FMO DATABASE

FMODB ID: QVRRY

Calculation Name: 3F8T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F8T

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TWB5

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	461
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8255049.361334
FMO2-HF: Nuclear repulsion	8075794.048473
FMO2-HF: Total energy	-179255.312861
FMO2-MP2: Total energy	-179785.372186

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:18:ARG)

Summations of interaction energy for fragment #1(A:18: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.
-28.95	-19.343	4.094	-5.302	-8.395	-0.048

Interaction energy analysis for fragmet #1(A:18:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.986 / q_NPA : 0.999

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	20	GLY	0	0.006	-0.004	2.622	2.901	5.915	0.413	-1.311	-2.116	0.001
4	A	21	GLU	-1	-0.873	-0.943	2.273	-62.962	-57.211	3.675	-3.810	-5.615	-0.049
5	A	22	VAL	0	-0.019	-0.007	3.500	5.898	6.413	0.004	-0.123	-0.395	0.000
6	A	23	ALA	0	0.003	-0.014	5.967	3.828	3.828	0.000	0.000	0.000	0.000
7	A	24	SER	0	-0.032	-0.003	6.980	3.411	3.411	0.000	0.000	0.000	0.000
8	A	25	ARG	1	0.887	0.926	5.231	31.655	31.655	0.000	0.000	0.000	0.000
9	A	26	PHE	0	0.005	-0.001	9.241	2.234	2.234	0.000	0.000	0.000	0.000
10	A	27	GLY	0	-0.021	0.005	11.904	1.462	1.462	0.000	0.000	0.000	0.000
11	A	28	LEU	0	-0.053	-0.031	10.862	1.304	1.304	0.000	0.000	0.000	0.000
12	A	29	PRO	0	0.040	0.015	10.569	-2.115	-2.115	0.000	0.000	0.000	0.000
13	A	30	THR	0	0.056	0.003	4.502	0.374	0.460	-0.001	-0.004	-0.080	0.000
14	A	31	ARG	1	0.830	0.882	7.487	19.291	19.291	0.000	0.000	0.000	0.000
15	A	32	VAL	0	0.028	0.031	9.042	0.730	0.730	0.000	0.000	0.000	0.000
16	A	33	LEU	0	0.039	0.020	7.750	0.820	0.820	0.000	0.000	0.000	0.000
17	A	34	ILE	0	-0.044	-0.026	3.472	-1.089	-0.848	0.003	-0.054	-0.189	0.000
18	A	35	GLU	-1	-0.827	-0.895	7.136	-21.037	-21.037	0.000	0.000	0.000	0.000
19	A	36	ILE	0	0.042	0.028	10.727	1.404	1.404	0.000	0.000	0.000	0.000
20	A	37	VAL	0	-0.019	-0.001	7.931	1.263	1.263	0.000	0.000	0.000	0.000
21	A	38	ARG	1	0.926	0.970	8.070	28.315	28.315	0.000	0.000	0.000	0.000
22	A	39	THR	0	-0.031	-0.004	11.394	1.363	1.363	0.000	0.000	0.000	0.000
23	A	40	GLU	-1	-0.873	-0.942	14.997	-14.251	-14.251	0.000	0.000	0.000	0.000
24	A	41	SER	0	-0.030	-0.039	17.705	-0.100	-0.100	0.000	0.000	0.000	0.000
25	A	42	PHE	0	0.034	0.028	10.609	0.050	0.050	0.000	0.000	0.000	0.000
26	A	43	GLN	0	-0.018	-0.018	10.646	0.662	0.662	0.000	0.000	0.000	0.000
27	A	44	ARG	1	0.909	0.961	14.769	14.948	14.948	0.000	0.000	0.000	0.000
28	A	45	SER	0	-0.032	-0.029	17.556	0.301	0.301	0.000	0.000	0.000	0.000
29	A	46	LEU	0	0.016	0.009	10.080	0.303	0.303	0.000	0.000	0.000	0.000
30	A	47	ALA	0	-0.007	-0.001	14.677	0.121	0.121	0.000	0.000	0.000	0.000
31	A	48	ARG	1	0.915	0.961	16.441	12.442	12.442	0.000	0.000	0.000	0.000
32	A	49	VAL	0	0.065	0.049	14.404	0.714	0.714	0.000	0.000	0.000	0.000
33	A	50	THR	0	0.065	0.038	17.617	0.389	0.389	0.000	0.000	0.000	0.000
34	A	51	SER	0	-0.104	-0.056	19.560	0.589	0.589	0.000	0.000	0.000	0.000
35	A	52	GLY	0	0.075	0.029	21.103	0.496	0.496	0.000	0.000	0.000	0.000
36	A	53	LYS	1	0.839	0.927	21.489	10.999	10.999	0.000	0.000	0.000	0.000
37	A	54	PRO	0	-0.006	-0.001	19.374	-0.360	-0.360	0.000	0.000	0.000	0.000
38	A	55	VAL	0	0.048	0.032	13.895	0.121	0.121	0.000	0.000	0.000	0.000
39	A	56	VAL	0	-0.064	-0.044	17.172	0.417	0.417	0.000	0.000	0.000	0.000
40	A	57	LEU	0	0.008	0.007	15.873	-0.656	-0.656	0.000	0.000	0.000	0.000
41	A	58	ASP	-1	-0.799	-0.907	18.559	-11.773	-11.773	0.000	0.000	0.000	0.000
42	A	59	LEU	0	-0.009	-0.024	18.924	-0.516	-0.516	0.000	0.000	0.000	0.000
43	A	60	ARG	1	0.884	0.942	20.754	11.288	11.288	0.000	0.000	0.000	0.000
44	A	61	GLU	-1	-0.823	-0.890	18.473	-14.823	-14.823	0.000	0.000	0.000	0.000
45	A	62	LEU	0	-0.074	-0.033	14.432	-1.016	-1.016	0.000	0.000	0.000	0.000
46	A	63	ASP	-1	-0.796	-0.906	17.509	-14.349	-14.349	0.000	0.000	0.000	0.000
47	A	64	SER	0	0.023	0.011	19.349	0.016	0.016	0.000	0.000	0.000	0.000
48	A	65	ASP	-1	-0.858	-0.922	21.202	-12.587	-12.587	0.000	0.000	0.000	0.000
49	A	66	LEU	0	-0.084	-0.041	14.106	-0.288	-0.288	0.000	0.000	0.000	0.000
50	A	67	ALA	0	-0.002	-0.003	18.418	-0.205	-0.205	0.000	0.000	0.000	0.000
51	A	68	SER	0	0.011	0.002	20.375	0.249	0.249	0.000	0.000	0.000	0.000
52	A	69	TRP	0	0.014	0.009	16.177	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	70	ILE	0	0.004	-0.007	15.421	-0.151	-0.151	0.000	0.000	0.000	0.000
54	A	71	ALA	0	0.009	0.015	19.139	0.072	0.072	0.000	0.000	0.000	0.000
55	A	72	THR	0	-0.019	-0.022	22.761	0.458	0.458	0.000	0.000	0.000	0.000
56	A	73	HIS	1	0.841	0.924	19.217	15.041	15.041	0.000	0.000	0.000	0.000
57	A	74	ALA	0	0.095	0.059	19.147	-0.848	-0.848	0.000	0.000	0.000	0.000
58	A	75	ARG	1	0.951	0.982	18.758	13.505	13.505	0.000	0.000	0.000	0.000
59	A	76	LEU	0	-0.057	-0.029	16.072	0.024	0.024	0.000	0.000	0.000	0.000
60	A	77	VAL	0	0.018	0.008	14.431	-0.994	-0.994	0.000	0.000	0.000	0.000
61	A	78	GLU	-1	-0.787	-0.856	14.007	-15.216	-15.216	0.000	0.000	0.000	0.000
62	A	79	PRO	0	-0.018	-0.006	14.287	-0.222	-0.222	0.000	0.000	0.000	0.000
63	A	80	ALA	0	0.024	0.025	10.254	-0.654	-0.654	0.000	0.000	0.000	0.000
64	A	81	LEU	0	-0.017	-0.016	9.667	-1.276	-1.276	0.000	0.000	0.000	0.000
65	A	82	ARG	1	0.841	0.880	11.254	14.826	14.826	0.000	0.000	0.000	0.000
66	A	83	GLU	-1	-0.805	-0.864	7.320	-21.740	-21.740	0.000	0.000	0.000	0.000
67	A	84	LEU	0	-0.032	-0.026	5.343	-0.904	-0.904	0.000	0.000	0.000	0.000
68	A	85	VAL	0	0.000	-0.012	7.844	0.113	0.113	0.000	0.000	0.000	0.000
69	A	86	ARG	1	0.889	0.954	10.294	18.067	18.067	0.000	0.000	0.000	0.000
70	A	87	THR	0	-0.061	-0.034	5.029	-0.293	-0.293	0.000	0.000	0.000	0.000
71	A	88	VAL	0	-0.051	-0.021	8.275	0.120	0.120	0.000	0.000	0.000	0.000
72	A	89	ALA	0	-0.008	-0.007	10.389	0.727	0.727	0.000	0.000	0.000	0.000
73	A	90	PRO	0	-0.038	-0.009	11.814	0.394	0.394	0.000	0.000	0.000	0.000
74	A	91	ASP	-1	-0.926	-0.951	14.177	-13.569	-13.569	0.000	0.000	0.000	0.000
75	A	92	VAL	0	-0.036	-0.014	17.010	0.712	0.712	0.000	0.000	0.000	0.000
76	A	93	GLU	-1	-0.895	-0.957	17.137	-12.234	-12.234	0.000	0.000	0.000	0.000
77	A	94	PRO	0	-0.008	-0.008	14.299	0.004	0.004	0.000	0.000	0.000	0.000
78	A	95	ARG	1	0.839	0.922	16.432	12.219	12.219	0.000	0.000	0.000	0.000
79	A	96	VAL	0	0.034	0.018	14.991	-0.363	-0.363	0.000	0.000	0.000	0.000
80	A	97	ARG	1	0.849	0.930	18.107	12.776	12.776	0.000	0.000	0.000	0.000
81	A	98	PHE	0	0.057	0.024	17.821	-0.642	-0.642	0.000	0.000	0.000	0.000
82	A	99	ARG	1	0.846	0.899	21.975	12.211	12.211	0.000	0.000	0.000	0.000
83	A	100	GLY	0	0.050	0.018	23.385	-0.403	-0.403	0.000	0.000	0.000	0.000
84	A	101	LEU	0	0.014	0.017	24.877	-0.290	-0.290	0.000	0.000	0.000	0.000
85	A	102	PRO	0	0.060	0.031	24.323	0.469	0.469	0.000	0.000	0.000	0.000
86	A	103	HIS	0	0.077	0.028	27.209	-0.137	-0.137	0.000	0.000	0.000	0.000
87	A	104	ARG	1	0.992	1.003	27.339	11.006	11.006	0.000	0.000	0.000	0.000
88	A	105	PHE	0	-0.055	-0.027	25.539	0.045	0.045	0.000	0.000	0.000	0.000
89	A	106	ARG	1	0.871	0.922	28.697	10.055	10.055	0.000	0.000	0.000	0.000
90	A	107	ARG	1	0.771	0.866	32.343	8.695	8.695	0.000	0.000	0.000	0.000
91	A	108	VAL	0	0.005	0.007	32.092	0.144	0.144	0.000	0.000	0.000	0.000
92	A	109	GLU	-1	-0.811	-0.898	35.327	-7.463	-7.463	0.000	0.000	0.000	0.000
93	A	110	ARG	1	0.840	0.925	37.076	7.654	7.654	0.000	0.000	0.000	0.000
94	A	111	ILE	0	0.027	0.000	32.817	-0.287	-0.287	0.000	0.000	0.000	0.000
95	A	112	ARG	1	0.950	0.981	32.584	8.089	8.089	0.000	0.000	0.000	0.000
96	A	113	PRO	0	-0.017	-0.020	32.734	-0.219	-0.219	0.000	0.000	0.000	0.000
97	A	114	MET	0	-0.050	-0.008	29.117	-0.293	-0.293	0.000	0.000	0.000	0.000
98	A	115	ASP	-1	-0.775	-0.894	28.380	-10.805	-10.805	0.000	0.000	0.000	0.000
99	A	116	GLY	0	-0.064	-0.035	24.406	-0.299	-0.299	0.000	0.000	0.000	0.000
100	A	117	ALA	0	-0.005	-0.001	23.284	-0.686	-0.686	0.000	0.000	0.000	0.000
101	A	118	LEU	0	-0.075	-0.041	22.370	0.231	0.231	0.000	0.000	0.000	0.000
102	A	119	ILE	0	-0.002	-0.008	24.990	0.046	0.046	0.000	0.000	0.000	0.000
103	A	120	SER	0	-0.065	-0.042	28.568	-0.112	-0.112	0.000	0.000	0.000	0.000
104	A	121	ILE	0	0.006	0.013	31.137	0.081	0.081	0.000	0.000	0.000	0.000
105	A	122	GLU	-1	-0.789	-0.907	34.506	-8.072	-8.072	0.000	0.000	0.000	0.000
106	A	123	GLY	0	0.044	0.035	37.502	0.095	0.095	0.000	0.000	0.000	0.000
107	A	124	VAL	0	0.023	0.026	40.503	-0.082	-0.082	0.000	0.000	0.000	0.000
108	A	125	VAL	0	-0.049	-0.017	38.962	-0.060	-0.060	0.000	0.000	0.000	0.000
109	A	126	ARG	1	0.907	0.944	41.595	6.719	6.719	0.000	0.000	0.000	0.000
110	A	127	GLU	-1	-0.865	-0.921	42.048	-6.720	-6.720	0.000	0.000	0.000	0.000
111	A	128	VAL	0	-0.019	-0.013	39.028	-0.250	-0.250	0.000	0.000	0.000	0.000
112	A	129	ARG	1	0.972	0.987	36.790	7.835	7.835	0.000	0.000	0.000	0.000
113	A	130	GLY	0	0.016	0.004	37.681	-0.295	-0.295	0.000	0.000	0.000	0.000
114	A	131	ALA	0	0.056	0.036	37.826	0.176	0.176	0.000	0.000	0.000	0.000
115	A	132	GLU	-1	-0.937	-0.943	35.000	-7.903	-7.903	0.000	0.000	0.000	0.000
116	A	133	ARG	1	0.859	0.929	28.444	9.032	9.032	0.000	0.000	0.000	0.000
117	A	134	LEU	0	0.001	-0.002	35.516	0.062	0.062	0.000	0.000	0.000	0.000
118	A	135	GLU	-1	-0.884	-0.939	33.038	-8.747	-8.747	0.000	0.000	0.000	0.000
119	A	136	HIS	0	-0.067	-0.044	33.128	-0.403	-0.403	0.000	0.000	0.000	0.000
120	A	137	ALA	0	0.026	0.020	35.544	0.198	0.198	0.000	0.000	0.000	0.000
121	A	138	ILE	0	-0.034	-0.003	36.948	-0.179	-0.179	0.000	0.000	0.000	0.000
122	A	139	VAL	0	-0.015	-0.020	36.762	0.128	0.128	0.000	0.000	0.000	0.000
123	A	140	ASP	-1	-0.777	-0.875	39.547	-6.953	-6.953	0.000	0.000	0.000	0.000
124	A	141	THR	0	-0.049	-0.039	37.509	0.041	0.041	0.000	0.000	0.000	0.000
125	A	142	GLY	0	0.043	0.040	40.809	-0.066	-0.066	0.000	0.000	0.000	0.000
126	A	143	SER	0	-0.010	-0.013	42.741	0.221	0.221	0.000	0.000	0.000	0.000
127	A	144	GLU	-1	-0.872	-0.943	37.879	-8.057	-8.057	0.000	0.000	0.000	0.000
128	A	145	LEU	0	-0.001	0.010	41.318	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	146	VAL	0	-0.020	-0.010	34.755	-0.124	-0.124	0.000	0.000	0.000	0.000
130	A	147	ALA	0	0.012	0.020	35.419	0.078	0.078	0.000	0.000	0.000	0.000
131	A	148	VAL	0	-0.012	-0.017	31.767	-0.312	-0.312	0.000	0.000	0.000	0.000
132	A	149	ARG	1	0.860	0.920	27.708	10.080	10.080	0.000	0.000	0.000	0.000
133	A	150	LEU	0	0.046	0.008	29.740	-0.331	-0.331	0.000	0.000	0.000	0.000
134	A	151	HIS	0	-0.077	-0.038	26.102	-0.119	-0.119	0.000	0.000	0.000	0.000
135	A	152	GLY	0	0.039	0.020	27.652	-0.231	-0.231	0.000	0.000	0.000	0.000
136	A	153	HIS	1	0.765	0.880	26.121	10.292	10.292	0.000	0.000	0.000	0.000
137	A	154	ARG	1	0.989	0.988	31.241	7.853	7.853	0.000	0.000	0.000	0.000
138	A	155	LEU	0	-0.013	-0.007	34.960	-0.095	-0.095	0.000	0.000	0.000	0.000
139	A	156	GLY	0	0.029	0.010	37.828	0.027	0.027	0.000	0.000	0.000	0.000
140	A	157	PRO	0	0.022	0.009	41.312	-0.088	-0.088	0.000	0.000	0.000	0.000
141	A	158	GLY	0	0.080	0.038	43.941	0.093	0.093	0.000	0.000	0.000	0.000
142	A	159	LEU	0	-0.071	-0.023	39.237	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	160	ARG	1	0.925	0.960	41.216	7.280	7.280	0.000	0.000	0.000	0.000
144	A	161	VAL	0	-0.036	-0.026	36.229	-0.106	-0.106	0.000	0.000	0.000	0.000
145	A	162	GLU	-1	-0.760	-0.854	32.899	-9.063	-9.063	0.000	0.000	0.000	0.000
146	A	163	ILE	0	-0.056	-0.024	30.550	-0.143	-0.143	0.000	0.000	0.000	0.000
147	A	164	LEU	0	0.017	0.010	25.079	-0.081	-0.081	0.000	0.000	0.000	0.000
148	A	165	GLY	0	0.057	0.008	25.941	0.030	0.030	0.000	0.000	0.000	0.000
149	A	166	ILE	0	-0.037	-0.011	20.869	-0.246	-0.246	0.000	0.000	0.000	0.000
150	A	167	VAL	0	-0.018	0.014	25.252	0.248	0.248	0.000	0.000	0.000	0.000
151	A	168	ARG	1	0.878	0.920	20.589	11.924	11.924	0.000	0.000	0.000	0.000
152	A	169	SER	0	-0.002	-0.019	27.646	0.266	0.266	0.000	0.000	0.000	0.000
153	A	170	ALA	0	-0.048	-0.023	30.813	0.231	0.231	0.000	0.000	0.000	0.000
154	A	171	THR	0	-0.011	0.010	30.742	0.327	0.327	0.000	0.000	0.000	0.000
155	A	172	LEU	0	0.003	0.024	28.500	-0.391	-0.391	0.000	0.000	0.000	0.000
156	A	173	ASP	-1	-0.762	-0.839	25.531	-10.511	-10.511	0.000	0.000	0.000	0.000
157	A	174	ALA	0	0.010	0.008	26.358	-0.352	-0.352	0.000	0.000	0.000	0.000
158	A	175	LEU	0	-0.052	-0.044	21.934	-0.244	-0.244	0.000	0.000	0.000	0.000
159	A	176	GLU	-1	-0.851	-0.923	25.451	-11.212	-11.212	0.000	0.000	0.000	0.000
160	A	177	VAL	0	0.020	0.012	28.214	0.039	0.039	0.000	0.000	0.000	0.000
161	A	178	HIS	0	-0.056	-0.029	29.381	0.208	0.208	0.000	0.000	0.000	0.000
162	A	179	LYS	1	0.979	0.981	34.257	7.458	7.458	0.000	0.000	0.000	0.000
163	A	180	LYS	1	0.862	0.935	35.674	8.306	8.306	0.000	0.000	0.000	0.000
164	A	181	ASP	-1	-0.833	-0.904	40.329	-6.895	-6.895	0.000	0.000	0.000	0.000
165	A	182	PRO	0	-0.051	-0.030	43.900	-0.115	-0.115	0.000	0.000	0.000	0.000
166	A	183	ILE	0	0.065	0.035	46.210	0.002	0.002	0.000	0.000	0.000	0.000
167	A	184	PRO	0	-0.040	-0.031	44.370	-0.144	-0.144	0.000	0.000	0.000	0.000
168	A	185	GLU	-1	-0.893	-0.933	40.962	-7.523	-7.523	0.000	0.000	0.000	0.000
169	A	186	VAL	0	-0.018	-0.008	44.333	-0.101	-0.101	0.000	0.000	0.000	0.000
170	A	187	HIS	0	-0.054	-0.046	41.656	0.116	0.116	0.000	0.000	0.000	0.000
171	A	188	PRO	0	-0.013	0.021	44.579	-0.120	-0.120	0.000	0.000	0.000	0.000
172	A	189	ASP	-1	-0.881	-0.938	45.288	-6.685	-6.685	0.000	0.000	0.000	0.000
173	A	190	PRO	0	-0.001	-0.030	46.064	0.113	0.113	0.000	0.000	0.000	0.000
174	A	191	ALA	0	0.008	0.015	49.296	0.129	0.129	0.000	0.000	0.000	0.000
175	A	192	GLU	-1	-0.721	-0.815	48.802	-6.323	-6.323	0.000	0.000	0.000	0.000
176	A	193	LEU	0	-0.045	-0.029	49.616	0.096	0.096	0.000	0.000	0.000	0.000
177	A	194	GLU	-1	-0.906	-0.950	51.989	-5.467	-5.467	0.000	0.000	0.000	0.000
178	A	195	GLU	-1	-0.936	-0.967	54.271	-5.633	-5.633	0.000	0.000	0.000	0.000
179	A	196	PHE	0	-0.075	-0.051	50.773	0.091	0.091	0.000	0.000	0.000	0.000
180	A	197	ARG	1	0.887	0.943	56.055	5.460	5.460	0.000	0.000	0.000	0.000
181	A	198	GLU	-1	-0.817	-0.906	57.920	-5.080	-5.080	0.000	0.000	0.000	0.000
182	A	199	LEU	0	-0.111	-0.052	58.538	0.109	0.109	0.000	0.000	0.000	0.000
183	A	200	ALA	0	-0.017	-0.023	59.317	0.084	0.084	0.000	0.000	0.000	0.000
184	A	201	ASP	-1	-0.875	-0.924	61.335	-5.058	-5.058	0.000	0.000	0.000	0.000
185	A	202	LYS	1	0.767	0.888	62.403	5.149	5.149	0.000	0.000	0.000	0.000
186	A	203	ASP	-1	-0.760	-0.845	66.183	-4.569	-4.569	0.000	0.000	0.000	0.000
187	A	204	PRO	0	0.008	0.004	62.541	0.010	0.010	0.000	0.000	0.000	0.000
188	A	205	LEU	0	0.059	0.019	64.449	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	206	THR	0	-0.036	-0.057	66.590	0.014	0.014	0.000	0.000	0.000	0.000
190	A	207	THR	0	-0.083	-0.049	63.355	0.008	0.008	0.000	0.000	0.000	0.000
191	A	208	PHE	0	-0.004	-0.015	58.372	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	209	ALA	0	-0.002	0.013	64.258	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	210	ARG	1	0.818	0.869	67.653	4.462	4.462	0.000	0.000	0.000	0.000
194	A	211	ALA	0	-0.038	-0.005	63.039	0.005	0.005	0.000	0.000	0.000	0.000
195	A	212	ILE	0	-0.010	0.005	63.262	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	213	ALA	0	0.007	-0.002	65.710	0.011	0.011	0.000	0.000	0.000	0.000
197	A	214	PRO	0	0.021	0.020	68.309	0.069	0.069	0.000	0.000	0.000	0.000
198	A	215	LEU	0	-0.040	-0.010	71.059	0.069	0.069	0.000	0.000	0.000	0.000
199	A	216	PRO	0	0.022	-0.003	74.279	0.007	0.007	0.000	0.000	0.000	0.000
200	A	217	GLY	0	-0.010	-0.011	77.590	0.012	0.012	0.000	0.000	0.000	0.000
201	A	218	ALA	0	-0.019	0.000	73.016	0.013	0.013	0.000	0.000	0.000	0.000
202	A	219	GLU	-1	-0.787	-0.863	72.825	-4.440	-4.440	0.000	0.000	0.000	0.000
203	A	220	GLH	0	0.015	-0.025	72.498	-0.079	-0.079	0.000	0.000	0.000	0.000
204	A	221	VAL	0	0.040	0.026	70.139	-0.050	-0.050	0.000	0.000	0.000	0.000
205	A	222	GLY	0	0.038	0.017	68.588	-0.071	-0.071	0.000	0.000	0.000	0.000
206	A	223	LYS	1	0.888	0.935	67.550	4.257	4.257	0.000	0.000	0.000	0.000
207	A	224	MET	0	-0.014	0.008	67.511	-0.072	-0.072	0.000	0.000	0.000	0.000
208	A	225	LEU	0	0.016	0.011	64.797	-0.072	-0.072	0.000	0.000	0.000	0.000
209	A	226	ALA	0	-0.003	-0.005	63.353	-0.102	-0.102	0.000	0.000	0.000	0.000
210	A	227	LEU	0	0.008	-0.006	62.521	-0.104	-0.104	0.000	0.000	0.000	0.000
211	A	228	GLN	0	-0.019	-0.022	61.222	-0.049	-0.049	0.000	0.000	0.000	0.000
212	A	229	LEU	0	0.012	0.021	57.870	-0.113	-0.113	0.000	0.000	0.000	0.000
213	A	230	PHE	0	0.021	0.008	57.773	-0.132	-0.132	0.000	0.000	0.000	0.000
214	A	231	SER	0	-0.024	-0.013	59.033	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	232	CYS	0	-0.063	-0.016	54.554	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	233	VAL	0	0.029	0.021	53.095	-0.142	-0.142	0.000	0.000	0.000	0.000
217	A	234	GLY	0	-0.015	-0.023	51.173	0.031	0.031	0.000	0.000	0.000	0.000
218	A	235	LYS	1	0.802	0.887	52.123	5.389	5.389	0.000	0.000	0.000	0.000
219	A	236	ASN	0	-0.001	-0.021	54.740	0.014	0.014	0.000	0.000	0.000	0.000
220	A	237	SER	0	0.023	0.013	56.804	0.011	0.011	0.000	0.000	0.000	0.000
221	A	238	GLU	-1	-0.791	-0.882	57.440	-5.187	-5.187	0.000	0.000	0.000	0.000
222	A	239	ARG	1	0.858	0.950	55.154	5.546	5.546	0.000	0.000	0.000	0.000
223	A	240	LEU	0	0.017	0.022	59.788	0.064	0.064	0.000	0.000	0.000	0.000
224	A	241	HIS	0	0.000	0.012	59.869	-0.091	-0.091	0.000	0.000	0.000	0.000
225	A	242	VAL	0	-0.007	-0.007	64.260	0.081	0.081	0.000	0.000	0.000	0.000
226	A	243	LEU	0	-0.013	0.008	66.325	-0.052	-0.052	0.000	0.000	0.000	0.000
227	A	244	LEU	0	-0.005	-0.006	67.424	0.066	0.066	0.000	0.000	0.000	0.000
228	A	245	ALA	0	0.039	0.015	70.485	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	246	GLY	0	0.028	-0.005	73.655	0.051	0.051	0.000	0.000	0.000	0.000
230	A	247	TYR	0	0.009	0.007	74.353	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	248	PRO	0	0.046	0.018	71.547	-0.051	-0.051	0.000	0.000	0.000	0.000
232	A	249	VAL	0	-0.015	-0.003	70.286	-0.058	-0.058	0.000	0.000	0.000	0.000
233	A	250	VAL	0	0.020	0.005	69.846	-0.056	-0.056	0.000	0.000	0.000	0.000
234	A	251	CYS	0	0.004	0.013	69.283	-0.041	-0.041	0.000	0.000	0.000	0.000
235	A	252	SER	0	-0.020	-0.046	66.080	-0.046	-0.046	0.000	0.000	0.000	0.000
236	A	253	GLU	-1	-1.000	-0.995	64.985	-4.865	-4.865	0.000	0.000	0.000	0.000
237	A	254	ILE	0	0.060	0.032	64.955	-0.072	-0.072	0.000	0.000	0.000	0.000
238	A	255	LEU	0	-0.033	-0.017	62.711	-0.093	-0.093	0.000	0.000	0.000	0.000
239	A	256	HIS	0	-0.026	-0.016	60.556	-0.148	-0.148	0.000	0.000	0.000	0.000
240	A	257	HIS	0	0.021	0.039	59.982	-0.179	-0.179	0.000	0.000	0.000	0.000
241	A	258	VAL	0	0.007	-0.008	59.622	-0.099	-0.099	0.000	0.000	0.000	0.000
242	A	259	LEU	0	-0.040	-0.033	55.645	-0.114	-0.114	0.000	0.000	0.000	0.000
243	A	260	ASP	-1	-0.948	-0.945	55.625	-5.652	-5.652	0.000	0.000	0.000	0.000
244	A	261	HIS	0	-0.103	-0.059	55.620	-0.173	-0.173	0.000	0.000	0.000	0.000
245	A	262	LEU	0	-0.041	-0.028	56.825	-0.043	-0.043	0.000	0.000	0.000	0.000
246	A	263	ALA	0	0.018	0.021	55.403	-0.056	-0.056	0.000	0.000	0.000	0.000
247	A	264	PRO	0	-0.022	-0.003	51.330	-0.097	-0.097	0.000	0.000	0.000	0.000
248	A	265	ARG	1	0.803	0.882	46.215	6.280	6.280	0.000	0.000	0.000	0.000
249	A	266	GLY	0	0.035	0.019	51.270	0.117	0.117	0.000	0.000	0.000	0.000
250	A	267	VAL	0	-0.074	-0.030	51.964	-0.109	-0.109	0.000	0.000	0.000	0.000
251	A	268	TYR	0	0.024	-0.016	54.582	0.052	0.052	0.000	0.000	0.000	0.000
252	A	269	VAL	0	-0.056	-0.026	57.019	-0.079	-0.079	0.000	0.000	0.000	0.000
253	A	270	ASP	-1	-0.734	-0.831	59.514	-4.741	-4.741	0.000	0.000	0.000	0.000
254	A	271	LEU	0	0.021	0.005	62.208	-0.053	-0.053	0.000	0.000	0.000	0.000
255	A	272	ARG	1	0.850	0.909	63.603	4.631	4.631	0.000	0.000	0.000	0.000
256	A	273	ARG	1	0.806	0.913	61.522	4.904	4.904	0.000	0.000	0.000	0.000
257	A	274	THR	0	-0.046	-0.019	57.990	-0.128	-0.128	0.000	0.000	0.000	0.000
258	A	275	GLU	-1	-0.859	-0.925	58.095	-4.924	-4.924	0.000	0.000	0.000	0.000
259	A	276	LEU	0	0.037	0.021	58.427	-0.081	-0.081	0.000	0.000	0.000	0.000
260	A	277	THR	0	-0.028	-0.028	54.048	-0.047	-0.047	0.000	0.000	0.000	0.000
261	A	278	ASP	-1	-0.897	-0.933	53.790	-5.625	-5.625	0.000	0.000	0.000	0.000
262	A	279	LEU	0	-0.021	0.003	54.816	-0.080	-0.080	0.000	0.000	0.000	0.000
263	A	280	THR	0	0.008	-0.004	54.632	-0.064	-0.064	0.000	0.000	0.000	0.000
264	A	281	ALA	0	0.005	-0.011	49.845	-0.139	-0.139	0.000	0.000	0.000	0.000
265	A	282	VAL	0	0.003	0.005	49.462	0.113	0.113	0.000	0.000	0.000	0.000
266	A	283	LEU	0	0.031	0.022	46.844	-0.175	-0.175	0.000	0.000	0.000	0.000
267	A	284	LYS	1	0.870	0.940	47.602	5.921	5.921	0.000	0.000	0.000	0.000
268	A	285	GLU	-1	-0.837	-0.931	46.845	-6.393	-6.393	0.000	0.000	0.000	0.000
269	A	286	ASP	-1	-0.864	-0.933	45.888	-6.366	-6.366	0.000	0.000	0.000	0.000
270	A	287	ARG	1	0.761	0.868	41.685	6.639	6.639	0.000	0.000	0.000	0.000
271	A	288	GLY	0	-0.001	0.002	41.664	-0.212	-0.212	0.000	0.000	0.000	0.000
272	A	289	TRP	0	0.037	0.023	39.391	0.098	0.098	0.000	0.000	0.000	0.000
273	A	290	ALA	0	-0.025	-0.033	42.206	-0.217	-0.217	0.000	0.000	0.000	0.000
274	A	291	LEU	0	0.008	0.015	43.656	0.133	0.133	0.000	0.000	0.000	0.000
275	A	292	ARG	1	0.871	0.912	44.504	6.352	6.352	0.000	0.000	0.000	0.000
276	A	293	ALA	0	-0.004	-0.006	46.591	0.119	0.119	0.000	0.000	0.000	0.000
277	A	294	GLY	0	0.057	0.033	48.361	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	295	ALA	0	0.001	-0.025	51.416	-0.089	-0.089	0.000	0.000	0.000	0.000
279	A	296	ALA	0	0.063	0.027	53.183	-0.052	-0.052	0.000	0.000	0.000	0.000
280	A	297	VAL	0	-0.009	0.004	47.948	-0.064	-0.064	0.000	0.000	0.000	0.000
281	A	298	LEU	0	-0.067	-0.049	46.811	-0.164	-0.164	0.000	0.000	0.000	0.000
282	A	299	ALA	0	0.015	0.026	49.531	-0.098	-0.098	0.000	0.000	0.000	0.000
283	A	300	ASP	-1	-0.774	-0.845	48.207	-6.233	-6.233	0.000	0.000	0.000	0.000
284	A	301	GLY	0	-0.041	-0.036	49.683	-0.128	-0.128	0.000	0.000	0.000	0.000
285	A	302	GLY	0	0.001	-0.001	51.317	-0.027	-0.027	0.000	0.000	0.000	0.000
286	A	303	ILE	0	0.003	0.009	53.593	0.071	0.071	0.000	0.000	0.000	0.000
287	A	304	LEU	0	-0.025	-0.018	55.672	-0.096	-0.096	0.000	0.000	0.000	0.000
288	A	305	ALA	0	0.012	0.012	57.620	0.090	0.090	0.000	0.000	0.000	0.000
289	A	306	VAL	0	-0.029	-0.029	60.287	-0.046	-0.046	0.000	0.000	0.000	0.000
290	A	307	ASP	-1	-0.703	-0.826	62.491	-4.704	-4.704	0.000	0.000	0.000	0.000
291	A	308	HIS	0	-0.075	-0.038	65.062	-0.054	-0.054	0.000	0.000	0.000	0.000
292	A	309	LEU	0	-0.006	-0.006	66.065	-0.019	-0.019	0.000	0.000	0.000	0.000
293	A	310	GLU	-1	-0.774	-0.909	68.374	-4.430	-4.430	0.000	0.000	0.000	0.000
294	A	311	GLY	0	0.019	0.012	70.926	-0.028	-0.028	0.000	0.000	0.000	0.000
295	A	312	ALA	0	-0.018	-0.001	67.183	-0.035	-0.035	0.000	0.000	0.000	0.000
296	A	313	PRO	0	0.012	0.002	66.360	0.046	0.046	0.000	0.000	0.000	0.000
297	A	314	GLU	-1	-0.847	-0.923	66.888	-4.412	-4.412	0.000	0.000	0.000	0.000
298	A	315	PRO	0	-0.014	-0.007	63.262	-0.042	-0.042	0.000	0.000	0.000	0.000
299	A	316	HIS	0	0.011	-0.016	62.344	-0.043	-0.043	0.000	0.000	0.000	0.000
300	A	317	ARG	1	0.782	0.891	63.053	4.358	4.358	0.000	0.000	0.000	0.000
301	A	318	TRP	0	0.026	0.007	63.433	-0.058	-0.058	0.000	0.000	0.000	0.000
302	A	319	ALA	0	-0.025	-0.002	58.995	-0.056	-0.056	0.000	0.000	0.000	0.000
303	A	320	LEU	0	-0.018	-0.014	59.751	-0.080	-0.080	0.000	0.000	0.000	0.000
304	A	321	MET	0	0.044	0.026	61.508	-0.044	-0.044	0.000	0.000	0.000	0.000
305	A	322	GLU	-1	-0.828	-0.876	56.174	-5.435	-5.435	0.000	0.000	0.000	0.000
306	A	323	ALA	0	-0.003	-0.010	57.129	-0.061	-0.061	0.000	0.000	0.000	0.000
307	A	324	MET	0	-0.059	-0.025	58.085	-0.062	-0.062	0.000	0.000	0.000	0.000
308	A	325	ASP	-1	-0.830	-0.896	60.915	-4.838	-4.838	0.000	0.000	0.000	0.000
309	A	326	LYS	1	0.814	0.893	57.756	4.966	4.966	0.000	0.000	0.000	0.000
310	A	327	GLY	0	0.003	0.027	55.267	-0.096	-0.096	0.000	0.000	0.000	0.000
311	A	328	THR	0	-0.103	-0.074	52.279	-0.154	-0.154	0.000	0.000	0.000	0.000
312	A	329	VAL	0	-0.003	0.009	52.438	0.084	0.084	0.000	0.000	0.000	0.000
313	A	330	THR	0	-0.041	-0.033	52.742	-0.154	-0.154	0.000	0.000	0.000	0.000
314	A	331	VAL	0	-0.032	-0.011	50.772	0.087	0.087	0.000	0.000	0.000	0.000
315	A	332	ASP	-1	-0.874	-0.945	51.745	-5.694	-5.694	0.000	0.000	0.000	0.000
316	A	333	GLY	0	-0.037	-0.018	51.742	-0.071	-0.071	0.000	0.000	0.000	0.000
317	A	334	ILE	0	-0.068	-0.030	46.708	-0.104	-0.104	0.000	0.000	0.000	0.000
318	A	335	ALA	0	0.032	0.026	49.949	0.059	0.059	0.000	0.000	0.000	0.000
319	A	336	LEU	0	-0.076	-0.046	46.454	-0.190	-0.190	0.000	0.000	0.000	0.000
320	A	337	ASN	0	-0.064	-0.037	46.514	0.166	0.166	0.000	0.000	0.000	0.000
321	A	338	ALA	0	0.029	-0.001	49.802	-0.079	-0.079	0.000	0.000	0.000	0.000
322	A	339	ARG	1	0.766	0.856	46.823	6.375	6.375	0.000	0.000	0.000	0.000
323	A	340	CYS	0	-0.053	-0.015	53.646	-0.033	-0.033	0.000	0.000	0.000	0.000
324	A	341	ALA	0	0.051	0.026	55.637	0.068	0.068	0.000	0.000	0.000	0.000
325	A	342	VAL	0	0.009	-0.011	58.914	-0.046	-0.046	0.000	0.000	0.000	0.000
326	A	343	LEU	0	0.003	0.015	61.196	0.074	0.074	0.000	0.000	0.000	0.000
327	A	344	ALA	0	0.017	0.012	63.190	-0.041	-0.041	0.000	0.000	0.000	0.000
328	A	345	ALA	0	0.009	0.008	65.505	0.042	0.042	0.000	0.000	0.000	0.000
329	A	346	ILE	0	-0.021	0.001	68.365	-0.022	-0.022	0.000	0.000	0.000	0.000
330	A	347	ASN	0	-0.012	-0.017	71.474	0.030	0.030	0.000	0.000	0.000	0.000
331	A	348	PRO	0	-0.007	0.014	74.402	0.022	0.022	0.000	0.000	0.000	0.000
332	A	349	GLY	0	0.029	0.002	77.645	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	350	GLU	-1	-0.932	-0.953	80.939	-3.769	-3.769	0.000	0.000	0.000	0.000
334	A	351	GLN	0	0.041	-0.004	84.162	-0.057	-0.057	0.000	0.000	0.000	0.000
335	A	352	TRP	0	-0.094	-0.035	86.471	0.051	0.051	0.000	0.000	0.000	0.000
336	A	353	PRO	0	-0.001	-0.017	85.336	0.029	0.029	0.000	0.000	0.000	0.000
337	A	354	SER	0	-0.026	0.009	87.032	-0.022	-0.022	0.000	0.000	0.000	0.000
338	A	355	ASP	-1	-0.902	-0.950	85.849	-3.591	-3.591	0.000	0.000	0.000	0.000
339	A	356	PRO	0	-0.003	0.002	84.098	-0.019	-0.019	0.000	0.000	0.000	0.000
340	A	357	PRO	0	-0.014	-0.013	80.717	-0.023	-0.023	0.000	0.000	0.000	0.000
341	A	358	ILE	0	0.013	0.001	76.809	-0.039	-0.039	0.000	0.000	0.000	0.000
342	A	359	ALA	0	-0.040	-0.014	79.380	-0.029	-0.029	0.000	0.000	0.000	0.000
343	A	360	ARG	1	0.854	0.924	80.968	3.873	3.873	0.000	0.000	0.000	0.000
344	A	361	ILE	0	-0.050	-0.010	74.542	-0.034	-0.034	0.000	0.000	0.000	0.000
345	A	362	ASP	-1	-0.921	-0.954	76.154	-4.136	-4.136	0.000	0.000	0.000	0.000
346	A	363	LEU	0	-0.021	-0.019	70.915	-0.076	-0.076	0.000	0.000	0.000	0.000
347	A	364	ASP	-1	-0.855	-0.905	72.121	-4.289	-4.289	0.000	0.000	0.000	0.000
348	A	365	GLN	0	0.029	-0.017	73.804	-0.039	-0.039	0.000	0.000	0.000	0.000
349	A	366	ASP	-1	-0.914	-0.945	70.795	-4.411	-4.411	0.000	0.000	0.000	0.000
350	A	367	PHE	0	0.061	0.011	65.675	-0.062	-0.062	0.000	0.000	0.000	0.000
351	A	368	LEU	0	0.015	0.003	69.484	-0.057	-0.057	0.000	0.000	0.000	0.000
352	A	369	SER	0	-0.106	-0.053	71.431	-0.022	-0.022	0.000	0.000	0.000	0.000
353	A	370	HIS	0	0.004	-0.009	65.661	0.022	0.022	0.000	0.000	0.000	0.000
354	A	371	PHE	0	-0.047	-0.020	65.693	-0.093	-0.093	0.000	0.000	0.000	0.000
355	A	372	ASP	-1	-0.777	-0.851	65.590	-4.716	-4.716	0.000	0.000	0.000	0.000
356	A	373	LEU	0	-0.029	-0.020	68.387	0.063	0.063	0.000	0.000	0.000	0.000
357	A	374	ILE	0	-0.004	0.002	70.113	-0.045	-0.045	0.000	0.000	0.000	0.000
358	A	375	ALA	0	0.006	-0.005	71.422	0.048	0.048	0.000	0.000	0.000	0.000
359	A	376	PHE	0	0.031	0.018	73.210	-0.025	-0.025	0.000	0.000	0.000	0.000
360	A	377	LEU	0	0.035	0.011	72.036	0.027	0.027	0.000	0.000	0.000	0.000
361	A	378	GLY	0	-0.056	-0.021	76.281	0.040	0.040	0.000	0.000	0.000	0.000
362	A	379	VAL	0	-0.047	-0.020	79.023	0.076	0.076	0.000	0.000	0.000	0.000
363	A	394	PRO	0	0.053	0.011	59.928	0.023	0.023	0.000	0.000	0.000	0.000
364	A	395	SER	0	-0.023	-0.008	55.624	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	396	TYR	0	0.080	0.023	57.296	-0.033	-0.033	0.000	0.000	0.000	0.000
366	A	397	THR	0	-0.070	-0.028	51.213	-0.052	-0.052	0.000	0.000	0.000	0.000
367	A	398	LEU	0	0.025	0.025	53.277	-0.079	-0.079	0.000	0.000	0.000	0.000
368	A	399	LEU	0	0.022	0.014	55.043	-0.041	-0.041	0.000	0.000	0.000	0.000
369	A	400	ARG	1	0.896	0.941	51.659	5.928	5.928	0.000	0.000	0.000	0.000
370	A	401	ARG	1	0.757	0.821	45.869	6.509	6.509	0.000	0.000	0.000	0.000
371	A	402	TYR	0	0.004	-0.008	51.809	-0.099	-0.099	0.000	0.000	0.000	0.000
372	A	403	LEU	0	0.002	0.018	54.418	-0.014	-0.014	0.000	0.000	0.000	0.000
373	A	404	LEU	0	-0.051	-0.031	48.848	-0.031	-0.031	0.000	0.000	0.000	0.000
374	A	405	TYR	0	-0.026	-0.013	48.802	-0.042	-0.042	0.000	0.000	0.000	0.000
375	A	406	ALA	0	0.047	0.016	51.209	-0.032	-0.032	0.000	0.000	0.000	0.000
376	A	407	ILE	0	-0.053	-0.016	51.603	0.012	0.012	0.000	0.000	0.000	0.000
377	A	408	ARG	1	0.761	0.869	45.583	6.709	6.709	0.000	0.000	0.000	0.000
378	A	409	GLU	-1	-0.866	-0.926	48.285	-6.591	-6.591	0.000	0.000	0.000	0.000
379	A	410	HIS	1	0.825	0.912	51.519	5.776	5.776	0.000	0.000	0.000	0.000
380	A	411	PRO	0	0.021	0.011	51.176	0.110	0.110	0.000	0.000	0.000	0.000
381	A	412	ALA	0	-0.072	-0.058	54.154	0.072	0.072	0.000	0.000	0.000	0.000
382	A	413	PRO	0	0.034	0.040	56.608	0.009	0.009	0.000	0.000	0.000	0.000
383	A	414	GLU	-1	-0.830	-0.918	59.755	-5.151	-5.151	0.000	0.000	0.000	0.000
384	A	415	LEU	0	-0.029	0.003	62.369	0.023	0.023	0.000	0.000	0.000	0.000
385	A	416	THR	0	0.028	0.011	66.000	0.007	0.007	0.000	0.000	0.000	0.000
386	A	417	GLU	-1	-0.808	-0.904	67.716	-4.317	-4.317	0.000	0.000	0.000	0.000
387	A	418	GLU	-1	-0.813	-0.909	70.686	-4.190	-4.190	0.000	0.000	0.000	0.000
388	A	419	ALA	0	0.012	0.032	69.182	0.060	0.060	0.000	0.000	0.000	0.000
389	A	420	ARG	1	0.778	0.861	69.679	4.395	4.395	0.000	0.000	0.000	0.000
390	A	421	LYS	1	0.787	0.878	71.497	4.276	4.276	0.000	0.000	0.000	0.000
391	A	422	ARG	1	0.798	0.891	74.003	4.259	4.259	0.000	0.000	0.000	0.000
392	A	423	LEU	0	-0.008	0.001	69.902	0.045	0.045	0.000	0.000	0.000	0.000
393	A	424	GLU	-1	-0.867	-0.943	73.199	-4.258	-4.258	0.000	0.000	0.000	0.000
394	A	425	HIS	0	-0.007	0.013	76.020	0.012	0.012	0.000	0.000	0.000	0.000
395	A	426	TRP	0	-0.012	-0.007	74.873	0.027	0.027	0.000	0.000	0.000	0.000
396	A	427	TYR	0	-0.004	-0.010	75.848	0.041	0.041	0.000	0.000	0.000	0.000
397	A	428	GLU	-1	-0.959	-0.989	77.947	-3.872	-3.872	0.000	0.000	0.000	0.000
398	A	429	THR	0	-0.017	-0.019	81.044	0.064	0.064	0.000	0.000	0.000	0.000
399	A	430	ARG	1	0.822	0.876	79.637	3.954	3.954	0.000	0.000	0.000	0.000
400	A	431	ARG	1	0.851	0.919	78.738	3.959	3.959	0.000	0.000	0.000	0.000
401	A	432	GLU	-1	-0.959	-0.970	82.623	-3.563	-3.563	0.000	0.000	0.000	0.000
402	A	433	GLU	-1	-0.767	-0.864	85.149	-3.703	-3.703	0.000	0.000	0.000	0.000
403	A	434	VAL	0	-0.046	-0.021	82.375	0.030	0.030	0.000	0.000	0.000	0.000
404	A	435	GLU	-1	-0.974	-0.987	85.442	-3.642	-3.642	0.000	0.000	0.000	0.000
405	A	436	GLU	-1	-0.922	-0.954	87.992	-3.399	-3.399	0.000	0.000	0.000	0.000
406	A	437	ARG	1	0.895	0.919	86.353	3.710	3.710	0.000	0.000	0.000	0.000
407	A	438	LEU	0	-0.037	-0.007	85.837	0.034	0.034	0.000	0.000	0.000	0.000
408	A	439	GLY	0	-0.026	-0.006	90.262	0.038	0.038	0.000	0.000	0.000	0.000
409	A	440	MET	0	-0.113	-0.047	92.729	0.051	0.051	0.000	0.000	0.000	0.000
410	A	441	GLY	0	-0.053	-0.019	93.566	0.033	0.033	0.000	0.000	0.000	0.000
411	A	442	LEU	0	-0.049	-0.029	90.887	0.004	0.004	0.000	0.000	0.000	0.000
412	A	443	PRO	0	-0.022	-0.019	88.022	-0.034	-0.034	0.000	0.000	0.000	0.000
413	A	444	THR	0	0.002	-0.002	84.825	-0.020	-0.020	0.000	0.000	0.000	0.000
414	A	445	LEU	0	0.011	0.008	78.322	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	446	PRO	0	0.006	0.007	78.963	0.006	0.006	0.000	0.000	0.000	0.000
416	A	447	VAL	0	0.060	0.045	77.379	-0.059	-0.059	0.000	0.000	0.000	0.000
417	A	448	THR	0	-0.066	-0.050	74.989	0.011	0.011	0.000	0.000	0.000	0.000
418	A	449	ARG	1	0.908	0.911	67.162	4.505	4.505	0.000	0.000	0.000	0.000
419	A	450	ARG	1	0.937	0.979	70.311	4.264	4.264	0.000	0.000	0.000	0.000
420	A	451	GLN	0	0.101	0.058	70.564	-0.015	-0.015	0.000	0.000	0.000	0.000
421	A	452	LEU	0	0.021	0.022	71.073	-0.024	-0.024	0.000	0.000	0.000	0.000
422	A	453	GLU	-1	-0.839	-0.908	67.115	-4.663	-4.663	0.000	0.000	0.000	0.000
423	A	454	SER	0	-0.008	-0.031	67.334	-0.046	-0.046	0.000	0.000	0.000	0.000
424	A	455	VAL	0	0.017	0.014	68.206	-0.057	-0.057	0.000	0.000	0.000	0.000
425	A	456	GLU	-1	-0.860	-0.922	65.035	-4.845	-4.845	0.000	0.000	0.000	0.000
426	A	457	ARG	1	0.800	0.890	63.196	4.749	4.749	0.000	0.000	0.000	0.000
427	A	458	LEU	0	-0.022	-0.012	64.073	-0.078	-0.078	0.000	0.000	0.000	0.000
428	A	459	ALA	0	0.026	0.019	66.114	-0.033	-0.033	0.000	0.000	0.000	0.000
429	A	460	LYS	1	0.782	0.877	61.455	5.003	5.003	0.000	0.000	0.000	0.000
430	A	461	ALA	0	-0.028	-0.010	61.354	-0.083	-0.083	0.000	0.000	0.000	0.000
431	A	462	HIS	0	-0.001	-0.033	62.181	-0.060	-0.060	0.000	0.000	0.000	0.000
432	A	463	ALA	0	0.004	0.014	62.572	-0.027	-0.027	0.000	0.000	0.000	0.000
433	A	464	ARG	1	0.797	0.876	57.065	5.316	5.316	0.000	0.000	0.000	0.000
434	A	465	MET	0	-0.048	0.009	58.842	-0.055	-0.055	0.000	0.000	0.000	0.000
435	A	466	ARG	1	0.808	0.890	61.096	4.905	4.905	0.000	0.000	0.000	0.000
436	A	467	LEU	0	-0.104	-0.052	55.260	-0.044	-0.044	0.000	0.000	0.000	0.000
437	A	468	SER	0	-0.044	-0.016	58.136	-0.036	-0.036	0.000	0.000	0.000	0.000
438	A	469	ASP	-1	-0.856	-0.925	56.309	-5.693	-5.693	0.000	0.000	0.000	0.000
439	A	470	ASP	-1	-0.920	-0.949	59.399	-5.101	-5.101	0.000	0.000	0.000	0.000
440	A	471	VAL	0	-0.013	-0.024	63.098	0.022	0.022	0.000	0.000	0.000	0.000
441	A	472	GLU	-1	-0.838	-0.921	65.564	-4.643	-4.643	0.000	0.000	0.000	0.000
442	A	473	PRO	0	-0.007	-0.026	68.854	0.016	0.016	0.000	0.000	0.000	0.000
443	A	474	GLU	-1	-0.830	-0.926	70.815	-4.339	-4.339	0.000	0.000	0.000	0.000
444	A	475	ASP	-1	-0.757	-0.818	66.569	-4.813	-4.813	0.000	0.000	0.000	0.000
445	A	476	VAL	0	-0.032	-0.021	69.461	-0.006	-0.006	0.000	0.000	0.000	0.000
446	A	477	ASP	-1	-0.809	-0.882	71.572	-4.156	-4.156	0.000	0.000	0.000	0.000
447	A	478	ILE	0	-0.050	-0.020	69.898	0.038	0.038	0.000	0.000	0.000	0.000
448	A	479	ALA	0	-0.002	0.000	69.407	0.014	0.014	0.000	0.000	0.000	0.000
449	A	480	ALA	0	0.011	-0.006	71.223	0.017	0.017	0.000	0.000	0.000	0.000
450	A	481	GLU	-1	-0.854	-0.885	74.665	-4.172	-4.172	0.000	0.000	0.000	0.000
451	A	482	LEU	0	-0.018	-0.013	70.119	0.022	0.022	0.000	0.000	0.000	0.000
452	A	483	VAL	0	0.006	-0.005	72.140	0.016	0.016	0.000	0.000	0.000	0.000
453	A	484	ASP	-1	-0.745	-0.849	74.497	-4.016	-4.016	0.000	0.000	0.000	0.000
454	A	485	TRP	0	0.044	0.031	75.248	0.029	0.029	0.000	0.000	0.000	0.000
455	A	486	TYR	0	-0.005	0.004	74.151	0.035	0.035	0.000	0.000	0.000	0.000
456	A	487	LEU	0	-0.029	-0.023	76.579	0.029	0.029	0.000	0.000	0.000	0.000
457	A	488	GLU	-1	-0.955	-0.972	78.980	-3.804	-3.804	0.000	0.000	0.000	0.000
458	A	489	THR	0	-0.038	-0.053	78.813	0.035	0.035	0.000	0.000	0.000	0.000
459	A	490	ALA	0	-0.027	-0.010	78.530	0.025	0.025	0.000	0.000	0.000	0.000
460	A	491	MET	0	-0.030	-0.021	80.389	0.015	0.015	0.000	0.000	0.000	0.000
461	A	492	GLN	0	-0.045	-0.004	83.591	0.039	0.039	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:18:ARG)