201	CYS	0	-0.059	-0.029	27.980	0.206	0.206	0.000	0.000	0.000	0.000
194	A	202	VAL	0	0.017	0.007	23.239	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	203	ASP	-1	-0.844	-0.914	26.238	-10.352	-10.352	0.000	0.000	0.000	0.000
196	A	204	ALA	0	-0.036	-0.021	28.675	0.156	0.156	0.000	0.000	0.000	0.000
197	A	205	ILE	0	-0.027	-0.010	26.311	0.159	0.159	0.000	0.000	0.000	0.000
198	A	206	ARG	1	0.720	0.821	20.792	13.240	13.240	0.000	0.000	0.000	0.000
199	A	207	ALA	0	0.002	0.001	27.680	0.201	0.201	0.000	0.000	0.000	0.000
200	A	208	ALA	0	-0.079	-0.029	30.907	0.375	0.375	0.000	0.000	0.000	0.000
201	A	209	GLY	0	-0.001	0.007	30.758	0.272	0.272	0.000	0.000	0.000	0.000
202	A	210	GLY	0	-0.014	-0.013	30.137	-0.099	-0.099	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.878	0.910	25.994	10.434	10.434	0.000	0.000	0.000	0.000
204	A	212	ASN	0	-0.016	-0.012	25.171	-0.671	-0.671	0.000	0.000	0.000	0.000
205	A	213	GLU	-1	-0.869	-0.928	24.000	-11.552	-11.552	0.000	0.000	0.000	0.000
206	A	214	THR	0	-0.014	-0.015	20.347	-0.223	-0.223	0.000	0.000	0.000	0.000
207	A	215	ARG	1	0.756	0.899	20.282	10.751	10.751	0.000	0.000	0.000	0.000
208	A	216	TYR	0	0.016	0.013	15.096	-0.472	-0.472	0.000	0.000	0.000	0.000
209	A	217	ILE	0	0.010	0.006	20.163	0.599	0.599	0.000	0.000	0.000	0.000
210	A	218	GLY	0	-0.021	-0.003	20.564	-0.645	-0.645	0.000	0.000	0.000	0.000
211	A	219	VAL	0	0.006	-0.005	20.144	0.758	0.758	0.000	0.000	0.000	0.000
212	A	220	PRO	0	0.017	0.024	21.438	-0.662	-0.662	0.000	0.000	0.000	0.000
213	A	221	GLY	0	0.062	0.021	23.126	0.271	0.271	0.000	0.000	0.000	0.000
214	A	222	TYR	0	0.000	-0.027	24.216	0.260	0.260	0.000	0.000	0.000	0.000
215	A	223	VAL	0	-0.054	-0.013	27.220	-0.238	-0.238	0.000	0.000	0.000	0.000
216	A	224	CYS	0	-0.014	0.009	25.219	-0.116	-0.116	0.000	0.000	0.000	0.000
217	A	225	ASN	0	0.049	0.033	24.654	-0.637	-0.637	0.000	0.000	0.000	0.000
218	A	226	PRO	0	0.042	0.019	20.565	-0.197	-0.197	0.000	0.000	0.000	0.000
219	A	227	ASP	-1	-0.816	-0.865	21.018	-14.269	-14.269	0.000	0.000	0.000	0.000
220	A	228	LEU	0	0.007	0.004	22.620	-0.086	-0.086	0.000	0.000	0.000	0.000
221	A	229	THR	0	-0.013	-0.020	19.713	0.235	0.235	0.000	0.000	0.000	0.000
222	A	230	VAL	0	-0.049	-0.030	17.115	-0.242	-0.242	0.000	0.000	0.000	0.000
223	A	231	GLU	-1	-0.841	-0.895	19.458	-11.706	-11.706	0.000	0.000	0.000	0.000
224	A	232	ASN	0	-0.054	-0.025	22.458	0.492	0.492	0.000	0.000	0.000	0.000
225	A	233	LEU	0	-0.046	-0.005	19.025	0.326	0.326	0.000	0.000	0.000	0.000
226	A	234	VAL	0	-0.054	-0.030	20.313	-0.554	-0.554	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.035	-0.028	15.176	0.004	0.004	0.000	0.000	0.000	0.000
228	A	236	PRO	0	-0.009	-0.006	19.669	0.106	0.106	0.000	0.000	0.000	0.000
229	A	237	GLU	-1	-0.920	-0.943	20.575	-13.266	-13.266	0.000	0.000	0.000	0.000
230	A	238	ASP	-1	-0.764	-0.863	19.709	-13.276	-13.276	0.000	0.000	0.000	0.000
231	A	239	VAL	0	-0.022	-0.007	21.480	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	240	VAL	0	-0.044	-0.013	19.178	-0.038	-0.038	0.000	0.000	0.000	0.000
233	A	241	PRO	0	0.008	0.010	14.197	-0.242	-0.242	0.000	0.000	0.000	0.000
234	A	242	ASN	0	-0.054	-0.055	10.478	0.258	0.258	0.000	0.000	0.000	0.000
235	A	243	ARG	1	0.759	0.857	14.092	16.207	16.207	0.000	0.000	0.000	0.000
236	A	244	LEU	0	0.033	0.023	16.359	0.864	0.864	0.000	0.000	0.000	0.000
237	A	245	MET	0	-0.054	-0.037	15.900	-1.679	-1.679	0.000	0.000	0.000	0.000
238	A	246	VAL	0	0.002	0.014	15.847	0.938	0.938	0.000	0.000	0.000	0.000
239	A	247	ALA	0	0.004	0.007	18.004	-0.566	-0.566	0.000	0.000	0.000	0.000
240	A	248	VAL	0	-0.030	-0.019	19.463	0.307	0.307	0.000	0.000	0.000	0.000
241	A	249	HIS	1	0.812	0.899	22.299	11.444	11.444	0.000	0.000	0.000	0.000
242	A	250	SER	0	-0.076	-0.056	23.735	-0.330	-0.330	0.000	0.000	0.000	0.000
243	A	251	TYR	0	0.005	-0.019	25.761	0.000	0.000	0.000	0.000	0.000	0.000
244	A	252	ASP	-1	-0.843	-0.873	26.121	-11.542	-11.542	0.000	0.000	0.000	0.000
245	A	253	PRO	0	0.032	0.012	27.412	-0.306	-0.306	0.000	0.000	0.000	0.000
246	A	254	TRP	0	0.142	0.060	30.156	0.115	0.115	0.000	0.000	0.000	0.000
247	A	255	ASP	-1	-0.789	-0.861	32.877	-8.389	-8.389	0.000	0.000	0.000	0.000
248	A	256	TYR	0	-0.032	0.007	29.898	0.114	0.114	0.000	0.000	0.000	0.000
249	A	257	ALA	0	-0.006	0.001	30.058	0.167	0.167	0.000	0.000	0.000	0.000
250	A	258	GLY	0	0.037	0.018	32.085	0.021	0.021	0.000	0.000	0.000	0.000
251	A	259	SER	0	-0.028	-0.063	34.567	0.249	0.249	0.000	0.000	0.000	0.000
252	A	260	ALA	0	-0.056	-0.019	36.627	0.257	0.257	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.840	0.916	37.876	8.342	8.342	0.000	0.000	0.000	0.000
254	A	262	TYR	0	-0.024	0.002	35.955	0.136	0.136	0.000	0.000	0.000	0.000
255	A	263	ASN	0	-0.043	-0.045	36.354	-0.276	-0.276	0.000	0.000	0.000	0.000
256	A	264	GLU	-1	-0.721	-0.813	34.028	-8.621	-8.621	0.000	0.000	0.000	0.000
257	A	265	TRP	0	-0.032	-0.025	23.719	-0.131	-0.131	0.000	0.000	0.000	0.000
258	A	266	GLY	0	0.030	0.016	27.912	-0.103	-0.103	0.000	0.000	0.000	0.000
259	A	267	HIS	1	0.799	0.876	25.881	12.137	12.137	0.000	0.000	0.000	0.000
260	A	268	THR	0	0.004	0.002	29.312	0.089	0.089	0.000	0.000	0.000	0.000
261	A	269	GLY	0	0.004	0.006	31.883	0.335	0.335	0.000	0.000	0.000	0.000
262	A	270	LYS	1	0.858	0.917	34.052	8.387	8.387	0.000	0.000	0.000	0.000
263	A	271	ASP	-1	-0.801	-0.879	37.130	-8.105	-8.105	0.000	0.000	0.000	0.000
264	A	272	VAL	0	0.016	0.009	32.846	-0.171	-0.171	0.000	0.000	0.000	0.000
265	A	273	VAL	0	0.031	0.008	32.507	0.211	0.211	0.000	0.000	0.000	0.000
266	A	274	PRO	0	-0.020	-0.015	33.066	-0.287	-0.287	0.000	0.000	0.000	0.000
267	A	275	GLY	0	0.030	0.022	31.771	-0.049	-0.049	0.000	0.000	0.000	0.000
268	A	276	VAL	0	-0.047	-0.015	28.161	-0.408	-0.408	0.000	0.000	0.000	0.000
269	A	277	GLY	0	0.056	0.026	27.405	0.065	0.065	0.000	0.000	0.000	0.000
270	A	278	GLU	-1	-0.740	-0.838	22.248	-12.233	-12.233	0.000	0.000	0.000	0.000
271	A	279	GLU	-1	-0.931	-0.965	21.489	-13.619	-13.619	0.000	0.000	0.000	0.000
272	A	280	ALA	0	-0.004	0.007	21.683	-0.508	-0.508	0.000	0.000	0.000	0.000
273	A	281	TYR	0	0.033	0.000	20.401	-0.595	-0.595	0.000	0.000	0.000	0.000
274	A	282	VAL	0	0.017	0.003	16.506	-0.803	-0.803	0.000	0.000	0.000	0.000
275	A	283	GLY	0	0.000	0.002	17.370	-1.048	-1.048	0.000	0.000	0.000	0.000
276	A	284	MET	0	-0.011	0.002	18.217	-0.845	-0.845	0.000	0.000	0.000	0.000
277	A	285	LEU	0	0.038	0.014	15.851	-0.697	-0.697	0.000	0.000	0.000	0.000
278	A	286	ASN	0	0.010	0.004	13.586	-2.613	-2.613	0.000	0.000	0.000	0.000
279	A	287	ARG	1	0.827	0.897	13.605	13.261	13.261	0.000	0.000	0.000	0.000
280	A	288	LEU	0	0.052	0.036	14.731	-0.588	-0.588	0.000	0.000	0.000	0.000
281	A	289	PHE	0	0.003	-0.006	6.288	-1.045	-1.045	0.000	0.000	0.000	0.000
282	A	290	ASN	0	-0.075	-0.066	9.968	-2.866	-2.866	0.000	0.000	0.000	0.000
283	A	291	MET	0	-0.014	0.022	11.003	-0.690	-0.690	0.000	0.000	0.000	0.000
284	A	292	TYR	0	0.054	0.019	11.510	0.071	0.071	0.000	0.000	0.000	0.000
285	A	293	ILE	0	0.053	0.050	7.468	-1.736	-1.736	0.000	0.000	0.000	0.000
286	A	294	ARG	1	0.828	0.903	5.587	22.031	22.031	0.000	0.000	0.000	0.000
287	A	295	ARG	1	0.893	0.948	5.548	19.680	19.680	0.000	0.000	0.000	0.000
288	A	296	GLY	0	-0.011	0.003	7.000	0.507	0.507	0.000	0.000	0.000	0.000
289	A	297	VAL	0	0.009	0.010	7.698	1.905	1.905	0.000	0.000	0.000	0.000
290	A	298	PRO	0	0.019	0.009	11.224	-1.006	-1.006	0.000	0.000	0.000	0.000
291	A	299	VAL	0	0.002	-0.006	12.684	1.367	1.367	0.000	0.000	0.000	0.000
292	A	300	TYR	0	-0.031	-0.040	15.244	-0.841	-0.841	0.000	0.000	0.000	0.000
293	A	301	PHE	0	0.030	0.001	18.199	0.638	0.638	0.000	0.000	0.000	0.000
294	A	302	GLY	0	0.044	0.021	21.450	0.131	0.131	0.000	0.000	0.000	0.000
295	A	303	GLU	-1	-0.777	-0.865	24.010	-10.302	-10.302	0.000	0.000	0.000	0.000
296	A	304	PHE	0	0.016	-0.002	23.372	-0.350	-0.350	0.000	0.000	0.000	0.000
297	A	305	GLY	0	0.014	0.008	26.054	0.265	0.265	0.000	0.000	0.000	0.000
298	A	306	ALA	0	0.035	0.015	28.026	0.107	0.107	0.000	0.000	0.000	0.000
299	A	307	VAL	0	-0.046	0.007	30.853	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	308	ARG	1	0.805	0.910	34.389	8.197	8.197	0.000	0.000	0.000	0.000
301	A	309	ARG	1	0.762	0.860	33.921	9.449	9.449	0.000	0.000	0.000	0.000
302	A	310	ALA	0	0.002	-0.005	38.400	0.037	0.037	0.000	0.000	0.000	0.000
303	A	311	SER	0	-0.035	-0.029	40.386	0.136	0.136	0.000	0.000	0.000	0.000
304	A	312	LYS	1	1.001	0.967	38.368	7.534	7.534	0.000	0.000	0.000	0.000
305	A	313	ALA	0	0.042	0.039	36.767	-0.219	-0.219	0.000	0.000	0.000	0.000
306	A	314	ASP	-1	-0.748	-0.834	35.422	-8.400	-8.400	0.000	0.000	0.000	0.000
307	A	315	GLU	-1	-0.725	-0.860	34.221	-9.627	-9.627	0.000	0.000	0.000	0.000
308	A	316	GLU	-1	-0.776	-0.864	30.912	-10.787	-10.787	0.000	0.000	0.000	0.000
309	A	317	PHE	0	0.020	0.010	30.763	-0.400	-0.400	0.000	0.000	0.000	0.000
310	A	318	ARG	1	0.794	0.904	29.751	9.530	9.530	0.000	0.000	0.000	0.000
311	A	319	LEU	0	-0.054	-0.026	28.671	-0.426	-0.426	0.000	0.000	0.000	0.000
312	A	320	TYR	0	-0.021	-0.041	24.749	-0.622	-0.622	0.000	0.000	0.000	0.000
313	A	321	TYR	0	-0.031	-0.029	25.047	-0.646	-0.646	0.000	0.000	0.000	0.000
314	A	322	PHE	0	-0.018	-0.013	24.169	-0.536	-0.536	0.000	0.000	0.000	0.000
315	A	323	ARG	1	0.882	0.910	22.589	10.856	10.856	0.000	0.000	0.000	0.000
316	A	324	TYR	0	0.043	0.033	20.020	-1.099	-1.099	0.000	0.000	0.000	0.000
317	A	325	ILE	0	0.008	-0.005	19.310	-1.017	-1.017	0.000	0.000	0.000	0.000
318	A	326	CYS	0	-0.021	0.005	18.650	-0.760	-0.760	0.000	0.000	0.000	0.000
319	A	327	LYS	1	0.831	0.933	12.777	20.785	20.785	0.000	0.000	0.000	0.000
320	A	328	ALA	0	0.011	-0.004	14.645	-1.628	-1.628	0.000	0.000	0.000	0.000
321	A	329	MET	0	-0.035	-0.005	14.260	-1.366	-1.366	0.000	0.000	0.000	0.000
322	A	330	ARG	1	0.857	0.934	10.265	22.458	22.458	0.000	0.000	0.000	0.000
323	A	331	ASP	-1	-0.864	-0.929	10.108	-26.529	-26.529	0.000	0.000	0.000	0.000
324	A	332	ARG	1	0.748	0.865	9.096	19.588	19.588	0.000	0.000	0.000	0.000
325	A	333	ARG	1	0.813	0.861	2.432	61.630	62.297	0.976	-0.501	-1.142	0.001
326	A	334	ILE	0	-0.008	0.020	10.342	0.742	0.742	0.000	0.000	0.000	0.000
327	A	335	SER	0	0.006	0.008	14.020	0.432	0.432	0.000	0.000	0.000	0.000
328	A	336	ALA	0	0.002	-0.014	16.615	0.435	0.435	0.000	0.000	0.000	0.000
329	A	337	LEU	0	-0.030	-0.001	20.351	0.166	0.166	0.000	0.000	0.000	0.000
330	A	338	TYR	0	-0.030	-0.044	23.757	0.267	0.267	0.000	0.000	0.000	0.000
331	A	339	TRP	0	0.012	0.011	26.607	0.117	0.117	0.000	0.000	0.000	0.000
332	A	340	ASP	-1	-0.684	-0.829	29.955	-9.268	-9.268	0.000	0.000	0.000	0.000
333	A	341	ASN	0	0.005	-0.016	32.808	0.041	0.041	0.000	0.000	0.000	0.000
334	A	342	GLY	0	0.036	0.025	36.156	0.262	0.262	0.000	0.000	0.000	0.000
335	A	343	ASN	0	-0.027	-0.021	38.100	0.324	0.324	0.000	0.000	0.000	0.000
336	A	344	SER	0	0.028	0.006	38.793	-0.159	-0.159	0.000	0.000	0.000	0.000
337	A	345	LYS	1	0.817	0.913	40.520	7.779	7.779	0.000	0.000	0.000	0.000
338	A	346	ALA	0	0.020	0.012	39.439	-0.210	-0.210	0.000	0.000	0.000	0.000
339	A	347	GLY	0	0.036	0.023	39.197	0.233	0.233	0.000	0.000	0.000	0.000
340	A	348	ASN	0	0.059	0.020	38.665	-0.152	-0.152	0.000	0.000	0.000	0.000
341	A	349	ASP	-1	-0.836	-0.918	37.684	-8.238	-8.238	0.000	0.000	0.000	0.000
342	A	350	GLY	0	-0.029	0.017	37.994	0.058	0.058	0.000	0.000	0.000	0.000
343	A	351	PHE	0	0.039	0.004	31.360	-0.159	-0.159	0.000	0.000	0.000	0.000
344	A	352	GLY	0	-0.004	0.039	33.677	-0.286	-0.286	0.000	0.000	0.000	0.000
345	A	353	VAL	0	-0.060	-0.039	30.524	0.054	0.054	0.000	0.000	0.000	0.000
346	A	354	ILE	0	-0.025	-0.012	30.748	0.063	0.063	0.000	0.000	0.000	0.000
347	A	355	ASP	-1	-0.800	-0.895	34.758	-7.917	-7.917	0.000	0.000	0.000	0.000
348	A	356	HIS	1	0.819	0.896	35.324	8.877	8.877	0.000	0.000	0.000	0.000
349	A	357	ALA	0	0.031	0.046	37.719	-0.058	-0.058	0.000	0.000	0.000	0.000
350	A	358	THR	0	-0.103	-0.070	39.497	0.100	0.100	0.000	0.000	0.000	0.000
351	A	359	GLY	0	0.039	0.041	35.302	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	360	ARG	1	0.883	0.932	35.099	7.625	7.625	0.000	0.000	0.000	0.000
353	A	361	PHE	0	0.040	0.021	30.866	0.060	0.060	0.000	0.000	0.000	0.000
354	A	362	ILE	0	-0.019	0.005	35.999	0.317	0.317	0.000	0.000	0.000	0.000
355	A	363	GLY	0	0.003	0.001	37.425	-0.085	-0.085	0.000	0.000	0.000	0.000
356	A	364	ASN	0	-0.044	-0.039	34.665	0.157	0.157	0.000	0.000	0.000	0.000
357	A	365	GLY	0	0.022	0.013	33.711	-0.253	-0.253	0.000	0.000	0.000	0.000
358	A	366	GLU	-1	-0.894	-0.947	31.588	-9.866	-9.866	0.000	0.000	0.000	0.000
359	A	367	GLN	0	-0.010	-0.018	30.155	-0.240	-0.240	0.000	0.000	0.000	0.000
360	A	368	ALA	0	0.011	0.007	29.099	-0.353	-0.353	0.000	0.000	0.000	0.000
361	A	369	VAL	0	0.019	0.005	27.165	-0.430	-0.430	0.000	0.000	0.000	0.000
362	A	370	ARG	1	0.736	0.829	24.630	11.532	11.532	0.000	0.000	0.000	0.000
363	A	371	ALA	0	-0.028	-0.008	24.432	-0.559	-0.559	0.000	0.000	0.000	0.000
364	A	372	MET	0	-0.022	-0.015	22.909	-0.581	-0.581	0.000	0.000	0.000	0.000
365	A	373	ILE	0	0.022	0.007	21.153	-0.813	-0.813	0.000	0.000	0.000	0.000
366	A	374	ASP	-1	-0.784	-0.863	19.918	-13.786	-13.786	0.000	0.000	0.000	0.000
367	A	375	SER	0	-0.054	-0.036	19.446	-0.780	-0.780	0.000	0.000	0.000	0.000
368	A	376	TRP	0	-0.013	0.002	13.102	-1.200	-1.200	0.000	0.000	0.000	0.000
369	A	377	GLU	-1	-0.767	-0.858	15.141	-19.311	-19.311	0.000	0.000	0.000	0.000
370	A	378	ASN	0	-0.020	0.000	15.727	-1.026	-1.026	0.000	0.000	0.000	0.000
371	A	379	ASN	0	-0.012	-0.005	13.109	-2.632	-2.632	0.000	0.000	0.000	0.000
372	A	380	ASP	-1	-0.811	-0.887	13.491	-17.779	-17.779	0.000	0.000	0.000	0.000
373	A	381	PRO	0	-0.034	-0.017	12.015	-0.420	-0.420	0.000	0.000	0.000	0.000
374	A	382	ASN	0	-0.075	-0.055	13.671	0.091	0.091	0.000	0.000	0.000	0.000
375	A	383	TYR	0	-0.022	-0.013	16.802	0.768	0.768	0.000	0.000	0.000	0.000
376	A	384	THR	0	0.011	0.008	14.016	-0.983	-0.983	0.000	0.000	0.000	0.000
377	A	385	LEU	0	0.032	0.014	15.187	0.881	0.881	0.000	0.000	0.000	0.000
378	A	386	GLN	0	-0.071	-0.044	17.100	0.355	0.355	0.000	0.000	0.000	0.000
379	A	387	SER	0	-0.018	-0.025	18.867	0.856	0.856	0.000	0.000	0.000	0.000
380	A	388	ILE	0	0.002	0.014	19.041	0.673	0.673	0.000	0.000	0.000	0.000
381	A	389	TYR	0	-0.020	0.003	21.397	0.802	0.802	0.000	0.000	0.000	0.000
382	A	390	ASP	-1	-0.847	-0.934	23.258	-12.250	-12.250	0.000	0.000	0.000	0.000
383	A	391	SER	0	-0.095	-0.049	24.782	0.421	0.421	0.000	0.000	0.000	0.000
384	A	392	ALA	0	-0.022	-0.009	26.731	0.187	0.187	0.000	0.000	0.000	0.000
385	A	393	PRO	0	-0.008	0.007	28.195	0.269	0.269	0.000	0.000	0.000	0.000
386	A	394	GLU	-1	-0.916	-0.954	31.851	-8.410	-8.410	0.000	0.000	0.000	0.000
387	A	395	SER	0	-0.101	-0.070	34.925	0.182	0.182	0.000	0.000	0.000	0.000
388	A	396	SER	0	-0.045	-0.024	36.832	0.223	0.223	0.000	0.000	0.000	0.000
389	A	397	ARG	1	0.719	0.814	39.575	8.228	8.228	0.000	0.000	0.000	0.000

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