FMO DATABASE

FMODB ID: LZ5V9

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	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	389
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7015235.108295
FMO2-HF: Nuclear repulsion	6860738.973331
FMO2-HF: Total energy	-154496.134964
FMO2-MP2: Total energy	-154944.267696

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.
-156.244	-159.859	34.253	-14.828	-15.811	-0.143

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 : 0.861 / q_NPA : 0.881

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	0.013	0.017	2.283	-3.945	-0.707	2.101	-1.490	-3.850	0.001
4	A	12	ASP	-1	-0.806	-0.862	1.719	-142.044	-149.621	30.754	-12.748	-10.429	-0.142
5	A	13	ASN	0	-0.029	0.002	4.256	5.044	5.350	0.000	-0.043	-0.263	0.000
6	A	14	GLU	-1	-0.823	-0.905	6.710	-20.256	-20.256	0.000	0.000	0.000	0.000
7	A	15	ALA	0	0.054	0.033	10.345	0.669	0.669	0.000	0.000	0.000	0.000
8	A	16	VAL	0	-0.024	-0.019	7.838	1.037	1.037	0.000	0.000	0.000	0.000
9	A	17	GLN	0	-0.057	-0.029	7.804	2.840	2.840	0.000	0.000	0.000	0.000
10	A	18	PHE	0	0.032	0.029	10.301	1.331	1.331	0.000	0.000	0.000	0.000
11	A	19	GLY	0	0.080	0.046	13.538	1.154	1.154	0.000	0.000	0.000	0.000
12	A	20	MET	0	-0.049	-0.008	8.915	-0.439	-0.439	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.065	-0.037	12.821	1.291	1.291	0.000	0.000	0.000	0.000
14	A	22	MET	0	0.006	0.002	15.269	1.425	1.425	0.000	0.000	0.000	0.000
15	A	23	GLY	0	0.009	0.024	16.063	0.986	0.986	0.000	0.000	0.000	0.000
16	A	24	ILE	0	-0.016	-0.005	17.059	-0.057	-0.057	0.000	0.000	0.000	0.000
17	A	25	GLY	0	0.061	0.011	20.063	0.321	0.321	0.000	0.000	0.000	0.000
18	A	26	TRP	0	-0.080	-0.047	23.053	0.198	0.198	0.000	0.000	0.000	0.000
19	A	27	ASN	0	-0.007	-0.011	26.527	0.084	0.084	0.000	0.000	0.000	0.000
20	A	28	LEU	0	-0.026	-0.013	29.170	0.280	0.280	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.046	0.016	32.597	0.121	0.121	0.000	0.000	0.000	0.000
22	A	30	ASN	0	-0.024	-0.027	34.040	0.052	0.052	0.000	0.000	0.000	0.000
23	A	31	GLN	0	0.000	-0.018	36.307	0.176	0.176	0.000	0.000	0.000	0.000
24	A	32	MET	0	-0.032	-0.007	36.157	0.292	0.292	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.775	-0.883	35.464	-8.948	-8.948	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.026	0.026	37.574	0.091	0.091	0.000	0.000	0.000	0.000
27	A	35	HIS	0	0.015	0.016	40.348	0.227	0.227	0.000	0.000	0.000	0.000
28	A	36	TYR	0	-0.034	-0.014	43.632	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.907	-0.948	46.850	-6.306	-6.306	0.000	0.000	0.000	0.000
30	A	38	GLY	0	0.020	0.002	46.075	0.080	0.080	0.000	0.000	0.000	0.000
31	A	39	CYS	0	-0.065	-0.034	45.430	-0.043	-0.043	0.000	0.000	0.000	0.000
32	A	40	SER	0	-0.006	-0.008	41.042	0.074	0.074	0.000	0.000	0.000	0.000
33	A	41	TYR	0	0.006	-0.018	43.338	0.155	0.155	0.000	0.000	0.000	0.000
34	A	42	GLU	-1	-0.732	-0.819	39.692	-8.143	-8.143	0.000	0.000	0.000	0.000
35	A	43	THR	0	-0.021	-0.023	41.642	-0.101	-0.101	0.000	0.000	0.000	0.000
36	A	44	GLY	0	-0.034	0.001	44.061	0.122	0.122	0.000	0.000	0.000	0.000
37	A	45	TRP	0	-0.029	-0.016	38.592	0.009	0.009	0.000	0.000	0.000	0.000
38	A	46	GLY	0	0.005	0.007	43.191	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	47	ASN	0	-0.060	-0.021	38.622	0.029	0.029	0.000	0.000	0.000	0.000
40	A	48	LYS	1	0.936	0.956	41.917	7.211	7.211	0.000	0.000	0.000	0.000
41	A	49	ALA	0	0.029	0.014	40.894	-0.187	-0.187	0.000	0.000	0.000	0.000
42	A	50	ALA	0	0.002	0.012	36.490	0.026	0.026	0.000	0.000	0.000	0.000
43	A	51	THR	0	-0.020	-0.026	38.040	0.130	0.130	0.000	0.000	0.000	0.000
44	A	52	GLN	0	0.030	-0.013	33.452	-0.076	-0.076	0.000	0.000	0.000	0.000
45	A	53	GLN	0	-0.012	-0.023	35.337	-0.258	-0.258	0.000	0.000	0.000	0.000
46	A	54	THR	0	0.000	-0.010	33.751	-0.093	-0.093	0.000	0.000	0.000	0.000
47	A	55	PHE	0	0.072	0.027	30.600	-0.258	-0.258	0.000	0.000	0.000	0.000
48	A	56	ASN	0	-0.007	-0.006	30.606	-0.448	-0.448	0.000	0.000	0.000	0.000
49	A	57	GLY	0	-0.017	0.001	31.249	-0.202	-0.202	0.000	0.000	0.000	0.000
50	A	58	LEU	0	-0.020	-0.005	27.954	-0.208	-0.208	0.000	0.000	0.000	0.000
51	A	59	ALA	0	0.061	0.034	26.426	-0.356	-0.356	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.902	0.952	26.572	9.453	9.453	0.000	0.000	0.000	0.000
53	A	61	ALA	0	-0.042	-0.014	27.824	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	62	GLY	0	0.043	0.016	23.773	-0.192	-0.192	0.000	0.000	0.000	0.000
55	A	63	PHE	0	-0.038	0.001	22.205	-0.470	-0.470	0.000	0.000	0.000	0.000
56	A	64	ARG	1	0.813	0.872	16.456	18.043	18.043	0.000	0.000	0.000	0.000
57	A	65	SER	0	-0.014	-0.024	20.854	0.113	0.113	0.000	0.000	0.000	0.000
58	A	66	VAL	0	-0.047	-0.024	23.086	0.345	0.345	0.000	0.000	0.000	0.000
59	A	67	ARG	1	0.739	0.845	25.707	11.466	11.466	0.000	0.000	0.000	0.000
60	A	68	ILE	0	-0.037	-0.031	27.494	0.358	0.358	0.000	0.000	0.000	0.000
61	A	69	PRO	0	-0.004	0.019	30.771	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	70	VAL	0	-0.023	-0.022	32.340	0.310	0.310	0.000	0.000	0.000	0.000
63	A	71	THR	0	-0.036	-0.022	35.252	-0.204	-0.204	0.000	0.000	0.000	0.000
64	A	72	TRP	0	-0.024	-0.040	34.423	0.317	0.317	0.000	0.000	0.000	0.000
65	A	73	MET	0	-0.031	-0.005	39.561	0.217	0.217	0.000	0.000	0.000	0.000
66	A	74	GLY	0	0.048	0.028	42.306	0.008	0.008	0.000	0.000	0.000	0.000
67	A	75	HIS	1	0.740	0.849	42.560	7.459	7.459	0.000	0.000	0.000	0.000
68	A	76	ILE	0	0.000	0.017	40.252	-0.075	-0.075	0.000	0.000	0.000	0.000
69	A	77	GLY	0	-0.020	-0.007	44.112	0.152	0.152	0.000	0.000	0.000	0.000
70	A	78	ASN	0	0.006	-0.011	46.056	-0.147	-0.147	0.000	0.000	0.000	0.000
71	A	79	ALA	0	0.050	0.057	46.011	-0.080	-0.080	0.000	0.000	0.000	0.000
72	A	80	PRO	0	-0.038	-0.040	45.832	0.152	0.152	0.000	0.000	0.000	0.000
73	A	81	THR	0	0.000	-0.028	44.088	-0.143	-0.143	0.000	0.000	0.000	0.000
74	A	82	TYR	0	0.011	0.020	41.963	-0.127	-0.127	0.000	0.000	0.000	0.000
75	A	83	ALA	0	-0.032	-0.005	42.446	-0.173	-0.173	0.000	0.000	0.000	0.000
76	A	84	ILE	0	0.025	0.013	38.370	0.070	0.070	0.000	0.000	0.000	0.000
77	A	85	GLU	-1	-0.873	-0.919	42.784	-6.947	-6.947	0.000	0.000	0.000	0.000
78	A	86	ARG	1	0.931	0.948	43.526	6.806	6.806	0.000	0.000	0.000	0.000
79	A	87	GLY	0	0.047	0.030	43.460	-0.124	-0.124	0.000	0.000	0.000	0.000
80	A	88	TRP	0	0.004	0.005	39.175	-0.040	-0.040	0.000	0.000	0.000	0.000
81	A	89	LEU	0	0.026	0.005	36.986	-0.200	-0.200	0.000	0.000	0.000	0.000
82	A	90	ASP	-1	-0.819	-0.903	38.804	-7.674	-7.674	0.000	0.000	0.000	0.000
83	A	91	ARG	1	0.820	0.901	39.558	7.913	7.913	0.000	0.000	0.000	0.000
84	A	92	VAL	0	0.018	0.008	34.518	-0.207	-0.207	0.000	0.000	0.000	0.000
85	A	93	ASP	-1	-0.791	-0.901	35.101	-9.029	-9.029	0.000	0.000	0.000	0.000
86	A	94	GLU	-1	-0.945	-0.976	35.457	-8.113	-8.113	0.000	0.000	0.000	0.000
87	A	95	LEU	0	-0.051	-0.030	34.473	-0.174	-0.174	0.000	0.000	0.000	0.000
88	A	96	VAL	0	0.017	0.018	30.183	-0.298	-0.298	0.000	0.000	0.000	0.000
89	A	97	HIS	1	0.800	0.875	31.054	9.203	9.203	0.000	0.000	0.000	0.000
90	A	98	MET	0	-0.047	-0.009	32.993	-0.080	-0.080	0.000	0.000	0.000	0.000
91	A	99	ALA	0	0.028	0.016	28.915	-0.133	-0.133	0.000	0.000	0.000	0.000
92	A	100	HIS	0	0.005	0.014	27.021	0.035	0.035	0.000	0.000	0.000	0.000
93	A	101	LYS	1	0.898	0.954	28.952	8.831	8.831	0.000	0.000	0.000	0.000
94	A	102	ALA	0	-0.075	-0.043	29.732	0.057	0.057	0.000	0.000	0.000	0.000
95	A	103	GLY	0	-0.034	-0.011	26.244	-0.193	-0.193	0.000	0.000	0.000	0.000
96	A	104	LEU	0	-0.081	-0.019	24.252	-0.522	-0.522	0.000	0.000	0.000	0.000
97	A	105	ILE	0	0.000	0.002	18.935	0.313	0.313	0.000	0.000	0.000	0.000
98	A	106	VAL	0	-0.019	-0.019	23.186	0.237	0.237	0.000	0.000	0.000	0.000
99	A	107	ILE	0	0.012	0.016	22.129	-0.193	-0.193	0.000	0.000	0.000	0.000
100	A	108	ILE	0	0.000	0.010	26.110	0.400	0.400	0.000	0.000	0.000	0.000
101	A	109	ASN	0	0.009	-0.026	28.356	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	110	ILE	0	0.027	0.046	30.287	0.372	0.372	0.000	0.000	0.000	0.000
103	A	111	HIS	0	0.020	0.003	31.124	-0.366	-0.366	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.005	-0.013	33.785	0.045	0.045	0.000	0.000	0.000	0.000
105	A	113	ASP	-1	-0.725	-0.858	36.433	-8.188	-8.188	0.000	0.000	0.000	0.000
106	A	114	GLY	0	0.034	0.010	35.144	0.185	0.185	0.000	0.000	0.000	0.000
107	A	115	PHE	0	-0.074	-0.022	35.623	-0.154	-0.154	0.000	0.000	0.000	0.000
108	A	116	GLY	0	0.045	0.017	36.587	0.199	0.199	0.000	0.000	0.000	0.000
109	A	117	ALA	0	-0.034	0.001	38.041	0.107	0.107	0.000	0.000	0.000	0.000
110	A	118	ALA	0	0.019	-0.002	39.971	0.105	0.105	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.971	-0.985	42.771	-6.986	-6.986	0.000	0.000	0.000	0.000
112	A	120	THR	0	0.028	-0.014	42.385	-0.108	-0.108	0.000	0.000	0.000	0.000
113	A	121	PRO	0	-0.005	0.002	43.532	0.205	0.205	0.000	0.000	0.000	0.000
114	A	122	SER	0	0.010	-0.018	44.333	0.214	0.214	0.000	0.000	0.000	0.000
115	A	123	LYS	1	0.884	0.939	45.882	6.735	6.735	0.000	0.000	0.000	0.000
116	A	124	GLY	0	-0.006	-0.005	46.516	0.117	0.117	0.000	0.000	0.000	0.000
117	A	125	SER	0	-0.005	0.002	45.457	0.072	0.072	0.000	0.000	0.000	0.000
118	A	126	HIS	0	0.004	0.030	40.019	0.089	0.089	0.000	0.000	0.000	0.000
119	A	127	TRP	0	0.031	0.003	36.493	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.020	0.003	33.797	0.004	0.004	0.000	0.000	0.000	0.000
121	A	129	ASP	-1	-0.800	-0.905	37.730	-7.580	-7.580	0.000	0.000	0.000	0.000
122	A	130	LEU	0	0.018	0.003	33.419	0.050	0.050	0.000	0.000	0.000	0.000
123	A	131	PRO	0	0.017	0.003	37.052	0.040	0.040	0.000	0.000	0.000	0.000
124	A	132	ALA	0	-0.008	0.002	39.739	0.128	0.128	0.000	0.000	0.000	0.000
125	A	133	ALA	0	-0.033	-0.013	37.567	0.128	0.128	0.000	0.000	0.000	0.000
126	A	134	VAL	0	-0.038	-0.021	36.291	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.042	-0.011	38.964	0.089	0.089	0.000	0.000	0.000	0.000
128	A	136	SER	0	-0.013	-0.002	42.096	0.156	0.156	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.734	-0.863	38.593	-8.061	-8.061	0.000	0.000	0.000	0.000
130	A	138	GLU	-1	-0.939	-0.966	41.373	-6.573	-6.573	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.828	0.907	41.839	7.298	7.298	0.000	0.000	0.000	0.000
132	A	140	ASN	0	0.018	-0.014	35.753	-0.242	-0.242	0.000	0.000	0.000	0.000
133	A	141	GLN	0	-0.091	-0.053	38.385	-0.044	-0.044	0.000	0.000	0.000	0.000
134	A	142	LEU	0	-0.005	0.005	40.053	-0.063	-0.063	0.000	0.000	0.000	0.000
135	A	143	ILE	0	-0.008	0.009	36.591	-0.047	-0.047	0.000	0.000	0.000	0.000
136	A	144	LYS	1	0.859	0.923	34.026	8.407	8.407	0.000	0.000	0.000	0.000
137	A	145	GLN	0	-0.002	0.010	36.447	-0.079	-0.079	0.000	0.000	0.000	0.000
138	A	146	GLU	-1	-0.869	-0.934	38.898	-7.556	-7.556	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.004	-0.011	32.957	-0.100	-0.100	0.000	0.000	0.000	0.000
140	A	148	THR	0	-0.018	-0.023	34.386	-0.239	-0.239	0.000	0.000	0.000	0.000
141	A	149	MET	0	-0.030	-0.019	35.446	-0.051	-0.051	0.000	0.000	0.000	0.000
142	A	150	ILE	0	0.005	0.022	35.271	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	151	TRP	0	0.020	-0.003	29.645	-0.111	-0.111	0.000	0.000	0.000	0.000
144	A	152	LEU	0	-0.034	-0.005	33.134	-0.100	-0.100	0.000	0.000	0.000	0.000
145	A	153	GLN	0	-0.082	-0.045	34.980	0.114	0.114	0.000	0.000	0.000	0.000
146	A	154	ILE	0	-0.001	0.009	32.034	0.005	0.005	0.000	0.000	0.000	0.000
147	A	155	GLY	0	0.060	0.017	31.558	-0.135	-0.135	0.000	0.000	0.000	0.000
148	A	156	LYS	1	0.921	0.956	32.362	8.218	8.218	0.000	0.000	0.000	0.000
149	A	157	ARG	1	0.701	0.842	35.227	8.225	8.225	0.000	0.000	0.000	0.000
150	A	158	PHE	0	0.025	0.009	30.934	0.031	0.031	0.000	0.000	0.000	0.000
151	A	159	ALA	0	0.040	0.044	30.740	-0.369	-0.369	0.000	0.000	0.000	0.000
152	A	160	ASN	0	-0.020	-0.018	30.473	-0.301	-0.301	0.000	0.000	0.000	0.000
153	A	161	ASP	-1	-0.800	-0.877	29.306	-10.101	-10.101	0.000	0.000	0.000	0.000
154	A	162	GLY	0	-0.001	-0.011	25.559	-0.128	-0.128	0.000	0.000	0.000	0.000
155	A	163	GLU	-1	-0.821	-0.914	18.213	-16.146	-16.146	0.000	0.000	0.000	0.000
156	A	164	TRP	0	0.000	0.007	21.630	-0.561	-0.561	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.022	0.002	23.264	0.049	0.049	0.000	0.000	0.000	0.000
158	A	166	VAL	0	0.000	-0.004	21.209	-0.169	-0.169	0.000	0.000	0.000	0.000
159	A	167	PHE	0	0.008	-0.002	24.025	0.522	0.522	0.000	0.000	0.000	0.000
160	A	168	GLU	-1	-0.749	-0.829	24.514	-12.738	-12.738	0.000	0.000	0.000	0.000
161	A	169	THR	0	0.016	-0.016	25.399	0.386	0.386	0.000	0.000	0.000	0.000
162	A	170	LEU	0	-0.003	-0.007	27.537	0.543	0.543	0.000	0.000	0.000	0.000
163	A	171	ASN	0	0.104	0.042	27.888	-0.729	-0.729	0.000	0.000	0.000	0.000
164	A	172	GLU	-1	-0.913	-0.932	28.483	-10.708	-10.708	0.000	0.000	0.000	0.000
165	A	173	ILE	0	0.004	0.010	30.036	0.365	0.365	0.000	0.000	0.000	0.000
166	A	174	GLN	0	0.019	-0.015	31.287	-0.160	-0.160	0.000	0.000	0.000	0.000
167	A	175	ASP	-1	-0.802	-0.916	33.944	-8.376	-8.376	0.000	0.000	0.000	0.000
168	A	176	GLY	0	0.030	0.027	36.762	0.250	0.250	0.000	0.000	0.000	0.000
169	A	177	ASP	-1	-0.917	-0.952	37.371	-7.880	-7.880	0.000	0.000	0.000	0.000
170	A	178	TRP	0	-0.040	-0.021	33.066	-0.233	-0.233	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.040	0.017	31.350	-0.314	-0.314	0.000	0.000	0.000	0.000
172	A	180	ASN	0	-0.094	-0.049	32.278	-0.303	-0.303	0.000	0.000	0.000	0.000
173	A	181	GLY	0	0.091	0.050	34.884	0.260	0.260	0.000	0.000	0.000	0.000
174	A	182	ASN	0	0.007	-0.032	36.263	-0.096	-0.096	0.000	0.000	0.000	0.000
175	A	183	ASN	0	0.018	0.022	31.102	0.224	0.224	0.000	0.000	0.000	0.000
176	A	184	ARG	1	0.877	0.942	28.408	10.140	10.140	0.000	0.000	0.000	0.000
177	A	185	ARG	1	0.860	0.936	33.639	8.075	8.075	0.000	0.000	0.000	0.000
178	A	186	ASP	-1	-0.809	-0.895	34.586	-8.619	-8.619	0.000	0.000	0.000	0.000
179	A	187	GLY	0	-0.016	-0.013	34.685	0.030	0.030	0.000	0.000	0.000	0.000
180	A	188	GLY	0	0.004	0.006	31.449	-0.112	-0.112	0.000	0.000	0.000	0.000
181	A	189	ALA	0	-0.021	0.003	31.899	-0.159	-0.159	0.000	0.000	0.000	0.000
182	A	190	GLN	0	0.031	-0.005	33.171	-0.240	-0.240	0.000	0.000	0.000	0.000
183	A	191	TYR	0	-0.006	-0.004	27.889	-0.214	-0.214	0.000	0.000	0.000	0.000
184	A	192	ARG	1	0.942	0.983	28.857	9.174	9.174	0.000	0.000	0.000	0.000
185	A	193	VAL	0	0.040	0.024	30.473	-0.117	-0.117	0.000	0.000	0.000	0.000
186	A	194	LEU	0	0.007	0.016	27.589	-0.038	-0.038	0.000	0.000	0.000	0.000
187	A	195	ASN	0	-0.018	-0.023	25.102	-0.487	-0.487	0.000	0.000	0.000	0.000
188	A	196	GLU	-1	-0.845	-0.920	27.519	-9.103	-9.103	0.000	0.000	0.000	0.000
189	A	197	TRP	0	0.001	-0.014	30.211	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	198	ASN	0	0.053	0.029	25.202	0.069	0.069	0.000	0.000	0.000	0.000
191	A	199	GLN	0	-0.046	-0.030	25.287	-0.433	-0.433	0.000	0.000	0.000	0.000
192	A	200	VAL	0	0.027	0.019	27.412	0.023	0.023	0.000	0.000	0.000	0.000
193	A	201	CYS	0	-0.073	-0.033	28.255	0.171	0.171	0.000	0.000	0.000	0.000
194	A	202	VAL	0	0.027	0.006	23.519	0.005	0.005	0.000	0.000	0.000	0.000
195	A	203	ASP	-1	-0.847	-0.908	26.538	-10.298	-10.298	0.000	0.000	0.000	0.000
196	A	204	ALA	0	-0.036	-0.023	28.859	0.138	0.138	0.000	0.000	0.000	0.000
197	A	205	ILE	0	-0.034	-0.020	26.505	0.140	0.140	0.000	0.000	0.000	0.000
198	A	206	ARG	1	0.731	0.827	21.003	13.129	13.129	0.000	0.000	0.000	0.000
199	A	207	ALA	0	-0.008	0.004	27.747	0.144	0.144	0.000	0.000	0.000	0.000
200	A	208	ALA	0	-0.085	-0.033	30.893	0.345	0.345	0.000	0.000	0.000	0.000
201	A	209	GLY	0	-0.003	0.008	30.739	0.213	0.213	0.000	0.000	0.000	0.000
202	A	210	GLY	0	-0.007	-0.011	30.061	-0.145	-0.145	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.874	0.910	26.203	10.417	10.417	0.000	0.000	0.000	0.000
204	A	212	ASN	0	-0.025	-0.017	25.456	-0.651	-0.651	0.000	0.000	0.000	0.000
205	A	213	GLU	-1	-0.902	-0.940	23.888	-11.539	-11.539	0.000	0.000	0.000	0.000
206	A	214	THR	0	-0.009	-0.006	20.289	-0.185	-0.185	0.000	0.000	0.000	0.000
207	A	215	ARG	1	0.767	0.909	20.554	10.858	10.858	0.000	0.000	0.000	0.000
208	A	216	TYR	0	0.026	0.013	15.090	-0.451	-0.451	0.000	0.000	0.000	0.000
209	A	217	ILE	0	0.010	0.002	20.301	0.636	0.636	0.000	0.000	0.000	0.000
210	A	218	GLY	0	-0.042	-0.009	20.509	-0.688	-0.688	0.000	0.000	0.000	0.000
211	A	219	VAL	0	0.015	-0.004	20.469	0.756	0.756	0.000	0.000	0.000	0.000
212	A	220	PRO	0	0.025	0.026	21.519	-0.698	-0.698	0.000	0.000	0.000	0.000
213	A	221	GLY	0	0.052	0.014	23.575	0.236	0.236	0.000	0.000	0.000	0.000
214	A	222	TYR	0	-0.022	-0.034	24.593	0.214	0.214	0.000	0.000	0.000	0.000
215	A	223	VAL	0	-0.061	-0.027	27.543	-0.216	-0.216	0.000	0.000	0.000	0.000
216	A	224	CYS	0	-0.009	0.009	25.252	-0.169	-0.169	0.000	0.000	0.000	0.000
217	A	225	ASN	0	0.048	0.037	24.958	-0.608	-0.608	0.000	0.000	0.000	0.000
218	A	226	PRO	0	0.053	0.022	20.512	-0.180	-0.180	0.000	0.000	0.000	0.000
219	A	227	ASP	-1	-0.806	-0.866	21.221	-14.249	-14.249	0.000	0.000	0.000	0.000
220	A	228	LEU	0	0.003	0.010	22.852	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	229	THR	0	-0.026	-0.033	20.023	0.209	0.209	0.000	0.000	0.000	0.000
222	A	230	VAL	0	-0.045	-0.027	17.232	-0.214	-0.214	0.000	0.000	0.000	0.000
223	A	231	GLU	-1	-0.958	-0.984	19.548	-12.247	-12.247	0.000	0.000	0.000	0.000
224	A	232	ASN	0	-0.066	-0.042	22.403	0.630	0.630	0.000	0.000	0.000	0.000
225	A	233	LEU	0	-0.057	-0.007	19.271	0.305	0.305	0.000	0.000	0.000	0.000
226	A	234	VAL	0	-0.052	-0.031	20.939	-0.465	-0.465	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.041	-0.031	15.653	0.036	0.036	0.000	0.000	0.000	0.000
228	A	236	PRO	0	-0.012	-0.003	20.175	0.095	0.095	0.000	0.000	0.000	0.000
229	A	237	GLU	-1	-0.925	-0.952	20.912	-13.243	-13.243	0.000	0.000	0.000	0.000
230	A	238	ASP	-1	-0.760	-0.846	19.900	-13.177	-13.177	0.000	0.000	0.000	0.000
231	A	239	VAL	0	-0.021	-0.016	21.862	0.015	0.015	0.000	0.000	0.000	0.000
232	A	240	VAL	0	-0.036	-0.012	19.210	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	241	PRO	0	0.000	0.010	14.551	-0.158	-0.158	0.000	0.000	0.000	0.000
234	A	242	ASN	0	-0.078	-0.060	10.729	0.116	0.116	0.000	0.000	0.000	0.000
235	A	243	ARG	1	0.862	0.900	14.171	16.451	16.451	0.000	0.000	0.000	0.000
236	A	244	LEU	0	0.026	0.033	16.419	0.650	0.650	0.000	0.000	0.000	0.000
237	A	245	MET	0	-0.065	-0.038	15.818	-1.734	-1.734	0.000	0.000	0.000	0.000
238	A	246	VAL	0	-0.013	0.009	16.276	0.996	0.996	0.000	0.000	0.000	0.000
239	A	247	ALA	0	0.016	0.014	18.173	-0.617	-0.617	0.000	0.000	0.000	0.000
240	A	248	VAL	0	-0.023	-0.021	19.340	0.400	0.400	0.000	0.000	0.000	0.000
241	A	249	HIS	1	0.794	0.876	22.187	11.537	11.537	0.000	0.000	0.000	0.000
242	A	250	SER	0	-0.058	-0.057	23.355	-0.114	-0.114	0.000	0.000	0.000	0.000
243	A	251	TYR	0	0.017	-0.013	25.297	-0.065	-0.065	0.000	0.000	0.000	0.000
244	A	252	ASP	-1	-0.881	-0.864	25.213	-11.658	-11.658	0.000	0.000	0.000	0.000
245	A	253	PRO	0	0.025	-0.006	26.432	-0.326	-0.326	0.000	0.000	0.000	0.000
246	A	254	TRP	0	0.150	0.061	29.157	0.089	0.089	0.000	0.000	0.000	0.000
247	A	255	ASP	-1	-0.814	-0.892	32.022	-8.501	-8.501	0.000	0.000	0.000	0.000
248	A	256	TYR	0	-0.040	0.003	29.174	0.104	0.104	0.000	0.000	0.000	0.000
249	A	257	ALA	0	-0.006	-0.003	29.148	0.209	0.209	0.000	0.000	0.000	0.000
250	A	258	GLY	0	0.048	0.023	31.276	0.038	0.038	0.000	0.000	0.000	0.000
251	A	259	SER	0	-0.071	-0.075	33.790	0.246	0.246	0.000	0.000	0.000	0.000
252	A	260	ALA	0	-0.055	-0.018	35.652	0.245	0.245	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.907	0.965	36.915	8.190	8.190	0.000	0.000	0.000	0.000
254	A	262	TYR	0	-0.036	-0.003	35.100	0.145	0.145	0.000	0.000	0.000	0.000
255	A	263	ASN	0	-0.031	-0.033	35.466	-0.322	-0.322	0.000	0.000	0.000	0.000
256	A	264	GLU	-1	-0.730	-0.825	33.253	-8.700	-8.700	0.000	0.000	0.000	0.000
257	A	265	TRP	0	0.000	-0.009	22.838	-0.130	-0.130	0.000	0.000	0.000	0.000
258	A	266	GLY	0	0.022	0.012	27.228	-0.108	-0.108	0.000	0.000	0.000	0.000
259	A	267	HIS	1	0.810	0.891	25.425	12.147	12.147	0.000	0.000	0.000	0.000
260	A	268	THR	0	-0.009	-0.013	28.688	0.146	0.146	0.000	0.000	0.000	0.000
261	A	269	GLY	0	-0.031	-0.006	31.073	0.335	0.335	0.000	0.000	0.000	0.000
262	A	270	LYS	1	0.908	0.938	33.008	8.407	8.407	0.000	0.000	0.000	0.000
263	A	271	ASP	-1	-0.852	-0.921	36.318	-8.147	-8.147	0.000	0.000	0.000	0.000
264	A	272	VAL	0	-0.002	0.006	32.187	-0.150	-0.150	0.000	0.000	0.000	0.000
265	A	273	VAL	0	0.034	0.010	31.630	0.219	0.219	0.000	0.000	0.000	0.000
266	A	274	PRO	0	-0.023	-0.018	32.300	-0.271	-0.271	0.000	0.000	0.000	0.000
267	A	275	GLY	0	0.013	0.012	30.882	-0.062	-0.062	0.000	0.000	0.000	0.000
268	A	276	VAL	0	-0.030	-0.008	27.351	-0.391	-0.391	0.000	0.000	0.000	0.000
269	A	277	GLY	0	0.037	0.006	26.396	0.218	0.218	0.000	0.000	0.000	0.000
270	A	278	GLU	-1	-0.753	-0.830	21.544	-12.359	-12.359	0.000	0.000	0.000	0.000
271	A	279	GLU	-1	-0.929	-0.963	20.805	-13.632	-13.632	0.000	0.000	0.000	0.000
272	A	280	ALA	0	-0.010	-0.004	20.962	-0.526	-0.526	0.000	0.000	0.000	0.000
273	A	281	TYR	0	0.031	0.010	19.645	-0.642	-0.642	0.000	0.000	0.000	0.000
274	A	282	VAL	0	0.037	0.005	15.609	-0.773	-0.773	0.000	0.000	0.000	0.000
275	A	283	GLY	0	0.000	0.007	16.841	-1.057	-1.057	0.000	0.000	0.000	0.000
276	A	284	MET	0	-0.017	0.003	18.298	-0.878	-0.878	0.000	0.000	0.000	0.000
277	A	285	LEU	0	0.036	0.012	15.158	-0.683	-0.683	0.000	0.000	0.000	0.000
278	A	286	ASN	0	0.005	0.002	13.712	-2.546	-2.546	0.000	0.000	0.000	0.000
279	A	287	ARG	1	0.826	0.891	13.992	13.239	13.239	0.000	0.000	0.000	0.000
280	A	288	LEU	0	0.061	0.045	15.075	-0.391	-0.391	0.000	0.000	0.000	0.000
281	A	289	PHE	0	-0.015	-0.009	6.286	-1.165	-1.165	0.000	0.000	0.000	0.000
282	A	290	ASN	0	-0.073	-0.067	10.126	-2.954	-2.954	0.000	0.000	0.000	0.000
283	A	291	MET	0	-0.026	0.001	11.105	-0.796	-0.796	0.000	0.000	0.000	0.000
284	A	292	TYR	0	0.060	0.028	11.801	0.202	0.202	0.000	0.000	0.000	0.000
285	A	293	ILE	0	0.041	0.047	7.343	-1.790	-1.790	0.000	0.000	0.000	0.000
286	A	294	ARG	1	0.857	0.928	5.753	22.970	22.970	0.000	0.000	0.000	0.000
287	A	295	ARG	1	0.896	0.944	5.581	18.954	18.954	0.000	0.000	0.000	0.000
288	A	296	GLY	0	-0.009	0.002	7.021	1.014	1.014	0.000	0.000	0.000	0.000
289	A	297	VAL	0	-0.010	0.003	7.820	1.647	1.647	0.000	0.000	0.000	0.000
290	A	298	PRO	0	0.028	0.009	11.338	-0.856	-0.856	0.000	0.000	0.000	0.000
291	A	299	VAL	0	0.005	-0.004	12.735	1.415	1.415	0.000	0.000	0.000	0.000
292	A	300	TYR	0	-0.039	-0.037	15.245	-0.829	-0.829	0.000	0.000	0.000	0.000
293	A	301	PHE	0	0.035	0.000	17.919	0.628	0.628	0.000	0.000	0.000	0.000
294	A	302	GLY	0	0.027	0.013	21.089	0.141	0.141	0.000	0.000	0.000	0.000
295	A	303	GLU	-1	-0.778	-0.868	24.073	-10.415	-10.415	0.000	0.000	0.000	0.000
296	A	304	PHE	0	0.026	0.009	22.611	-0.343	-0.343	0.000	0.000	0.000	0.000
297	A	305	GLY	0	0.018	0.004	25.412	0.247	0.247	0.000	0.000	0.000	0.000
298	A	306	ALA	0	0.035	0.013	27.584	0.038	0.038	0.000	0.000	0.000	0.000
299	A	307	VAL	0	-0.050	0.001	30.148	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	308	ARG	1	0.827	0.925	33.490	8.176	8.176	0.000	0.000	0.000	0.000
301	A	309	ARG	1	0.789	0.873	32.751	9.588	9.588	0.000	0.000	0.000	0.000
302	A	310	ALA	0	-0.021	-0.020	37.446	0.032	0.032	0.000	0.000	0.000	0.000
303	A	311	SER	0	-0.029	-0.018	39.767	0.107	0.107	0.000	0.000	0.000	0.000
304	A	312	LYS	1	1.011	0.977	37.932	7.595	7.595	0.000	0.000	0.000	0.000
305	A	313	ALA	0	0.057	0.037	36.355	-0.223	-0.223	0.000	0.000	0.000	0.000
306	A	314	ASP	-1	-0.763	-0.846	35.222	-8.415	-8.415	0.000	0.000	0.000	0.000
307	A	315	GLU	-1	-0.755	-0.885	33.501	-9.692	-9.692	0.000	0.000	0.000	0.000
308	A	316	GLU	-1	-0.883	-0.952	31.160	-10.305	-10.305	0.000	0.000	0.000	0.000
309	A	317	PHE	0	-0.016	-0.009	30.085	-0.452	-0.452	0.000	0.000	0.000	0.000
310	A	318	ARG	1	0.812	0.927	28.935	9.586	9.586	0.000	0.000	0.000	0.000
311	A	319	LEU	0	-0.048	-0.020	27.839	-0.491	-0.491	0.000	0.000	0.000	0.000
312	A	320	TYR	0	-0.042	-0.052	24.140	-0.660	-0.660	0.000	0.000	0.000	0.000
313	A	321	TYR	0	-0.016	-0.023	24.266	-0.638	-0.638	0.000	0.000	0.000	0.000
314	A	322	PHE	0	-0.009	-0.005	23.263	-0.564	-0.564	0.000	0.000	0.000	0.000
315	A	323	ARG	1	0.993	0.997	21.658	11.225	11.225	0.000	0.000	0.000	0.000
316	A	324	TYR	0	0.056	0.033	19.373	-1.158	-1.158	0.000	0.000	0.000	0.000
317	A	325	ILE	0	0.006	-0.005	18.452	-1.049	-1.049	0.000	0.000	0.000	0.000
318	A	326	CYS	0	-0.011	0.001	17.800	-0.752	-0.752	0.000	0.000	0.000	0.000
319	A	327	LYS	1	0.819	0.928	12.136	21.566	21.566	0.000	0.000	0.000	0.000
320	A	328	ALA	0	0.025	-0.002	13.853	-1.693	-1.693	0.000	0.000	0.000	0.000
321	A	329	MET	0	-0.038	-0.010	13.152	-1.571	-1.571	0.000	0.000	0.000	0.000
322	A	330	ARG	1	0.861	0.940	9.978	22.699	22.699	0.000	0.000	0.000	0.000
323	A	331	ASP	-1	-0.863	-0.924	9.361	-27.492	-27.492	0.000	0.000	0.000	0.000
324	A	332	ARG	1	0.756	0.877	8.123	19.501	19.501	0.000	0.000	0.000	0.000
325	A	333	ARG	1	0.823	0.860	2.475	62.242	62.660	1.398	-0.547	-1.269	-0.002
326	A	334	ILE	0	-0.013	0.007	9.827	0.614	0.614	0.000	0.000	0.000	0.000
327	A	335	SER	0	0.013	0.017	13.589	0.516	0.516	0.000	0.000	0.000	0.000
328	A	336	ALA	0	0.003	-0.015	16.235	0.358	0.358	0.000	0.000	0.000	0.000
329	A	337	LEU	0	-0.043	0.003	19.825	0.185	0.185	0.000	0.000	0.000	0.000
330	A	338	TYR	0	-0.021	-0.033	23.325	0.246	0.246	0.000	0.000	0.000	0.000
331	A	339	TRP	0	0.006	0.009	25.960	0.118	0.118	0.000	0.000	0.000	0.000
332	A	340	ASP	-1	-0.673	-0.817	29.332	-9.353	-9.353	0.000	0.000	0.000	0.000
333	A	341	ASN	0	0.035	-0.003	32.107	0.048	0.048	0.000	0.000	0.000	0.000
334	A	342	GLY	0	0.012	0.011	35.452	0.272	0.272	0.000	0.000	0.000	0.000
335	A	343	ASN	0	-0.021	-0.011	37.484	0.347	0.347	0.000	0.000	0.000	0.000
336	A	344	SER	0	0.039	0.018	38.041	-0.172	-0.172	0.000	0.000	0.000	0.000
337	A	345	LYS	1	0.814	0.910	39.961	7.772	7.772	0.000	0.000	0.000	0.000
338	A	346	ALA	0	0.007	0.011	38.984	-0.222	-0.222	0.000	0.000	0.000	0.000
339	A	347	GLY	0	0.034	0.015	38.386	0.219	0.219	0.000	0.000	0.000	0.000
340	A	348	ASN	0	0.065	0.018	38.120	-0.174	-0.174	0.000	0.000	0.000	0.000
341	A	349	ASP	-1	-0.838	-0.933	37.072	-8.266	-8.266	0.000	0.000	0.000	0.000
342	A	350	GLY	0	-0.018	0.031	37.395	0.019	0.019	0.000	0.000	0.000	0.000
343	A	351	PHE	0	0.030	-0.002	30.866	-0.169	-0.169	0.000	0.000	0.000	0.000
344	A	352	GLY	0	-0.006	0.032	33.074	-0.292	-0.292	0.000	0.000	0.000	0.000
345	A	353	VAL	0	-0.068	-0.043	30.132	0.093	0.093	0.000	0.000	0.000	0.000
346	A	354	ILE	0	-0.028	-0.012	30.418	0.091	0.091	0.000	0.000	0.000	0.000
347	A	355	ASP	-1	-0.794	-0.888	34.257	-7.932	-7.932	0.000	0.000	0.000	0.000
348	A	356	HIS	1	0.827	0.891	34.655	8.940	8.940	0.000	0.000	0.000	0.000
349	A	357	ALA	0	0.027	0.054	37.236	-0.050	-0.050	0.000	0.000	0.000	0.000
350	A	358	THR	0	-0.118	-0.087	39.359	0.034	0.034	0.000	0.000	0.000	0.000
351	A	359	GLY	0	0.034	0.034	34.942	-0.031	-0.031	0.000	0.000	0.000	0.000
352	A	360	ARG	1	0.909	0.956	34.609	7.611	7.611	0.000	0.000	0.000	0.000
353	A	361	PHE	0	0.028	0.016	30.415	0.018	0.018	0.000	0.000	0.000	0.000
354	A	362	ILE	0	-0.013	0.009	35.684	0.339	0.339	0.000	0.000	0.000	0.000
355	A	363	GLY	0	-0.014	-0.011	36.754	-0.154	-0.154	0.000	0.000	0.000	0.000
356	A	364	ASN	0	-0.022	-0.024	34.736	0.178	0.178	0.000	0.000	0.000	0.000
357	A	365	GLY	0	0.025	0.009	33.213	-0.240	-0.240	0.000	0.000	0.000	0.000
358	A	366	GLU	-1	-0.930	-0.962	30.971	-9.979	-9.979	0.000	0.000	0.000	0.000
359	A	367	GLN	0	0.018	-0.010	29.781	-0.231	-0.231	0.000	0.000	0.000	0.000
360	A	368	ALA	0	0.013	0.009	28.763	-0.336	-0.336	0.000	0.000	0.000	0.000
361	A	369	VAL	0	0.009	0.003	26.696	-0.437	-0.437	0.000	0.000	0.000	0.000
362	A	370	ARG	1	0.771	0.847	24.110	11.632	11.632	0.000	0.000	0.000	0.000
363	A	371	ALA	0	-0.023	0.003	24.089	-0.542	-0.542	0.000	0.000	0.000	0.000
364	A	372	MET	0	-0.019	-0.011	22.238	-0.694	-0.694	0.000	0.000	0.000	0.000
365	A	373	ILE	0	-0.015	-0.004	20.493	-0.854	-0.854	0.000	0.000	0.000	0.000
366	A	374	ASP	-1	-0.774	-0.866	19.584	-13.735	-13.735	0.000	0.000	0.000	0.000
367	A	375	SER	0	-0.062	-0.026	19.138	-0.782	-0.782	0.000	0.000	0.000	0.000
368	A	376	TRP	0	-0.026	-0.017	12.927	-1.220	-1.220	0.000	0.000	0.000	0.000
369	A	377	GLU	-1	-0.753	-0.849	14.675	-19.639	-19.639	0.000	0.000	0.000	0.000
370	A	378	ASN	0	-0.022	0.006	15.547	-1.090	-1.090	0.000	0.000	0.000	0.000
371	A	379	ASN	0	-0.016	-0.005	12.993	-2.677	-2.677	0.000	0.000	0.000	0.000
372	A	380	ASP	-1	-0.815	-0.890	13.550	-17.745	-17.745	0.000	0.000	0.000	0.000
373	A	381	PRO	0	-0.033	-0.020	11.832	-0.396	-0.396	0.000	0.000	0.000	0.000
374	A	382	ASN	0	-0.091	-0.067	13.468	-0.058	-0.058	0.000	0.000	0.000	0.000
375	A	383	TYR	0	-0.050	-0.011	16.147	1.200	1.200	0.000	0.000	0.000	0.000
376	A	384	THR	0	0.006	-0.016	13.850	-1.149	-1.149	0.000	0.000	0.000	0.000
377	A	385	LEU	0	0.050	0.018	14.976	0.912	0.912	0.000	0.000	0.000	0.000
378	A	386	GLN	0	-0.056	-0.034	16.813	0.389	0.389	0.000	0.000	0.000	0.000
379	A	387	SER	0	0.011	0.009	18.660	0.691	0.691	0.000	0.000	0.000	0.000
380	A	388	ILE	0	0.001	0.006	18.437	0.681	0.681	0.000	0.000	0.000	0.000
381	A	389	TYR	0	-0.021	-0.009	20.971	0.818	0.818	0.000	0.000	0.000	0.000
382	A	390	ASP	-1	-0.846	-0.934	22.820	-12.290	-12.290	0.000	0.000	0.000	0.000
383	A	391	SER	0	-0.105	-0.046	24.450	0.460	0.460	0.000	0.000	0.000	0.000
384	A	392	ALA	0	-0.045	-0.018	26.335	0.222	0.222	0.000	0.000	0.000	0.000
385	A	393	PRO	0	-0.002	0.006	27.670	0.261	0.261	0.000	0.000	0.000	0.000
386	A	394	GLU	-1	-0.926	-0.958	31.259	-8.442	-8.442	0.000	0.000	0.000	0.000
387	A	395	SER	0	-0.071	-0.055	34.518	0.189	0.189	0.000	0.000	0.000	0.000
388	A	396	SER	0	-0.025	-0.010	36.338	0.207	0.207	0.000	0.000	0.000	0.000
389	A	397	ARG	1	0.718	0.827	38.717	8.333	8.333	0.000	0.000	0.000	0.000

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