FMO DATABASE

FMODB ID: 3JYNL

Calculation Name: 3MP7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MP7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TZK2

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	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	402
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6405450.21597
FMO2-HF: Nuclear repulsion	6252564.086789
FMO2-HF: Total energy	-152886.129181
FMO2-MP2: Total energy	-153342.51105

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:26:LEU)

Summations of interaction energy for fragment #1(A:26:LEU)

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.
-12.888	-11.781	21.237	-9.126	-13.218	-0.005

Interaction energy analysis for fragmet #1(A:26:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.016

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	28	GLU	-1	-0.853	-0.924	2.935	-0.791	1.663	0.052	-1.089	-1.417	0.001
4	A	29	ARG	1	0.977	0.998	2.174	-5.775	-7.420	12.334	-4.309	-6.381	0.000
5	A	30	PHE	0	0.036	-0.004	2.005	-4.949	-5.156	8.836	-3.678	-4.951	-0.006
6	A	31	MET	0	-0.021	0.005	3.563	-0.811	-0.417	0.016	-0.044	-0.365	0.000
7	A	32	TRP	0	0.044	0.023	5.951	-0.217	-0.217	0.000	0.000	0.000	0.000
8	A	33	THR	0	0.001	0.003	6.923	-0.203	-0.203	0.000	0.000	0.000	0.000
9	A	34	GLY	0	0.022	0.025	7.725	-0.202	-0.202	0.000	0.000	0.000	0.000
10	A	35	VAL	0	0.014	-0.007	9.488	-0.074	-0.074	0.000	0.000	0.000	0.000
11	A	36	ALA	0	0.029	0.020	11.389	-0.042	-0.042	0.000	0.000	0.000	0.000
12	A	37	LEU	0	-0.011	-0.006	12.051	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	38	ILE	0	-0.013	-0.013	12.408	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	39	LEU	0	0.032	0.021	15.646	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	40	TYR	0	0.023	0.002	17.086	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	41	TYR	0	-0.051	-0.063	15.927	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	42	VAL	0	0.025	0.026	19.974	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	43	LEU	0	-0.021	-0.018	20.439	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	44	ALA	0	-0.039	-0.021	22.938	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	45	GLU	-1	-0.967	-0.979	24.486	0.019	0.019	0.000	0.000	0.000	0.000
21	A	46	ILE	0	-0.029	0.001	25.753	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	47	PRO	0	0.006	0.004	28.193	0.009	0.009	0.000	0.000	0.000	0.000
23	A	48	VAL	0	-0.056	-0.022	31.388	0.002	0.002	0.000	0.000	0.000	0.000
24	A	49	TYR	0	0.011	0.005	33.732	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	50	GLY	0	0.016	0.014	36.865	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	51	ILE	0	0.056	0.012	35.469	0.001	0.001	0.000	0.000	0.000	0.000
27	A	52	PRO	0	-0.058	-0.016	38.881	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	53	GLU	-1	-0.942	-0.955	40.248	0.014	0.014	0.000	0.000	0.000	0.000
29	A	54	ARG	1	0.937	0.960	39.357	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	55	ILE	0	-0.019	-0.003	35.541	0.002	0.002	0.000	0.000	0.000	0.000
31	A	56	GLN	0	-0.039	-0.019	38.748	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	57	ASP	-1	-0.822	-0.902	33.274	0.057	0.057	0.000	0.000	0.000	0.000
33	A	58	TYR	0	0.002	0.013	36.146	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	59	PHE	0	-0.047	-0.019	30.000	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	60	GLN	0	0.059	0.037	33.649	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	61	PHE	0	-0.009	0.001	30.456	0.003	0.003	0.000	0.000	0.000	0.000
37	A	62	LEU	0	0.034	-0.025	30.425	0.002	0.002	0.000	0.000	0.000	0.000
38	A	63	ARG	1	0.790	0.906	28.263	-0.069	-0.069	0.000	0.000	0.000	0.000
39	A	64	VAL	0	-0.031	-0.009	26.026	0.005	0.005	0.000	0.000	0.000	0.000
40	A	65	VAL	0	-0.003	-0.008	24.613	0.007	0.007	0.000	0.000	0.000	0.000
41	A	66	LEU	0	-0.007	-0.007	24.924	0.016	0.016	0.000	0.000	0.000	0.000
42	A	67	ALA	0	0.011	0.025	22.194	0.011	0.011	0.000	0.000	0.000	0.000
43	A	68	GLY	0	0.051	0.020	23.365	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	69	ARG	1	0.917	0.954	25.110	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	70	ASN	0	-0.004	-0.017	27.835	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	71	GLY	0	0.029	0.005	31.581	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	72	SER	0	-0.012	0.011	27.741	0.000	0.000	0.000	0.000	0.000	0.000
48	A	73	ILE	0	0.054	0.015	25.586	0.004	0.004	0.000	0.000	0.000	0.000
49	A	74	LEU	0	-0.004	0.007	22.392	0.010	0.010	0.000	0.000	0.000	0.000
50	A	75	THR	0	-0.047	-0.015	26.724	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	76	LEU	0	0.009	0.002	28.480	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	77	GLY	0	0.041	0.025	24.759	0.000	0.000	0.000	0.000	0.000	0.000
53	A	78	ILE	0	-0.017	-0.009	21.507	0.014	0.014	0.000	0.000	0.000	0.000
54	A	79	GLY	0	-0.001	0.018	24.710	0.003	0.003	0.000	0.000	0.000	0.000
55	A	80	PRO	0	0.045	0.020	27.113	0.001	0.001	0.000	0.000	0.000	0.000
56	A	81	ILE	0	-0.018	-0.014	21.900	0.003	0.003	0.000	0.000	0.000	0.000
57	A	82	VAL	0	-0.019	-0.029	25.183	0.002	0.002	0.000	0.000	0.000	0.000
58	A	83	THR	0	-0.013	-0.013	27.376	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	84	ALA	0	-0.018	-0.006	28.342	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	85	GLY	0	0.020	0.006	27.834	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	86	ILE	0	-0.009	0.002	28.776	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	87	ILE	0	0.029	0.026	31.715	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	88	LEU	0	-0.084	-0.028	29.183	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	89	GLN	0	-0.055	-0.044	29.307	0.003	0.003	0.000	0.000	0.000	0.000
65	A	90	LEU	0	-0.052	-0.004	33.019	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	114	GLN	0	0.028	-0.005	27.586	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	115	ARG	1	1.029	1.008	22.179	-0.309	-0.309	0.000	0.000	0.000	0.000
68	A	116	VAL	0	0.042	0.005	27.500	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	117	PHE	0	0.050	0.045	30.730	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	118	SER	0	0.088	0.036	27.165	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	119	VAL	0	0.000	0.005	27.890	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	120	PHE	0	-0.011	-0.008	30.055	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	121	MET	0	0.021	0.015	31.040	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	122	CYS	0	-0.079	-0.019	28.380	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	123	PHE	0	-0.001	-0.014	31.059	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	124	PHE	0	-0.025	-0.012	34.602	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	125	GLU	-1	-0.856	-0.954	31.733	0.101	0.101	0.000	0.000	0.000	0.000
78	A	126	ALA	0	-0.014	-0.010	33.657	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	127	ALA	0	-0.003	0.007	35.234	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	128	VAL	0	0.063	0.031	37.502	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	129	TRP	0	-0.062	-0.039	33.459	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	130	ILE	0	-0.038	-0.049	37.820	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	131	LEU	0	0.002	0.013	40.700	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	132	GLY	0	-0.065	0.006	42.589	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	133	GLY	0	0.046	0.024	43.597	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	134	ALA	0	-0.034	-0.020	38.429	0.001	0.001	0.000	0.000	0.000	0.000
87	A	135	PHE	0	0.053	0.006	34.606	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	136	GLY	0	0.034	0.020	40.860	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	137	ARG	1	0.796	0.874	41.495	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	138	VAL	0	0.034	0.045	44.928	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	139	GLY	0	0.025	0.012	45.459	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	140	VAL	0	-0.023	-0.034	46.548	0.002	0.002	0.000	0.000	0.000	0.000
93	A	141	ASP	-1	-0.865	-0.929	46.198	0.049	0.049	0.000	0.000	0.000	0.000
94	A	142	VAL	0	0.025	-0.003	47.484	0.000	0.000	0.000	0.000	0.000	0.000
95	A	143	THR	0	-0.080	-0.028	49.858	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	144	TYR	0	-0.010	0.006	46.272	0.000	0.000	0.000	0.000	0.000	0.000
97	A	145	ALA	0	0.052	-0.002	45.755	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	146	ILE	0	0.010	0.013	40.473	0.002	0.002	0.000	0.000	0.000	0.000
99	A	147	ALA	0	0.024	0.000	41.132	0.003	0.003	0.000	0.000	0.000	0.000
100	A	148	VAL	0	0.032	0.021	40.114	0.004	0.004	0.000	0.000	0.000	0.000
101	A	149	LEU	0	0.014	0.002	37.287	0.005	0.005	0.000	0.000	0.000	0.000
102	A	150	MET	0	-0.032	-0.004	36.411	0.003	0.003	0.000	0.000	0.000	0.000
103	A	151	ILE	0	0.013	-0.004	35.191	0.005	0.005	0.000	0.000	0.000	0.000
104	A	152	LEU	0	-0.002	0.020	33.995	0.007	0.007	0.000	0.000	0.000	0.000
105	A	153	GLN	0	0.032	-0.014	31.699	0.004	0.004	0.000	0.000	0.000	0.000
106	A	154	LEU	0	-0.032	-0.003	30.454	0.006	0.006	0.000	0.000	0.000	0.000
107	A	155	ALA	0	0.019	0.030	30.687	0.006	0.006	0.000	0.000	0.000	0.000
108	A	156	MET	0	-0.022	-0.025	27.599	0.010	0.010	0.000	0.000	0.000	0.000
109	A	157	GLY	0	0.048	0.033	26.466	0.015	0.015	0.000	0.000	0.000	0.000
110	A	158	GLY	0	0.011	0.003	25.181	0.008	0.008	0.000	0.000	0.000	0.000
111	A	159	ILE	0	-0.002	-0.016	24.578	0.021	0.021	0.000	0.000	0.000	0.000
112	A	160	VAL	0	-0.016	-0.018	22.272	0.025	0.025	0.000	0.000	0.000	0.000
113	A	161	LEU	0	-0.002	0.011	19.919	0.031	0.031	0.000	0.000	0.000	0.000
114	A	162	ILE	0	0.000	0.004	19.720	0.036	0.036	0.000	0.000	0.000	0.000
115	A	163	ILE	0	-0.019	0.007	18.863	0.034	0.034	0.000	0.000	0.000	0.000
116	A	164	LEU	0	-0.029	-0.010	15.473	0.064	0.064	0.000	0.000	0.000	0.000
117	A	165	ASP	-1	-0.893	-0.975	15.229	0.495	0.495	0.000	0.000	0.000	0.000
118	A	166	GLU	-1	-0.953	-0.970	15.835	0.494	0.494	0.000	0.000	0.000	0.000
119	A	167	LEU	0	-0.076	-0.034	12.719	0.071	0.071	0.000	0.000	0.000	0.000
120	A	168	VAL	0	-0.050	-0.033	10.731	0.184	0.184	0.000	0.000	0.000	0.000
121	A	169	SER	0	-0.023	-0.003	11.339	0.181	0.181	0.000	0.000	0.000	0.000
122	A	170	LYS	1	0.900	0.948	11.852	-0.700	-0.700	0.000	0.000	0.000	0.000
123	A	171	TRP	0	-0.040	-0.009	9.770	0.166	0.166	0.000	0.000	0.000	0.000
124	A	172	GLY	0	0.022	0.012	6.945	0.285	0.285	0.000	0.000	0.000	0.000
125	A	173	ILE	0	-0.056	-0.015	4.692	0.004	0.115	-0.001	-0.006	-0.104	0.000
126	A	174	GLY	0	0.049	0.019	7.606	-0.312	-0.312	0.000	0.000	0.000	0.000
127	A	175	SER	0	0.038	0.033	11.085	0.042	0.042	0.000	0.000	0.000	0.000
128	A	176	GLY	0	0.092	0.044	14.338	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	177	ILE	0	-0.018	-0.012	15.585	-0.052	-0.052	0.000	0.000	0.000	0.000
130	A	178	SER	0	-0.017	-0.033	15.729	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	179	LEU	0	0.016	0.022	11.505	-0.054	-0.054	0.000	0.000	0.000	0.000
132	A	180	PHE	0	0.027	0.000	15.174	-0.054	-0.054	0.000	0.000	0.000	0.000
133	A	181	ILE	0	-0.028	-0.008	18.438	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	182	ALA	0	0.016	0.010	16.093	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	183	ALA	0	0.019	0.026	16.295	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	184	GLY	0	0.033	0.028	17.598	-0.030	-0.030	0.000	0.000	0.000	0.000
137	A	185	VAL	0	0.006	0.011	20.814	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	186	SER	0	-0.008	-0.018	17.423	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	187	GLN	0	0.003	0.008	19.449	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	188	THR	0	-0.075	-0.024	21.065	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	189	ILE	0	0.047	0.034	21.544	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	190	LEU	0	0.023	0.008	19.119	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	191	THR	0	-0.025	-0.026	22.624	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	192	ARG	1	0.969	0.981	25.048	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	193	SER	0	-0.004	0.001	25.077	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	194	LEU	0	-0.063	-0.046	22.459	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	195	ASN	0	0.059	0.025	25.769	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	196	PRO	0	0.002	-0.019	26.511	0.004	0.004	0.000	0.000	0.000	0.000
149	A	197	LEU	0	-0.001	0.023	29.261	0.000	0.000	0.000	0.000	0.000	0.000
150	A	198	THR	0	-0.024	-0.037	32.125	0.000	0.000	0.000	0.000	0.000	0.000
151	A	199	ASP	-1	-0.835	-0.909	34.828	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	200	PRO	0	-0.047	-0.019	36.945	0.000	0.000	0.000	0.000	0.000	0.000
153	A	201	ASN	0	-0.007	0.000	36.671	0.005	0.005	0.000	0.000	0.000	0.000
154	A	202	ILE	0	-0.021	-0.016	40.887	0.001	0.001	0.000	0.000	0.000	0.000
155	A	203	ILE	0	-0.035	-0.014	42.131	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	204	ASP	-1	-0.816	-0.915	44.118	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	205	PRO	0	-0.115	-0.037	41.252	0.000	0.000	0.000	0.000	0.000	0.000
158	A	206	LEU	0	0.022	-0.001	44.011	0.001	0.001	0.000	0.000	0.000	0.000
159	A	207	THR	0	-0.051	-0.043	42.231	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	208	GLY	0	0.021	0.037	45.209	0.000	0.000	0.000	0.000	0.000	0.000
161	A	209	GLN	0	-0.025	-0.024	42.385	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	210	PRO	0	-0.024	-0.039	39.240	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	211	ALA	0	0.054	0.055	38.959	0.001	0.001	0.000	0.000	0.000	0.000
164	A	212	ILE	0	-0.052	-0.021	32.500	0.001	0.001	0.000	0.000	0.000	0.000
165	A	213	VAL	0	0.049	0.032	30.682	0.001	0.001	0.000	0.000	0.000	0.000
166	A	214	GLY	0	-0.050	-0.030	29.861	0.001	0.001	0.000	0.000	0.000	0.000
167	A	215	ALA	0	0.058	0.040	30.377	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	216	ILE	0	0.007	-0.014	26.558	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	217	PRO	0	-0.015	-0.002	28.873	0.000	0.000	0.000	0.000	0.000	0.000
170	A	218	TYR	0	0.000	0.003	31.825	0.001	0.001	0.000	0.000	0.000	0.000
171	A	219	PHE	0	0.021	-0.002	32.706	0.002	0.002	0.000	0.000	0.000	0.000
172	A	220	ILE	0	-0.003	-0.006	30.183	0.001	0.001	0.000	0.000	0.000	0.000
173	A	221	GLN	0	-0.034	-0.013	34.783	0.004	0.004	0.000	0.000	0.000	0.000
174	A	222	HIS	1	0.842	0.875	37.292	0.035	0.035	0.000	0.000	0.000	0.000
175	A	223	ILE	0	0.001	0.020	36.976	0.002	0.002	0.000	0.000	0.000	0.000
176	A	224	LEU	0	-0.078	-0.023	36.916	0.001	0.001	0.000	0.000	0.000	0.000
177	A	225	LYS	1	0.867	0.937	40.776	0.040	0.040	0.000	0.000	0.000	0.000
178	A	226	GLY	0	0.030	0.024	42.418	0.002	0.002	0.000	0.000	0.000	0.000
179	A	227	ASP	-1	-0.852	-0.905	42.442	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	228	LEU	0	0.045	0.012	40.515	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	229	TRP	0	-0.096	-0.051	40.803	0.002	0.002	0.000	0.000	0.000	0.000
182	A	230	GLY	0	0.077	0.056	38.069	0.002	0.002	0.000	0.000	0.000	0.000
183	A	231	ALA	0	0.023	-0.007	36.800	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	232	ILE	0	-0.014	-0.023	37.398	0.001	0.001	0.000	0.000	0.000	0.000
185	A	233	TYR	0	-0.007	0.005	35.344	0.000	0.000	0.000	0.000	0.000	0.000
186	A	234	ARG	1	0.822	0.925	37.699	0.018	0.018	0.000	0.000	0.000	0.000
187	A	235	GLY	0	0.063	-0.005	40.981	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	236	GLY	0	-0.003	0.014	38.683	0.001	0.001	0.000	0.000	0.000	0.000
189	A	237	SER	0	-0.017	-0.005	36.330	0.003	0.003	0.000	0.000	0.000	0.000
190	A	238	ALA	0	0.031	0.002	35.650	0.001	0.001	0.000	0.000	0.000	0.000
191	A	239	PRO	0	-0.029	-0.019	31.342	0.001	0.001	0.000	0.000	0.000	0.000
192	A	240	ASP	-1	-0.705	-0.824	33.498	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	241	MET	0	-0.046	-0.013	30.857	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	242	LEU	0	-0.019	-0.021	32.725	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	243	SER	0	0.054	0.049	31.671	0.000	0.000	0.000	0.000	0.000	0.000
196	A	244	VAL	0	0.006	0.005	27.286	0.000	0.000	0.000	0.000	0.000	0.000
197	A	245	VAL	0	0.002	0.007	28.286	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	246	ALA	0	0.046	0.044	29.789	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	247	THR	0	-0.027	-0.035	25.110	0.004	0.004	0.000	0.000	0.000	0.000
200	A	248	ILE	0	-0.005	0.009	24.815	0.000	0.000	0.000	0.000	0.000	0.000
201	A	249	VAL	0	-0.002	-0.006	26.396	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	250	VAL	0	-0.001	-0.019	27.096	0.002	0.002	0.000	0.000	0.000	0.000
203	A	251	PHE	0	-0.042	-0.023	18.668	0.005	0.005	0.000	0.000	0.000	0.000
204	A	252	PHE	0	0.016	0.000	23.200	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	253	ILE	0	-0.017	0.005	25.724	0.002	0.002	0.000	0.000	0.000	0.000
206	A	254	VAL	0	0.006	-0.010	22.871	0.004	0.004	0.000	0.000	0.000	0.000
207	A	255	VAL	0	0.032	0.026	20.231	0.005	0.005	0.000	0.000	0.000	0.000
208	A	256	TYR	0	-0.005	0.003	22.787	0.005	0.005	0.000	0.000	0.000	0.000
209	A	257	PHE	0	-0.001	-0.028	25.646	0.003	0.003	0.000	0.000	0.000	0.000
210	A	258	GLU	-1	-0.886	-0.950	20.241	0.044	0.044	0.000	0.000	0.000	0.000
211	A	259	SER	0	-0.087	-0.031	22.000	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	260	MET	0	-0.012	0.007	22.980	0.000	0.000	0.000	0.000	0.000	0.000
213	A	261	ARG	1	0.811	0.900	19.120	0.028	0.028	0.000	0.000	0.000	0.000
214	A	262	VAL	0	-0.002	0.009	26.497	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	263	GLU	-1	-0.906	-0.956	27.729	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	264	ILE	0	-0.037	-0.004	29.317	0.003	0.003	0.000	0.000	0.000	0.000
217	A	277	TYR	0	0.005	-0.012	25.482	0.008	0.008	0.000	0.000	0.000	0.000
218	A	278	PRO	0	-0.020	-0.014	22.470	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	279	ILE	0	-0.062	-0.031	25.635	0.013	0.013	0.000	0.000	0.000	0.000
220	A	280	ARG	1	0.885	0.910	19.435	-0.090	-0.090	0.000	0.000	0.000	0.000
221	A	281	PHE	0	0.133	0.104	25.951	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	282	LEU	0	0.060	0.050	25.127	0.005	0.005	0.000	0.000	0.000	0.000
223	A	283	TYR	0	-0.104	-0.087	26.129	0.010	0.010	0.000	0.000	0.000	0.000
224	A	284	VAL	0	0.035	0.025	26.882	0.010	0.010	0.000	0.000	0.000	0.000
225	A	285	SER	0	-0.015	-0.016	23.824	0.011	0.011	0.000	0.000	0.000	0.000
226	A	286	ASN	0	0.048	0.003	23.381	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	287	ILE	0	0.004	0.018	26.602	0.000	0.000	0.000	0.000	0.000	0.000
228	A	288	PRO	0	0.006	0.008	28.757	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	289	ILE	0	0.032	0.017	29.244	0.000	0.000	0.000	0.000	0.000	0.000
230	A	290	ILE	0	-0.009	-0.006	27.067	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	291	LEU	0	0.023	0.014	30.499	0.001	0.001	0.000	0.000	0.000	0.000
232	A	292	THR	0	-0.045	-0.009	33.130	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	293	PHE	0	0.026	0.005	31.567	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	294	ALA	0	0.009	0.019	32.998	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	295	LEU	0	-0.028	-0.013	34.798	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	296	TYR	0	-0.014	-0.016	37.671	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	297	ALA	0	0.005	0.014	36.448	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	298	ASN	0	0.008	-0.002	37.362	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	299	ILE	0	-0.020	-0.007	40.499	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	300	GLN	0	0.025	0.001	40.638	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	301	LEU	0	-0.020	0.005	40.123	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	302	TRP	0	-0.005	-0.040	41.079	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	303	ALA	0	-0.012	0.002	45.880	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	304	ARG	1	0.973	0.999	44.040	-0.045	-0.045	0.000	0.000	0.000	0.000
245	A	305	VAL	0	-0.035	-0.021	46.267	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	306	LEU	0	-0.030	-0.024	49.018	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	307	ASP	-1	-0.863	-0.931	51.201	0.027	0.027	0.000	0.000	0.000	0.000
248	A	308	ARG	1	0.943	0.993	51.467	-0.029	-0.029	0.000	0.000	0.000	0.000
249	A	309	LEU	0	-0.060	-0.051	51.670	0.002	0.002	0.000	0.000	0.000	0.000
250	A	310	GLY	0	0.001	0.022	54.540	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	311	HIS	0	0.013	0.008	56.401	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	312	PRO	0	0.059	0.023	53.893	0.001	0.001	0.000	0.000	0.000	0.000
253	A	313	TRP	0	-0.061	-0.022	53.168	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	314	LEU	0	0.009	0.005	47.459	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	315	GLY	0	-0.020	-0.027	50.460	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	316	ARG	1	0.908	0.965	51.781	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	317	PHE	0	-0.013	0.001	45.316	0.000	0.000	0.000	0.000	0.000	0.000
258	A	318	ASP	-1	-0.881	-0.938	51.546	0.021	0.021	0.000	0.000	0.000	0.000
259	A	319	PRO	0	-0.003	-0.009	52.418	0.001	0.001	0.000	0.000	0.000	0.000
260	A	320	THR	0	-0.016	-0.011	53.864	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	321	THR	0	-0.009	-0.021	50.073	0.001	0.001	0.000	0.000	0.000	0.000
262	A	322	GLY	0	0.025	0.035	49.577	0.000	0.000	0.000	0.000	0.000	0.000
263	A	323	SER	0	-0.044	-0.038	46.198	0.001	0.001	0.000	0.000	0.000	0.000
264	A	324	PRO	0	0.037	0.030	46.950	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	325	ILE	0	-0.021	-0.005	46.893	0.002	0.002	0.000	0.000	0.000	0.000
266	A	326	SER	0	0.009	-0.012	49.860	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	327	GLY	0	0.006	-0.003	51.692	0.001	0.001	0.000	0.000	0.000	0.000
268	A	328	PHE	0	-0.006	0.007	46.216	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	329	VAL	0	0.050	0.015	45.369	0.000	0.000	0.000	0.000	0.000	0.000
270	A	330	LEU	0	-0.026	-0.011	45.534	0.000	0.000	0.000	0.000	0.000	0.000
271	A	331	TYR	0	-0.053	-0.017	46.011	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	332	VAL	0	0.020	0.014	40.696	0.001	0.001	0.000	0.000	0.000	0.000
273	A	333	ILE	0	-0.010	-0.018	37.197	0.002	0.002	0.000	0.000	0.000	0.000
274	A	334	PRO	0	-0.023	0.013	39.352	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	335	PRO	0	0.005	-0.012	40.450	0.000	0.000	0.000	0.000	0.000	0.000
276	A	336	ARG	1	0.970	0.997	32.757	-0.026	-0.026	0.000	0.000	0.000	0.000
277	A	337	ASN	0	-0.011	-0.019	39.106	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	338	ILE	0	0.057	0.039	39.996	0.002	0.002	0.000	0.000	0.000	0.000
279	A	339	PHE	0	0.024	-0.003	41.903	0.000	0.000	0.000	0.000	0.000	0.000
280	A	340	SER	0	0.088	0.056	43.165	0.000	0.000	0.000	0.000	0.000	0.000
281	A	341	VAL	0	-0.077	-0.031	41.967	0.002	0.002	0.000	0.000	0.000	0.000
282	A	342	ILE	0	-0.054	-0.019	45.114	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	343	ASP	-1	-0.901	-0.958	47.882	0.002	0.002	0.000	0.000	0.000	0.000
284	A	344	ASN	0	-0.068	-0.048	48.656	0.000	0.000	0.000	0.000	0.000	0.000
285	A	345	PRO	0	0.043	0.032	47.453	0.001	0.001	0.000	0.000	0.000	0.000
286	A	346	VAL	0	0.027	0.009	47.764	0.001	0.001	0.000	0.000	0.000	0.000
287	A	347	ARG	1	0.938	0.958	47.137	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	348	ALA	0	0.049	0.042	43.774	0.002	0.002	0.000	0.000	0.000	0.000
289	A	349	ILE	0	0.015	-0.001	43.446	0.001	0.001	0.000	0.000	0.000	0.000
290	A	350	VAL	0	-0.008	0.012	44.987	0.001	0.001	0.000	0.000	0.000	0.000
291	A	351	TYR	0	0.045	0.031	37.224	0.001	0.001	0.000	0.000	0.000	0.000
292	A	352	LEU	0	-0.016	0.008	38.870	0.003	0.003	0.000	0.000	0.000	0.000
293	A	353	ILE	0	-0.018	-0.021	40.632	0.002	0.002	0.000	0.000	0.000	0.000
294	A	354	LEU	0	-0.020	-0.010	42.201	0.002	0.002	0.000	0.000	0.000	0.000
295	A	355	THR	0	0.025	-0.003	36.268	0.003	0.003	0.000	0.000	0.000	0.000
296	A	356	VAL	0	0.033	0.017	37.728	0.004	0.004	0.000	0.000	0.000	0.000
297	A	357	ILE	0	-0.054	-0.013	38.934	0.003	0.003	0.000	0.000	0.000	0.000
298	A	358	PHE	0	0.052	-0.011	38.694	0.001	0.001	0.000	0.000	0.000	0.000
299	A	359	SER	0	-0.013	0.015	34.827	0.006	0.006	0.000	0.000	0.000	0.000
300	A	360	LEU	0	-0.014	-0.018	35.912	0.004	0.004	0.000	0.000	0.000	0.000
301	A	361	LEU	0	-0.043	0.000	38.071	0.001	0.001	0.000	0.000	0.000	0.000
302	A	362	PHE	0	0.022	-0.010	34.583	0.003	0.003	0.000	0.000	0.000	0.000
303	A	363	GLY	0	-0.016	-0.005	33.655	0.006	0.006	0.000	0.000	0.000	0.000
304	A	364	TYR	0	0.012	-0.018	34.598	0.003	0.003	0.000	0.000	0.000	0.000
305	A	365	LEU	0	0.000	0.030	36.778	0.001	0.001	0.000	0.000	0.000	0.000
306	A	366	TRP	0	0.032	-0.004	27.528	0.003	0.003	0.000	0.000	0.000	0.000
307	A	367	VAL	0	-0.098	-0.042	31.905	0.007	0.007	0.000	0.000	0.000	0.000
308	A	368	GLU	-1	-0.812	-0.930	33.380	0.059	0.059	0.000	0.000	0.000	0.000
309	A	369	LEU	0	-0.079	-0.012	34.370	0.001	0.001	0.000	0.000	0.000	0.000
310	A	370	THR	0	0.006	-0.007	29.136	0.005	0.005	0.000	0.000	0.000	0.000
311	A	371	GLY	0	0.001	0.017	29.483	0.000	0.000	0.000	0.000	0.000	0.000
312	A	372	LEU	0	-0.108	-0.074	28.063	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	373	ASP	-1	-0.753	-0.851	31.558	0.058	0.058	0.000	0.000	0.000	0.000
314	A	374	ALA	0	0.099	0.066	33.615	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	375	ARG	1	0.887	0.940	23.429	-0.129	-0.129	0.000	0.000	0.000	0.000
316	A	376	SER	0	-0.010	-0.034	31.179	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	377	ILE	0	-0.011	0.024	32.315	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	378	ALA	0	0.017	0.010	28.877	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	379	ARG	1	0.922	0.961	29.047	-0.067	-0.067	0.000	0.000	0.000	0.000
320	A	388	ILE	0	0.058	0.017	47.280	0.000	0.000	0.000	0.000	0.000	0.000
321	A	389	PRO	0	-0.049	-0.042	44.540	0.000	0.000	0.000	0.000	0.000	0.000
322	A	390	GLY	0	0.078	0.022	44.813	0.002	0.002	0.000	0.000	0.000	0.000
323	A	391	PHE	0	0.061	0.029	47.110	0.000	0.000	0.000	0.000	0.000	0.000
324	A	392	ARG	1	0.966	0.976	45.480	-0.018	-0.018	0.000	0.000	0.000	0.000
325	A	393	ARG	1	0.923	0.972	39.188	-0.040	-0.040	0.000	0.000	0.000	0.000
326	A	394	ASP	-1	-0.864	-0.910	40.879	0.042	0.042	0.000	0.000	0.000	0.000
327	A	395	PRO	0	0.043	0.027	40.732	0.004	0.004	0.000	0.000	0.000	0.000
328	A	396	ARG	1	0.788	0.885	36.395	-0.051	-0.051	0.000	0.000	0.000	0.000
329	A	397	THR	0	-0.009	-0.041	33.219	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	398	LEU	0	0.027	0.032	35.928	0.000	0.000	0.000	0.000	0.000	0.000
331	A	399	GLU	-1	-0.836	-0.866	38.363	0.024	0.024	0.000	0.000	0.000	0.000
332	A	400	LYS	1	0.874	0.996	33.784	-0.036	-0.036	0.000	0.000	0.000	0.000
333	A	401	VAL	0	0.037	-0.004	35.383	0.000	0.000	0.000	0.000	0.000	0.000
334	A	402	LEU	0	0.002	-0.121	30.375	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	403	GLN	0	-0.038	-0.025	33.871	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	404	ARG	1	0.820	0.920	36.604	-0.031	-0.031	0.000	0.000	0.000	0.000
337	A	405	TYR	0	0.029	-0.002	39.043	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	406	ILE	0	-0.007	0.039	36.348	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	407	PRO	0	-0.106	-0.014	33.238	0.004	0.004	0.000	0.000	0.000	0.000
340	A	408	TYR	0	0.109	0.041	36.164	0.002	0.002	0.000	0.000	0.000	0.000
341	A	409	VAL	0	-0.033	-0.014	30.834	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	410	THR	0	0.022	0.020	32.810	0.002	0.002	0.000	0.000	0.000	0.000
343	A	411	PHE	0	0.012	0.008	34.150	0.002	0.002	0.000	0.000	0.000	0.000
344	A	412	TRP	0	0.079	0.010	34.619	0.000	0.000	0.000	0.000	0.000	0.000
345	A	413	GLY	0	-0.006	0.027	30.907	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	414	SER	0	-0.005	-0.012	30.478	0.008	0.008	0.000	0.000	0.000	0.000
347	A	415	LEU	0	-0.028	-0.001	33.147	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	416	THR	0	-0.027	-0.035	31.626	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	417	VAL	0	0.013	0.019	28.065	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	418	ALA	0	0.022	0.009	30.670	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	419	LEU	0	0.014	-0.002	33.672	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	420	ILE	0	-0.049	-0.026	28.998	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	421	ALA	0	-0.020	0.002	30.558	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	422	VAL	0	0.007	-0.007	31.512	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	423	LEU	0	0.008	-0.007	35.134	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	424	ALA	0	0.001	0.009	30.540	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	425	ASP	-1	-0.867	-0.943	32.392	0.014	0.014	0.000	0.000	0.000	0.000
358	A	426	PHE	0	-0.072	-0.035	34.173	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	427	LEU	0	-0.049	-0.029	33.607	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	428	GLY	0	0.028	0.040	34.223	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	429	ALA	0	-0.038	-0.025	28.884	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	430	LEU	0	-0.032	-0.027	26.882	0.006	0.006	0.000	0.000	0.000	0.000
363	A	431	GLY	0	-0.019	-0.030	25.046	0.005	0.005	0.000	0.000	0.000	0.000
364	A	432	THR	0	-0.005	-0.008	25.705	0.010	0.010	0.000	0.000	0.000	0.000
365	A	433	GLY	0	0.089	0.066	27.772	0.003	0.003	0.000	0.000	0.000	0.000
366	A	434	THR	0	0.032	0.004	26.931	0.002	0.002	0.000	0.000	0.000	0.000
367	A	435	GLY	0	0.038	0.019	24.470	0.008	0.008	0.000	0.000	0.000	0.000
368	A	436	ILE	0	-0.012	0.026	22.674	0.005	0.005	0.000	0.000	0.000	0.000
369	A	437	LEU	0	0.022	0.016	22.112	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	438	LEU	0	-0.038	-0.014	21.898	0.008	0.008	0.000	0.000	0.000	0.000
371	A	439	THR	0	-0.014	-0.039	17.445	0.018	0.018	0.000	0.000	0.000	0.000
372	A	440	VAL	0	-0.026	-0.008	17.405	0.001	0.001	0.000	0.000	0.000	0.000
373	A	441	GLY	0	0.087	0.064	17.829	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	442	ILE	0	-0.086	-0.046	14.514	0.015	0.015	0.000	0.000	0.000	0.000
375	A	443	LEU	0	0.021	-0.012	12.821	0.026	0.026	0.000	0.000	0.000	0.000
376	A	444	TYR	0	0.039	0.032	13.287	-0.030	-0.030	0.000	0.000	0.000	0.000
377	A	445	ARG	1	0.948	0.958	14.977	-0.172	-0.172	0.000	0.000	0.000	0.000
378	A	446	PHE	0	-0.024	0.007	6.482	0.041	0.041	0.000	0.000	0.000	0.000
379	A	447	TYR	0	-0.008	-0.008	10.375	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	448	GLU	-1	-0.861	-0.942	11.458	0.022	0.022	0.000	0.000	0.000	0.000
381	A	449	GLU	-1	-1.018	-1.029	9.936	0.539	0.539	0.000	0.000	0.000	0.000
382	A	450	ILE	0	0.027	0.030	6.059	0.011	0.011	0.000	0.000	0.000	0.000
383	A	451	ALA	0	0.011	0.013	9.059	-0.077	-0.077	0.000	0.000	0.000	0.000
384	A	452	ARG	1	0.897	0.948	11.695	-0.143	-0.143	0.000	0.000	0.000	0.000
385	A	453	GLU	-1	-0.930	-0.962	6.596	0.053	0.053	0.000	0.000	0.000	0.000
386	A	454	GLN	0	0.068	0.023	6.381	0.048	0.048	0.000	0.000	0.000	0.000
387	A	455	ILE	0	-0.082	-0.025	10.865	0.012	0.012	0.000	0.000	0.000	0.000
388	A	456	THR	0	-0.081	-0.064	12.677	0.040	0.040	0.000	0.000	0.000	0.000
389	A	457	GLU	-1	-0.907	-0.934	10.279	-0.268	-0.268	0.000	0.000	0.000	0.000
390	A	458	MET	0	0.040	0.014	12.376	0.018	0.018	0.000	0.000	0.000	0.000
391	A	459	PHE	0	-0.026	-0.001	15.699	0.014	0.014	0.000	0.000	0.000	0.000
392	A	460	PRO	0	-0.036	-0.020	15.554	0.002	0.002	0.000	0.000	0.000	0.000
393	A	461	ALA	0	-0.014	-0.027	17.843	0.002	0.002	0.000	0.000	0.000	0.000
394	A	462	LEU	0	0.061	0.030	19.238	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	463	ARG	1	0.966	0.988	21.457	-0.057	-0.057	0.000	0.000	0.000	0.000
396	A	464	LYS	1	0.934	0.971	20.136	-0.018	-0.018	0.000	0.000	0.000	0.000
397	A	465	LEU	0	0.021	0.016	22.870	0.001	0.001	0.000	0.000	0.000	0.000
398	A	466	PHE	0	-0.029	-0.029	25.282	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	467	GLY	0	-0.080	-0.011	27.422	0.004	0.004	0.000	0.000	0.000	0.000
400	A	468	ALA	0	0.005	-0.002	29.161	0.001	0.001	0.000	0.000	0.000	0.000
401	A	469	GLY	0	-0.007	-0.010	29.148	0.002	0.002	0.000	0.000	0.000	0.000
402	A	470	THR	0	-0.024	0.016	27.948	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:LEU)