FMO DATABASE

FMODB ID: R9KV8

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	401
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6525247.765933
FMO2-HF: Nuclear repulsion	6375373.291112
FMO2-HF: Total energy	-149874.474821
FMO2-MP2: Total energy	-150307.720637

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.
-342.527	-337.676	39.046	-18.418	-25.479	-0.199

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 : 0.803 / q_NPA : 0.905

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	-0.016	-0.003	3.739	-8.436	-6.612	-0.011	-0.921	-0.892	0.000
4	A	7	VAL	0	-0.030	-0.035	5.884	5.075	5.075	0.000	0.000	0.000	0.000
5	A	8	ILE	0	0.004	-0.002	9.210	-1.320	-1.320	0.000	0.000	0.000	0.000
6	A	9	CYS	0	-0.028	-0.013	12.007	1.181	1.181	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.831	-0.895	14.696	-15.320	-15.320	0.000	0.000	0.000	0.000
8	A	11	PRO	0	0.014	0.009	17.128	0.079	0.079	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.003	0.003	18.952	0.908	0.908	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.786	0.865	21.781	10.955	10.955	0.000	0.000	0.000	0.000
11	A	14	THR	0	0.021	0.043	24.486	0.108	0.108	0.000	0.000	0.000	0.000
12	A	15	PRO	0	-0.040	-0.003	27.685	-0.074	-0.074	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.019	-0.009	29.148	-0.165	-0.165	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.025	0.028	31.965	0.333	0.333	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.881	0.916	34.699	7.684	7.684	0.000	0.000	0.000	0.000
16	A	19	TYR	0	-0.004	0.007	37.285	0.089	0.089	0.000	0.000	0.000	0.000
17	A	20	GLY	0	-0.061	-0.035	38.152	0.232	0.232	0.000	0.000	0.000	0.000
18	A	21	GLY	0	-0.043	-0.020	39.118	0.221	0.221	0.000	0.000	0.000	0.000
19	A	22	MET	0	0.004	0.011	34.765	0.091	0.091	0.000	0.000	0.000	0.000
20	A	23	PHE	0	0.031	-0.005	32.133	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.935	0.986	35.491	7.394	7.394	0.000	0.000	0.000	0.000
22	A	25	SER	0	-0.059	-0.039	37.639	0.076	0.076	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.022	0.009	32.490	0.015	0.015	0.000	0.000	0.000	0.000
24	A	27	THR	0	0.011	0.007	30.832	-0.151	-0.151	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.009	-0.015	27.382	-0.154	-0.154	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.042	0.017	25.812	-0.463	-0.463	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.806	-0.894	26.714	-10.327	-10.327	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.023	-0.015	27.741	-0.191	-0.191	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.016	-0.006	23.705	-0.343	-0.343	0.000	0.000	0.000	0.000
30	A	33	VAL	0	0.027	0.013	22.972	-0.624	-0.624	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.034	-0.016	24.258	-0.189	-0.189	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.011	0.002	22.674	-0.169	-0.169	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.001	0.005	17.359	-0.517	-0.517	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.976	0.972	20.394	11.410	11.410	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.027	0.013	22.874	-0.048	-0.048	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.021	-0.005	15.822	-0.074	-0.074	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.013	-0.005	16.076	-0.538	-0.538	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.996	-0.980	19.271	-12.185	-12.185	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.776	0.870	21.350	13.238	13.238	0.000	0.000	0.000	0.000
40	A	43	THR	0	-0.048	-0.029	16.568	-0.335	-0.335	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.003	0.015	18.046	-0.449	-0.449	0.000	0.000	0.000	0.000
42	A	45	ILE	0	-0.044	-0.016	13.028	-0.398	-0.398	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.005	0.011	15.203	1.007	1.007	0.000	0.000	0.000	0.000
44	A	47	ALA	0	0.042	-0.002	14.832	-1.132	-1.132	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.957	-0.990	14.779	-20.131	-20.131	0.000	0.000	0.000	0.000
46	A	49	GLN	0	0.013	0.009	10.108	-3.643	-3.643	0.000	0.000	0.000	0.000
47	A	50	VAL	0	-0.024	-0.002	9.820	-2.675	-2.675	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.791	-0.898	5.724	-45.124	-45.124	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.842	-0.936	10.015	-23.053	-23.053	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.015	0.017	11.754	-0.404	-0.404	0.000	0.000	0.000	0.000
51	A	54	ILE	0	0.005	0.001	10.957	1.439	1.439	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.015	-0.002	15.234	0.143	0.143	0.000	0.000	0.000	0.000
53	A	56	GLY	0	0.005	-0.006	18.710	0.348	0.348	0.000	0.000	0.000	0.000
54	A	57	HIS	0	-0.036	-0.045	20.983	0.487	0.487	0.000	0.000	0.000	0.000
55	A	58	CYS	0	-0.040	-0.017	24.354	-0.053	-0.053	0.000	0.000	0.000	0.000
56	A	59	TYR	0	-0.062	-0.019	27.307	0.522	0.522	0.000	0.000	0.000	0.000
57	A	60	PRO	0	0.042	0.040	26.482	0.186	0.186	0.000	0.000	0.000	0.000
58	A	61	ASN	0	-0.001	-0.024	28.596	0.346	0.346	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.018	-0.030	29.695	-0.277	-0.277	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.935	-0.943	31.315	-9.159	-9.159	0.000	0.000	0.000	0.000
61	A	64	ALA	0	-0.025	-0.013	26.440	-0.150	-0.150	0.000	0.000	0.000	0.000
62	A	65	PRO	0	-0.015	0.000	26.249	-0.264	-0.264	0.000	0.000	0.000	0.000
63	A	66	ALA	0	-0.021	-0.018	20.878	-0.287	-0.287	0.000	0.000	0.000	0.000
64	A	67	ILE	0	0.039	0.012	21.449	-0.566	-0.566	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.044	0.029	18.381	0.082	0.082	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.877	0.917	18.858	15.220	15.220	0.000	0.000	0.000	0.000
67	A	70	VAL	0	-0.029	-0.008	19.973	0.132	0.132	0.000	0.000	0.000	0.000
68	A	71	VAL	0	0.024	0.007	20.663	0.260	0.260	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.028	0.012	18.093	0.047	0.047	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.047	-0.029	19.919	0.210	0.210	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.886	-0.938	22.653	-11.351	-11.351	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.089	-0.047	21.609	0.425	0.425	0.000	0.000	0.000	0.000
73	A	76	GLY	0	-0.067	-0.029	23.206	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.021	-0.003	16.058	-0.218	-0.218	0.000	0.000	0.000	0.000
75	A	78	PRO	0	0.028	0.021	17.083	0.767	0.767	0.000	0.000	0.000	0.000
76	A	79	ILE	0	0.014	-0.014	18.829	-0.484	-0.484	0.000	0.000	0.000	0.000
77	A	80	THR	0	-0.037	-0.009	15.708	0.440	0.440	0.000	0.000	0.000	0.000
78	A	81	VAL	0	0.033	0.041	14.026	-1.031	-1.031	0.000	0.000	0.000	0.000
79	A	82	PRO	0	-0.047	-0.009	13.039	1.802	1.802	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.076	0.024	15.107	-0.494	-0.494	0.000	0.000	0.000	0.000
81	A	84	MET	0	-0.054	0.002	15.468	0.596	0.596	0.000	0.000	0.000	0.000
82	A	85	GLN	0	-0.039	-0.022	18.246	0.150	0.150	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.015	0.013	17.366	0.021	0.021	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.778	-0.915	20.527	-11.333	-11.333	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.840	0.929	20.150	14.174	14.174	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.828	0.899	24.271	10.904	10.904	0.000	0.000	0.000	0.000
87	A	90	CYS	0	0.038	0.026	25.675	-0.263	-0.263	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.050	0.037	23.436	-0.154	-0.154	0.000	0.000	0.000	0.000
89	A	92	SER	0	-0.045	-0.028	21.423	-0.813	-0.813	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.080	0.043	19.770	-0.647	-0.647	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.047	0.030	16.917	-0.865	-0.865	0.000	0.000	0.000	0.000
92	A	95	GLN	0	-0.010	-0.015	16.638	-0.320	-0.320	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.008	0.002	15.693	-1.052	-1.052	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.043	0.023	13.248	-1.745	-1.745	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.006	-0.006	12.113	-2.224	-2.224	0.000	0.000	0.000	0.000
96	A	99	GLN	0	-0.053	-0.055	11.476	-0.109	-0.109	0.000	0.000	0.000	0.000
97	A	100	ALA	0	0.035	0.023	9.404	-1.999	-1.999	0.000	0.000	0.000	0.000
98	A	101	CYS	0	-0.024	-0.018	7.475	-4.261	-4.261	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.072	-0.030	6.518	-4.751	-4.751	0.000	0.000	0.000	0.000
100	A	103	GLN	0	-0.023	-0.028	6.574	-0.242	-0.242	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.048	0.052	2.989	-4.908	-3.466	0.062	-0.566	-0.938	-0.002
102	A	105	ARG	1	0.857	0.915	1.933	-3.632	-0.803	7.392	-4.865	-5.355	-0.054
103	A	106	SER	0	-0.117	-0.124	2.575	-12.241	-8.848	1.528	-2.017	-2.904	-0.031
104	A	107	GLY	0	-0.030	-0.027	2.385	3.872	2.409	7.900	-3.745	-2.693	0.001
105	A	108	ASP	-1	-0.923	-0.880	3.247	-33.755	-36.450	0.186	3.525	-1.016	-0.001
106	A	109	HIS	0	0.021	0.026	3.542	3.759	4.131	0.005	-0.104	-0.273	0.000
107	A	110	ASP	-1	-0.848	-0.934	1.751	-141.792	-143.939	19.151	-8.901	-8.102	-0.114
108	A	111	LEU	0	-0.058	0.006	3.315	6.905	6.907	0.024	0.151	-0.177	0.000
109	A	112	VAL	0	-0.014	0.018	6.875	2.434	2.434	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.004	-0.003	9.275	0.649	0.649	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.015	0.006	12.678	0.148	0.148	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.055	-0.003	14.283	0.542	0.542	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.013	-0.005	18.038	-0.082	-0.082	0.000	0.000	0.000	0.000
114	A	117	ALA	0	-0.002	0.004	21.425	0.151	0.151	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.790	-0.894	24.684	-11.317	-11.317	0.000	0.000	0.000	0.000
116	A	119	SER	0	0.057	0.036	28.180	0.198	0.198	0.000	0.000	0.000	0.000
117	A	120	MET	0	-0.009	0.001	31.548	0.101	0.101	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.037	-0.045	33.912	0.402	0.402	0.000	0.000	0.000	0.000
119	A	122	ASN	0	-0.081	-0.028	34.304	0.479	0.479	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.027	0.013	32.977	-0.127	-0.127	0.000	0.000	0.000	0.000
121	A	124	ALA	0	-0.001	0.008	35.024	0.260	0.260	0.000	0.000	0.000	0.000
122	A	125	PHE	0	0.030	0.008	37.006	0.068	0.068	0.000	0.000	0.000	0.000
123	A	126	TYR	0	-0.001	-0.008	37.946	-0.047	-0.047	0.000	0.000	0.000	0.000
124	A	127	SER	0	0.032	-0.011	40.100	0.184	0.184	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.030	-0.014	39.749	-0.152	-0.152	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.867	-0.924	42.305	-6.848	-6.848	0.000	0.000	0.000	0.000
127	A	130	MET	0	-0.021	-0.022	44.433	0.108	0.108	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.905	0.973	38.585	8.017	8.017	0.000	0.000	0.000	0.000
129	A	132	TRP	0	0.038	-0.002	42.416	0.066	0.066	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.007	0.013	47.415	0.142	0.142	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.084	0.035	50.190	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	135	ALA	0	-0.045	-0.008	51.514	0.070	0.070	0.000	0.000	0.000	0.000
133	A	136	ARG	1	0.943	0.953	54.126	5.807	5.807	0.000	0.000	0.000	0.000
134	A	137	THR	0	0.003	0.010	50.173	0.086	0.086	0.000	0.000	0.000	0.000
135	A	138	GLY	0	-0.008	0.010	52.625	0.023	0.023	0.000	0.000	0.000	0.000
136	A	139	VAL	0	-0.022	-0.021	47.729	-0.099	-0.099	0.000	0.000	0.000	0.000
137	A	140	GLN	0	-0.016	-0.003	46.828	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	141	ILE	0	-0.026	-0.003	42.901	-0.125	-0.125	0.000	0.000	0.000	0.000
139	A	142	HIS	0	-0.038	-0.024	41.149	0.064	0.064	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.800	-0.897	39.681	-8.090	-8.090	0.000	0.000	0.000	0.000
141	A	144	GLY	0	0.029	0.003	36.579	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.004	-0.003	34.805	-0.161	-0.161	0.000	0.000	0.000	0.000
143	A	146	ALA	0	-0.044	-0.025	37.380	0.026	0.026	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.915	0.964	38.717	7.770	7.770	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.022	0.006	35.645	0.021	0.021	0.000	0.000	0.000	0.000
146	A	149	ARG	1	0.913	0.961	36.193	7.805	7.805	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.041	-0.011	38.502	0.057	0.057	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.020	-0.011	36.091	0.047	0.047	0.000	0.000	0.000	0.000
149	A	152	ALA	0	0.008	0.016	32.861	-0.101	-0.101	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.054	0.028	33.601	-0.243	-0.243	0.000	0.000	0.000	0.000
151	A	154	GLY	0	-0.038	-0.004	35.740	0.058	0.058	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.908	0.943	37.407	7.866	7.866	0.000	0.000	0.000	0.000
153	A	156	PHE	0	-0.017	-0.021	38.657	0.204	0.204	0.000	0.000	0.000	0.000
154	A	157	HIS	0	0.039	0.023	36.806	0.175	0.175	0.000	0.000	0.000	0.000
155	A	158	PRO	0	-0.014	0.017	39.093	-0.162	-0.162	0.000	0.000	0.000	0.000
156	A	159	VAL	0	0.079	0.023	38.790	0.070	0.070	0.000	0.000	0.000	0.000
157	A	160	PRO	0	-0.046	-0.029	41.575	-0.132	-0.132	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.016	0.009	43.790	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	162	GLY	0	-0.010	-0.006	39.501	-0.087	-0.087	0.000	0.000	0.000	0.000
160	A	163	MET	0	-0.001	-0.030	33.276	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.049	0.068	37.555	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	165	GLU	-1	-0.836	-0.910	40.429	-7.049	-7.049	0.000	0.000	0.000	0.000
163	A	166	THR	0	-0.063	-0.061	37.068	0.008	0.008	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.009	0.000	38.593	-0.038	-0.038	0.000	0.000	0.000	0.000
165	A	168	GLU	-1	-0.714	-0.874	39.523	-6.835	-6.835	0.000	0.000	0.000	0.000
166	A	169	ASN	0	-0.064	-0.040	40.424	0.289	0.289	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.004	0.010	35.276	0.063	0.063	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.820	0.908	39.963	6.734	6.734	0.000	0.000	0.000	0.000
169	A	172	ARG	1	0.876	0.934	42.752	6.878	6.878	0.000	0.000	0.000	0.000
170	A	173	GLU	-1	-0.949	-0.974	41.068	-6.953	-6.953	0.000	0.000	0.000	0.000
171	A	174	TYR	0	-0.071	-0.050	36.433	0.039	0.039	0.000	0.000	0.000	0.000
172	A	175	HIS	0	-0.055	-0.022	42.194	0.085	0.085	0.000	0.000	0.000	0.000
173	A	176	ILE	0	-0.045	-0.005	39.665	0.029	0.029	0.000	0.000	0.000	0.000
174	A	177	SER	0	0.025	0.018	44.059	0.092	0.092	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.909	0.934	45.274	6.423	6.423	0.000	0.000	0.000	0.000
176	A	179	THR	0	-0.020	-0.013	46.360	-0.067	-0.067	0.000	0.000	0.000	0.000
177	A	180	GLU	-1	-0.788	-0.883	41.730	-7.327	-7.327	0.000	0.000	0.000	0.000
178	A	181	GLN	0	-0.009	0.008	41.528	-0.111	-0.111	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.820	-0.919	41.661	-7.057	-7.057	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.930	-0.973	43.116	-6.954	-6.954	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.036	-0.008	35.955	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.023	0.006	38.499	-0.201	-0.201	0.000	0.000	0.000	0.000
183	A	186	VAL	0	-0.028	-0.014	39.923	-0.091	-0.091	0.000	0.000	0.000	0.000
184	A	187	ARG	1	1.001	1.002	37.347	7.844	7.844	0.000	0.000	0.000	0.000
185	A	188	SER	0	-0.009	0.010	35.277	-0.132	-0.132	0.000	0.000	0.000	0.000
186	A	189	HIS	0	0.049	0.020	36.114	-0.240	-0.240	0.000	0.000	0.000	0.000
187	A	190	GLN	0	-0.011	-0.011	38.704	-0.116	-0.116	0.000	0.000	0.000	0.000
188	A	191	ARG	1	0.856	0.940	33.466	8.939	8.939	0.000	0.000	0.000	0.000
189	A	192	ALA	0	0.030	0.037	34.101	-0.194	-0.194	0.000	0.000	0.000	0.000
190	A	193	VAL	0	-0.010	-0.013	35.166	-0.079	-0.079	0.000	0.000	0.000	0.000
191	A	194	ALA	0	-0.003	0.013	36.358	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	195	ALA	0	0.058	0.016	31.927	-0.045	-0.045	0.000	0.000	0.000	0.000
193	A	196	GLN	0	-0.022	-0.021	33.795	-0.263	-0.263	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.072	-0.031	35.739	0.025	0.025	0.000	0.000	0.000	0.000
195	A	198	GLU	-1	-0.925	-0.960	34.444	-8.891	-8.891	0.000	0.000	0.000	0.000
196	A	199	GLY	0	-0.008	0.004	34.017	-0.123	-0.123	0.000	0.000	0.000	0.000
197	A	200	VAL	0	-0.002	0.003	29.356	-0.294	-0.294	0.000	0.000	0.000	0.000
198	A	201	LEU	0	0.007	-0.003	28.807	-0.440	-0.440	0.000	0.000	0.000	0.000
199	A	202	ALA	0	-0.028	-0.004	29.233	-0.273	-0.273	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.913	-0.959	25.342	-12.412	-12.412	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.814	-0.863	24.600	-12.558	-12.558	0.000	0.000	0.000	0.000
202	A	205	ILE	0	-0.021	-0.012	25.083	-0.342	-0.342	0.000	0.000	0.000	0.000
203	A	206	ILE	0	-0.024	0.000	23.275	0.069	0.069	0.000	0.000	0.000	0.000
204	A	207	PRO	0	-0.020	-0.035	27.137	0.222	0.222	0.000	0.000	0.000	0.000
205	A	208	VAL	0	0.018	0.005	29.801	-0.230	-0.230	0.000	0.000	0.000	0.000
206	A	209	PRO	0	0.009	0.027	31.313	0.330	0.330	0.000	0.000	0.000	0.000
207	A	210	VAL	0	-0.005	-0.010	34.451	-0.120	-0.120	0.000	0.000	0.000	0.000
208	A	211	ARG	1	0.977	0.974	37.116	7.828	7.828	0.000	0.000	0.000	0.000
209	A	212	THR	0	0.049	0.046	40.120	0.068	0.068	0.000	0.000	0.000	0.000
210	A	213	ARG	1	0.663	0.809	39.732	8.047	8.047	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.814	-0.887	41.613	-7.488	-7.488	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.050	-0.023	43.535	0.102	0.102	0.000	0.000	0.000	0.000
213	A	216	GLU	-1	-0.892	-0.929	38.775	-8.253	-8.253	0.000	0.000	0.000	0.000
214	A	217	GLU	-1	-0.863	-0.971	39.433	-7.790	-7.790	0.000	0.000	0.000	0.000
215	A	218	THR	0	-0.068	-0.018	33.984	-0.295	-0.295	0.000	0.000	0.000	0.000
216	A	219	ILE	0	-0.006	-0.007	34.908	0.136	0.136	0.000	0.000	0.000	0.000
217	A	220	SER	0	-0.004	-0.023	32.892	-0.276	-0.276	0.000	0.000	0.000	0.000
218	A	221	VAL	0	0.003	0.003	33.642	-0.120	-0.120	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.733	-0.847	32.117	-10.122	-10.122	0.000	0.000	0.000	0.000
220	A	223	GLU	-1	-0.796	-0.905	34.912	-8.000	-8.000	0.000	0.000	0.000	0.000
221	A	224	HIS	0	-0.052	-0.018	36.870	0.334	0.334	0.000	0.000	0.000	0.000
222	A	225	PRO	0	0.030	0.026	35.901	0.231	0.231	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.900	0.955	38.779	7.121	7.121	0.000	0.000	0.000	0.000
224	A	227	ALA	0	0.016	-0.010	42.396	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.935	-0.968	43.623	-6.793	-6.793	0.000	0.000	0.000	0.000
226	A	229	THR	0	-0.026	0.005	43.060	0.155	0.155	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.039	0.017	45.525	0.004	0.004	0.000	0.000	0.000	0.000
228	A	231	VAL	0	0.083	0.024	46.087	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	232	GLU	-1	-0.937	-0.972	48.140	-5.901	-5.901	0.000	0.000	0.000	0.000
230	A	233	ALA	0	-0.068	-0.035	49.165	0.097	0.097	0.000	0.000	0.000	0.000
231	A	234	LEU	0	0.002	0.000	43.930	0.048	0.048	0.000	0.000	0.000	0.000
232	A	235	ALA	0	0.043	0.032	48.234	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.889	0.947	50.893	5.981	5.981	0.000	0.000	0.000	0.000
234	A	237	LEU	0	-0.062	-0.005	46.534	0.066	0.066	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.990	0.973	50.387	5.968	5.968	0.000	0.000	0.000	0.000
236	A	239	PRO	0	0.007	0.007	47.813	-0.111	-0.111	0.000	0.000	0.000	0.000
237	A	240	VAL	0	0.020	0.016	44.790	0.137	0.137	0.000	0.000	0.000	0.000
238	A	241	LEU	0	-0.021	-0.011	44.882	0.086	0.086	0.000	0.000	0.000	0.000
239	A	242	LEU	0	0.031	0.016	48.842	0.077	0.077	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.884	0.951	51.880	5.831	5.831	0.000	0.000	0.000	0.000
241	A	244	GLN	0	-0.066	-0.047	48.994	0.074	0.074	0.000	0.000	0.000	0.000
242	A	245	ASP	-1	-0.775	-0.874	49.221	-6.268	-6.268	0.000	0.000	0.000	0.000
243	A	246	PRO	0	-0.009	-0.006	51.889	-0.042	-0.042	0.000	0.000	0.000	0.000
244	A	247	GLU	-1	-0.957	-0.982	50.952	-5.940	-5.940	0.000	0.000	0.000	0.000
245	A	248	ALA	0	-0.077	-0.017	48.139	-0.127	-0.127	0.000	0.000	0.000	0.000
246	A	249	THR	0	-0.058	-0.068	44.997	0.064	0.064	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.020	-0.003	41.422	-0.067	-0.067	0.000	0.000	0.000	0.000
248	A	251	THR	0	-0.044	-0.032	44.056	0.087	0.087	0.000	0.000	0.000	0.000
249	A	252	ALA	0	0.001	-0.016	42.858	-0.150	-0.150	0.000	0.000	0.000	0.000
250	A	253	GLY	0	0.004	0.004	42.048	-0.138	-0.138	0.000	0.000	0.000	0.000
251	A	254	ASN	0	-0.015	-0.003	40.784	-0.208	-0.208	0.000	0.000	0.000	0.000
252	A	255	SER	0	0.025	0.001	38.463	-0.110	-0.110	0.000	0.000	0.000	0.000
253	A	256	SER	0	-0.054	0.003	34.129	-0.095	-0.095	0.000	0.000	0.000	0.000
254	A	257	GLY	0	-0.002	-0.006	36.166	0.170	0.170	0.000	0.000	0.000	0.000
255	A	258	GLN	0	-0.035	-0.023	34.989	-0.207	-0.207	0.000	0.000	0.000	0.000
256	A	259	ASN	0	0.009	-0.021	32.679	0.246	0.246	0.000	0.000	0.000	0.000
257	A	260	ASP	-1	-0.785	-0.882	31.359	-9.464	-9.464	0.000	0.000	0.000	0.000
258	A	261	ALA	0	0.002	-0.009	27.899	0.115	0.115	0.000	0.000	0.000	0.000
259	A	262	ALA	0	0.013	0.010	23.785	-0.125	-0.125	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.051	-0.025	21.390	0.404	0.404	0.000	0.000	0.000	0.000
261	A	264	MET	0	-0.053	-0.011	18.003	-0.624	-0.624	0.000	0.000	0.000	0.000
262	A	265	CYS	0	-0.036	0.005	14.809	0.123	0.123	0.000	0.000	0.000	0.000
263	A	266	ILE	0	0.057	0.035	10.613	-0.538	-0.538	0.000	0.000	0.000	0.000
264	A	267	VAL	0	0.002	0.002	7.619	0.838	0.838	0.000	0.000	0.000	0.000
265	A	268	THR	0	0.022	-0.046	6.268	-1.707	-1.707	0.000	0.000	0.000	0.000
266	A	269	THR	0	0.030	0.033	2.471	1.347	2.167	2.811	-0.927	-2.704	0.002
267	A	270	PRO	0	-0.017	-0.020	4.022	4.165	4.389	-0.001	-0.026	-0.198	0.000
268	A	271	GLU	-1	-0.885	-0.952	4.534	-40.343	-40.093	-0.001	-0.022	-0.227	0.000
269	A	272	LYS	1	0.935	0.980	5.739	40.937	40.937	0.000	0.000	0.000	0.000
270	A	273	ALA	0	0.015	-0.004	7.630	3.898	3.898	0.000	0.000	0.000	0.000
271	A	274	ALA	0	-0.031	-0.012	10.367	2.598	2.598	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.998	-0.998	9.061	-29.329	-29.329	0.000	0.000	0.000	0.000
273	A	276	LEU	0	-0.045	-0.020	10.667	1.439	1.439	0.000	0.000	0.000	0.000
274	A	277	GLY	0	-0.028	0.003	13.598	1.272	1.272	0.000	0.000	0.000	0.000
275	A	278	LEU	0	-0.017	-0.003	11.604	1.029	1.029	0.000	0.000	0.000	0.000
276	A	279	LYS	1	0.933	0.965	14.560	15.951	15.951	0.000	0.000	0.000	0.000
277	A	280	PRO	0	0.001	-0.016	10.996	0.566	0.566	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.065	-0.019	13.179	1.276	1.276	0.000	0.000	0.000	0.000
279	A	282	VAL	0	0.035	0.007	13.505	0.847	0.847	0.000	0.000	0.000	0.000
280	A	283	ARG	1	0.927	0.963	7.919	19.668	19.668	0.000	0.000	0.000	0.000
281	A	284	LEU	0	-0.029	-0.009	9.670	2.089	2.089	0.000	0.000	0.000	0.000
282	A	285	VAL	0	-0.065	-0.025	9.522	-1.268	-1.268	0.000	0.000	0.000	0.000
283	A	286	SER	0	-0.064	-0.056	10.971	-0.570	-0.570	0.000	0.000	0.000	0.000
284	A	287	TRP	0	0.069	0.030	11.694	0.882	0.882	0.000	0.000	0.000	0.000
285	A	288	GLY	0	-0.019	-0.023	15.483	-0.035	-0.035	0.000	0.000	0.000	0.000
286	A	289	SER	0	-0.024	-0.016	18.456	0.128	0.128	0.000	0.000	0.000	0.000
287	A	290	ALA	0	0.037	0.025	21.044	0.169	0.169	0.000	0.000	0.000	0.000
288	A	291	GLY	0	0.008	0.007	24.631	-0.074	-0.074	0.000	0.000	0.000	0.000
289	A	292	VAL	0	-0.037	-0.019	27.911	0.153	0.153	0.000	0.000	0.000	0.000
290	A	293	ALA	0	0.043	0.018	31.217	-0.037	-0.037	0.000	0.000	0.000	0.000
291	A	294	PRO	0	0.018	-0.010	34.380	-0.027	-0.027	0.000	0.000	0.000	0.000
292	A	295	ASP	-1	-0.886	-0.949	35.341	-7.879	-7.879	0.000	0.000	0.000	0.000
293	A	296	LEU	0	0.057	0.028	35.869	0.139	0.139	0.000	0.000	0.000	0.000
294	A	297	MET	0	0.005	0.026	32.671	-0.146	-0.146	0.000	0.000	0.000	0.000
295	A	298	GLY	0	-0.030	-0.023	31.486	-0.323	-0.323	0.000	0.000	0.000	0.000
296	A	299	ILE	0	0.077	0.024	31.868	-0.162	-0.162	0.000	0.000	0.000	0.000
297	A	300	GLY	0	-0.014	-0.002	28.642	-0.152	-0.152	0.000	0.000	0.000	0.000
298	A	301	PRO	0	0.026	-0.018	25.792	-0.259	-0.259	0.000	0.000	0.000	0.000
299	A	302	VAL	0	0.050	0.044	25.767	-0.351	-0.351	0.000	0.000	0.000	0.000
300	A	303	PRO	0	0.037	0.020	26.333	-0.178	-0.178	0.000	0.000	0.000	0.000
301	A	304	ALA	0	-0.054	-0.014	22.403	-0.347	-0.347	0.000	0.000	0.000	0.000
302	A	305	THR	0	0.043	-0.010	21.493	-0.669	-0.669	0.000	0.000	0.000	0.000
303	A	306	GLU	-1	-0.919	-0.946	21.867	-10.515	-10.515	0.000	0.000	0.000	0.000
304	A	307	VAL	0	-0.044	-0.008	18.677	-0.355	-0.355	0.000	0.000	0.000	0.000
305	A	308	ALA	0	-0.013	-0.014	17.483	-0.457	-0.457	0.000	0.000	0.000	0.000
306	A	309	LEU	0	0.010	0.016	17.450	-0.586	-0.586	0.000	0.000	0.000	0.000
307	A	310	ALA	0	0.023	0.025	19.299	-0.116	-0.116	0.000	0.000	0.000	0.000
308	A	311	LYS	1	0.796	0.901	13.968	16.447	16.447	0.000	0.000	0.000	0.000
309	A	312	ALA	0	-0.031	-0.011	14.701	-0.704	-0.704	0.000	0.000	0.000	0.000
310	A	313	GLY	0	-0.036	-0.002	15.840	0.011	0.011	0.000	0.000	0.000	0.000
311	A	314	LEU	0	-0.048	-0.015	17.139	0.258	0.258	0.000	0.000	0.000	0.000
312	A	315	THR	0	-0.025	-0.027	20.342	0.390	0.390	0.000	0.000	0.000	0.000
313	A	316	LEU	0	0.043	0.006	23.471	-0.224	-0.224	0.000	0.000	0.000	0.000
314	A	317	ALA	0	-0.028	-0.024	25.481	-0.054	-0.054	0.000	0.000	0.000	0.000
315	A	318	ASP	-1	-0.821	-0.899	21.518	-11.244	-11.244	0.000	0.000	0.000	0.000
316	A	319	ILE	0	-0.100	-0.032	20.627	-0.424	-0.424	0.000	0.000	0.000	0.000
317	A	320	ASP	-1	-0.789	-0.911	22.017	-11.447	-11.447	0.000	0.000	0.000	0.000
318	A	321	LEU	0	-0.057	-0.033	23.018	0.430	0.430	0.000	0.000	0.000	0.000
319	A	322	ILE	0	0.008	0.018	23.190	-0.562	-0.562	0.000	0.000	0.000	0.000
320	A	323	GLU	-1	-0.839	-0.915	23.584	-11.212	-11.212	0.000	0.000	0.000	0.000
321	A	324	LEU	0	-0.015	-0.026	25.051	-0.285	-0.285	0.000	0.000	0.000	0.000
322	A	325	ASN	0	-0.021	-0.029	27.197	0.284	0.284	0.000	0.000	0.000	0.000
323	A	326	GLU	-1	-0.797	-0.821	28.819	-9.140	-9.140	0.000	0.000	0.000	0.000
324	A	327	ALA	0	-0.018	-0.002	32.252	0.102	0.102	0.000	0.000	0.000	0.000
325	A	328	PHE	0	0.027	-0.013	33.682	0.226	0.226	0.000	0.000	0.000	0.000
326	A	329	ALA	0	0.046	0.040	36.298	-0.125	-0.125	0.000	0.000	0.000	0.000
327	A	330	ALA	0	0.005	0.004	38.057	-0.045	-0.045	0.000	0.000	0.000	0.000
328	A	331	GLN	0	0.030	0.012	31.291	0.087	0.087	0.000	0.000	0.000	0.000
329	A	332	ALA	0	0.010	0.002	33.352	-0.117	-0.117	0.000	0.000	0.000	0.000
330	A	333	LEU	0	0.009	-0.007	34.233	-0.101	-0.101	0.000	0.000	0.000	0.000
331	A	334	ALA	0	0.019	0.020	35.911	0.053	0.053	0.000	0.000	0.000	0.000
332	A	335	VAL	0	-0.010	-0.003	29.691	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	336	MET	0	-0.002	0.005	32.504	-0.080	-0.080	0.000	0.000	0.000	0.000
334	A	337	ARG	1	0.837	0.928	33.809	7.485	7.485	0.000	0.000	0.000	0.000
335	A	338	GLU	-1	-0.866	-0.921	32.740	-8.291	-8.291	0.000	0.000	0.000	0.000
336	A	339	TRP	0	-0.067	-0.019	26.572	-0.158	-0.158	0.000	0.000	0.000	0.000
337	A	340	LYS	1	0.877	0.931	32.039	7.661	7.661	0.000	0.000	0.000	0.000
338	A	341	PHE	0	0.017	0.005	29.278	-0.018	-0.018	0.000	0.000	0.000	0.000
339	A	342	GLY	0	-0.014	0.000	34.881	0.278	0.278	0.000	0.000	0.000	0.000
340	A	343	GLU	-1	-0.953	-0.991	36.099	-7.781	-7.781	0.000	0.000	0.000	0.000
341	A	344	ALA	0	0.037	0.008	34.870	-0.089	-0.089	0.000	0.000	0.000	0.000
342	A	345	ASP	-1	-0.781	-0.892	31.759	-9.235	-9.235	0.000	0.000	0.000	0.000
343	A	346	HIS	0	-0.025	-0.017	31.912	-0.411	-0.411	0.000	0.000	0.000	0.000
344	A	347	GLU	-1	-0.986	-0.991	33.423	-8.432	-8.432	0.000	0.000	0.000	0.000
345	A	348	ARG	1	0.779	0.910	25.993	10.124	10.124	0.000	0.000	0.000	0.000
346	A	349	THR	0	0.019	0.003	27.950	-0.547	-0.547	0.000	0.000	0.000	0.000
347	A	350	ASN	0	-0.023	0.001	28.428	-0.041	-0.041	0.000	0.000	0.000	0.000
348	A	351	VAL	0	0.010	-0.008	28.427	0.334	0.334	0.000	0.000	0.000	0.000
349	A	352	ARG	1	0.844	0.913	26.467	11.779	11.779	0.000	0.000	0.000	0.000
350	A	353	GLY	0	-0.006	0.016	31.029	0.098	0.098	0.000	0.000	0.000	0.000
351	A	354	SER	0	-0.096	-0.150	30.450	-0.244	-0.244	0.000	0.000	0.000	0.000
352	A	355	GLY	0	0.052	0.034	31.465	0.079	0.079	0.000	0.000	0.000	0.000
353	A	356	ILE	0	-0.046	-0.027	32.387	0.188	0.188	0.000	0.000	0.000	0.000
354	A	357	SER	0	-0.040	-0.021	35.130	0.099	0.099	0.000	0.000	0.000	0.000
355	A	358	LEU	0	0.014	-0.005	30.199	0.090	0.090	0.000	0.000	0.000	0.000
356	A	359	GLY	0	-0.005	-0.001	33.463	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	360	HIS	0	-0.012	0.009	28.334	-0.453	-0.453	0.000	0.000	0.000	0.000
358	A	361	PRO	0	0.016	0.022	28.075	0.190	0.190	0.000	0.000	0.000	0.000
359	A	362	VAL	0	0.003	-0.014	27.253	-0.447	-0.447	0.000	0.000	0.000	0.000
360	A	363	GLY	0	0.002	-0.008	24.392	-0.347	-0.347	0.000	0.000	0.000	0.000
361	A	364	ALA	0	-0.029	0.000	22.906	-0.737	-0.737	0.000	0.000	0.000	0.000
362	A	365	THR	0	0.001	-0.034	24.267	-0.168	-0.168	0.000	0.000	0.000	0.000
363	A	366	GLY	0	-0.004	-0.006	21.728	-0.035	-0.035	0.000	0.000	0.000	0.000
364	A	367	GLY	0	0.052	0.018	20.141	-0.442	-0.442	0.000	0.000	0.000	0.000
365	A	368	ARG	1	0.887	0.935	21.070	11.402	11.402	0.000	0.000	0.000	0.000
366	A	369	MET	0	-0.081	-0.018	22.935	0.194	0.194	0.000	0.000	0.000	0.000
367	A	370	LEU	0	0.073	0.048	15.853	0.021	0.021	0.000	0.000	0.000	0.000
368	A	371	ALA	0	0.012	0.001	19.951	-0.336	-0.336	0.000	0.000	0.000	0.000
369	A	372	THR	0	-0.061	-0.055	21.608	0.224	0.224	0.000	0.000	0.000	0.000
370	A	373	LEU	0	-0.018	-0.008	19.491	0.133	0.133	0.000	0.000	0.000	0.000
371	A	374	ALA	0	-0.009	-0.005	17.905	-0.016	-0.016	0.000	0.000	0.000	0.000
372	A	375	ARG	1	0.833	0.883	19.441	14.524	14.524	0.000	0.000	0.000	0.000
373	A	376	GLU	-1	-0.776	-0.878	22.129	-10.472	-10.472	0.000	0.000	0.000	0.000
374	A	377	LEU	0	0.011	-0.009	18.616	0.414	0.414	0.000	0.000	0.000	0.000
375	A	378	HIS	0	-0.024	-0.010	16.720	0.471	0.471	0.000	0.000	0.000	0.000
376	A	379	ARG	1	0.804	0.918	21.908	10.427	10.427	0.000	0.000	0.000	0.000
377	A	380	ARG	1	0.847	0.906	25.158	10.658	10.658	0.000	0.000	0.000	0.000
378	A	381	GLU	-1	-0.882	-0.905	22.167	-12.749	-12.749	0.000	0.000	0.000	0.000
379	A	382	ALA	0	0.015	0.018	22.419	0.179	0.179	0.000	0.000	0.000	0.000
380	A	383	ARG	1	0.821	0.887	14.541	14.133	14.133	0.000	0.000	0.000	0.000
381	A	384	TYR	0	-0.006	-0.005	14.801	-0.838	-0.838	0.000	0.000	0.000	0.000
382	A	385	GLY	0	0.034	0.024	18.384	0.709	0.709	0.000	0.000	0.000	0.000
383	A	386	LEU	0	-0.026	-0.022	18.956	-0.671	-0.671	0.000	0.000	0.000	0.000
384	A	387	GLU	-1	-0.825	-0.914	19.700	-14.635	-14.635	0.000	0.000	0.000	0.000
385	A	388	THR	0	-0.025	-0.029	20.986	-0.206	-0.206	0.000	0.000	0.000	0.000
386	A	389	MET	0	0.017	0.016	23.173	0.190	0.190	0.000	0.000	0.000	0.000
387	A	390	CYS	0	-0.032	0.004	26.017	-0.061	-0.061	0.000	0.000	0.000	0.000
388	A	391	ILE	0	-0.023	-0.019	24.043	-0.190	-0.190	0.000	0.000	0.000	0.000
389	A	392	GLY	0	0.040	-0.042	28.688	0.314	0.314	0.000	0.000	0.000	0.000
390	A	393	GLY	0	0.016	-0.004	30.678	-0.225	-0.225	0.000	0.000	0.000	0.000
391	A	394	GLY	0	-0.025	0.014	31.511	0.079	0.079	0.000	0.000	0.000	0.000
392	A	395	GLN	0	0.016	0.005	25.394	-0.536	-0.536	0.000	0.000	0.000	0.000
393	A	396	GLY	0	0.028	0.014	25.504	0.313	0.313	0.000	0.000	0.000	0.000
394	A	397	LEU	0	-0.073	-0.024	18.619	-0.194	-0.194	0.000	0.000	0.000	0.000
395	A	398	ALA	0	0.014	0.006	19.977	0.464	0.464	0.000	0.000	0.000	0.000
396	A	399	ALA	0	0.021	0.008	15.664	-0.665	-0.665	0.000	0.000	0.000	0.000
397	A	400	VAL	0	0.034	0.029	15.883	0.658	0.658	0.000	0.000	0.000	0.000
398	A	401	PHE	0	0.015	-0.003	13.312	-1.414	-1.414	0.000	0.000	0.000	0.000
399	A	402	GLU	-1	-0.780	-0.858	12.129	-16.630	-16.630	0.000	0.000	0.000	0.000
400	A	403	ARG	1	0.798	0.898	13.877	12.553	12.553	0.000	0.000	0.000	0.000
401	A	404	VAL	0	-0.049	-0.014	11.070	0.382	0.382	0.000	0.000	0.000	0.000

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