FMO DATABASE

FMODB ID: K9ZM3

Calculation Name: 5BYV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BYV

Chain ID: A

ChEMBL ID:

UniProt ID: A0QUH3

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	401
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6533467.75106
FMO2-HF: Nuclear repulsion	6383590.924327
FMO2-HF: Total energy	-149876.826733
FMO2-MP2: Total energy	-150309.943405

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:4:ARG)

Summations of interaction energy for fragment #1(A:4: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.
-370.279	-373.592	55.533	-24.066	-28.154	-0.251

Interaction energy analysis for fragmet #1(A:4:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.790 / q_NPA : 0.873

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	6	ALA	0	0.014	0.004	3.132	-9.827	-7.572	0.085	-1.228	-1.112	-0.003
4	A	7	VAL	0	-0.050	-0.030	5.606	5.043	5.043	0.000	0.000	0.000	0.000
5	A	8	ILE	0	0.021	0.011	9.100	-1.062	-1.062	0.000	0.000	0.000	0.000
6	A	9	CYS	0	-0.035	-0.010	11.446	1.095	1.095	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.767	-0.873	14.300	-15.260	-15.260	0.000	0.000	0.000	0.000
8	A	11	PRO	0	-0.009	0.000	16.815	0.127	0.127	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.002	0.006	18.831	0.899	0.899	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.731	0.831	21.787	10.957	10.957	0.000	0.000	0.000	0.000
11	A	14	THR	0	0.025	0.026	24.497	0.110	0.110	0.000	0.000	0.000	0.000
12	A	15	PRO	0	-0.007	0.006	27.766	-0.051	-0.051	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.032	-0.008	29.166	-0.198	-0.198	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.037	0.030	32.114	0.331	0.331	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.788	0.896	34.895	7.811	7.811	0.000	0.000	0.000	0.000
16	A	19	TYR	0	0.006	0.000	37.216	0.119	0.119	0.000	0.000	0.000	0.000
17	A	20	GLY	0	-0.023	-0.021	38.157	0.231	0.231	0.000	0.000	0.000	0.000
18	A	21	GLY	0	-0.019	-0.002	39.484	0.229	0.229	0.000	0.000	0.000	0.000
19	A	22	MET	0	-0.026	0.003	34.994	0.095	0.095	0.000	0.000	0.000	0.000
20	A	23	PHE	0	0.047	0.009	32.249	0.025	0.025	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.903	0.956	35.543	7.427	7.427	0.000	0.000	0.000	0.000
22	A	25	SER	0	-0.046	-0.017	37.681	0.089	0.089	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.002	0.021	32.333	0.003	0.003	0.000	0.000	0.000	0.000
24	A	27	THR	0	0.003	-0.019	30.809	-0.133	-0.133	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.011	-0.012	27.116	-0.132	-0.132	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.056	0.027	26.004	-0.495	-0.495	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.797	-0.860	26.550	-10.464	-10.464	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.007	0.008	27.870	-0.202	-0.202	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.042	0.006	23.727	-0.306	-0.306	0.000	0.000	0.000	0.000
30	A	33	VAL	0	0.013	0.002	22.925	-0.623	-0.623	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.037	-0.027	24.195	-0.203	-0.203	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.002	-0.003	22.828	-0.164	-0.164	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.001	0.004	17.231	-0.519	-0.519	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.881	0.929	20.386	12.023	12.023	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.046	0.024	22.622	-0.146	-0.146	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.012	0.000	15.954	-0.064	-0.064	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.004	0.006	16.042	-0.626	-0.626	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.991	-0.989	19.241	-12.243	-12.243	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.742	0.843	21.468	13.425	13.425	0.000	0.000	0.000	0.000
40	A	43	THR	0	-0.060	-0.047	16.695	-0.422	-0.422	0.000	0.000	0.000	0.000
41	A	44	GLY	0	-0.011	0.009	17.839	-0.569	-0.569	0.000	0.000	0.000	0.000
42	A	45	ILE	0	-0.035	-0.010	13.063	-0.327	-0.327	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.008	0.010	15.430	0.916	0.916	0.000	0.000	0.000	0.000
44	A	47	ALA	0	0.036	0.000	14.857	-1.215	-1.215	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.895	-0.953	14.299	-20.997	-20.997	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.072	-0.038	10.600	-3.338	-3.338	0.000	0.000	0.000	0.000
47	A	50	VAL	0	0.000	0.007	9.889	-2.456	-2.456	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.772	-0.896	5.693	-47.423	-47.423	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.818	-0.919	9.750	-23.205	-23.205	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.003	-0.001	11.540	-0.211	-0.211	0.000	0.000	0.000	0.000
51	A	54	ILE	0	-0.019	0.007	10.891	1.728	1.728	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.002	-0.004	15.256	0.170	0.170	0.000	0.000	0.000	0.000
53	A	56	GLY	0	0.007	-0.015	18.796	0.432	0.432	0.000	0.000	0.000	0.000
54	A	57	HIS	0	-0.034	-0.038	21.236	0.427	0.427	0.000	0.000	0.000	0.000
55	A	58	CYS	0	-0.067	-0.018	24.690	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	59	TYR	0	-0.060	-0.034	27.564	0.538	0.538	0.000	0.000	0.000	0.000
57	A	60	PRO	0	0.035	0.042	26.335	0.209	0.209	0.000	0.000	0.000	0.000
58	A	61	ASN	0	-0.043	-0.046	28.442	0.442	0.442	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.002	-0.020	29.693	-0.363	-0.363	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.909	-0.939	31.193	-9.260	-9.260	0.000	0.000	0.000	0.000
61	A	64	ALA	0	-0.018	-0.001	26.681	-0.165	-0.165	0.000	0.000	0.000	0.000
62	A	65	PRO	0	-0.027	-0.014	26.188	-0.357	-0.357	0.000	0.000	0.000	0.000
63	A	66	ALA	0	-0.016	-0.021	20.979	-0.306	-0.306	0.000	0.000	0.000	0.000
64	A	67	ILE	0	0.026	0.010	21.141	-0.700	-0.700	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.052	0.040	18.439	0.145	0.145	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.837	0.902	18.598	15.616	15.616	0.000	0.000	0.000	0.000
67	A	70	VAL	0	-0.037	-0.014	19.886	0.116	0.116	0.000	0.000	0.000	0.000
68	A	71	VAL	0	0.033	0.005	20.611	0.158	0.158	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.036	0.021	18.069	0.032	0.032	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.028	-0.010	19.871	0.191	0.191	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.883	-0.944	22.676	-11.533	-11.533	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.061	-0.031	21.393	0.400	0.400	0.000	0.000	0.000	0.000
73	A	76	GLY	0	-0.042	-0.009	23.123	0.201	0.201	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.022	0.001	15.943	-0.174	-0.174	0.000	0.000	0.000	0.000
75	A	78	PRO	0	0.008	0.010	17.014	0.756	0.756	0.000	0.000	0.000	0.000
76	A	79	ILE	0	0.023	-0.008	18.595	-0.571	-0.571	0.000	0.000	0.000	0.000
77	A	80	THR	0	-0.025	-0.009	15.483	0.573	0.573	0.000	0.000	0.000	0.000
78	A	81	VAL	0	0.017	0.033	14.127	-0.672	-0.672	0.000	0.000	0.000	0.000
79	A	82	PRO	0	-0.026	0.001	12.466	1.767	1.767	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.052	0.018	15.085	-0.334	-0.334	0.000	0.000	0.000	0.000
81	A	84	MET	0	-0.065	0.000	15.314	0.571	0.571	0.000	0.000	0.000	0.000
82	A	85	GLN	0	-0.047	-0.023	18.144	0.252	0.252	0.000	0.000	0.000	0.000
83	A	86	VAL	0	0.006	0.016	17.576	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.753	-0.883	20.755	-11.273	-11.273	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.828	0.905	20.015	13.848	13.848	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.832	0.895	24.503	10.963	10.963	0.000	0.000	0.000	0.000
87	A	90	CYS	0	-0.016	-0.001	25.830	-0.266	-0.266	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.069	0.044	23.195	-0.106	-0.106	0.000	0.000	0.000	0.000
89	A	92	SER	0	-0.068	-0.028	21.299	-0.750	-0.750	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.066	0.040	19.713	-0.669	-0.669	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.037	0.021	16.518	-0.962	-0.962	0.000	0.000	0.000	0.000
92	A	95	GLN	0	-0.033	-0.018	16.546	-0.101	-0.101	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.022	0.018	15.463	-1.051	-1.051	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.037	0.019	13.149	-1.746	-1.746	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.006	-0.003	11.997	-2.086	-2.086	0.000	0.000	0.000	0.000
96	A	99	GLN	0	-0.084	-0.068	11.404	-0.058	-0.058	0.000	0.000	0.000	0.000
97	A	100	ALA	0	0.053	0.024	9.344	-2.267	-2.267	0.000	0.000	0.000	0.000
98	A	101	CYS	0	-0.027	-0.017	7.586	-4.247	-4.247	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.078	-0.034	6.485	-4.883	-4.883	0.000	0.000	0.000	0.000
100	A	103	GLN	0	0.000	-0.013	6.580	-0.538	-0.538	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.026	0.035	3.028	-6.539	-5.089	0.027	-0.584	-0.893	-0.002
102	A	105	ARG	1	0.772	0.880	1.846	0.285	1.033	9.085	-4.813	-5.020	-0.052
103	A	106	SER	0	-0.067	-0.071	2.005	-14.216	-13.297	6.434	-3.480	-3.873	-0.052
104	A	107	GLY	0	-0.017	-0.014	2.592	1.118	1.975	2.476	-1.483	-1.851	0.004
105	A	108	ASP	-1	-0.942	-0.918	3.412	-37.374	-37.545	0.087	0.806	-0.722	0.000
106	A	109	HIS	0	0.011	0.017	3.357	5.513	5.956	0.004	-0.139	-0.308	0.000
107	A	110	ASP	-1	-0.826	-0.902	1.772	-151.730	-162.734	33.552	-12.182	-10.365	-0.146
108	A	111	LEU	0	-0.073	-0.030	3.162	7.632	7.331	0.056	0.482	-0.238	0.000
109	A	112	VAL	0	-0.019	0.012	6.857	2.632	2.632	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.012	0.004	9.275	0.905	0.905	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.007	0.002	12.429	0.013	0.013	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.056	0.015	14.269	0.548	0.548	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.008	-0.007	18.035	-0.053	-0.053	0.000	0.000	0.000	0.000
114	A	117	ALA	0	-0.020	-0.008	21.331	0.136	0.136	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.780	-0.883	24.652	-11.289	-11.289	0.000	0.000	0.000	0.000
116	A	119	SER	0	0.040	0.003	28.189	0.228	0.228	0.000	0.000	0.000	0.000
117	A	120	MET	0	-0.021	0.027	31.729	0.150	0.150	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.064	-0.083	34.069	0.394	0.394	0.000	0.000	0.000	0.000
119	A	122	ASN	0	-0.117	-0.058	34.183	0.422	0.422	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.023	0.009	33.096	-0.181	-0.181	0.000	0.000	0.000	0.000
121	A	124	ALA	0	0.023	0.013	34.972	0.277	0.277	0.000	0.000	0.000	0.000
122	A	125	PHE	0	0.007	-0.001	36.941	0.050	0.050	0.000	0.000	0.000	0.000
123	A	126	TYR	0	-0.014	-0.007	37.993	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	127	SER	0	0.029	-0.025	40.125	0.191	0.191	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.035	-0.033	40.397	-0.185	-0.185	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.834	-0.892	42.432	-6.942	-6.942	0.000	0.000	0.000	0.000
127	A	130	MET	0	-0.031	-0.028	44.399	0.092	0.092	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.919	0.980	38.503	8.058	8.058	0.000	0.000	0.000	0.000
129	A	132	TRP	0	0.019	-0.007	42.213	0.018	0.018	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.044	0.036	47.519	0.128	0.128	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.057	0.025	50.407	0.058	0.058	0.000	0.000	0.000	0.000
132	A	135	ALA	0	-0.034	-0.002	51.399	0.085	0.085	0.000	0.000	0.000	0.000
133	A	136	ARG	1	0.879	0.913	53.879	5.881	5.881	0.000	0.000	0.000	0.000
134	A	137	THR	0	0.009	0.002	50.162	0.064	0.064	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.013	0.030	52.487	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	139	VAL	0	-0.035	-0.027	47.558	-0.080	-0.080	0.000	0.000	0.000	0.000
137	A	140	GLN	0	0.017	0.021	46.484	-0.066	-0.066	0.000	0.000	0.000	0.000
138	A	141	ILE	0	-0.027	-0.009	43.408	-0.095	-0.095	0.000	0.000	0.000	0.000
139	A	142	HIS	0	-0.031	-0.021	41.365	0.030	0.030	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.768	-0.875	39.366	-8.239	-8.239	0.000	0.000	0.000	0.000
141	A	144	GLY	0	0.030	0.006	36.387	0.008	0.008	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.026	-0.005	34.479	-0.150	-0.150	0.000	0.000	0.000	0.000
143	A	146	ALA	0	-0.041	-0.044	37.299	0.017	0.017	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.901	0.961	39.113	7.703	7.703	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.057	0.035	35.797	0.024	0.024	0.000	0.000	0.000	0.000
146	A	149	ARG	1	0.858	0.928	36.371	7.920	7.920	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.034	-0.015	38.334	0.084	0.084	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.034	-0.023	36.322	0.062	0.062	0.000	0.000	0.000	0.000
149	A	152	ALA	0	0.007	0.013	33.376	-0.074	-0.074	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.064	0.046	33.809	-0.243	-0.243	0.000	0.000	0.000	0.000
151	A	154	GLY	0	-0.011	-0.006	36.111	0.069	0.069	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.886	0.930	37.673	7.754	7.754	0.000	0.000	0.000	0.000
153	A	156	PHE	0	-0.030	-0.023	38.114	0.220	0.220	0.000	0.000	0.000	0.000
154	A	157	HIS	0	0.047	0.035	37.342	0.048	0.048	0.000	0.000	0.000	0.000
155	A	158	PRO	0	-0.015	0.004	39.076	-0.155	-0.155	0.000	0.000	0.000	0.000
156	A	159	VAL	0	0.043	0.020	38.636	0.074	0.074	0.000	0.000	0.000	0.000
157	A	160	PRO	0	-0.033	-0.015	41.664	-0.098	-0.098	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.008	0.005	43.642	0.026	0.026	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.011	-0.004	39.514	-0.109	-0.109	0.000	0.000	0.000	0.000
160	A	163	MET	0	-0.011	-0.039	33.367	-0.051	-0.051	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.011	0.038	37.286	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	165	GLU	-1	-0.821	-0.916	40.197	-7.177	-7.177	0.000	0.000	0.000	0.000
163	A	166	THR	0	-0.050	-0.027	37.100	0.011	0.011	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.006	0.009	38.410	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	168	GLU	-1	-0.705	-0.854	39.674	-6.811	-6.811	0.000	0.000	0.000	0.000
166	A	169	ASN	0	-0.057	-0.021	40.981	0.299	0.299	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.001	0.004	35.827	0.059	0.059	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.774	0.873	40.220	6.692	6.692	0.000	0.000	0.000	0.000
169	A	172	ARG	1	0.862	0.921	42.981	6.811	6.811	0.000	0.000	0.000	0.000
170	A	173	GLU	-1	-0.944	-0.964	41.504	-6.863	-6.863	0.000	0.000	0.000	0.000
171	A	174	TYR	0	-0.080	-0.074	36.797	0.025	0.025	0.000	0.000	0.000	0.000
172	A	175	HIS	0	-0.034	-0.005	42.269	0.095	0.095	0.000	0.000	0.000	0.000
173	A	176	ILE	0	-0.043	0.007	39.703	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.013	-0.010	44.166	0.137	0.137	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.820	0.875	45.257	6.451	6.451	0.000	0.000	0.000	0.000
176	A	179	THR	0	0.021	0.005	45.983	-0.093	-0.093	0.000	0.000	0.000	0.000
177	A	180	GLU	-1	-0.711	-0.828	42.045	-7.308	-7.308	0.000	0.000	0.000	0.000
178	A	181	GLN	0	0.008	0.006	41.330	-0.142	-0.142	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.819	-0.898	41.492	-7.037	-7.037	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.921	-0.974	43.103	-6.916	-6.916	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.020	0.012	35.847	-0.070	-0.070	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.017	0.001	38.402	-0.185	-0.185	0.000	0.000	0.000	0.000
183	A	186	VAL	0	-0.034	-0.022	39.705	-0.090	-0.090	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.878	0.928	37.588	7.798	7.798	0.000	0.000	0.000	0.000
185	A	188	SER	0	-0.007	0.001	34.687	-0.190	-0.190	0.000	0.000	0.000	0.000
186	A	189	HIS	0	0.031	-0.006	36.152	-0.161	-0.161	0.000	0.000	0.000	0.000
187	A	190	GLN	0	-0.031	-0.019	38.658	-0.116	-0.116	0.000	0.000	0.000	0.000
188	A	191	ARG	1	0.824	0.906	33.178	9.031	9.031	0.000	0.000	0.000	0.000
189	A	192	ALA	0	0.025	0.030	34.050	-0.185	-0.185	0.000	0.000	0.000	0.000
190	A	193	VAL	0	-0.002	-0.007	35.105	-0.067	-0.067	0.000	0.000	0.000	0.000
191	A	194	ALA	0	-0.030	0.005	36.087	0.036	0.036	0.000	0.000	0.000	0.000
192	A	195	ALA	0	0.079	0.033	31.618	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	196	GLN	0	-0.020	-0.024	33.387	-0.101	-0.101	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.097	-0.047	35.498	0.050	0.050	0.000	0.000	0.000	0.000
195	A	198	GLU	-1	-0.835	-0.913	34.013	-9.158	-9.158	0.000	0.000	0.000	0.000
196	A	199	GLY	0	-0.003	0.007	33.837	-0.161	-0.161	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.000	-0.006	28.916	-0.299	-0.299	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.019	-0.005	28.459	-0.438	-0.438	0.000	0.000	0.000	0.000
199	A	202	ALA	0	0.007	0.007	29.169	-0.243	-0.243	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.860	-0.915	23.905	-13.276	-13.276	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.757	-0.839	24.621	-12.402	-12.402	0.000	0.000	0.000	0.000
202	A	205	ILE	0	-0.044	-0.019	25.164	-0.384	-0.384	0.000	0.000	0.000	0.000
203	A	206	ILE	0	-0.007	0.014	23.482	0.074	0.074	0.000	0.000	0.000	0.000
204	A	207	PRO	0	-0.015	-0.033	27.162	0.216	0.216	0.000	0.000	0.000	0.000
205	A	208	VAL	0	-0.006	-0.007	29.484	-0.302	-0.302	0.000	0.000	0.000	0.000
206	A	209	PRO	0	0.000	0.014	31.568	0.309	0.309	0.000	0.000	0.000	0.000
207	A	210	VAL	0	-0.037	-0.018	34.518	-0.109	-0.109	0.000	0.000	0.000	0.000
208	A	211	ARG	1	0.983	0.987	37.292	7.755	7.755	0.000	0.000	0.000	0.000
209	A	212	THR	0	0.041	0.024	39.969	0.045	0.045	0.000	0.000	0.000	0.000
210	A	213	ARG	1	0.654	0.799	39.484	8.139	8.139	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.812	-0.880	41.210	-7.607	-7.607	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.012	-0.012	43.967	0.082	0.082	0.000	0.000	0.000	0.000
213	A	216	GLU	-1	-0.898	-0.961	39.266	-8.282	-8.282	0.000	0.000	0.000	0.000
214	A	217	GLU	-1	-0.890	-0.934	39.379	-7.812	-7.812	0.000	0.000	0.000	0.000
215	A	218	THR	0	-0.036	-0.031	34.129	-0.313	-0.313	0.000	0.000	0.000	0.000
216	A	219	ILE	0	-0.007	0.005	35.075	0.021	0.021	0.000	0.000	0.000	0.000
217	A	220	SER	0	0.016	-0.009	33.083	-0.299	-0.299	0.000	0.000	0.000	0.000
218	A	221	VAL	0	0.008	0.008	33.613	-0.145	-0.145	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.737	-0.846	32.048	-10.222	-10.222	0.000	0.000	0.000	0.000
220	A	223	GLU	-1	-0.764	-0.882	34.857	-7.979	-7.979	0.000	0.000	0.000	0.000
221	A	224	HIS	0	-0.040	-0.030	36.679	0.386	0.386	0.000	0.000	0.000	0.000
222	A	225	PRO	0	0.038	0.027	36.030	0.231	0.231	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.789	0.870	38.789	7.227	7.227	0.000	0.000	0.000	0.000
224	A	227	ALA	0	0.037	0.033	42.456	0.023	0.023	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.841	-0.889	43.566	-6.803	-6.803	0.000	0.000	0.000	0.000
226	A	229	THR	0	-0.046	-0.029	42.866	0.158	0.158	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.003	-0.021	45.300	-0.057	-0.057	0.000	0.000	0.000	0.000
228	A	231	VAL	0	0.083	0.026	46.057	0.005	0.005	0.000	0.000	0.000	0.000
229	A	232	GLU	-1	-0.866	-0.913	48.105	-6.019	-6.019	0.000	0.000	0.000	0.000
230	A	233	ALA	0	-0.057	-0.011	48.682	0.127	0.127	0.000	0.000	0.000	0.000
231	A	234	LEU	0	0.040	0.028	43.688	0.058	0.058	0.000	0.000	0.000	0.000
232	A	235	ALA	0	0.028	0.023	47.950	0.007	0.007	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.843	0.912	50.756	6.035	6.035	0.000	0.000	0.000	0.000
234	A	237	LEU	0	-0.052	-0.003	46.443	0.072	0.072	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.969	0.968	50.327	5.945	5.945	0.000	0.000	0.000	0.000
236	A	239	PRO	0	0.021	0.016	47.886	-0.108	-0.108	0.000	0.000	0.000	0.000
237	A	240	VAL	0	-0.037	-0.017	44.552	0.129	0.129	0.000	0.000	0.000	0.000
238	A	241	LEU	0	0.008	0.007	44.663	0.067	0.067	0.000	0.000	0.000	0.000
239	A	242	LEU	0	0.031	0.026	48.778	0.096	0.096	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.881	0.935	51.961	5.812	5.812	0.000	0.000	0.000	0.000
241	A	244	GLN	0	-0.063	-0.039	48.742	0.023	0.023	0.000	0.000	0.000	0.000
242	A	245	ASP	-1	-0.754	-0.861	49.209	-6.303	-6.303	0.000	0.000	0.000	0.000
243	A	246	PRO	0	-0.027	-0.019	51.850	-0.048	-0.048	0.000	0.000	0.000	0.000
244	A	247	GLU	-1	-0.899	-0.942	50.650	-6.086	-6.086	0.000	0.000	0.000	0.000
245	A	248	ALA	0	-0.078	-0.021	48.256	-0.105	-0.105	0.000	0.000	0.000	0.000
246	A	249	THR	0	-0.033	-0.059	45.093	0.078	0.078	0.000	0.000	0.000	0.000
247	A	250	VAL	0	0.007	0.013	41.465	-0.065	-0.065	0.000	0.000	0.000	0.000
248	A	251	THR	0	-0.019	-0.016	43.749	0.109	0.109	0.000	0.000	0.000	0.000
249	A	252	ALA	0	-0.021	-0.013	42.660	-0.165	-0.165	0.000	0.000	0.000	0.000
250	A	253	GLY	0	0.013	0.009	42.181	-0.110	-0.110	0.000	0.000	0.000	0.000
251	A	254	ASN	0	-0.020	-0.016	40.684	-0.161	-0.161	0.000	0.000	0.000	0.000
252	A	255	SER	0	-0.004	-0.016	38.563	-0.104	-0.104	0.000	0.000	0.000	0.000
253	A	256	SER	0	-0.053	-0.028	34.176	-0.069	-0.069	0.000	0.000	0.000	0.000
254	A	257	GLY	0	-0.005	0.003	35.871	0.231	0.231	0.000	0.000	0.000	0.000
255	A	258	GLN	0	0.002	0.001	35.106	-0.254	-0.254	0.000	0.000	0.000	0.000
256	A	259	ASN	0	0.004	-0.040	32.767	0.228	0.228	0.000	0.000	0.000	0.000
257	A	260	ASP	-1	-0.766	-0.839	31.651	-9.411	-9.411	0.000	0.000	0.000	0.000
258	A	261	ALA	0	0.007	-0.007	28.216	0.147	0.147	0.000	0.000	0.000	0.000
259	A	262	ALA	0	0.005	0.004	23.858	-0.144	-0.144	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.038	-0.014	21.833	0.385	0.385	0.000	0.000	0.000	0.000
261	A	264	MET	0	-0.048	-0.012	18.327	-0.645	-0.645	0.000	0.000	0.000	0.000
262	A	265	CYS	0	-0.041	-0.008	15.000	0.149	0.149	0.000	0.000	0.000	0.000
263	A	266	ILE	0	0.063	0.039	10.922	-0.553	-0.553	0.000	0.000	0.000	0.000
264	A	267	VAL	0	-0.014	-0.011	8.030	0.710	0.710	0.000	0.000	0.000	0.000
265	A	268	THR	0	0.037	-0.006	6.287	-1.138	-1.138	0.000	0.000	0.000	0.000
266	A	269	THR	0	0.011	-0.012	2.257	1.838	2.182	3.707	-1.047	-3.004	0.003
267	A	270	PRO	0	-0.024	-0.021	4.595	4.709	4.887	-0.001	-0.013	-0.164	0.000
268	A	271	GLU	-1	-0.849	-0.911	3.471	-51.201	-50.232	0.021	-0.385	-0.604	-0.003
269	A	272	LYS	1	0.846	0.919	5.171	39.647	39.647	0.000	0.000	0.000	0.000
270	A	273	ALA	0	0.028	0.005	7.209	3.801	3.801	0.000	0.000	0.000	0.000
271	A	274	ALA	0	-0.039	-0.017	10.058	2.686	2.686	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.915	-0.941	8.343	-30.260	-30.260	0.000	0.000	0.000	0.000
273	A	276	LEU	0	-0.016	-0.005	10.487	1.855	1.855	0.000	0.000	0.000	0.000
274	A	277	GLY	0	-0.031	-0.006	13.072	1.302	1.302	0.000	0.000	0.000	0.000
275	A	278	LEU	0	-0.014	0.001	12.011	1.205	1.205	0.000	0.000	0.000	0.000
276	A	279	LYS	1	0.879	0.931	14.773	16.026	16.026	0.000	0.000	0.000	0.000
277	A	280	PRO	0	0.020	-0.009	11.325	0.221	0.221	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.071	-0.015	13.727	1.436	1.436	0.000	0.000	0.000	0.000
279	A	282	VAL	0	0.028	0.008	13.859	0.854	0.854	0.000	0.000	0.000	0.000
280	A	283	ARG	1	0.833	0.892	7.049	21.621	21.621	0.000	0.000	0.000	0.000
281	A	284	LEU	0	-0.022	-0.011	9.689	2.062	2.062	0.000	0.000	0.000	0.000
282	A	285	VAL	0	-0.048	-0.014	9.697	-1.548	-1.548	0.000	0.000	0.000	0.000
283	A	286	SER	0	-0.039	-0.042	11.351	-0.379	-0.379	0.000	0.000	0.000	0.000
284	A	287	TRP	0	0.057	0.028	12.042	0.808	0.808	0.000	0.000	0.000	0.000
285	A	288	GLY	0	0.003	0.001	15.571	0.054	0.054	0.000	0.000	0.000	0.000
286	A	289	SER	0	-0.019	-0.012	18.620	-0.142	-0.142	0.000	0.000	0.000	0.000
287	A	290	ALA	0	0.000	0.012	21.356	0.041	0.041	0.000	0.000	0.000	0.000
288	A	291	GLY	0	0.022	0.009	24.807	-0.072	-0.072	0.000	0.000	0.000	0.000
289	A	292	VAL	0	-0.034	-0.018	28.182	0.121	0.121	0.000	0.000	0.000	0.000
290	A	293	ALA	0	0.041	0.022	31.628	-0.038	-0.038	0.000	0.000	0.000	0.000
291	A	294	PRO	0	0.021	-0.003	34.166	-0.014	-0.014	0.000	0.000	0.000	0.000
292	A	295	ASP	-1	-0.859	-0.937	35.509	-7.983	-7.983	0.000	0.000	0.000	0.000
293	A	296	LEU	0	0.039	0.008	36.548	0.148	0.148	0.000	0.000	0.000	0.000
294	A	297	MET	0	-0.038	0.007	32.376	-0.267	-0.267	0.000	0.000	0.000	0.000
295	A	298	GLY	0	0.000	-0.013	31.749	-0.323	-0.323	0.000	0.000	0.000	0.000
296	A	299	ILE	0	0.073	0.027	32.081	-0.224	-0.224	0.000	0.000	0.000	0.000
297	A	300	GLY	0	-0.004	0.002	28.902	-0.141	-0.141	0.000	0.000	0.000	0.000
298	A	301	PRO	0	0.010	-0.013	26.154	-0.289	-0.289	0.000	0.000	0.000	0.000
299	A	302	VAL	0	0.043	0.056	25.938	-0.377	-0.377	0.000	0.000	0.000	0.000
300	A	303	PRO	0	0.063	0.029	26.300	-0.272	-0.272	0.000	0.000	0.000	0.000
301	A	304	ALA	0	-0.058	-0.023	22.583	-0.379	-0.379	0.000	0.000	0.000	0.000
302	A	305	THR	0	0.030	-0.021	21.454	-0.721	-0.721	0.000	0.000	0.000	0.000
303	A	306	GLU	-1	-0.931	-0.954	21.949	-10.478	-10.478	0.000	0.000	0.000	0.000
304	A	307	VAL	0	-0.042	-0.020	18.985	-0.341	-0.341	0.000	0.000	0.000	0.000
305	A	308	ALA	0	-0.011	-0.004	17.528	-0.550	-0.550	0.000	0.000	0.000	0.000
306	A	309	LEU	0	0.009	0.015	17.570	-0.549	-0.549	0.000	0.000	0.000	0.000
307	A	310	ALA	0	0.020	0.010	19.320	-0.165	-0.165	0.000	0.000	0.000	0.000
308	A	311	LYS	1	0.803	0.894	14.684	15.935	15.935	0.000	0.000	0.000	0.000
309	A	312	ALA	0	-0.021	0.002	14.614	-0.804	-0.804	0.000	0.000	0.000	0.000
310	A	313	GLY	0	-0.036	-0.002	15.955	-0.054	-0.054	0.000	0.000	0.000	0.000
311	A	314	LEU	0	-0.050	-0.014	17.708	0.376	0.376	0.000	0.000	0.000	0.000
312	A	315	THR	0	-0.032	-0.052	20.711	0.321	0.321	0.000	0.000	0.000	0.000
313	A	316	LEU	0	0.027	0.000	23.713	-0.262	-0.262	0.000	0.000	0.000	0.000
314	A	317	ALA	0	0.006	0.008	25.874	0.102	0.102	0.000	0.000	0.000	0.000
315	A	318	ASP	-1	-0.860	-0.895	22.089	-11.019	-11.019	0.000	0.000	0.000	0.000
316	A	319	ILE	0	-0.032	-0.022	20.658	-0.638	-0.638	0.000	0.000	0.000	0.000
317	A	320	ASP	-1	-0.774	-0.867	22.440	-11.742	-11.742	0.000	0.000	0.000	0.000
318	A	321	LEU	0	-0.032	-0.019	23.491	0.411	0.411	0.000	0.000	0.000	0.000
319	A	322	ILE	0	0.001	-0.002	23.551	-0.545	-0.545	0.000	0.000	0.000	0.000
320	A	323	GLU	-1	-0.800	-0.888	23.661	-11.049	-11.049	0.000	0.000	0.000	0.000
321	A	324	LEU	0	-0.010	-0.004	24.774	-0.403	-0.403	0.000	0.000	0.000	0.000
322	A	325	ASN	0	-0.011	-0.025	26.934	0.402	0.402	0.000	0.000	0.000	0.000
323	A	326	GLU	-1	-0.786	-0.854	28.598	-9.014	-9.014	0.000	0.000	0.000	0.000
324	A	327	ALA	0	-0.009	0.002	31.991	0.125	0.125	0.000	0.000	0.000	0.000
325	A	328	PHE	0	0.033	-0.007	33.510	0.255	0.255	0.000	0.000	0.000	0.000
326	A	329	ALA	0	0.044	0.044	36.247	-0.118	-0.118	0.000	0.000	0.000	0.000
327	A	330	ALA	0	0.037	0.019	37.890	-0.048	-0.048	0.000	0.000	0.000	0.000
328	A	331	GLN	0	-0.002	0.003	31.313	0.143	0.143	0.000	0.000	0.000	0.000
329	A	332	ALA	0	-0.007	-0.002	33.203	-0.145	-0.145	0.000	0.000	0.000	0.000
330	A	333	LEU	0	0.021	0.006	34.242	-0.097	-0.097	0.000	0.000	0.000	0.000
331	A	334	ALA	0	0.007	0.011	36.195	0.021	0.021	0.000	0.000	0.000	0.000
332	A	335	VAL	0	-0.012	-0.006	29.880	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	336	MET	0	-0.011	0.002	32.630	-0.049	-0.049	0.000	0.000	0.000	0.000
334	A	337	ARG	1	0.773	0.865	34.104	7.396	7.396	0.000	0.000	0.000	0.000
335	A	338	GLU	-1	-0.828	-0.891	33.467	-7.980	-7.980	0.000	0.000	0.000	0.000
336	A	339	TRP	0	-0.035	-0.032	26.854	-0.072	-0.072	0.000	0.000	0.000	0.000
337	A	340	LYS	1	0.772	0.888	32.308	8.019	8.019	0.000	0.000	0.000	0.000
338	A	341	PHE	0	0.019	0.011	29.729	0.045	0.045	0.000	0.000	0.000	0.000
339	A	342	GLY	0	0.015	0.017	35.183	0.276	0.276	0.000	0.000	0.000	0.000
340	A	343	GLU	-1	-0.874	-0.955	36.447	-7.938	-7.938	0.000	0.000	0.000	0.000
341	A	344	ALA	0	0.039	0.015	35.418	-0.114	-0.114	0.000	0.000	0.000	0.000
342	A	345	ASP	-1	-0.776	-0.871	31.922	-9.253	-9.253	0.000	0.000	0.000	0.000
343	A	346	HIS	0	0.042	0.030	32.022	-0.381	-0.381	0.000	0.000	0.000	0.000
344	A	347	GLU	-1	-0.966	-0.961	33.374	-8.440	-8.440	0.000	0.000	0.000	0.000
345	A	348	ARG	1	0.741	0.860	26.898	9.982	9.982	0.000	0.000	0.000	0.000
346	A	349	THR	0	0.007	-0.017	28.057	-0.546	-0.546	0.000	0.000	0.000	0.000
347	A	350	ASN	0	-0.040	-0.027	28.526	-0.019	-0.019	0.000	0.000	0.000	0.000
348	A	351	VAL	0	0.005	0.007	28.086	0.354	0.354	0.000	0.000	0.000	0.000
349	A	352	ARG	1	0.842	0.904	25.949	11.873	11.873	0.000	0.000	0.000	0.000
350	A	353	GLY	0	0.027	0.031	31.012	0.136	0.136	0.000	0.000	0.000	0.000
351	A	354	SER	0	-0.032	-0.053	30.563	-0.246	-0.246	0.000	0.000	0.000	0.000
352	A	355	GLY	0	0.039	0.020	31.393	0.089	0.089	0.000	0.000	0.000	0.000
353	A	356	ILE	0	-0.050	-0.023	32.488	0.176	0.176	0.000	0.000	0.000	0.000
354	A	357	SER	0	-0.040	-0.034	34.916	0.143	0.143	0.000	0.000	0.000	0.000
355	A	358	LEU	0	0.014	0.001	30.193	0.090	0.090	0.000	0.000	0.000	0.000
356	A	359	GLY	0	0.017	0.006	33.307	0.035	0.035	0.000	0.000	0.000	0.000
357	A	360	HIS	0	-0.003	-0.012	28.560	-0.522	-0.522	0.000	0.000	0.000	0.000
358	A	361	PRO	0	0.004	0.027	27.973	0.208	0.208	0.000	0.000	0.000	0.000
359	A	362	VAL	0	-0.037	-0.048	27.564	-0.441	-0.441	0.000	0.000	0.000	0.000
360	A	363	GLY	0	0.016	0.006	24.696	-0.341	-0.341	0.000	0.000	0.000	0.000
361	A	364	ALA	0	0.005	0.004	23.010	-0.743	-0.743	0.000	0.000	0.000	0.000
362	A	365	THR	0	-0.033	-0.028	24.008	-0.289	-0.289	0.000	0.000	0.000	0.000
363	A	366	GLY	0	0.055	0.016	21.781	0.048	0.048	0.000	0.000	0.000	0.000
364	A	367	GLY	0	0.038	0.014	20.203	-0.335	-0.335	0.000	0.000	0.000	0.000
365	A	368	ARG	1	0.863	0.926	21.236	11.426	11.426	0.000	0.000	0.000	0.000
366	A	369	MET	0	-0.084	-0.016	22.669	0.139	0.139	0.000	0.000	0.000	0.000
367	A	370	LEU	0	0.053	0.030	15.473	0.035	0.035	0.000	0.000	0.000	0.000
368	A	371	ALA	0	0.009	0.001	19.933	-0.226	-0.226	0.000	0.000	0.000	0.000
369	A	372	THR	0	-0.057	-0.051	21.579	0.275	0.275	0.000	0.000	0.000	0.000
370	A	373	LEU	0	-0.019	-0.007	19.614	0.088	0.088	0.000	0.000	0.000	0.000
371	A	374	ALA	0	-0.011	-0.008	17.466	0.044	0.044	0.000	0.000	0.000	0.000
372	A	375	ARG	1	0.789	0.865	19.211	14.468	14.468	0.000	0.000	0.000	0.000
373	A	376	GLU	-1	-0.787	-0.883	22.052	-10.554	-10.554	0.000	0.000	0.000	0.000
374	A	377	LEU	0	-0.012	-0.018	18.705	0.356	0.356	0.000	0.000	0.000	0.000
375	A	378	HIS	0	0.003	0.000	17.290	0.598	0.598	0.000	0.000	0.000	0.000
376	A	379	ARG	1	0.764	0.881	22.409	10.475	10.475	0.000	0.000	0.000	0.000
377	A	380	ARG	1	0.829	0.899	25.392	10.822	10.822	0.000	0.000	0.000	0.000
378	A	381	GLU	-1	-0.838	-0.893	22.181	-13.069	-13.069	0.000	0.000	0.000	0.000
379	A	382	ALA	0	0.013	0.027	23.148	0.033	0.033	0.000	0.000	0.000	0.000
380	A	383	ARG	1	0.792	0.889	15.185	14.083	14.083	0.000	0.000	0.000	0.000
381	A	384	TYR	0	-0.041	-0.046	15.206	-0.740	-0.740	0.000	0.000	0.000	0.000
382	A	385	GLY	0	0.013	0.004	18.706	0.646	0.646	0.000	0.000	0.000	0.000
383	A	386	LEU	0	-0.039	-0.008	19.134	-0.651	-0.651	0.000	0.000	0.000	0.000
384	A	387	GLU	-1	-0.790	-0.906	19.059	-15.058	-15.058	0.000	0.000	0.000	0.000
385	A	388	THR	0	-0.009	-0.022	21.075	-0.210	-0.210	0.000	0.000	0.000	0.000
386	A	389	MET	0	0.004	0.008	21.835	0.381	0.381	0.000	0.000	0.000	0.000
387	A	390	CYS	0	-0.017	0.014	26.168	-0.084	-0.084	0.000	0.000	0.000	0.000
388	A	391	ILE	0	-0.040	-0.026	24.193	-0.090	-0.090	0.000	0.000	0.000	0.000
389	A	392	GLY	0	0.074	-0.010	28.826	0.279	0.279	0.000	0.000	0.000	0.000
390	A	393	GLY	0	0.025	-0.004	30.966	-0.216	-0.216	0.000	0.000	0.000	0.000
391	A	394	GLY	0	-0.031	0.004	31.712	0.162	0.162	0.000	0.000	0.000	0.000
392	A	395	GLN	0	0.025	0.013	25.131	-0.606	-0.606	0.000	0.000	0.000	0.000
393	A	396	GLY	0	0.023	0.020	25.882	0.329	0.329	0.000	0.000	0.000	0.000
394	A	397	LEU	0	-0.079	-0.036	18.741	-0.189	-0.189	0.000	0.000	0.000	0.000
395	A	398	ALA	0	0.028	0.015	20.323	0.425	0.425	0.000	0.000	0.000	0.000
396	A	399	ALA	0	0.004	0.000	15.860	-0.659	-0.659	0.000	0.000	0.000	0.000
397	A	400	VAL	0	0.024	0.024	16.176	0.740	0.740	0.000	0.000	0.000	0.000
398	A	401	PHE	0	0.017	-0.005	13.088	-1.324	-1.324	0.000	0.000	0.000	0.000
399	A	402	GLU	-1	-0.754	-0.855	12.571	-16.477	-16.477	0.000	0.000	0.000	0.000
400	A	403	ARG	1	0.757	0.868	14.375	12.341	12.341	0.000	0.000	0.000	0.000
401	A	404	VAL	0	-0.035	-0.011	11.480	0.340	0.340	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ARG)