FMO DATABASE

FMODB ID: 769GK

Calculation Name: 1YF2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YF2

Chain ID: A

ChEMBL ID:

UniProt ID: Q57594

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	425
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6913764.866673
FMO2-HF: Nuclear repulsion	6745472.337881
FMO2-HF: Total energy	-168292.528793
FMO2-MP2: Total energy	-168789.716593

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:1:MED)

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

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.
-39.286	-48.791	29.969	-10.097	-10.368	0.048

Interaction energy analysis for fragmet #1(A:1:MED)

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 : 0.037

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	3	TYR	0	-0.025	-0.019	3.900	-0.740	1.225	-0.015	-0.985	-0.965	0.000
4	A	4	LYS	1	0.868	0.927	6.340	1.926	1.926	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.836	-0.908	8.530	-1.107	-1.107	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.822	-0.907	11.242	-0.859	-0.859	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.066	-0.029	12.131	0.106	0.106	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.025	0.027	15.972	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.787	0.868	17.258	0.579	0.579	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.870	0.951	20.139	0.165	0.165	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.013	-0.018	23.138	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.853	-0.890	25.060	-0.125	-0.125	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.061	-0.033	22.829	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.008	-0.006	24.247	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.917	-0.973	20.878	-0.376	-0.376	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.059	-0.018	19.135	-0.056	-0.056	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.007	-0.007	14.859	0.014	0.014	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.868	-0.940	16.944	-0.118	-0.118	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.794	-0.881	13.767	-0.169	-0.169	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.116	-0.062	11.369	0.026	0.026	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.779	-0.879	17.910	-0.087	-0.087	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.076	-0.035	21.405	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.036	0.036	23.215	0.024	0.024	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.792	-0.894	25.418	-0.091	-0.091	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.007	-0.005	25.688	0.014	0.014	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.822	0.865	27.749	0.066	0.066	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.825	-0.885	28.553	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.010	0.024	23.261	0.018	0.018	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.072	-0.013	25.524	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.829	0.902	27.990	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.860	0.932	30.623	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.023	0.020	29.585	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.900	0.954	33.392	0.008	0.008	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.040	0.017	36.120	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.038	0.021	38.424	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.015	-0.023	40.213	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.030	-0.043	43.847	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.002	0.035	46.136	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	LYS	1	1.021	0.977	49.051	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.007	0.005	49.855	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.039	-0.016	52.226	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.015	0.007	54.260	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.768	-0.868	53.742	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.819	-0.931	53.563	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.070	-0.038	50.091	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.063	-0.049	47.019	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.849	0.918	49.429	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.054	-0.019	49.546	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.065	0.052	46.369	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.035	-0.044	42.810	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.037	-0.005	39.908	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.024	-0.017	37.373	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.016	0.006	38.858	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.016	-0.004	34.960	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.920	0.930	38.331	0.035	0.035	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.020	-0.005	37.139	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.885	-0.928	36.776	-0.074	-0.074	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.750	-0.877	36.461	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.024	0.002	31.257	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.034	0.008	32.235	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.098	-0.035	33.287	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.027	-0.017	30.356	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.022	-0.005	25.500	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.872	0.953	18.980	0.211	0.211	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.075	-0.085	20.434	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.006	0.012	26.820	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.007	-0.031	29.532	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.026	-0.009	32.117	0.015	0.015	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.001	0.014	35.629	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.837	0.916	38.588	0.058	0.058	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.000	-0.003	41.684	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.923	0.964	41.519	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.003	0.016	42.948	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.053	0.014	44.784	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.824	-0.926	44.248	0.021	0.021	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.889	-0.911	47.132	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.057	0.009	48.558	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.085	-0.046	41.534	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.033	-0.047	45.757	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.027	0.018	47.751	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.058	-0.038	46.045	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.021	-0.011	43.957	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.032	-0.003	41.473	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	TRP	0	0.002	-0.005	34.198	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.058	0.020	36.452	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.069	-0.022	31.738	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.086	0.037	30.451	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.944	0.977	28.795	-0.076	-0.076	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.023	-0.006	24.004	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.015	0.030	25.008	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.015	-0.022	24.427	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.033	-0.001	27.504	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.039	0.001	29.015	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.021	0.020	31.628	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.012	0.012	34.539	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.001	-0.015	36.782	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.010	0.003	38.520	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.002	0.007	35.118	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.007	0.003	34.378	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.046	0.030	30.939	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.861	-0.906	29.491	-0.172	-0.172	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.005	0.001	25.717	0.013	0.013	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.018	-0.002	26.870	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.017	0.003	22.051	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.029	-0.005	26.464	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.901	0.945	22.568	0.012	0.012	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.028	-0.017	28.707	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.871	-0.934	32.229	0.037	0.037	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.006	-0.002	33.738	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.034	0.042	36.266	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.006	-0.002	35.225	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.062	0.054	38.700	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.064	0.040	39.912	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.035	-0.019	39.743	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.036	-0.011	34.172	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.018	-0.016	32.751	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.039	0.026	32.496	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.014	-0.024	27.456	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.001	-0.013	27.960	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.043	0.013	23.380	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.859	0.911	25.269	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.723	-0.848	23.345	0.089	0.089	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.065	-0.039	19.312	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.004	0.014	20.043	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.002	-0.015	19.679	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.845	-0.932	16.267	0.112	0.112	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.016	-0.021	19.283	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.807	-0.883	17.296	-0.156	-0.156	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.011	0.001	14.273	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.052	0.028	17.606	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.001	0.001	20.718	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.050	-0.061	17.249	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.011	0.010	17.836	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.001	-0.009	21.079	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.025	0.002	22.371	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.842	0.925	19.806	0.454	0.454	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.047	-0.022	23.104	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.867	0.937	26.166	0.203	0.203	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.011	-0.023	28.397	0.017	0.017	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.041	-0.021	28.787	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.051	0.020	26.740	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.026	-0.034	31.821	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.869	0.943	33.452	0.200	0.200	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.051	0.029	34.771	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.015	-0.007	38.008	0.009	0.009	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.005	-0.015	38.306	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.035	0.013	37.288	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.072	0.014	40.926	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.004	0.012	43.893	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.002	-0.013	43.057	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.922	0.963	41.155	0.079	0.079	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.037	-0.008	39.656	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.073	0.027	33.485	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.027	0.026	37.755	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.108	0.033	36.468	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.015	-0.011	35.838	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.004	0.004	35.074	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.027	0.014	30.868	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.854	0.932	31.048	0.032	0.032	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.002	-0.009	31.472	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.070	-0.021	28.119	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.906	0.952	27.155	0.132	0.132	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.030	-0.011	21.836	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.024	0.016	18.507	0.022	0.022	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.016	-0.011	18.859	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.020	0.032	13.450	0.025	0.025	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.096	0.038	12.387	0.058	0.058	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.007	0.011	13.460	-0.047	-0.047	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.805	-0.888	8.487	0.817	0.817	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.706	-0.839	8.383	-0.734	-0.734	0.000	0.000	0.000	0.000
171	A	171	GLN	0	-0.010	0.009	10.174	-0.192	-0.192	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.890	0.953	11.885	-0.279	-0.279	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.053	-0.025	6.688	-0.423	-0.423	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.025	0.000	9.001	-0.168	-0.168	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.007	0.000	10.663	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.904	0.972	8.290	-0.215	-0.215	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.009	0.001	6.996	0.052	0.052	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.000	-0.002	11.053	0.078	0.078	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.006	-0.012	14.560	0.079	0.079	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.818	0.897	12.243	0.183	0.183	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.026	-0.016	12.928	0.042	0.042	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.720	-0.845	16.206	-0.305	-0.305	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.789	-0.869	17.641	-0.109	-0.109	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.009	0.000	18.557	0.029	0.029	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.055	-0.043	19.868	0.027	0.027	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.765	-0.867	22.332	-0.098	-0.098	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.035	0.027	20.937	0.022	0.022	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.057	-0.039	21.850	0.014	0.014	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.812	-0.888	25.815	-0.179	-0.179	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.860	0.916	27.110	0.113	0.113	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.106	-0.058	28.432	0.010	0.010	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.002	-0.003	28.616	0.009	0.009	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.083	0.045	31.896	0.018	0.018	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.981	0.988	33.549	0.069	0.069	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.015	0.007	33.798	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.834	-0.923	35.897	-0.124	-0.124	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.842	0.915	35.435	0.080	0.080	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.003	0.001	37.277	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.865	0.925	39.985	0.098	0.098	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.936	0.974	40.871	0.090	0.090	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.029	0.015	43.830	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.042	-0.033	42.316	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	MET	0	-0.024	0.005	45.916	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	HIS	0	0.062	0.026	47.757	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.962	0.978	46.546	0.045	0.045	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.006	0.010	46.915	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.010	0.004	49.935	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.066	-0.042	52.988	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.865	0.915	54.162	0.038	0.038	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.060	0.033	53.777	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.084	-0.070	48.751	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	GLY	0	-0.005	-0.004	52.727	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	HIS	1	0.818	0.909	54.408	0.039	0.039	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.001	-0.007	56.958	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.873	0.932	59.520	0.023	0.023	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.023	-0.012	57.056	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.868	0.948	62.889	0.033	0.033	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.966	0.974	64.302	0.021	0.021	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.035	-0.006	63.810	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.868	-0.932	66.022	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.066	-0.030	60.316	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.027	-0.008	61.062	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.957	-0.971	60.093	-0.028	-0.028	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.018	0.010	58.986	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.031	0.010	57.831	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.813	-0.910	60.697	-0.025	-0.025	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.871	-0.924	61.451	-0.032	-0.032	0.000	0.000	0.000	0.000
228	A	228	TRP	0	-0.143	-0.079	55.108	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.831	-0.905	62.546	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.063	-0.039	63.416	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.013	0.012	64.559	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.818	-0.890	64.902	-0.041	-0.041	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.005	0.001	59.745	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.863	0.914	63.657	0.041	0.041	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.798	-0.896	66.882	-0.041	-0.041	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.022	0.005	61.632	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	PHE	0	-0.039	-0.041	57.911	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.835	-0.900	63.468	-0.052	-0.052	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.022	-0.019	62.408	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.855	0.937	61.975	0.059	0.059	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.015	-0.012	62.405	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.073	0.045	61.129	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.032	-0.035	61.717	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	THR	0	0.007	-0.017	59.929	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.021	0.033	60.655	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.048	0.000	62.469	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.041	0.012	59.234	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.924	0.963	62.032	0.067	0.067	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.899	0.961	64.142	0.064	0.064	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.112	0.042	60.947	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.806	-0.887	61.243	-0.067	-0.067	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.050	-0.034	62.034	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	TRP	0	-0.022	-0.021	56.279	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.922	-0.952	56.616	-0.097	-0.097	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.029	-0.020	54.320	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.022	0.007	55.482	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.935	-0.973	53.412	-0.093	-0.093	0.000	0.000	0.000	0.000
258	A	258	ILE	0	-0.002	0.007	53.998	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	ASN	0	-0.009	0.008	49.890	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	TRP	0	0.015	0.000	53.299	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.011	-0.014	50.889	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.012	-0.022	51.667	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	PRO	0	0.044	-0.006	51.602	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.017	0.003	47.403	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.763	-0.869	47.446	-0.113	-0.113	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.010	0.004	46.604	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.041	-0.018	46.498	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.831	0.901	43.198	0.121	0.121	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.012	-0.003	41.975	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.076	-0.042	39.235	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.861	-0.931	40.326	-0.104	-0.104	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.899	0.971	36.808	0.164	0.164	0.000	0.000	0.000	0.000
273	A	273	ILE	0	0.045	0.021	42.190	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	TYR	0	-0.097	-0.061	43.219	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.032	0.008	44.575	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.027	0.014	45.850	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.041	-0.019	45.674	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.001	0.013	47.628	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.824	-0.884	47.372	-0.118	-0.118	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.882	0.938	48.551	0.102	0.102	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.854	0.932	48.416	0.114	0.114	0.000	0.000	0.000	0.000
282	A	282	VAL	0	0.023	0.011	54.010	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	THR	0	0.059	0.009	57.386	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.935	0.944	59.794	0.070	0.070	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.001	0.002	62.217	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.001	-0.005	61.820	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.025	0.000	61.323	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.755	-0.878	63.777	-0.062	-0.062	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.842	0.922	67.277	0.065	0.065	0.000	0.000	0.000	0.000
290	A	290	CYS	0	-0.109	-0.047	65.268	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	ASN	0	-0.026	0.002	67.412	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.056	-0.009	61.038	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	ASN	0	-0.005	-0.017	62.933	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.002	0.006	58.039	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.052	-0.018	56.453	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	PRO	0	0.096	0.045	57.164	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.920	0.967	49.874	0.091	0.091	0.000	0.000	0.000	0.000
298	A	298	GLY	0	-0.004	0.006	52.433	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.020	0.002	53.409	0.003	0.003	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.029	-0.007	53.111	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	301	ILE	0	-0.010	0.003	51.945	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	ILE	0	0.024	-0.007	53.086	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.007	-0.020	53.103	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.029	-0.007	55.144	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.898	0.923	57.170	0.064	0.064	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.018	0.013	54.577	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.031	0.003	50.417	0.002	0.002	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.026	0.055	52.756	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.034	0.018	53.029	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	TYR	0	-0.040	-0.013	45.696	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.008	-0.005	49.700	0.002	0.002	0.000	0.000	0.000	0.000
312	A	312	ALA	0	-0.032	-0.009	48.096	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	313	VAL	0	0.034	0.019	48.633	0.004	0.004	0.000	0.000	0.000	0.000
314	A	314	LEU	0	0.023	0.016	48.854	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.034	-0.025	45.754	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	VAL	0	-0.030	-0.028	48.781	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.910	-0.941	51.503	-0.079	-0.079	0.000	0.000	0.000	0.000
318	A	318	SER	0	-0.003	-0.029	53.393	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	319	THR	0	0.004	0.011	55.525	0.003	0.003	0.000	0.000	0.000	0.000
320	A	320	PHE	0	0.004	-0.014	56.090	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	321	ASN	0	0.068	0.052	56.610	0.003	0.003	0.000	0.000	0.000	0.000
322	A	322	GLN	0	0.075	0.035	59.097	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	GLY	0	-0.053	-0.019	57.489	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	CYS	0	-0.064	-0.032	55.153	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.884	0.938	57.645	0.065	0.065	0.000	0.000	0.000	0.000
326	A	326	GLY	0	-0.001	0.019	57.709	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.034	-0.022	57.279	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	PHE	0	0.031	0.015	58.401	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	329	GLN	0	0.048	0.006	57.593	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.824	0.915	61.693	0.046	0.046	0.000	0.000	0.000	0.000
331	A	331	ASN	0	0.025	-0.001	63.796	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	ASN	0	-0.012	0.009	58.336	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	ASP	-1	-0.830	-0.917	59.094	-0.054	-0.054	0.000	0.000	0.000	0.000
334	A	334	SER	0	-0.066	-0.033	60.934	0.001	0.001	0.000	0.000	0.000	0.000
335	A	335	VAL	0	0.000	0.003	57.452	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.035	-0.018	51.102	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	337	THR	0	0.006	-0.025	53.326	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.795	-0.871	47.525	-0.084	-0.084	0.000	0.000	0.000	0.000
339	A	339	PHE	0	-0.009	0.003	50.070	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	TYR	0	0.017	-0.032	51.794	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	ALA	0	-0.006	0.017	49.984	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	TYR	0	-0.036	-0.063	43.251	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	TYR	0	0.019	0.002	49.784	0.001	0.001	0.000	0.000	0.000	0.000
344	A	344	LEU	0	0.028	0.001	53.126	0.002	0.002	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.830	0.906	45.587	0.097	0.097	0.000	0.000	0.000	0.000
346	A	346	PHE	0	-0.051	-0.029	50.431	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.912	0.985	51.296	0.053	0.053	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.873	0.939	49.091	0.082	0.082	0.000	0.000	0.000	0.000
349	A	349	ASN	0	-0.014	-0.020	51.552	0.002	0.002	0.000	0.000	0.000	0.000
350	A	350	LEU	0	0.006	0.016	54.819	0.002	0.002	0.000	0.000	0.000	0.000
351	A	351	LEU	0	0.022	0.008	55.261	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.829	-0.916	52.614	-0.070	-0.070	0.000	0.000	0.000	0.000
353	A	353	ASN	0	-0.061	-0.031	57.426	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	LEU	0	0.002	0.011	60.425	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	SER	0	0.012	0.000	59.541	0.000	0.000	0.000	0.000	0.000	0.000
356	A	356	GLY	0	-0.092	-0.059	61.040	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.014	0.024	61.822	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	SER	0	0.013	-0.006	64.564	0.002	0.002	0.000	0.000	0.000	0.000
359	A	359	THR	0	0.004	0.004	64.074	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	360	PHE	0	-0.064	-0.030	61.559	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	361	LYS	1	0.927	0.973	57.133	0.061	0.061	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.759	-0.869	60.328	-0.061	-0.061	0.000	0.000	0.000	0.000
363	A	363	LEU	0	-0.069	-0.028	58.761	0.002	0.002	0.000	0.000	0.000	0.000
364	A	364	SER	0	0.017	-0.024	61.971	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	365	LYS	1	0.945	0.961	64.623	0.050	0.050	0.000	0.000	0.000	0.000
366	A	366	SER	0	0.068	0.036	65.941	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	MET	0	-0.047	0.024	64.005	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	LEU	0	0.008	-0.007	59.389	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.881	-0.961	63.078	-0.048	-0.048	0.000	0.000	0.000	0.000
370	A	370	ASN	0	0.045	0.021	65.873	0.001	0.001	0.000	0.000	0.000	0.000
371	A	371	PHE	0	-0.039	-0.001	58.646	0.001	0.001	0.000	0.000	0.000	0.000
372	A	372	LYS	1	0.902	0.934	63.668	0.038	0.038	0.000	0.000	0.000	0.000
373	A	373	ILE	0	-0.055	-0.029	59.236	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	374	PRO	0	0.020	0.023	57.612	0.002	0.002	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.015	0.027	59.995	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	376	PRO	0	0.014	0.021	56.585	0.002	0.002	0.000	0.000	0.000	0.000
377	A	377	PRO	0	0.083	0.052	58.420	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	LEU	0	0.036	0.004	56.223	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.808	-0.892	53.278	-0.058	-0.058	0.000	0.000	0.000	0.000
380	A	380	GLU	-1	-0.673	-0.816	53.384	-0.046	-0.046	0.000	0.000	0.000	0.000
381	A	381	GLN	0	-0.013	-0.014	52.691	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	382	LYS	1	0.883	0.925	50.703	0.055	0.055	0.000	0.000	0.000	0.000
383	A	383	GLN	0	0.000	0.005	48.891	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	384	ILE	0	-0.003	0.011	47.794	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	385	ALA	0	0.033	0.017	47.511	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	386	LYS	1	0.923	0.976	41.479	0.088	0.088	0.000	0.000	0.000	0.000
387	A	387	ILE	0	0.001	0.018	43.288	-0.007	-0.007	0.000	0.000	0.000	0.000
388	A	388	LEU	0	0.000	0.003	42.389	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	389	SER	0	0.012	-0.012	42.208	-0.007	-0.007	0.000	0.000	0.000	0.000
390	A	390	SER	0	-0.046	-0.045	39.251	-0.009	-0.009	0.000	0.000	0.000	0.000
391	A	391	VAL	0	-0.007	0.003	37.748	-0.008	-0.008	0.000	0.000	0.000	0.000
392	A	392	ASP	-1	-0.757	-0.843	37.152	-0.111	-0.111	0.000	0.000	0.000	0.000
393	A	393	LYS	1	0.948	0.977	35.004	0.141	0.141	0.000	0.000	0.000	0.000
394	A	394	SER	0	-0.012	-0.012	33.336	-0.013	-0.013	0.000	0.000	0.000	0.000
395	A	395	ILE	0	-0.037	-0.019	32.303	-0.011	-0.011	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.837	-0.919	32.298	-0.176	-0.176	0.000	0.000	0.000	0.000
397	A	397	LEU	0	0.014	0.008	29.617	-0.015	-0.015	0.000	0.000	0.000	0.000
398	A	398	LYS	1	0.886	0.951	27.972	0.125	0.125	0.000	0.000	0.000	0.000
399	A	399	LYS	1	0.902	0.943	27.548	0.131	0.131	0.000	0.000	0.000	0.000
400	A	400	GLN	0	0.030	0.019	27.799	-0.024	-0.024	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.908	0.967	21.290	0.261	0.261	0.000	0.000	0.000	0.000
402	A	402	LYS	1	0.837	0.911	23.062	0.189	0.189	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.833	-0.891	23.723	-0.302	-0.302	0.000	0.000	0.000	0.000
404	A	404	LYS	1	0.931	0.967	20.038	0.399	0.399	0.000	0.000	0.000	0.000
405	A	405	LEU	0	0.001	0.003	17.302	-0.051	-0.051	0.000	0.000	0.000	0.000
406	A	406	GLN	0	0.045	0.011	19.428	-0.025	-0.025	0.000	0.000	0.000	0.000
407	A	407	ARG	1	0.847	0.910	21.437	0.334	0.334	0.000	0.000	0.000	0.000
408	A	408	MET	0	-0.006	-0.007	15.142	-0.050	-0.050	0.000	0.000	0.000	0.000
409	A	409	LYS	1	0.863	0.924	16.421	0.309	0.309	0.000	0.000	0.000	0.000
410	A	410	LYS	1	0.959	0.986	17.508	0.396	0.396	0.000	0.000	0.000	0.000
411	A	411	LYS	1	0.953	0.980	14.864	0.935	0.935	0.000	0.000	0.000	0.000
412	A	412	ILE	0	0.040	0.007	11.702	-0.025	-0.025	0.000	0.000	0.000	0.000
413	A	413	MET	0	-0.033	-0.008	14.337	-0.049	-0.049	0.000	0.000	0.000	0.000
414	A	414	GLU	-1	-0.888	-0.942	16.457	-0.521	-0.521	0.000	0.000	0.000	0.000
415	A	415	LEU	0	-0.009	-0.013	13.181	0.026	0.026	0.000	0.000	0.000	0.000
416	A	416	LEU	0	0.025	0.008	9.234	-0.047	-0.047	0.000	0.000	0.000	0.000
417	A	417	LEU	0	-0.091	-0.030	12.751	0.060	0.060	0.000	0.000	0.000	0.000
418	A	418	THR	0	-0.012	-0.019	15.026	0.095	0.095	0.000	0.000	0.000	0.000
419	A	419	GLY	0	0.086	0.050	14.368	-0.086	-0.086	0.000	0.000	0.000	0.000
420	A	420	LYS	1	0.823	0.932	13.638	0.742	0.742	0.000	0.000	0.000	0.000
421	A	421	VAL	0	0.012	0.018	7.933	-0.159	-0.159	0.000	0.000	0.000	0.000
422	A	422	ARG	1	0.755	0.822	7.954	0.822	0.822	0.000	0.000	0.000	0.000
423	A	423	VAL	0	-0.046	-0.008	3.340	-1.636	-1.362	0.008	-0.115	-0.168	-0.001
424	A	424	LYS	1	0.914	0.932	1.901	-41.100	-53.100	29.975	-8.972	-9.003	0.049
425	A	425	THR	0	-0.029	-0.028	3.705	0.828	1.084	0.001	-0.025	-0.232	0.000

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