FMO DATABASE

FMODB ID: 98112

Calculation Name: 1NJ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NJ8

Chain ID: A

ChEMBL ID:

UniProt ID: Q58635

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	456
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9036619.716719
FMO2-HF: Nuclear repulsion	8850881.691806
FMO2-HF: Total energy	-185738.024913
FMO2-MP2: Total energy	-186285.985052

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:0:MET)

Summations of interaction energy for fragment #1(A:0:MET)

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.
-5.868	-3.215	0.057	-1.233	-1.477	-0.002

Interaction energy analysis for fragmet #1(A:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.024

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	2	GLU	-1	-0.844	-0.903	3.810	-3.216	-1.231	-0.028	-0.970	-0.987	-0.001
4	A	3	PHE	0	0.052	-0.004	6.566	0.711	0.711	0.000	0.000	0.000	0.000
5	A	4	SER	0	0.006	-0.004	8.492	0.281	0.281	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.923	-0.954	7.451	-1.237	-1.237	0.000	0.000	0.000	0.000
7	A	6	TRP	0	0.039	0.054	5.583	-0.123	-0.123	0.000	0.000	0.000	0.000
8	A	7	TYR	0	-0.035	-0.039	7.837	0.141	0.141	0.000	0.000	0.000	0.000
9	A	8	SER	0	-0.079	-0.078	11.118	0.074	0.074	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.834	-0.880	9.631	0.638	0.638	0.000	0.000	0.000	0.000
11	A	10	ILE	0	0.086	0.050	10.237	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.115	-0.051	12.006	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.990	-1.006	14.638	0.145	0.145	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.855	0.921	11.118	-0.536	-0.536	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.028	-0.009	14.814	0.009	0.009	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.937	-0.970	16.339	0.145	0.145	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.050	-0.035	16.848	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	17	TYR	0	0.021	-0.013	19.489	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.761	-0.827	20.137	0.028	0.028	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.012	-0.012	19.456	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.843	0.889	20.916	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	21	TYR	0	0.004	0.021	24.022	0.001	0.001	0.000	0.000	0.000	0.000
23	A	22	PRO	0	0.033	0.017	27.354	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.029	-0.033	28.206	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.854	0.933	23.687	0.158	0.158	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.029	0.001	25.340	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	26	CYS	0	0.000	0.007	26.403	0.000	0.000	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.035	0.033	24.194	0.005	0.005	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.006	-0.010	24.911	0.000	0.000	0.000	0.000	0.000	0.000
30	A	29	TYR	0	-0.047	-0.067	24.286	0.013	0.013	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.002	0.018	21.469	0.000	0.000	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.024	-0.001	24.873	0.000	0.000	0.000	0.000	0.000	0.000
33	A	32	TYR	0	-0.002	-0.022	19.173	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	33	GLY	0	0.130	0.062	22.036	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	34	PHE	0	-0.016	-0.010	22.871	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	35	LYS	1	1.022	1.005	25.646	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	36	ILE	0	0.009	0.030	19.838	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.835	0.904	23.585	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.905	0.960	26.198	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	39	TYR	0	-0.007	-0.023	26.995	0.000	0.000	0.000	0.000	0.000	0.000
41	A	40	THR	0	-0.018	-0.012	24.242	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	41	PHE	0	0.023	-0.018	26.537	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.927	-0.947	30.081	0.019	0.019	0.000	0.000	0.000	0.000
44	A	43	ILE	0	-0.001	0.002	27.667	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	44	ILE	0	0.000	0.000	31.077	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.828	0.887	32.761	0.007	0.007	0.000	0.000	0.000	0.000
47	A	46	ASN	0	0.048	0.038	35.061	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.026	-0.009	32.689	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.039	0.009	35.718	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.798	-0.880	38.436	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.981	-0.988	38.294	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	51	SER	0	-0.099	-0.084	39.332	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.005	0.002	41.919	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	53	HIS	0	-0.052	0.010	40.603	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.864	-0.938	43.086	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.854	-0.914	37.488	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	56	ALA	0	0.004	0.001	41.810	0.002	0.002	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.040	-0.028	39.867	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	58	PHE	0	0.035	0.022	41.991	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	PRO	0	-0.011	-0.020	42.292	0.000	0.000	0.000	0.000	0.000	0.000
61	A	60	MET	0	-0.022	-0.004	37.138	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.020	-0.018	41.500	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	62	ILE	0	0.007	0.007	41.685	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	PRO	0	0.006	0.010	45.346	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.774	-0.878	48.209	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.898	-0.952	49.289	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	66	LEU	0	0.002	-0.002	48.538	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	67	LEU	0	0.001	-0.001	42.340	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	68	ALA	0	0.018	0.003	46.490	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	69	LYS	1	0.815	0.901	49.014	0.036	0.036	0.000	0.000	0.000	0.000
71	A	70	GLH	0	-0.081	-0.049	41.878	0.000	0.000	0.000	0.000	0.000	0.000
72	A	71	ALA	0	-0.033	-0.022	44.797	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.841	-0.908	46.114	-0.063	-0.063	0.000	0.000	0.000	0.000
74	A	73	HIS	0	-0.044	-0.021	47.889	0.003	0.003	0.000	0.000	0.000	0.000
75	A	74	ILE	0	0.067	0.012	44.437	0.002	0.002	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.768	0.886	42.573	0.062	0.062	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.072	0.036	39.564	0.000	0.000	0.000	0.000	0.000	0.000
78	A	77	PHE	0	-0.022	-0.023	39.063	0.000	0.000	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.899	-0.960	39.262	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	79	ASP	-1	-0.909	-0.937	38.831	-0.084	-0.084	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.895	-0.951	32.804	-0.124	-0.124	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.022	-0.012	36.718	0.002	0.002	0.000	0.000	0.000	0.000
83	A	82	TYR	0	-0.016	-0.002	33.805	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	83	TRP	0	0.059	0.005	39.186	0.005	0.005	0.000	0.000	0.000	0.000
85	A	84	VAL	0	-0.066	-0.038	42.690	0.000	0.000	0.000	0.000	0.000	0.000
86	A	85	THR	0	0.042	0.010	44.714	0.001	0.001	0.000	0.000	0.000	0.000
87	A	86	HIS	0	-0.033	-0.025	47.215	0.000	0.000	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.008	0.014	48.029	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	GLY	0	-0.011	-0.008	49.046	0.002	0.002	0.000	0.000	0.000	0.000
90	A	89	LYS	1	0.924	0.943	49.525	0.021	0.021	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.028	0.017	51.970	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	91	GLN	0	-0.034	0.007	51.963	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	92	LEU	0	0.054	0.017	48.887	0.002	0.002	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.936	-0.932	52.975	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	94	VAL	0	-0.015	-0.038	50.984	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.831	0.900	46.219	0.050	0.050	0.000	0.000	0.000	0.000
97	A	96	LEU	0	0.007	0.020	46.282	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.052	0.035	42.559	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	98	LEU	0	-0.057	-0.022	37.434	0.003	0.003	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.832	0.935	37.288	0.031	0.031	0.000	0.000	0.000	0.000
101	A	100	PRO	0	0.029	0.033	36.076	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	101	THR	0	0.000	-0.039	35.530	0.000	0.000	0.000	0.000	0.000	0.000
103	A	102	SER	0	0.020	-0.019	37.429	0.003	0.003	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.782	-0.835	39.925	-0.058	-0.058	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.018	0.007	42.587	0.002	0.002	0.000	0.000	0.000	0.000
106	A	105	PRO	0	-0.008	-0.009	43.318	0.002	0.002	0.000	0.000	0.000	0.000
107	A	106	ILE	0	0.013	0.018	41.681	0.003	0.003	0.000	0.000	0.000	0.000
108	A	107	TYR	0	-0.021	-0.036	42.644	0.001	0.001	0.000	0.000	0.000	0.000
109	A	108	TYR	0	0.008	-0.006	48.045	0.002	0.002	0.000	0.000	0.000	0.000
110	A	109	MET	0	-0.022	-0.011	48.774	0.002	0.002	0.000	0.000	0.000	0.000
111	A	110	MET	0	0.023	0.037	46.073	0.001	0.001	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.865	0.948	51.002	0.029	0.029	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.095	-0.050	53.934	0.001	0.001	0.000	0.000	0.000	0.000
114	A	113	TRP	0	-0.096	-0.061	48.042	0.001	0.001	0.000	0.000	0.000	0.000
115	A	114	VAL	0	-0.025	-0.003	52.560	0.001	0.001	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.895	0.954	55.538	0.017	0.017	0.000	0.000	0.000	0.000
117	A	116	VAL	0	0.004	-0.004	59.317	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	117	HIS	0	0.022	0.004	57.765	0.000	0.000	0.000	0.000	0.000	0.000
119	A	118	THR	0	-0.049	-0.035	57.052	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.796	-0.874	55.504	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.102	0.003	51.744	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	121	PRO	0	0.033	-0.004	48.742	0.001	0.001	0.000	0.000	0.000	0.000
123	A	122	ILE	0	0.014	-0.026	48.644	0.001	0.001	0.000	0.000	0.000	0.000
124	A	123	LYS	1	0.772	0.866	43.514	0.025	0.025	0.000	0.000	0.000	0.000
125	A	124	ILE	0	0.051	0.056	43.880	0.002	0.002	0.000	0.000	0.000	0.000
126	A	125	TYR	0	-0.068	-0.072	36.834	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	126	GLN	0	0.034	0.035	37.961	0.007	0.007	0.000	0.000	0.000	0.000
128	A	127	ILE	0	-0.057	-0.029	32.463	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	128	VAL	0	-0.024	0.013	35.061	0.005	0.005	0.000	0.000	0.000	0.000
130	A	129	ASN	0	-0.006	-0.013	32.725	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	130	THR	0	0.014	0.025	33.008	0.001	0.001	0.000	0.000	0.000	0.000
132	A	131	PHE	0	0.011	-0.010	32.801	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	132	ARG	1	0.946	0.933	29.224	0.110	0.110	0.000	0.000	0.000	0.000
134	A	133	TYR	0	-0.007	0.018	31.813	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.811	-0.882	27.295	-0.151	-0.151	0.000	0.000	0.000	0.000
136	A	135	THR	0	0.015	0.003	30.327	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	136	LYS	1	0.836	0.922	26.348	0.139	0.139	0.000	0.000	0.000	0.000
138	A	137	HIS	0	0.057	0.032	20.470	0.036	0.036	0.000	0.000	0.000	0.000
139	A	138	THR	0	0.013	-0.001	22.602	0.001	0.001	0.000	0.000	0.000	0.000
140	A	139	ARG	1	0.897	0.941	15.632	0.367	0.367	0.000	0.000	0.000	0.000
141	A	140	PRO	0	0.087	0.033	17.527	0.011	0.011	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.023	0.009	19.300	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	142	ILE	0	0.044	0.015	17.754	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	143	ARG	1	0.787	0.919	22.044	0.193	0.193	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.007	-0.010	23.105	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.849	0.964	26.114	0.103	0.103	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.849	-0.951	28.989	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	147	ILE	0	-0.074	-0.022	28.053	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	MET	0	-0.011	-0.001	26.485	0.010	0.010	0.000	0.000	0.000	0.000
150	A	149	THR	0	-0.073	-0.052	27.338	0.012	0.012	0.000	0.000	0.000	0.000
151	A	150	PHE	0	-0.020	-0.012	29.095	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	151	LYS	1	0.865	0.959	31.558	0.048	0.048	0.000	0.000	0.000	0.000
153	A	152	GLU	-1	-0.799	-0.902	33.559	-0.052	-0.052	0.000	0.000	0.000	0.000
154	A	153	ALA	0	-0.012	-0.044	36.154	0.005	0.005	0.000	0.000	0.000	0.000
155	A	154	HIS	0	-0.039	-0.039	38.706	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	155	THR	0	0.025	0.031	42.069	0.003	0.003	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.012	0.015	44.778	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	157	HIS	0	-0.013	-0.013	45.210	0.003	0.003	0.000	0.000	0.000	0.000
159	A	158	SER	0	-0.026	-0.022	50.376	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	THR	0	0.033	-0.007	52.145	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	LYS	1	0.974	0.996	47.758	0.047	0.047	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.947	-0.967	49.039	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.771	-0.880	48.608	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	163	ALA	0	0.026	0.014	46.378	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.850	-0.903	44.473	-0.054	-0.054	0.000	0.000	0.000	0.000
166	A	165	ASN	0	-0.040	-0.043	43.716	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	166	GLN	0	0.023	0.003	41.406	0.001	0.001	0.000	0.000	0.000	0.000
168	A	167	VAL	0	-0.011	0.000	38.935	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	168	LYS	1	0.887	0.938	38.863	0.041	0.041	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.821	-0.875	39.009	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	170	ALA	0	0.048	0.028	37.155	0.000	0.000	0.000	0.000	0.000	0.000
172	A	171	ILE	0	-0.012	-0.012	34.098	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	172	SER	0	-0.019	-0.016	34.016	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	173	ILE	0	-0.022	-0.004	34.278	0.002	0.002	0.000	0.000	0.000	0.000
175	A	174	TYR	0	0.002	-0.002	30.826	0.003	0.003	0.000	0.000	0.000	0.000
176	A	175	LYS	1	0.941	0.998	29.973	0.056	0.056	0.000	0.000	0.000	0.000
177	A	176	LYS	1	0.959	0.987	29.788	0.021	0.021	0.000	0.000	0.000	0.000
178	A	177	PHE	0	0.010	0.007	27.568	0.005	0.005	0.000	0.000	0.000	0.000
179	A	178	PHE	0	0.083	0.025	24.894	0.004	0.004	0.000	0.000	0.000	0.000
180	A	179	ASP	-1	-0.750	-0.833	25.414	-0.049	-0.049	0.000	0.000	0.000	0.000
181	A	180	THR	0	-0.094	-0.049	26.255	0.007	0.007	0.000	0.000	0.000	0.000
182	A	181	LEU	0	0.005	-0.009	23.478	0.011	0.011	0.000	0.000	0.000	0.000
183	A	182	GLY	0	-0.060	-0.034	22.231	0.004	0.004	0.000	0.000	0.000	0.000
184	A	183	ILE	0	-0.046	-0.038	20.230	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	184	PRO	0	0.022	0.029	19.106	0.005	0.005	0.000	0.000	0.000	0.000
186	A	185	TYR	0	-0.039	-0.029	22.214	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	186	LEU	0	0.031	0.011	24.868	0.004	0.004	0.000	0.000	0.000	0.000
188	A	187	ILE	0	-0.047	-0.027	26.920	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	188	SER	0	0.039	0.029	29.357	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	189	LYS	1	0.834	0.911	32.037	0.090	0.090	0.000	0.000	0.000	0.000
191	A	190	ARG	1	0.758	0.845	27.725	0.139	0.139	0.000	0.000	0.000	0.000
192	A	191	PRO	0	0.078	0.058	33.960	0.007	0.007	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.858	-0.930	36.963	-0.078	-0.078	0.000	0.000	0.000	0.000
194	A	193	TRP	0	-0.119	-0.074	35.307	0.011	0.011	0.000	0.000	0.000	0.000
195	A	194	ASP	-1	-0.873	-0.929	32.470	-0.134	-0.134	0.000	0.000	0.000	0.000
196	A	195	LYS	1	0.819	0.918	35.475	0.084	0.084	0.000	0.000	0.000	0.000
197	A	196	PHE	0	-0.010	-0.021	35.393	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	197	PRO	0	0.036	0.001	38.108	0.001	0.001	0.000	0.000	0.000	0.000
199	A	198	GLY	0	0.060	0.047	41.126	0.000	0.000	0.000	0.000	0.000	0.000
200	A	199	ALA	0	-0.081	-0.056	40.495	0.003	0.003	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-0.920	-0.948	42.555	-0.057	-0.057	0.000	0.000	0.000	0.000
202	A	201	TYR	0	0.029	-0.020	39.336	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	202	THR	0	-0.049	-0.030	34.469	0.003	0.003	0.000	0.000	0.000	0.000
204	A	203	MET	0	0.024	0.024	34.904	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	204	ALA	0	-0.016	-0.024	30.077	0.003	0.003	0.000	0.000	0.000	0.000
206	A	205	PHE	0	0.004	0.015	27.245	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.738	-0.860	24.482	-0.162	-0.162	0.000	0.000	0.000	0.000
208	A	207	THR	0	-0.035	-0.033	19.832	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	208	ILE	0	0.009	-0.004	17.003	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	209	PHE	0	-0.007	0.014	14.378	0.018	0.018	0.000	0.000	0.000	0.000
211	A	210	PRO	0	0.032	0.000	10.404	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	211	ASP	-1	-0.742	-0.848	11.414	-0.672	-0.672	0.000	0.000	0.000	0.000
213	A	212	GLY	0	0.003	0.017	12.801	-0.036	-0.036	0.000	0.000	0.000	0.000
214	A	213	ARG	1	0.847	0.924	14.709	0.618	0.618	0.000	0.000	0.000	0.000
215	A	214	THR	0	0.013	-0.007	17.964	0.009	0.009	0.000	0.000	0.000	0.000
216	A	215	MET	0	-0.046	-0.035	20.024	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	216	GLN	0	0.052	0.050	21.942	0.005	0.005	0.000	0.000	0.000	0.000
218	A	217	ILE	0	-0.066	-0.046	22.284	0.001	0.001	0.000	0.000	0.000	0.000
219	A	218	ALA	0	0.004	0.004	25.420	0.013	0.013	0.000	0.000	0.000	0.000
220	A	219	THR	0	-0.102	-0.041	28.941	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	220	VAL	0	0.051	0.033	32.209	0.007	0.007	0.000	0.000	0.000	0.000
222	A	221	HIS	1	0.878	0.942	34.886	0.074	0.074	0.000	0.000	0.000	0.000
223	A	222	ASN	0	0.012	0.024	38.704	0.006	0.006	0.000	0.000	0.000	0.000
224	A	223	LEU	0	0.008	-0.001	41.226	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	224	GLY	0	0.064	0.050	44.695	0.001	0.001	0.000	0.000	0.000	0.000
226	A	225	GLN	0	0.003	-0.006	48.135	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	ASN	0	-0.061	-0.023	46.041	0.003	0.003	0.000	0.000	0.000	0.000
228	A	227	PHE	0	0.019	0.019	42.946	0.001	0.001	0.000	0.000	0.000	0.000
229	A	228	SER	0	0.033	-0.023	48.583	0.001	0.001	0.000	0.000	0.000	0.000
230	A	229	LYS	1	0.894	0.973	51.377	0.042	0.042	0.000	0.000	0.000	0.000
231	A	230	THR	0	-0.002	0.007	50.196	0.001	0.001	0.000	0.000	0.000	0.000
232	A	231	PHE	0	-0.002	-0.014	47.753	0.001	0.001	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.906	-0.939	52.636	-0.027	-0.027	0.000	0.000	0.000	0.000
234	A	233	ILE	0	0.008	0.016	49.994	0.002	0.002	0.000	0.000	0.000	0.000
235	A	234	ILE	0	-0.061	-0.036	54.341	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	235	PHE	0	0.030	0.004	55.327	0.001	0.001	0.000	0.000	0.000	0.000
237	A	236	GLU	-1	-0.859	-0.924	58.858	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	237	THR	0	0.051	0.032	59.856	0.001	0.001	0.000	0.000	0.000	0.000
239	A	238	PRO	0	-0.001	-0.009	60.136	0.001	0.001	0.000	0.000	0.000	0.000
240	A	239	THR	0	-0.075	-0.055	63.076	0.001	0.001	0.000	0.000	0.000	0.000
241	A	240	GLY	0	-0.011	0.004	65.050	0.001	0.001	0.000	0.000	0.000	0.000
242	A	241	ASP	-1	-0.914	-0.948	64.532	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	242	LYS	1	0.805	0.885	61.766	0.022	0.022	0.000	0.000	0.000	0.000
244	A	243	ASP	-1	-0.775	-0.891	56.945	-0.033	-0.033	0.000	0.000	0.000	0.000
245	A	244	TYR	0	-0.063	-0.021	54.323	0.000	0.000	0.000	0.000	0.000	0.000
246	A	245	ALA	0	0.050	0.031	51.634	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	246	TYR	0	-0.058	-0.017	49.223	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	247	GLN	0	0.013	-0.018	45.510	0.002	0.002	0.000	0.000	0.000	0.000
249	A	248	THR	0	-0.027	-0.042	41.321	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	249	CYS	0	-0.029	0.029	39.464	0.001	0.001	0.000	0.000	0.000	0.000
251	A	250	TYR	0	0.059	-0.036	35.272	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	251	GLY	0	-0.014	-0.014	33.372	0.006	0.006	0.000	0.000	0.000	0.000
253	A	252	ILE	0	-0.026	0.008	28.291	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	253	SER	0	0.059	0.021	26.947	0.001	0.001	0.000	0.000	0.000	0.000
255	A	254	ASP	-1	-0.712	-0.820	23.855	-0.045	-0.045	0.000	0.000	0.000	0.000
256	A	255	ARG	1	0.950	0.973	22.100	0.141	0.141	0.000	0.000	0.000	0.000
257	A	256	VAL	0	-0.017	0.018	21.355	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	257	ILE	0	0.100	0.062	20.497	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	258	ALA	0	-0.008	0.008	18.188	0.013	0.013	0.000	0.000	0.000	0.000
260	A	259	SER	0	-0.023	-0.042	16.781	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	260	ILE	0	-0.089	-0.046	17.167	0.000	0.000	0.000	0.000	0.000	0.000
262	A	261	ILE	0	-0.056	-0.039	13.829	0.017	0.017	0.000	0.000	0.000	0.000
263	A	262	ALA	0	0.011	-0.005	12.491	0.018	0.018	0.000	0.000	0.000	0.000
264	A	263	ILE	0	-0.005	-0.001	12.982	0.012	0.012	0.000	0.000	0.000	0.000
265	A	264	HIS	1	0.808	0.922	14.064	0.024	0.024	0.000	0.000	0.000	0.000
266	A	265	GLY	0	-0.029	0.007	11.804	0.027	0.027	0.000	0.000	0.000	0.000
267	A	266	ASP	-1	-0.753	-0.881	8.494	0.311	0.311	0.000	0.000	0.000	0.000
268	A	267	GLU	-1	-0.869	-0.931	3.156	-1.866	-1.198	0.085	-0.263	-0.490	-0.001
269	A	268	LYS	1	0.859	0.940	5.827	-0.370	-0.370	0.000	0.000	0.000	0.000
270	A	269	GLY	0	-0.015	-0.023	8.561	-0.038	-0.038	0.000	0.000	0.000	0.000
271	A	270	LEU	0	-0.032	-0.013	10.520	-0.105	-0.105	0.000	0.000	0.000	0.000
272	A	271	ILE	0	-0.003	0.001	12.739	0.020	0.020	0.000	0.000	0.000	0.000
273	A	272	LEU	0	-0.052	-0.028	15.603	-0.024	-0.024	0.000	0.000	0.000	0.000
274	A	273	PRO	0	0.089	0.051	18.388	0.010	0.010	0.000	0.000	0.000	0.000
275	A	274	PRO	0	0.031	0.009	21.360	0.005	0.005	0.000	0.000	0.000	0.000
276	A	275	ILE	0	-0.031	-0.008	24.094	0.004	0.004	0.000	0.000	0.000	0.000
277	A	276	VAL	0	0.021	-0.001	22.187	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	277	ALA	0	0.018	0.024	22.739	0.006	0.006	0.000	0.000	0.000	0.000
279	A	278	PRO	0	-0.066	-0.020	22.526	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	279	ILE	0	-0.024	-0.019	24.167	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	280	GLN	0	-0.011	-0.001	23.816	0.012	0.012	0.000	0.000	0.000	0.000
282	A	281	VAL	0	0.009	-0.003	24.473	0.009	0.009	0.000	0.000	0.000	0.000
283	A	282	VAL	0	0.023	0.025	22.936	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	283	ILE	0	-0.047	-0.020	25.341	0.006	0.006	0.000	0.000	0.000	0.000
285	A	284	VAL	0	0.028	-0.003	23.275	0.001	0.001	0.000	0.000	0.000	0.000
286	A	285	PRO	0	0.015	0.021	26.769	0.001	0.001	0.000	0.000	0.000	0.000
287	A	286	LEU	0	-0.063	-0.031	25.649	0.007	0.007	0.000	0.000	0.000	0.000
288	A	287	ILE	0	0.022	0.018	29.168	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	288	PHE	0	0.015	-0.010	28.865	0.008	0.008	0.000	0.000	0.000	0.000
290	A	289	LYS	1	0.955	0.972	33.534	-0.110	-0.110	0.000	0.000	0.000	0.000
291	A	290	GLY	0	0.001	0.012	36.549	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	291	LYS	1	0.922	0.960	37.231	-0.090	-0.090	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.846	-0.931	35.965	0.101	0.101	0.000	0.000	0.000	0.000
294	A	293	ASP	-1	-0.919	-0.962	36.514	0.083	0.083	0.000	0.000	0.000	0.000
295	A	294	ILE	0	0.037	0.009	37.756	0.001	0.001	0.000	0.000	0.000	0.000
296	A	295	VAL	0	0.009	0.022	32.217	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	296	MET	0	0.030	0.010	34.074	0.000	0.000	0.000	0.000	0.000	0.000
298	A	297	GLU	-1	-0.937	-0.961	35.512	0.076	0.076	0.000	0.000	0.000	0.000
299	A	298	LYS	1	0.903	0.916	35.193	-0.085	-0.085	0.000	0.000	0.000	0.000
300	A	299	ALA	0	-0.034	-0.013	32.405	0.000	0.000	0.000	0.000	0.000	0.000
301	A	300	LYS	1	0.959	0.981	33.707	-0.088	-0.088	0.000	0.000	0.000	0.000
302	A	301	GLH	0	-0.030	0.000	36.441	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	302	ILE	0	0.000	-0.021	31.403	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	303	TYR	0	0.001	-0.003	32.383	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	304	GLU	-1	-0.782	-0.887	34.358	0.058	0.058	0.000	0.000	0.000	0.000
306	A	305	LYS	1	0.912	0.967	36.391	-0.061	-0.061	0.000	0.000	0.000	0.000
307	A	306	LEU	0	-0.022	-0.026	30.435	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	307	LYS	1	0.754	0.867	34.155	-0.061	-0.061	0.000	0.000	0.000	0.000
309	A	308	GLY	0	-0.033	0.004	35.463	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	309	LYS	1	0.841	0.920	32.481	-0.047	-0.047	0.000	0.000	0.000	0.000
311	A	310	PHE	0	-0.008	-0.016	30.233	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	311	ARG	1	0.885	0.963	26.994	-0.054	-0.054	0.000	0.000	0.000	0.000
313	A	312	VAL	0	-0.002	-0.007	28.301	0.009	0.009	0.000	0.000	0.000	0.000
314	A	313	HIS	0	0.023	0.011	26.129	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	314	ILE	0	0.034	0.023	27.801	0.009	0.009	0.000	0.000	0.000	0.000
316	A	315	ASP	-1	-0.804	-0.872	24.395	0.190	0.190	0.000	0.000	0.000	0.000
317	A	316	ASP	-1	-0.893	-0.946	27.644	0.115	0.115	0.000	0.000	0.000	0.000
318	A	317	ARG	1	0.740	0.823	21.864	-0.207	-0.207	0.000	0.000	0.000	0.000
319	A	318	ASP	-1	-0.869	-0.898	28.856	0.153	0.153	0.000	0.000	0.000	0.000
320	A	319	ILE	0	0.018	-0.002	22.767	0.011	0.011	0.000	0.000	0.000	0.000
321	A	320	ARG	1	0.935	0.973	17.407	-0.367	-0.367	0.000	0.000	0.000	0.000
322	A	321	PRO	0	0.107	0.033	22.347	0.015	0.015	0.000	0.000	0.000	0.000
323	A	322	GLY	0	-0.028	-0.004	19.265	0.012	0.012	0.000	0.000	0.000	0.000
324	A	323	ARG	1	1.027	1.015	17.706	-0.310	-0.310	0.000	0.000	0.000	0.000
325	A	324	LYS	1	0.864	0.947	18.441	-0.165	-0.165	0.000	0.000	0.000	0.000
326	A	325	PHE	0	-0.019	-0.034	18.183	0.005	0.005	0.000	0.000	0.000	0.000
327	A	326	ASN	0	-0.067	-0.036	11.973	0.005	0.005	0.000	0.000	0.000	0.000
328	A	327	ASP	-1	-0.813	-0.888	15.128	0.329	0.329	0.000	0.000	0.000	0.000
329	A	328	TRP	0	-0.076	-0.091	17.325	-0.013	-0.013	0.000	0.000	0.000	0.000
330	A	329	GLU	-1	-0.900	-0.970	12.530	0.540	0.540	0.000	0.000	0.000	0.000
331	A	330	ILE	0	0.068	0.052	11.755	-0.029	-0.029	0.000	0.000	0.000	0.000
332	A	331	LYS	1	0.813	0.891	13.778	-0.266	-0.266	0.000	0.000	0.000	0.000
333	A	332	GLY	0	0.006	0.003	15.788	-0.047	-0.047	0.000	0.000	0.000	0.000
334	A	333	VAL	0	-0.046	-0.018	16.665	-0.034	-0.034	0.000	0.000	0.000	0.000
335	A	334	PRO	0	-0.012	0.005	19.411	0.014	0.014	0.000	0.000	0.000	0.000
336	A	335	LEU	0	0.014	0.008	20.309	0.012	0.012	0.000	0.000	0.000	0.000
337	A	336	ARG	1	0.880	0.937	17.340	-0.290	-0.290	0.000	0.000	0.000	0.000
338	A	337	ILE	0	0.007	-0.010	23.185	0.000	0.000	0.000	0.000	0.000	0.000
339	A	338	GLU	-1	-0.845	-0.892	22.183	0.241	0.241	0.000	0.000	0.000	0.000
340	A	339	VAL	0	0.028	0.006	26.549	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	340	GLY	0	0.035	0.015	30.171	0.003	0.003	0.000	0.000	0.000	0.000
342	A	341	PRO	0	0.040	-0.003	31.068	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	342	LYS	1	0.816	0.896	32.878	-0.119	-0.119	0.000	0.000	0.000	0.000
344	A	343	ASP	-1	-0.836	-0.925	30.362	0.139	0.139	0.000	0.000	0.000	0.000
345	A	344	ILE	0	0.054	0.026	32.942	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	345	GLU	-1	-0.924	-0.934	35.914	0.098	0.098	0.000	0.000	0.000	0.000
347	A	346	ASN	0	-0.013	-0.007	35.369	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	347	LYS	1	0.861	0.930	37.519	-0.080	-0.080	0.000	0.000	0.000	0.000
349	A	348	LYS	1	0.822	0.904	32.780	-0.097	-0.097	0.000	0.000	0.000	0.000
350	A	349	ILE	0	0.019	0.017	30.174	0.001	0.001	0.000	0.000	0.000	0.000
351	A	350	THR	0	-0.047	-0.040	25.846	0.003	0.003	0.000	0.000	0.000	0.000
352	A	351	LEU	0	-0.035	-0.015	25.284	0.003	0.003	0.000	0.000	0.000	0.000
353	A	352	PHE	0	0.018	-0.008	15.446	0.006	0.006	0.000	0.000	0.000	0.000
354	A	353	ARG	1	0.860	0.915	19.695	-0.118	-0.118	0.000	0.000	0.000	0.000
355	A	354	ARG	1	0.734	0.922	11.279	-0.348	-0.348	0.000	0.000	0.000	0.000
356	A	355	ASP	-1	-0.691	-0.859	15.425	0.126	0.126	0.000	0.000	0.000	0.000
357	A	356	THR	0	-0.060	-0.052	14.867	0.001	0.001	0.000	0.000	0.000	0.000
358	A	357	MET	0	-0.100	-0.039	10.085	0.056	0.056	0.000	0.000	0.000	0.000
359	A	358	GLU	-1	-0.821	-0.860	15.953	0.169	0.169	0.000	0.000	0.000	0.000
360	A	359	LYS	1	0.820	0.875	18.996	-0.243	-0.243	0.000	0.000	0.000	0.000
361	A	360	PHE	0	0.026	0.024	21.663	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	361	GLN	0	-0.015	-0.004	25.361	0.000	0.000	0.000	0.000	0.000	0.000
363	A	362	VAL	0	0.016	0.004	28.750	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	363	ASP	-1	-0.798	-0.891	31.800	0.088	0.088	0.000	0.000	0.000	0.000
365	A	364	GLU	-1	-0.786	-0.856	35.151	0.080	0.080	0.000	0.000	0.000	0.000
366	A	365	THR	0	-0.041	-0.031	36.091	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	366	GLN	0	0.023	0.000	35.465	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	367	LEU	0	0.002	0.020	30.903	0.000	0.000	0.000	0.000	0.000	0.000
369	A	368	MET	0	0.001	0.009	32.970	0.001	0.001	0.000	0.000	0.000	0.000
370	A	369	GLU	-1	-0.816	-0.885	33.698	0.054	0.054	0.000	0.000	0.000	0.000
371	A	370	VAL	0	0.048	0.021	29.340	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	371	VAL	0	-0.004	0.002	28.551	0.001	0.001	0.000	0.000	0.000	0.000
373	A	372	GLU	-1	-0.827	-0.888	28.922	0.046	0.046	0.000	0.000	0.000	0.000
374	A	373	LYS	1	0.902	0.927	29.673	-0.052	-0.052	0.000	0.000	0.000	0.000
375	A	374	THR	0	-0.068	-0.059	24.698	0.001	0.001	0.000	0.000	0.000	0.000
376	A	375	LEU	0	-0.003	-0.002	24.533	0.003	0.003	0.000	0.000	0.000	0.000
377	A	376	ASN	0	-0.069	-0.039	25.525	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	377	ASN	0	0.027	-0.001	24.366	0.006	0.006	0.000	0.000	0.000	0.000
379	A	378	ILE	0	-0.001	0.010	20.162	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	379	MET	0	-0.025	0.015	21.583	-0.008	-0.008	0.000	0.000	0.000	0.000
381	A	380	GLU	-1	-0.912	-0.959	22.435	0.012	0.012	0.000	0.000	0.000	0.000
382	A	381	ASN	0	0.042	0.033	18.985	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	382	ILE	0	0.017	0.003	17.567	-0.020	-0.020	0.000	0.000	0.000	0.000
384	A	383	LYS	1	0.780	0.882	18.635	0.009	0.009	0.000	0.000	0.000	0.000
385	A	384	ASN	0	-0.014	0.009	21.168	-0.024	-0.024	0.000	0.000	0.000	0.000
386	A	385	ARG	1	0.906	0.935	13.861	-0.075	-0.075	0.000	0.000	0.000	0.000
387	A	386	ALA	0	-0.034	-0.012	16.984	-0.039	-0.039	0.000	0.000	0.000	0.000
388	A	387	TRP	0	0.041	-0.004	18.000	-0.036	-0.036	0.000	0.000	0.000	0.000
389	A	388	GLU	-1	-0.912	-0.953	18.298	-0.091	-0.091	0.000	0.000	0.000	0.000
390	A	389	LYS	1	0.838	0.911	12.404	0.396	0.396	0.000	0.000	0.000	0.000
391	A	390	PHE	0	-0.016	0.012	16.639	-0.042	-0.042	0.000	0.000	0.000	0.000
392	A	391	GLU	-1	-0.752	-0.868	19.348	-0.128	-0.128	0.000	0.000	0.000	0.000
393	A	392	ASN	0	-0.039	-0.007	17.076	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	393	PHE	0	-0.063	-0.056	13.418	-0.030	-0.030	0.000	0.000	0.000	0.000
395	A	394	ILE	0	-0.012	0.012	19.442	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	395	THR	0	-0.025	-0.004	23.172	0.005	0.005	0.000	0.000	0.000	0.000
397	A	396	ILE	0	-0.050	-0.028	25.373	0.001	0.001	0.000	0.000	0.000	0.000
398	A	397	LEU	0	0.009	0.020	27.926	0.004	0.004	0.000	0.000	0.000	0.000
399	A	398	GLU	-1	-0.923	-0.980	31.037	-0.118	-0.118	0.000	0.000	0.000	0.000
400	A	399	ASP	-1	-0.891	-0.959	33.851	-0.107	-0.107	0.000	0.000	0.000	0.000
401	A	400	ILE	0	-0.038	-0.019	33.488	-0.012	-0.012	0.000	0.000	0.000	0.000
402	A	401	ASN	0	0.028	0.020	32.603	0.001	0.001	0.000	0.000	0.000	0.000
403	A	402	PRO	0	0.031	0.008	31.584	-0.012	-0.012	0.000	0.000	0.000	0.000
404	A	403	ASP	-1	-0.937	-0.987	30.226	-0.200	-0.200	0.000	0.000	0.000	0.000
405	A	404	GLU	-1	-0.888	-0.946	28.571	-0.181	-0.181	0.000	0.000	0.000	0.000
406	A	405	ILE	0	0.017	0.010	26.941	-0.022	-0.022	0.000	0.000	0.000	0.000
407	A	406	LYS	1	0.832	0.910	25.481	0.180	0.180	0.000	0.000	0.000	0.000
408	A	407	ASN	0	-0.041	-0.014	24.065	-0.047	-0.047	0.000	0.000	0.000	0.000
409	A	408	ILE	0	0.033	0.023	22.674	-0.031	-0.031	0.000	0.000	0.000	0.000
410	A	409	LEU	0	-0.043	-0.027	21.703	-0.026	-0.026	0.000	0.000	0.000	0.000
411	A	410	SER	0	-0.124	-0.069	19.371	-0.048	-0.048	0.000	0.000	0.000	0.000
412	A	411	GLU	-1	-0.965	-0.986	17.144	-0.382	-0.382	0.000	0.000	0.000	0.000
413	A	412	LYS	1	0.890	0.970	16.514	0.242	0.242	0.000	0.000	0.000	0.000
414	A	413	ARG	1	0.799	0.899	13.253	0.694	0.694	0.000	0.000	0.000	0.000
415	A	414	GLY	0	0.019	0.014	18.498	0.028	0.028	0.000	0.000	0.000	0.000
416	A	415	VAL	0	-0.039	-0.029	19.566	0.009	0.009	0.000	0.000	0.000	0.000
417	A	416	ILE	0	0.011	-0.007	23.275	0.001	0.001	0.000	0.000	0.000	0.000
418	A	417	LEU	0	-0.032	-0.002	26.321	0.011	0.011	0.000	0.000	0.000	0.000
419	A	418	VAL	0	0.033	0.029	29.403	0.000	0.000	0.000	0.000	0.000	0.000
420	A	419	PRO	0	0.028	0.026	32.574	0.005	0.005	0.000	0.000	0.000	0.000
421	A	420	PHE	0	-0.028	-0.008	36.080	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	421	LYS	1	0.904	0.949	37.952	0.088	0.088	0.000	0.000	0.000	0.000
423	A	422	GLU	-1	-0.945	-0.967	40.759	-0.076	-0.076	0.000	0.000	0.000	0.000
424	A	423	GLU	-1	-0.926	-0.979	42.446	-0.091	-0.091	0.000	0.000	0.000	0.000
425	A	424	ILE	0	-0.003	0.014	38.010	0.001	0.001	0.000	0.000	0.000	0.000
426	A	425	TYR	0	0.005	-0.009	35.414	-0.011	-0.011	0.000	0.000	0.000	0.000
427	A	426	ASN	0	0.010	-0.013	38.979	0.000	0.000	0.000	0.000	0.000	0.000
428	A	427	GLU	-1	-0.893	-0.956	36.562	-0.124	-0.124	0.000	0.000	0.000	0.000
429	A	428	GLU	-1	-0.826	-0.891	36.550	-0.124	-0.124	0.000	0.000	0.000	0.000
430	A	429	LEU	0	0.056	0.019	33.967	-0.010	-0.010	0.000	0.000	0.000	0.000
431	A	430	GLU	-1	-0.770	-0.870	31.467	-0.168	-0.168	0.000	0.000	0.000	0.000
432	A	431	GLU	-1	-0.999	-0.968	32.030	-0.150	-0.150	0.000	0.000	0.000	0.000
433	A	432	LYS	1	0.841	0.916	33.980	0.129	0.129	0.000	0.000	0.000	0.000
434	A	433	VAL	0	-0.072	-0.063	29.509	-0.009	-0.009	0.000	0.000	0.000	0.000
435	A	434	GLU	-1	-0.878	-0.920	28.521	-0.233	-0.233	0.000	0.000	0.000	0.000
436	A	435	ALA	0	-0.075	-0.046	26.225	-0.027	-0.027	0.000	0.000	0.000	0.000
437	A	436	THR	0	-0.042	-0.039	26.995	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	437	ILE	0	-0.050	-0.012	28.260	-0.006	-0.006	0.000	0.000	0.000	0.000
439	A	438	LEU	0	-0.041	-0.019	25.057	0.004	0.004	0.000	0.000	0.000	0.000
440	A	439	GLY	0	0.030	0.023	29.644	0.010	0.010	0.000	0.000	0.000	0.000
441	A	440	GLU	-1	-0.906	-0.939	32.883	-0.092	-0.092	0.000	0.000	0.000	0.000
442	A	441	THR	0	0.019	-0.006	30.288	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	442	GLU	-1	-0.936	-0.957	33.433	-0.084	-0.084	0.000	0.000	0.000	0.000
444	A	443	TYR	0	-0.044	-0.041	26.371	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	444	LYS	1	0.828	0.915	28.047	0.098	0.098	0.000	0.000	0.000	0.000
446	A	445	GLY	0	0.040	0.020	34.214	0.000	0.000	0.000	0.000	0.000	0.000
447	A	446	ASN	0	-0.035	-0.021	37.570	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	447	LYS	1	0.971	0.964	36.095	0.074	0.074	0.000	0.000	0.000	0.000
449	A	448	TYR	0	-0.013	-0.013	32.509	0.002	0.002	0.000	0.000	0.000	0.000
450	A	449	ILE	0	-0.011	-0.013	32.308	0.003	0.003	0.000	0.000	0.000	0.000
451	A	450	ALA	0	-0.002	0.005	28.195	-0.007	-0.007	0.000	0.000	0.000	0.000
452	A	451	ILE	0	0.022	0.011	27.464	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	452	ALA	0	0.050	0.018	23.051	-0.012	-0.012	0.000	0.000	0.000	0.000
454	A	453	LYS	1	0.945	0.981	20.554	0.316	0.316	0.000	0.000	0.000	0.000
455	A	454	THR	0	0.036	0.035	21.469	-0.015	-0.015	0.000	0.000	0.000	0.000
456	A	455	TYR	0	-0.112	-0.087	14.469	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:0:MET)