FMO DATABASE

FMODB ID: 2NY2R

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	OptAll
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	-6912701.672777
FMO2-HF: Nuclear repulsion	6744407.543437
FMO2-HF: Total energy	-168294.12934
FMO2-MP2: Total energy	-168791.108732

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.
-40.26	-52.31	33.863	-10.952	-10.86	0.058

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 : 0.054 / q_NPA : 0.047

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	-0.035	-0.020	3.888	-0.961	0.921	-0.015	-0.926	-0.941	0.001
4	A	4	LYS	1	0.822	0.887	6.598	1.747	1.747	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.774	-0.873	8.732	-1.211	-1.211	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.858	-0.923	12.085	-0.748	-0.748	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.050	-0.007	12.131	0.118	0.118	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.023	0.023	16.029	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.762	0.855	18.239	0.553	0.553	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.870	0.957	20.421	0.208	0.208	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.003	-0.016	22.902	-0.042	-0.042	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.857	-0.911	25.485	-0.144	-0.144	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.030	-0.020	23.433	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.015	-0.009	24.073	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.840	-0.919	20.599	-0.434	-0.434	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.017	-0.015	18.990	-0.067	-0.067	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.018	0.020	14.758	0.020	0.020	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.830	-0.931	17.471	-0.155	-0.155	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.816	-0.894	13.833	-0.196	-0.196	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.113	-0.056	11.306	0.013	0.013	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.793	-0.884	17.902	-0.125	-0.125	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.041	-0.017	21.563	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.027	0.014	23.319	0.027	0.027	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.807	-0.880	25.870	-0.113	-0.113	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.023	0.004	25.613	0.013	0.013	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.815	0.864	27.849	0.087	0.087	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.819	-0.892	28.439	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.012	0.022	23.472	0.016	0.016	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.066	-0.016	25.456	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.816	0.899	27.582	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.869	0.948	30.599	0.016	0.016	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.032	0.028	29.760	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.889	0.941	33.399	0.029	0.029	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.035	0.024	35.974	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.035	0.036	38.402	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.028	-0.026	40.220	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.017	-0.039	43.820	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.020	0.050	46.311	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.996	0.978	49.277	0.016	0.016	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.029	0.007	50.083	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.056	-0.022	52.512	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.002	0.018	54.489	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.751	-0.849	53.827	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.810	-0.923	53.159	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.055	-0.027	49.984	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.053	-0.051	46.865	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.815	0.900	49.346	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.032	-0.023	49.659	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.044	0.046	46.720	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.040	-0.033	43.405	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.045	0.036	39.461	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.002	-0.005	36.891	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.016	-0.015	39.076	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.041	0.026	34.800	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.916	0.943	38.028	0.048	0.048	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.012	0.000	37.085	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.831	-0.884	36.586	-0.089	-0.089	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.747	-0.877	36.220	-0.069	-0.069	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.015	0.005	31.001	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.012	-0.002	32.062	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.096	-0.040	33.773	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.012	-0.016	30.157	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.009	0.000	25.101	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.885	0.973	18.726	0.266	0.266	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.069	-0.073	20.294	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.005	0.020	26.757	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.001	-0.033	29.035	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.016	0.006	31.653	0.016	0.016	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.023	-0.029	35.155	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.816	0.899	38.258	0.075	0.075	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.006	-0.001	41.465	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.887	0.950	41.034	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.004	0.010	42.640	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.037	0.005	44.757	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.844	-0.933	43.761	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.890	-0.929	46.978	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.042	0.012	48.486	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.086	-0.041	41.365	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.020	-0.027	45.576	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.026	0.009	47.652	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.069	-0.047	45.620	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.003	-0.008	43.714	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.034	-0.006	41.200	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	TRP	0	0.008	-0.011	34.125	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.058	0.022	36.016	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.057	-0.022	31.548	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.094	0.041	30.485	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.920	0.966	28.367	-0.053	-0.053	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.039	-0.017	23.795	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.023	0.040	24.949	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.029	-0.024	24.210	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.022	-0.004	27.202	0.012	0.012	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.042	0.006	28.967	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.013	0.018	31.427	0.013	0.013	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.022	-0.003	34.526	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.009	-0.005	36.745	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.029	0.011	38.498	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.010	0.007	34.898	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.029	-0.012	34.521	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.044	0.026	31.361	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.846	-0.895	29.719	-0.204	-0.204	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.026	-0.020	25.878	0.013	0.013	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.007	-0.003	26.870	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.017	0.008	21.864	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.038	-0.028	26.201	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.852	0.927	22.043	0.062	0.062	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.030	-0.008	28.264	0.018	0.018	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.828	-0.915	31.954	0.019	0.019	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.030	-0.020	33.406	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.041	0.054	35.967	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.041	-0.027	35.180	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.070	0.029	38.545	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.070	0.046	39.730	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.029	-0.015	40.034	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.063	-0.034	34.241	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.018	-0.013	32.443	0.010	0.010	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.043	0.022	32.332	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.022	-0.031	27.502	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.024	0.007	27.950	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.064	0.015	23.407	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.836	0.914	25.207	0.035	0.035	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.740	-0.861	23.322	0.055	0.055	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.040	-0.028	19.783	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.009	0.025	19.849	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.008	-0.006	19.685	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.804	-0.895	16.527	0.065	0.065	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.003	-0.037	19.457	-0.046	-0.046	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.769	-0.884	17.437	-0.177	-0.177	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.000	0.004	14.354	-0.052	-0.052	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.036	0.016	17.554	-0.032	-0.032	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.008	0.004	20.824	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.048	-0.047	16.943	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.019	0.015	18.123	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.015	-0.012	21.143	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.013	-0.011	22.444	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.791	0.894	19.730	0.489	0.489	0.000	0.000	0.000	0.000
137	A	137	ASN	0	0.012	0.004	22.954	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.870	0.935	26.109	0.231	0.231	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.022	-0.023	28.534	0.019	0.019	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.037	-0.010	29.065	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.051	0.014	26.817	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.031	-0.037	32.099	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.885	0.946	33.681	0.212	0.212	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.024	0.010	35.034	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.054	-0.008	37.812	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.004	-0.024	38.354	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.018	0.022	37.146	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.045	0.006	40.885	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.031	-0.019	43.569	0.008	0.008	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.029	0.020	43.559	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.963	0.978	41.136	0.090	0.090	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.024	0.000	39.668	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.027	0.017	33.552	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.058	0.016	37.388	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.081	0.020	36.138	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.003	-0.001	35.740	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.019	0.020	34.864	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.007	-0.001	30.752	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.845	0.929	31.006	0.050	0.050	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.025	0.002	31.370	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.055	-0.030	28.120	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.890	0.947	27.268	0.145	0.145	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.069	-0.033	21.700	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.020	0.018	18.608	0.022	0.022	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.025	-0.019	18.885	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.027	0.027	13.402	0.021	0.021	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.095	0.036	12.401	0.063	0.063	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.014	0.005	13.312	-0.065	-0.065	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.785	-0.852	8.233	0.519	0.519	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.714	-0.857	8.166	-1.018	-1.018	0.000	0.000	0.000	0.000
171	A	171	GLN	0	-0.013	-0.013	10.138	-0.168	-0.168	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.865	0.935	11.908	-0.200	-0.200	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.040	-0.029	6.452	-0.475	-0.475	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.028	0.013	8.832	-0.202	-0.202	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.009	0.004	10.735	0.015	0.015	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.877	0.953	7.995	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.013	0.004	6.888	0.075	0.075	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.006	-0.007	10.865	0.087	0.087	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.017	-0.021	14.442	0.085	0.085	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.831	0.891	12.107	0.234	0.234	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.021	-0.010	12.485	0.035	0.035	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.741	-0.846	15.837	-0.354	-0.354	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.792	-0.877	16.752	-0.170	-0.170	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.010	0.011	18.138	0.034	0.034	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.029	-0.026	19.475	0.031	0.031	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.808	-0.887	22.035	-0.120	-0.120	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.045	0.020	20.796	0.026	0.026	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.045	-0.023	21.612	0.017	0.017	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.799	-0.872	25.492	-0.200	-0.200	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.838	0.903	26.480	0.139	0.139	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.097	-0.059	27.971	0.012	0.012	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.001	0.000	28.367	0.009	0.009	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.078	0.043	31.641	0.020	0.020	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.973	0.994	32.940	0.084	0.084	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.012	0.008	33.595	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.817	-0.920	35.350	-0.137	-0.137	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.841	0.913	35.221	0.094	0.094	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.006	0.002	36.753	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.831	0.917	39.650	0.105	0.105	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.934	0.965	40.472	0.101	0.101	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.016	0.013	43.454	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.021	-0.024	41.929	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	MET	0	-0.036	-0.004	45.546	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	HIS	0	0.069	0.025	47.378	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.961	0.993	46.270	0.051	0.051	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.040	0.018	46.857	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.011	-0.005	49.583	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.039	-0.038	52.769	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.833	0.921	53.687	0.043	0.043	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.066	0.035	53.351	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.070	-0.063	48.287	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	GLY	0	-0.005	-0.002	52.252	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	HIS	1	0.776	0.869	54.018	0.043	0.043	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.010	0.004	56.613	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.871	0.929	59.160	0.025	0.025	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.021	-0.012	56.587	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.848	0.929	62.417	0.036	0.036	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.967	0.974	63.900	0.024	0.024	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.023	-0.003	63.383	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.846	-0.925	65.416	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.032	-0.005	59.866	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.021	-0.006	60.587	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.951	-0.969	59.690	-0.031	-0.031	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.033	-0.001	58.494	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.007	-0.008	57.477	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.815	-0.898	60.329	-0.027	-0.027	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.840	-0.899	60.801	-0.034	-0.034	0.000	0.000	0.000	0.000
228	A	228	TRP	0	-0.135	-0.075	54.693	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.811	-0.895	62.122	-0.033	-0.033	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.071	-0.043	63.079	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.033	0.023	64.362	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.823	-0.913	64.725	-0.044	-0.044	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.032	-0.016	59.483	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.844	0.901	63.524	0.043	0.043	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.816	-0.889	66.557	-0.043	-0.043	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.012	0.008	61.064	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	PHE	0	-0.035	-0.030	57.655	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.834	-0.899	63.246	-0.055	-0.055	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.031	-0.015	62.225	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.889	0.944	61.811	0.062	0.062	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.010	-0.016	62.013	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.060	0.049	60.608	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.016	-0.024	61.546	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	THR	0	0.011	-0.019	60.067	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.036	0.039	60.423	0.003	0.003	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.042	0.000	62.225	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.034	0.004	59.368	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.921	0.964	62.082	0.072	0.072	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.877	0.936	64.079	0.067	0.067	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.095	0.038	61.200	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.783	-0.864	61.410	-0.069	-0.069	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.018	-0.006	61.935	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	TRP	0	-0.028	-0.021	55.968	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.911	-0.944	56.573	-0.100	-0.100	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.047	-0.027	54.295	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.030	-0.001	55.336	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.874	-0.948	53.537	-0.093	-0.093	0.000	0.000	0.000	0.000
258	A	258	ILE	0	0.012	0.010	53.453	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ASN	0	0.008	0.008	49.996	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	TRP	0	0.013	-0.009	53.223	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.013	-0.003	50.749	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.016	-0.023	51.221	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	PRO	0	0.040	-0.010	51.496	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.002	0.017	47.325	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.760	-0.864	47.123	-0.120	-0.120	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.003	-0.002	46.386	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.075	-0.040	46.543	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.849	0.900	43.059	0.125	0.125	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.013	0.012	41.724	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.083	-0.056	39.189	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.825	-0.919	40.382	-0.110	-0.110	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.903	0.972	36.669	0.175	0.175	0.000	0.000	0.000	0.000
273	A	273	ILE	0	0.031	0.016	42.056	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	TYR	0	-0.082	-0.053	43.120	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.052	0.016	44.368	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.015	0.020	46.202	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.005	0.006	45.376	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.000	0.010	46.980	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.829	-0.892	47.323	-0.121	-0.121	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.870	0.934	48.283	0.108	0.108	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.845	0.929	48.194	0.119	0.119	0.000	0.000	0.000	0.000
282	A	282	VAL	0	0.024	0.007	53.945	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	THR	0	0.039	0.008	57.502	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.879	0.912	59.640	0.072	0.072	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.002	-0.006	61.909	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.011	-0.014	61.584	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.025	0.003	61.483	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.736	-0.864	63.775	-0.065	-0.065	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.817	0.911	67.160	0.067	0.067	0.000	0.000	0.000	0.000
290	A	290	CYS	0	-0.085	-0.034	65.192	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	ASN	0	-0.022	-0.004	66.959	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.047	0.000	60.849	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	ASN	0	0.015	-0.019	62.806	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.041	-0.012	57.994	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.034	-0.010	56.432	0.003	0.003	0.000	0.000	0.000	0.000
296	A	296	PRO	0	0.081	0.042	56.966	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.899	0.946	49.935	0.094	0.094	0.000	0.000	0.000	0.000
298	A	298	GLY	0	-0.003	0.005	52.526	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.018	0.004	53.591	0.003	0.003	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.015	-0.001	53.079	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	301	ILE	0	-0.015	-0.005	51.716	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	ILE	0	0.010	-0.005	52.697	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	SER	0	0.002	-0.016	52.630	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.060	-0.027	54.575	0.003	0.003	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.892	0.916	57.077	0.069	0.069	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.031	0.016	54.403	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.012	-0.001	50.290	0.002	0.002	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.013	0.043	52.501	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.048	0.021	52.920	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	TYR	0	-0.040	-0.009	45.569	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.005	-0.005	49.264	0.002	0.002	0.000	0.000	0.000	0.000
312	A	312	ALA	0	-0.023	-0.007	47.810	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	313	VAL	0	0.022	0.009	48.540	0.004	0.004	0.000	0.000	0.000	0.000
314	A	314	LEU	0	0.010	0.015	48.782	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.033	-0.040	45.294	0.001	0.001	0.000	0.000	0.000	0.000
316	A	316	VAL	0	-0.015	-0.010	48.651	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.895	-0.944	51.116	-0.082	-0.082	0.000	0.000	0.000	0.000
318	A	318	SER	0	-0.025	-0.052	53.264	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	319	THR	0	0.028	0.030	55.280	0.004	0.004	0.000	0.000	0.000	0.000
320	A	320	PHE	0	-0.008	0.004	55.960	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	321	ASN	0	0.040	0.034	56.081	0.004	0.004	0.000	0.000	0.000	0.000
322	A	322	GLN	0	0.091	0.050	58.935	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	GLY	0	-0.014	-0.004	57.614	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	CYS	0	-0.063	-0.017	54.873	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.849	0.909	57.395	0.070	0.070	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.010	0.015	57.369	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.043	-0.021	57.021	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	PHE	0	0.050	0.028	58.136	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	329	GLN	0	0.030	-0.004	57.550	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.846	0.911	61.584	0.050	0.050	0.000	0.000	0.000	0.000
331	A	331	ASN	0	-0.006	-0.004	63.447	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	ASN	0	-0.025	-0.007	58.324	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	333	ASP	-1	-0.808	-0.895	58.432	-0.057	-0.057	0.000	0.000	0.000	0.000
334	A	334	SER	0	-0.064	-0.044	60.561	0.001	0.001	0.000	0.000	0.000	0.000
335	A	335	VAL	0	0.013	0.013	57.042	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.026	-0.020	50.852	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	337	THR	0	0.008	-0.018	53.255	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.790	-0.869	47.379	-0.088	-0.088	0.000	0.000	0.000	0.000
339	A	339	PHE	0	-0.023	-0.004	49.862	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	TYR	0	0.025	-0.016	51.526	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	ALA	0	-0.006	0.011	49.872	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	TYR	0	-0.040	-0.068	42.952	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	343	TYR	0	0.031	0.003	49.522	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	LEU	0	0.017	0.004	52.951	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.785	0.884	45.446	0.103	0.103	0.000	0.000	0.000	0.000
346	A	346	PHE	0	-0.076	-0.035	50.069	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.925	0.982	51.094	0.061	0.061	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.852	0.942	48.622	0.090	0.090	0.000	0.000	0.000	0.000
349	A	349	ASN	0	0.000	-0.021	50.991	0.002	0.002	0.000	0.000	0.000	0.000
350	A	350	LEU	0	0.005	0.020	54.515	0.002	0.002	0.000	0.000	0.000	0.000
351	A	351	LEU	0	0.027	0.018	54.819	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.822	-0.898	52.189	-0.078	-0.078	0.000	0.000	0.000	0.000
353	A	353	ASN	0	-0.045	-0.026	57.095	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.001	0.010	60.122	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	SER	0	-0.013	-0.037	59.206	0.000	0.000	0.000	0.000	0.000	0.000
356	A	356	GLY	0	-0.063	-0.042	60.969	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.017	0.021	61.683	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	SER	0	-0.003	-0.003	64.527	0.002	0.002	0.000	0.000	0.000	0.000
359	A	359	THR	0	0.015	0.008	63.903	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	360	PHE	0	-0.057	-0.031	61.112	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	LYS	1	0.923	0.967	56.956	0.067	0.067	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.765	-0.851	60.400	-0.066	-0.066	0.000	0.000	0.000	0.000
363	A	363	LEU	0	-0.026	-0.013	58.439	0.002	0.002	0.000	0.000	0.000	0.000
364	A	364	SER	0	0.014	-0.013	61.660	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	365	LYS	1	0.922	0.953	64.338	0.053	0.053	0.000	0.000	0.000	0.000
366	A	366	SER	0	0.052	0.025	65.540	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	MET	0	-0.057	0.006	63.760	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	LEU	0	0.004	-0.001	59.243	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.845	-0.951	62.893	-0.051	-0.051	0.000	0.000	0.000	0.000
370	A	370	ASN	0	0.027	0.021	65.705	0.001	0.001	0.000	0.000	0.000	0.000
371	A	371	PHE	0	-0.032	-0.002	58.512	0.001	0.001	0.000	0.000	0.000	0.000
372	A	372	LYS	1	0.888	0.945	63.280	0.040	0.040	0.000	0.000	0.000	0.000
373	A	373	ILE	0	-0.052	-0.032	59.126	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	374	PRO	0	0.033	0.025	57.434	0.002	0.002	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.001	0.019	60.079	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	376	PRO	0	0.003	0.012	56.208	0.002	0.002	0.000	0.000	0.000	0.000
377	A	377	PRO	0	0.090	0.055	57.950	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	LEU	0	0.046	0.016	55.678	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.787	-0.891	53.511	-0.061	-0.061	0.000	0.000	0.000	0.000
380	A	380	GLU	-1	-0.690	-0.819	52.927	-0.050	-0.050	0.000	0.000	0.000	0.000
381	A	381	GLN	0	-0.017	-0.012	52.248	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	382	LYS	1	0.860	0.914	50.536	0.057	0.057	0.000	0.000	0.000	0.000
383	A	383	GLN	0	-0.020	-0.003	48.493	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	384	ILE	0	-0.011	0.005	47.373	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	385	ALA	0	0.040	0.025	46.998	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	386	LYS	1	0.932	0.981	40.999	0.091	0.091	0.000	0.000	0.000	0.000
387	A	387	ILE	0	0.019	0.027	43.025	-0.007	-0.007	0.000	0.000	0.000	0.000
388	A	388	LEU	0	-0.029	-0.022	42.026	-0.006	-0.006	0.000	0.000	0.000	0.000
389	A	389	SER	0	0.050	0.005	41.720	-0.007	-0.007	0.000	0.000	0.000	0.000
390	A	390	SER	0	-0.048	-0.043	38.908	-0.010	-0.010	0.000	0.000	0.000	0.000
391	A	391	VAL	0	-0.007	0.007	37.326	-0.009	-0.009	0.000	0.000	0.000	0.000
392	A	392	ASP	-1	-0.756	-0.845	36.842	-0.119	-0.119	0.000	0.000	0.000	0.000
393	A	393	LYS	1	0.940	0.976	34.557	0.151	0.151	0.000	0.000	0.000	0.000
394	A	394	SER	0	-0.003	-0.021	33.133	-0.014	-0.014	0.000	0.000	0.000	0.000
395	A	395	ILE	0	-0.028	-0.003	32.271	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.833	-0.918	31.889	-0.188	-0.188	0.000	0.000	0.000	0.000
397	A	397	LEU	0	0.013	0.003	29.379	-0.017	-0.017	0.000	0.000	0.000	0.000
398	A	398	LYS	1	0.835	0.927	27.538	0.137	0.137	0.000	0.000	0.000	0.000
399	A	399	LYS	1	0.885	0.935	27.127	0.144	0.144	0.000	0.000	0.000	0.000
400	A	400	GLN	0	0.054	0.029	27.415	-0.025	-0.025	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.911	0.960	21.435	0.269	0.269	0.000	0.000	0.000	0.000
402	A	402	LYS	1	0.843	0.913	22.670	0.212	0.212	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.852	-0.900	23.346	-0.323	-0.323	0.000	0.000	0.000	0.000
404	A	404	LYS	1	0.945	0.973	19.651	0.438	0.438	0.000	0.000	0.000	0.000
405	A	405	LEU	0	0.002	0.009	16.865	-0.057	-0.057	0.000	0.000	0.000	0.000
406	A	406	GLN	0	0.047	0.016	19.025	-0.030	-0.030	0.000	0.000	0.000	0.000
407	A	407	ARG	1	0.849	0.900	20.962	0.344	0.344	0.000	0.000	0.000	0.000
408	A	408	MET	0	-0.013	-0.001	14.722	-0.051	-0.051	0.000	0.000	0.000	0.000
409	A	409	LYS	1	0.842	0.906	16.266	0.364	0.364	0.000	0.000	0.000	0.000
410	A	410	LYS	1	0.933	0.971	17.407	0.472	0.472	0.000	0.000	0.000	0.000
411	A	411	LYS	1	0.937	0.977	14.840	1.017	1.017	0.000	0.000	0.000	0.000
412	A	412	ILE	0	0.049	0.010	11.653	-0.027	-0.027	0.000	0.000	0.000	0.000
413	A	413	MET	0	-0.011	-0.008	14.257	-0.063	-0.063	0.000	0.000	0.000	0.000
414	A	414	GLU	-1	-0.857	-0.918	16.704	-0.514	-0.514	0.000	0.000	0.000	0.000
415	A	415	LEU	0	-0.021	-0.018	12.921	0.029	0.029	0.000	0.000	0.000	0.000
416	A	416	LEU	0	0.030	0.015	9.314	-0.062	-0.062	0.000	0.000	0.000	0.000
417	A	417	LEU	0	-0.056	-0.023	12.828	0.064	0.064	0.000	0.000	0.000	0.000
418	A	418	THR	0	-0.034	-0.022	15.530	0.100	0.100	0.000	0.000	0.000	0.000
419	A	419	GLY	0	0.027	0.025	15.102	-0.100	-0.100	0.000	0.000	0.000	0.000
420	A	420	LYS	1	0.835	0.925	14.346	0.743	0.743	0.000	0.000	0.000	0.000
421	A	421	VAL	0	-0.006	0.002	8.421	-0.126	-0.126	0.000	0.000	0.000	0.000
422	A	422	ARG	1	0.794	0.858	8.515	0.791	0.791	0.000	0.000	0.000	0.000
423	A	423	VAL	0	-0.064	-0.031	3.380	-1.436	-1.170	0.006	-0.099	-0.173	0.000
424	A	424	LYS	1	0.899	0.916	1.858	-42.269	-56.915	33.871	-9.800	-9.424	0.058
425	A	425	THR	0	-0.040	-0.043	3.878	1.295	1.743	0.001	-0.127	-0.322	-0.001

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