FMO DATABASE

FMODB ID: L7ZM9

Calculation Name: 4G1T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G1T

Chain ID: A

ChEMBL ID:

UniProt ID: P09913

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	442
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7640201.014139
FMO2-HF: Nuclear repulsion	7457848.16624
FMO2-HF: Total energy	-182352.847899
FMO2-MP2: Total energy	-182878.959534

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:6:LYS)

Summations of interaction energy for fragment #1(A:6:LYS)

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.
25.594	27.938	-0.036	-1.247	-1.06	0.001

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.972 / q_NPA : 0.988

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	8	SER	0	0.042	0.041	3.809	3.682	6.026	-0.036	-1.247	-1.060	0.001
4	A	9	LEU	0	0.090	0.041	7.242	-0.052	-0.052	0.000	0.000	0.000	0.000
5	A	10	GLU	-1	-0.775	-0.842	8.443	-18.515	-18.515	0.000	0.000	0.000	0.000
6	A	11	SER	0	-0.044	-0.031	7.402	0.046	0.046	0.000	0.000	0.000	0.000
7	A	12	SER	0	-0.062	-0.058	7.128	1.188	1.188	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.057	0.017	9.119	1.322	1.322	0.000	0.000	0.000	0.000
9	A	14	ARG	1	0.833	0.912	12.291	18.488	18.488	0.000	0.000	0.000	0.000
10	A	15	GLN	0	-0.037	-0.010	10.125	1.291	1.291	0.000	0.000	0.000	0.000
11	A	16	LEU	0	-0.010	0.018	13.737	0.730	0.730	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.949	0.990	15.920	13.079	13.079	0.000	0.000	0.000	0.000
13	A	18	CYS	0	-0.035	-0.011	19.667	0.192	0.192	0.000	0.000	0.000	0.000
14	A	19	HIS	0	0.076	0.030	21.703	-0.362	-0.362	0.000	0.000	0.000	0.000
15	A	20	PHE	0	-0.037	-0.024	19.684	0.106	0.106	0.000	0.000	0.000	0.000
16	A	21	THR	0	-0.075	-0.044	17.096	0.015	0.015	0.000	0.000	0.000	0.000
17	A	22	TRP	0	-0.032	0.011	20.241	0.208	0.208	0.000	0.000	0.000	0.000
18	A	23	ASN	0	0.031	-0.004	23.415	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	24	LEU	0	-0.027	-0.027	25.527	0.323	0.323	0.000	0.000	0.000	0.000
20	A	25	MET	0	0.005	0.014	27.945	0.405	0.405	0.000	0.000	0.000	0.000
21	A	26	GLU	-1	-0.909	-0.939	27.922	-10.698	-10.698	0.000	0.000	0.000	0.000
22	A	27	GLY	0	-0.002	-0.001	29.922	0.275	0.275	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.914	-0.969	32.441	-8.193	-8.193	0.000	0.000	0.000	0.000
24	A	29	ASN	0	-0.038	-0.025	33.355	-0.354	-0.354	0.000	0.000	0.000	0.000
25	A	30	SER	0	0.007	0.009	35.587	-0.086	-0.086	0.000	0.000	0.000	0.000
26	A	31	LEU	0	0.035	0.010	31.231	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	32	ASP	-1	-0.836	-0.908	34.505	-8.054	-8.054	0.000	0.000	0.000	0.000
28	A	33	ASP	-1	-0.884	-0.945	37.732	-7.472	-7.472	0.000	0.000	0.000	0.000
29	A	34	PHE	0	-0.072	-0.043	31.415	0.073	0.073	0.000	0.000	0.000	0.000
30	A	35	GLU	-1	-0.848	-0.930	35.284	-8.118	-8.118	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.793	-0.892	36.321	-7.326	-7.326	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.812	0.909	36.928	8.333	8.333	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.035	-0.028	34.364	0.066	0.066	0.000	0.000	0.000	0.000
34	A	39	PHE	0	0.027	0.010	37.592	0.065	0.065	0.000	0.000	0.000	0.000
35	A	40	TYR	0	0.039	0.015	39.280	0.149	0.149	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.894	0.940	38.941	7.728	7.728	0.000	0.000	0.000	0.000
37	A	42	THR	0	-0.070	-0.022	36.588	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.811	-0.912	39.836	-6.559	-6.559	0.000	0.000	0.000	0.000
39	A	44	PHE	0	-0.077	-0.025	42.879	0.183	0.183	0.000	0.000	0.000	0.000
40	A	45	GLN	0	0.050	0.034	41.738	-0.130	-0.130	0.000	0.000	0.000	0.000
41	A	46	ASN	0	-0.045	-0.027	39.238	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	47	ARG	1	0.836	0.895	35.614	7.681	7.681	0.000	0.000	0.000	0.000
43	A	48	GLU	-1	-0.847	-0.927	39.787	-6.940	-6.940	0.000	0.000	0.000	0.000
44	A	49	PHE	0	0.019	0.017	39.168	0.105	0.105	0.000	0.000	0.000	0.000
45	A	50	LYS	1	0.852	0.941	34.188	8.038	8.038	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.112	0.046	31.843	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	52	THR	0	-0.076	-0.053	30.368	-0.148	-0.148	0.000	0.000	0.000	0.000
48	A	53	MET	0	0.043	0.034	31.517	-0.178	-0.178	0.000	0.000	0.000	0.000
49	A	54	CYS	0	0.010	0.003	31.356	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	55	ASN	0	0.037	0.021	26.200	-0.542	-0.542	0.000	0.000	0.000	0.000
51	A	56	LEU	0	-0.005	0.014	28.277	-0.256	-0.256	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.026	0.001	30.451	-0.059	-0.059	0.000	0.000	0.000	0.000
53	A	58	ALA	0	-0.002	-0.002	27.276	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	59	TYR	0	-0.013	-0.005	23.875	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.041	0.028	27.224	-0.135	-0.135	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.971	0.977	29.977	8.463	8.463	0.000	0.000	0.000	0.000
57	A	62	HIS	0	0.027	0.002	23.070	-0.364	-0.364	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.041	-0.016	26.041	-0.210	-0.210	0.000	0.000	0.000	0.000
59	A	64	LYS	1	0.806	0.922	28.187	8.382	8.382	0.000	0.000	0.000	0.000
60	A	65	GLY	0	0.025	0.019	28.023	0.194	0.194	0.000	0.000	0.000	0.000
61	A	66	GLN	0	-0.057	-0.027	28.911	0.003	0.003	0.000	0.000	0.000	0.000
62	A	67	ASN	0	0.034	-0.018	23.839	0.155	0.155	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.891	-0.940	26.735	-9.931	-9.931	0.000	0.000	0.000	0.000
64	A	69	ALA	0	0.002	-0.004	28.633	0.085	0.085	0.000	0.000	0.000	0.000
65	A	70	ALA	0	0.000	-0.002	26.365	0.150	0.150	0.000	0.000	0.000	0.000
66	A	71	LEU	0	0.026	0.001	23.375	-0.071	-0.071	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.854	-0.916	26.985	-8.465	-8.465	0.000	0.000	0.000	0.000
68	A	73	CYS	0	-0.145	-0.058	29.553	0.305	0.305	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.018	-0.016	23.526	0.084	0.084	0.000	0.000	0.000	0.000
70	A	75	ARG	1	0.901	0.961	27.448	8.722	8.722	0.000	0.000	0.000	0.000
71	A	76	LYS	1	1.004	1.005	29.167	8.109	8.109	0.000	0.000	0.000	0.000
72	A	77	ALA	0	-0.031	-0.025	28.794	0.182	0.182	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.865	-0.922	25.715	-10.302	-10.302	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.887	-0.939	29.189	-8.187	-8.187	0.000	0.000	0.000	0.000
75	A	80	LEU	0	-0.007	-0.017	32.650	0.132	0.132	0.000	0.000	0.000	0.000
76	A	81	ILE	0	-0.081	-0.046	27.882	0.114	0.114	0.000	0.000	0.000	0.000
77	A	82	GLN	0	-0.016	-0.017	28.858	-0.254	-0.254	0.000	0.000	0.000	0.000
78	A	83	GLN	0	-0.010	0.004	32.672	0.226	0.226	0.000	0.000	0.000	0.000
79	A	84	GLU	-1	-0.886	-0.930	35.885	-7.324	-7.324	0.000	0.000	0.000	0.000
80	A	85	HIS	0	-0.099	-0.047	32.812	-0.065	-0.065	0.000	0.000	0.000	0.000
81	A	86	ALA	0	0.061	0.019	33.141	-0.228	-0.228	0.000	0.000	0.000	0.000
82	A	87	ASP	-1	-0.943	-0.963	33.083	-8.153	-8.153	0.000	0.000	0.000	0.000
83	A	88	GLN	0	-0.026	-0.009	30.559	-0.351	-0.351	0.000	0.000	0.000	0.000
84	A	89	ALA	0	0.055	0.017	28.878	-0.146	-0.146	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.899	-0.951	24.367	-10.706	-10.706	0.000	0.000	0.000	0.000
86	A	91	ILE	0	0.043	0.016	23.921	-0.379	-0.379	0.000	0.000	0.000	0.000
87	A	92	ARG	1	0.846	0.940	25.312	8.706	8.706	0.000	0.000	0.000	0.000
88	A	93	SER	0	0.047	0.010	24.377	0.185	0.185	0.000	0.000	0.000	0.000
89	A	94	LEU	0	0.004	0.013	19.537	-0.324	-0.324	0.000	0.000	0.000	0.000
90	A	95	VAL	0	-0.008	-0.001	20.645	-0.401	-0.401	0.000	0.000	0.000	0.000
91	A	96	THR	0	0.038	0.012	22.126	-0.213	-0.213	0.000	0.000	0.000	0.000
92	A	97	TRP	0	-0.049	-0.038	19.404	-0.335	-0.335	0.000	0.000	0.000	0.000
93	A	98	GLY	0	0.056	0.029	17.665	-0.425	-0.425	0.000	0.000	0.000	0.000
94	A	99	ASN	0	-0.019	-0.047	18.558	-0.750	-0.750	0.000	0.000	0.000	0.000
95	A	100	TYR	0	0.032	0.007	20.224	-0.045	-0.045	0.000	0.000	0.000	0.000
96	A	101	ALA	0	-0.037	-0.015	15.026	-0.191	-0.191	0.000	0.000	0.000	0.000
97	A	102	TRP	0	-0.002	-0.017	15.512	-0.420	-0.420	0.000	0.000	0.000	0.000
98	A	103	VAL	0	-0.004	0.004	17.974	0.002	0.002	0.000	0.000	0.000	0.000
99	A	104	TYR	0	0.021	-0.003	18.092	0.189	0.189	0.000	0.000	0.000	0.000
100	A	105	TYR	0	-0.032	-0.018	12.526	-0.200	-0.200	0.000	0.000	0.000	0.000
101	A	106	HIS	1	0.869	0.938	16.721	13.715	13.715	0.000	0.000	0.000	0.000
102	A	107	MET	0	-0.045	-0.008	19.780	0.337	0.337	0.000	0.000	0.000	0.000
103	A	108	GLY	0	0.019	0.029	17.479	0.232	0.232	0.000	0.000	0.000	0.000
104	A	109	ARG	1	0.843	0.918	17.663	11.560	11.560	0.000	0.000	0.000	0.000
105	A	110	LEU	0	0.045	-0.003	11.917	-0.233	-0.233	0.000	0.000	0.000	0.000
106	A	111	SER	0	0.041	0.013	13.940	-0.403	-0.403	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.849	-0.916	16.137	-12.422	-12.422	0.000	0.000	0.000	0.000
108	A	113	VAL	0	-0.015	0.000	12.469	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	114	GLN	0	-0.051	-0.023	9.886	-1.020	-1.020	0.000	0.000	0.000	0.000
110	A	115	ILE	0	0.045	0.038	13.107	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	116	TYR	0	-0.003	-0.020	16.277	0.035	0.035	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.004	-0.007	10.204	0.007	0.007	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.888	-0.933	12.442	-17.447	-17.447	0.000	0.000	0.000	0.000
114	A	119	LYS	1	0.893	0.951	14.556	11.728	11.728	0.000	0.000	0.000	0.000
115	A	120	VAL	0	-0.002	-0.006	14.973	0.374	0.374	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.951	0.965	7.757	21.702	21.702	0.000	0.000	0.000	0.000
117	A	122	HIS	0	0.050	0.056	14.646	0.644	0.644	0.000	0.000	0.000	0.000
118	A	123	VAL	0	0.012	0.000	17.643	0.189	0.189	0.000	0.000	0.000	0.000
119	A	124	CYS	0	-0.072	-0.040	16.447	0.238	0.238	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.956	-0.977	16.802	-13.933	-13.933	0.000	0.000	0.000	0.000
121	A	126	LYS	1	0.883	0.954	18.291	11.635	11.635	0.000	0.000	0.000	0.000
122	A	127	PHE	0	-0.057	-0.030	21.681	0.476	0.476	0.000	0.000	0.000	0.000
123	A	128	SER	0	-0.007	0.012	19.439	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	129	SER	0	-0.024	-0.004	21.564	0.346	0.346	0.000	0.000	0.000	0.000
125	A	130	PRO	0	-0.002	0.005	22.639	-0.535	-0.535	0.000	0.000	0.000	0.000
126	A	131	TYR	0	-0.039	-0.032	24.399	0.115	0.115	0.000	0.000	0.000	0.000
127	A	132	ARG	1	0.955	0.973	24.444	11.042	11.042	0.000	0.000	0.000	0.000
128	A	133	ILE	0	0.040	0.025	18.266	-0.159	-0.159	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.915	-0.963	18.064	-13.480	-13.480	0.000	0.000	0.000	0.000
130	A	135	SER	0	-0.020	-0.021	18.155	-0.654	-0.654	0.000	0.000	0.000	0.000
131	A	136	PRO	0	-0.008	0.012	16.718	0.488	0.488	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.875	-0.965	17.519	-16.720	-16.720	0.000	0.000	0.000	0.000
133	A	138	LEU	0	0.016	0.011	21.177	0.543	0.543	0.000	0.000	0.000	0.000
134	A	139	ASP	-1	-0.861	-0.939	22.905	-12.259	-12.259	0.000	0.000	0.000	0.000
135	A	140	CYS	0	-0.083	-0.030	23.647	0.706	0.706	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.922	-0.959	25.200	-11.105	-11.105	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.857	-0.924	27.176	-9.945	-9.945	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.019	-0.005	28.320	0.487	0.487	0.000	0.000	0.000	0.000
139	A	144	TRP	0	0.020	-0.007	27.179	0.753	0.753	0.000	0.000	0.000	0.000
140	A	145	THR	0	-0.002	0.013	31.303	0.460	0.460	0.000	0.000	0.000	0.000
141	A	146	ARG	1	0.793	0.862	31.731	9.763	9.763	0.000	0.000	0.000	0.000
142	A	147	LEU	0	-0.008	-0.001	32.486	0.367	0.367	0.000	0.000	0.000	0.000
143	A	148	LYS	1	0.878	0.941	35.550	8.619	8.619	0.000	0.000	0.000	0.000
144	A	149	CYS	0	-0.043	-0.010	37.403	0.244	0.244	0.000	0.000	0.000	0.000
145	A	150	GLY	0	-0.004	0.015	38.523	0.235	0.235	0.000	0.000	0.000	0.000
146	A	151	GLY	0	0.063	0.010	40.235	-0.050	-0.050	0.000	0.000	0.000	0.000
147	A	152	ASN	0	0.057	0.016	41.020	-0.105	-0.105	0.000	0.000	0.000	0.000
148	A	153	GLN	0	-0.051	0.000	36.545	-0.339	-0.339	0.000	0.000	0.000	0.000
149	A	154	ASN	0	0.053	0.006	36.064	-0.267	-0.267	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.857	-0.932	35.246	-8.281	-8.281	0.000	0.000	0.000	0.000
151	A	156	ARG	1	0.895	0.943	33.573	7.992	7.992	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.010	0.011	31.765	-0.311	-0.311	0.000	0.000	0.000	0.000
153	A	158	LYS	1	0.953	0.995	30.484	8.875	8.875	0.000	0.000	0.000	0.000
154	A	159	VAL	0	0.027	0.021	28.629	-0.344	-0.344	0.000	0.000	0.000	0.000
155	A	160	CYS	0	-0.075	-0.005	27.186	-0.368	-0.368	0.000	0.000	0.000	0.000
156	A	161	PHE	0	0.048	0.033	25.642	-0.438	-0.438	0.000	0.000	0.000	0.000
157	A	162	GLU	-1	-0.901	-0.957	24.919	-10.872	-10.872	0.000	0.000	0.000	0.000
158	A	163	LYS	1	0.967	0.982	23.273	10.806	10.806	0.000	0.000	0.000	0.000
159	A	164	ALA	0	-0.031	-0.003	21.150	-0.751	-0.751	0.000	0.000	0.000	0.000
160	A	165	LEU	0	-0.069	-0.041	20.046	-0.857	-0.857	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.976	-0.972	20.140	-13.597	-13.597	0.000	0.000	0.000	0.000
162	A	167	LYS	1	0.925	0.955	15.836	15.600	15.600	0.000	0.000	0.000	0.000
163	A	168	LYS	1	0.916	0.961	13.302	18.868	18.868	0.000	0.000	0.000	0.000
164	A	169	PRO	0	0.070	0.047	16.406	0.779	0.779	0.000	0.000	0.000	0.000
165	A	170	LYS	1	0.948	0.947	18.363	12.907	12.907	0.000	0.000	0.000	0.000
166	A	171	ASN	0	0.022	0.028	19.170	0.260	0.260	0.000	0.000	0.000	0.000
167	A	172	PRO	0	0.059	0.053	20.640	0.641	0.641	0.000	0.000	0.000	0.000
168	A	173	GLU	-1	-0.827	-0.927	23.252	-11.750	-11.750	0.000	0.000	0.000	0.000
169	A	174	PHE	0	0.012	-0.018	19.269	0.373	0.373	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.021	-0.030	23.905	0.339	0.339	0.000	0.000	0.000	0.000
171	A	176	SER	0	-0.030	-0.012	26.356	0.557	0.557	0.000	0.000	0.000	0.000
172	A	177	GLY	0	0.016	-0.011	28.113	0.400	0.400	0.000	0.000	0.000	0.000
173	A	178	LEU	0	0.011	0.010	27.045	0.391	0.391	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.021	0.044	29.772	0.390	0.390	0.000	0.000	0.000	0.000
175	A	180	ILE	0	0.012	-0.003	32.292	0.381	0.381	0.000	0.000	0.000	0.000
176	A	181	ALA	0	-0.027	-0.016	32.616	0.323	0.323	0.000	0.000	0.000	0.000
177	A	182	SER	0	-0.029	-0.052	32.742	0.242	0.242	0.000	0.000	0.000	0.000
178	A	183	TYR	0	-0.002	0.013	35.404	0.250	0.250	0.000	0.000	0.000	0.000
179	A	184	ARG	1	0.886	0.938	37.740	8.487	8.487	0.000	0.000	0.000	0.000
180	A	185	LEU	0	-0.032	-0.016	36.237	0.165	0.165	0.000	0.000	0.000	0.000
181	A	186	ASP	-1	-0.961	-0.975	39.419	-7.368	-7.368	0.000	0.000	0.000	0.000
182	A	187	ASN	0	-0.014	0.010	41.214	0.239	0.239	0.000	0.000	0.000	0.000
183	A	188	TRP	0	-0.097	-0.053	42.932	0.118	0.118	0.000	0.000	0.000	0.000
184	A	189	PRO	0	0.011	0.005	42.949	-0.125	-0.125	0.000	0.000	0.000	0.000
185	A	190	PRO	0	0.018	0.027	40.512	0.133	0.133	0.000	0.000	0.000	0.000
186	A	191	SER	0	-0.013	-0.004	43.479	0.172	0.172	0.000	0.000	0.000	0.000
187	A	192	GLN	0	0.013	0.000	40.978	-0.044	-0.044	0.000	0.000	0.000	0.000
188	A	193	ASN	0	0.000	0.001	45.574	0.155	0.155	0.000	0.000	0.000	0.000
189	A	194	ALA	0	-0.008	-0.028	46.059	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	195	ILE	0	0.026	-0.001	47.001	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	196	ASP	-1	-0.843	-0.910	47.704	-6.248	-6.248	0.000	0.000	0.000	0.000
192	A	197	PRO	0	0.002	0.005	43.852	0.043	0.043	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.020	-0.008	45.918	-0.044	-0.044	0.000	0.000	0.000	0.000
194	A	199	ARG	1	0.850	0.894	47.691	5.723	5.723	0.000	0.000	0.000	0.000
195	A	200	GLN	0	-0.059	-0.043	45.509	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	201	ALA	0	0.014	0.011	44.579	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	202	ILE	0	-0.011	-0.012	46.021	0.019	0.019	0.000	0.000	0.000	0.000
198	A	203	ARG	1	0.885	0.948	49.196	6.070	6.070	0.000	0.000	0.000	0.000
199	A	204	LEU	0	-0.053	-0.014	43.202	0.045	0.045	0.000	0.000	0.000	0.000
200	A	205	ASN	0	-0.016	-0.002	42.781	0.010	0.010	0.000	0.000	0.000	0.000
201	A	206	PRO	0	0.031	0.027	47.182	0.030	0.030	0.000	0.000	0.000	0.000
202	A	207	ASP	-1	-0.825	-0.918	47.393	-6.294	-6.294	0.000	0.000	0.000	0.000
203	A	208	ASN	0	-0.013	-0.007	44.330	0.126	0.126	0.000	0.000	0.000	0.000
204	A	209	GLN	0	0.154	0.074	47.956	0.010	0.010	0.000	0.000	0.000	0.000
205	A	210	TYR	0	-0.023	-0.009	44.299	0.063	0.063	0.000	0.000	0.000	0.000
206	A	211	LEU	0	-0.020	-0.034	44.499	0.002	0.002	0.000	0.000	0.000	0.000
207	A	212	LYS	1	0.885	0.941	48.282	5.845	5.845	0.000	0.000	0.000	0.000
208	A	213	VAL	0	0.057	0.035	51.385	0.076	0.076	0.000	0.000	0.000	0.000
209	A	214	LEU	0	-0.043	-0.021	45.961	0.023	0.023	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.011	0.002	50.403	0.011	0.011	0.000	0.000	0.000	0.000
211	A	216	ALA	0	0.038	0.027	52.439	0.048	0.048	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.082	-0.030	51.182	0.063	0.063	0.000	0.000	0.000	0.000
213	A	218	LYS	1	0.855	0.931	49.152	6.299	6.299	0.000	0.000	0.000	0.000
214	A	219	LEU	0	0.017	0.007	53.258	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	220	HIS	0	0.051	0.028	56.540	0.104	0.104	0.000	0.000	0.000	0.000
216	A	221	LYS	1	0.828	0.917	50.264	6.181	6.181	0.000	0.000	0.000	0.000
217	A	222	MET	0	-0.072	-0.058	52.134	-0.053	-0.053	0.000	0.000	0.000	0.000
218	A	223	ARG	1	0.856	0.948	57.231	4.955	4.955	0.000	0.000	0.000	0.000
219	A	224	GLU	-1	-0.918	-0.971	60.970	-4.944	-4.944	0.000	0.000	0.000	0.000
220	A	225	GLU	-1	-0.910	-0.929	63.046	-4.717	-4.717	0.000	0.000	0.000	0.000
221	A	226	GLY	0	-0.008	-0.013	62.693	-0.103	-0.103	0.000	0.000	0.000	0.000
222	A	227	GLU	-1	-0.859	-0.934	64.167	-4.849	-4.849	0.000	0.000	0.000	0.000
223	A	228	GLU	-1	-0.988	-1.002	66.497	-4.376	-4.376	0.000	0.000	0.000	0.000
224	A	229	GLU	-1	-0.846	-0.899	60.253	-5.210	-5.210	0.000	0.000	0.000	0.000
225	A	230	GLY	0	-0.002	-0.007	63.512	0.065	0.065	0.000	0.000	0.000	0.000
226	A	231	GLU	-1	-0.895	-0.910	57.563	-5.466	-5.466	0.000	0.000	0.000	0.000
227	A	232	GLY	0	0.017	-0.020	58.257	-0.036	-0.036	0.000	0.000	0.000	0.000
228	A	233	GLU	-1	-0.912	-0.963	59.208	-5.020	-5.020	0.000	0.000	0.000	0.000
229	A	234	LYS	1	1.023	1.035	61.413	4.792	4.792	0.000	0.000	0.000	0.000
230	A	235	LEU	0	-0.051	-0.027	54.833	-0.062	-0.062	0.000	0.000	0.000	0.000
231	A	236	VAL	0	-0.032	-0.019	55.870	-0.087	-0.087	0.000	0.000	0.000	0.000
232	A	237	GLU	-1	-0.879	-0.958	57.603	-4.974	-4.974	0.000	0.000	0.000	0.000
233	A	238	GLU	-1	-0.855	-0.922	56.720	-5.240	-5.240	0.000	0.000	0.000	0.000
234	A	239	ALA	0	-0.059	-0.039	53.679	-0.043	-0.043	0.000	0.000	0.000	0.000
235	A	240	LEU	0	-0.062	-0.055	54.896	-0.065	-0.065	0.000	0.000	0.000	0.000
236	A	241	GLU	-1	-0.932	-0.954	57.175	-5.075	-5.075	0.000	0.000	0.000	0.000
237	A	242	LYS	1	0.849	0.932	54.523	5.225	5.225	0.000	0.000	0.000	0.000
238	A	243	ALA	0	-0.038	-0.024	51.698	-0.046	-0.046	0.000	0.000	0.000	0.000
239	A	244	PRO	0	0.011	0.026	53.440	-0.075	-0.075	0.000	0.000	0.000	0.000
240	A	245	GLY	0	0.015	-0.013	53.308	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	246	VAL	0	0.041	0.031	47.578	-0.076	-0.076	0.000	0.000	0.000	0.000
242	A	247	THR	0	0.091	0.030	47.487	0.001	0.001	0.000	0.000	0.000	0.000
243	A	248	ASP	-1	-0.798	-0.878	44.364	-6.763	-6.763	0.000	0.000	0.000	0.000
244	A	249	VAL	0	-0.010	0.002	47.881	0.010	0.010	0.000	0.000	0.000	0.000
245	A	250	LEU	0	0.043	0.029	51.082	0.080	0.080	0.000	0.000	0.000	0.000
246	A	251	ARG	1	0.833	0.915	45.470	6.631	6.631	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.116	-0.085	49.729	0.067	0.067	0.000	0.000	0.000	0.000
248	A	253	ALA	0	0.082	0.048	51.786	0.046	0.046	0.000	0.000	0.000	0.000
249	A	254	ALA	0	0.025	0.007	55.170	0.080	0.080	0.000	0.000	0.000	0.000
250	A	255	LYS	1	0.815	0.911	49.993	6.190	6.190	0.000	0.000	0.000	0.000
251	A	256	PHE	0	0.058	0.010	55.332	0.026	0.026	0.000	0.000	0.000	0.000
252	A	257	TYR	0	0.050	0.029	57.169	0.033	0.033	0.000	0.000	0.000	0.000
253	A	258	ARG	1	0.908	0.962	53.900	5.646	5.646	0.000	0.000	0.000	0.000
254	A	259	ARG	1	0.881	0.926	51.874	5.843	5.843	0.000	0.000	0.000	0.000
255	A	260	LYS	1	0.926	0.996	59.823	4.972	4.972	0.000	0.000	0.000	0.000
256	A	261	ASP	-1	-0.905	-0.938	62.881	-4.809	-4.809	0.000	0.000	0.000	0.000
257	A	262	GLU	-1	-0.860	-0.929	63.489	-4.757	-4.757	0.000	0.000	0.000	0.000
258	A	263	PRO	0	-0.005	-0.022	62.897	-0.073	-0.073	0.000	0.000	0.000	0.000
259	A	264	ASP	-1	-0.883	-0.945	63.064	-4.685	-4.685	0.000	0.000	0.000	0.000
260	A	265	LYS	1	0.890	0.942	62.538	4.757	4.757	0.000	0.000	0.000	0.000
261	A	266	ALA	0	0.016	0.009	58.744	-0.072	-0.072	0.000	0.000	0.000	0.000
262	A	267	ILE	0	-0.042	-0.033	59.006	-0.074	-0.074	0.000	0.000	0.000	0.000
263	A	268	GLU	-1	-0.902	-0.952	60.236	-4.900	-4.900	0.000	0.000	0.000	0.000
264	A	269	LEU	0	0.002	0.010	56.846	-0.048	-0.048	0.000	0.000	0.000	0.000
265	A	270	LEU	0	-0.020	-0.026	53.922	-0.088	-0.088	0.000	0.000	0.000	0.000
266	A	271	LYS	1	0.913	0.955	55.852	4.828	4.828	0.000	0.000	0.000	0.000
267	A	272	LYS	1	0.956	0.994	56.720	5.009	5.009	0.000	0.000	0.000	0.000
268	A	273	ALA	0	0.026	0.008	51.843	-0.055	-0.055	0.000	0.000	0.000	0.000
269	A	274	LEU	0	-0.046	-0.027	52.293	-0.090	-0.090	0.000	0.000	0.000	0.000
270	A	275	GLU	-1	-0.960	-0.976	53.498	-5.251	-5.251	0.000	0.000	0.000	0.000
271	A	276	TYR	0	-0.042	-0.012	50.171	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	277	ILE	0	-0.025	-0.001	46.656	-0.082	-0.082	0.000	0.000	0.000	0.000
273	A	278	PRO	0	0.033	0.025	49.718	-0.024	-0.024	0.000	0.000	0.000	0.000
274	A	279	ASN	0	0.011	-0.009	48.368	0.159	0.159	0.000	0.000	0.000	0.000
275	A	280	ASN	0	-0.051	-0.030	45.222	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.054	0.036	46.872	0.132	0.132	0.000	0.000	0.000	0.000
277	A	282	TYR	0	0.014	-0.002	42.825	0.081	0.081	0.000	0.000	0.000	0.000
278	A	283	LEU	0	-0.015	0.007	48.560	0.111	0.111	0.000	0.000	0.000	0.000
279	A	284	HIS	0	0.015	0.021	51.409	0.225	0.225	0.000	0.000	0.000	0.000
280	A	285	CYS	0	0.001	0.009	50.783	0.146	0.146	0.000	0.000	0.000	0.000
281	A	286	GLN	0	-0.022	-0.026	50.946	-0.022	-0.022	0.000	0.000	0.000	0.000
282	A	287	ILE	0	0.013	0.015	53.979	0.108	0.108	0.000	0.000	0.000	0.000
283	A	288	GLY	0	0.022	0.020	56.425	0.122	0.122	0.000	0.000	0.000	0.000
284	A	289	CYS	0	-0.049	-0.043	55.629	0.085	0.085	0.000	0.000	0.000	0.000
285	A	290	CYS	0	-0.046	-0.012	57.524	0.066	0.066	0.000	0.000	0.000	0.000
286	A	291	TYR	0	0.036	0.003	60.183	0.144	0.144	0.000	0.000	0.000	0.000
287	A	292	ARG	1	0.937	0.976	59.410	5.309	5.309	0.000	0.000	0.000	0.000
288	A	293	ALA	0	-0.017	-0.010	61.586	0.056	0.056	0.000	0.000	0.000	0.000
289	A	294	LYS	1	0.959	0.992	63.506	4.685	4.685	0.000	0.000	0.000	0.000
290	A	295	VAL	0	0.004	0.011	65.638	0.088	0.088	0.000	0.000	0.000	0.000
291	A	296	PHE	0	0.021	-0.001	63.464	0.045	0.045	0.000	0.000	0.000	0.000
292	A	297	GLN	0	0.074	0.050	67.612	0.016	0.016	0.000	0.000	0.000	0.000
293	A	298	VAL	0	-0.003	-0.014	69.439	0.075	0.075	0.000	0.000	0.000	0.000
294	A	299	MET	0	-0.051	-0.011	70.907	0.057	0.057	0.000	0.000	0.000	0.000
295	A	300	ASN	0	-0.016	-0.011	69.617	0.078	0.078	0.000	0.000	0.000	0.000
296	A	301	LEU	0	0.018	0.036	72.744	0.062	0.062	0.000	0.000	0.000	0.000
297	A	302	ARG	1	0.786	0.868	75.442	4.190	4.190	0.000	0.000	0.000	0.000
298	A	303	GLU	-1	-0.818	-0.893	77.172	-4.102	-4.102	0.000	0.000	0.000	0.000
299	A	304	ASN	0	0.011	-0.009	79.605	0.033	0.033	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.021	0.024	83.430	0.024	0.024	0.000	0.000	0.000	0.000
301	A	306	MET	0	-0.019	-0.003	79.853	0.007	0.007	0.000	0.000	0.000	0.000
302	A	307	TYR	0	0.072	0.024	75.346	-0.051	-0.051	0.000	0.000	0.000	0.000
303	A	308	GLY	0	0.013	0.011	76.798	0.005	0.005	0.000	0.000	0.000	0.000
304	A	309	LYS	1	0.991	0.988	75.265	4.105	4.105	0.000	0.000	0.000	0.000
305	A	310	ARG	1	1.033	1.027	74.768	4.085	4.085	0.000	0.000	0.000	0.000
306	A	311	LYS	1	0.889	0.915	72.796	4.095	4.095	0.000	0.000	0.000	0.000
307	A	312	LEU	0	0.014	0.019	70.857	-0.074	-0.074	0.000	0.000	0.000	0.000
308	A	313	LEU	0	0.073	0.037	69.868	-0.070	-0.070	0.000	0.000	0.000	0.000
309	A	314	GLU	-1	-0.923	-0.951	69.702	-4.571	-4.571	0.000	0.000	0.000	0.000
310	A	315	LEU	0	-0.039	-0.032	66.777	-0.091	-0.091	0.000	0.000	0.000	0.000
311	A	316	ILE	0	-0.005	-0.012	65.669	-0.094	-0.094	0.000	0.000	0.000	0.000
312	A	317	GLY	0	0.036	0.027	64.988	-0.072	-0.072	0.000	0.000	0.000	0.000
313	A	318	HIS	1	0.792	0.888	63.080	4.689	4.689	0.000	0.000	0.000	0.000
314	A	319	ALA	0	0.019	0.001	60.733	-0.092	-0.092	0.000	0.000	0.000	0.000
315	A	320	VAL	0	0.008	0.017	59.753	-0.111	-0.111	0.000	0.000	0.000	0.000
316	A	321	ALA	0	-0.001	0.000	59.395	-0.092	-0.092	0.000	0.000	0.000	0.000
317	A	322	HIS	0	-0.076	-0.060	56.274	0.006	0.006	0.000	0.000	0.000	0.000
318	A	323	LEU	0	0.005	-0.009	55.177	-0.115	-0.115	0.000	0.000	0.000	0.000
319	A	324	LYS	1	0.967	0.981	54.650	5.081	5.081	0.000	0.000	0.000	0.000
320	A	325	LYS	1	0.981	1.010	52.996	5.404	5.404	0.000	0.000	0.000	0.000
321	A	326	ALA	0	-0.035	-0.012	50.500	-0.115	-0.115	0.000	0.000	0.000	0.000
322	A	327	ASP	-1	-0.898	-0.972	49.806	-6.038	-6.038	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.969	-0.979	50.397	-5.759	-5.759	0.000	0.000	0.000	0.000
324	A	329	ALA	0	-0.086	-0.012	46.938	-0.093	-0.093	0.000	0.000	0.000	0.000
325	A	330	ASN	0	0.028	-0.016	42.147	-0.084	-0.084	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.774	-0.883	46.282	-6.289	-6.289	0.000	0.000	0.000	0.000
327	A	332	ASN	0	-0.035	-0.001	43.256	0.153	0.153	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.063	-0.024	41.177	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	334	PHE	0	-0.062	-0.047	45.254	0.106	0.106	0.000	0.000	0.000	0.000
330	A	335	ARG	1	0.912	0.962	45.137	6.925	6.925	0.000	0.000	0.000	0.000
331	A	336	VAL	0	0.005	-0.005	50.901	0.098	0.098	0.000	0.000	0.000	0.000
332	A	337	CYS	0	-0.015	-0.003	54.199	0.094	0.094	0.000	0.000	0.000	0.000
333	A	338	SER	0	0.069	0.030	56.364	0.135	0.135	0.000	0.000	0.000	0.000
334	A	339	ILE	0	-0.074	-0.031	57.123	0.118	0.118	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.045	0.018	56.823	0.118	0.118	0.000	0.000	0.000	0.000
336	A	341	ALA	0	0.029	0.033	60.169	0.096	0.096	0.000	0.000	0.000	0.000
337	A	342	SER	0	-0.102	-0.058	62.279	0.105	0.105	0.000	0.000	0.000	0.000
338	A	343	LEU	0	-0.022	-0.028	61.306	0.081	0.081	0.000	0.000	0.000	0.000
339	A	344	HIS	0	0.038	0.013	62.108	0.128	0.128	0.000	0.000	0.000	0.000
340	A	345	ALA	0	-0.025	0.004	66.016	0.070	0.070	0.000	0.000	0.000	0.000
341	A	346	LEU	0	-0.058	-0.031	67.509	0.074	0.074	0.000	0.000	0.000	0.000
342	A	347	ALA	0	-0.073	-0.025	68.970	0.062	0.062	0.000	0.000	0.000	0.000
343	A	348	ASP	-1	-0.904	-0.947	70.728	-4.250	-4.250	0.000	0.000	0.000	0.000
344	A	349	GLN	0	-0.070	-0.002	68.069	0.086	0.086	0.000	0.000	0.000	0.000
345	A	350	TYR	0	0.011	-0.044	68.529	-0.055	-0.055	0.000	0.000	0.000	0.000
346	A	351	GLU	-1	-0.920	-0.957	67.798	-4.601	-4.601	0.000	0.000	0.000	0.000
347	A	352	GLU	-1	-0.853	-0.935	64.144	-4.811	-4.811	0.000	0.000	0.000	0.000
348	A	353	ALA	0	-0.016	-0.008	63.356	-0.096	-0.096	0.000	0.000	0.000	0.000
349	A	354	GLU	-1	-0.803	-0.872	63.489	-4.940	-4.940	0.000	0.000	0.000	0.000
350	A	355	TYR	0	0.004	0.020	56.654	-0.109	-0.109	0.000	0.000	0.000	0.000
351	A	356	TYR	0	0.026	-0.014	57.022	-0.069	-0.069	0.000	0.000	0.000	0.000
352	A	357	PHE	0	-0.029	-0.027	58.707	-0.092	-0.092	0.000	0.000	0.000	0.000
353	A	358	GLN	0	-0.041	-0.028	59.260	-0.109	-0.109	0.000	0.000	0.000	0.000
354	A	359	LYS	1	0.911	0.969	52.393	5.879	5.879	0.000	0.000	0.000	0.000
355	A	360	GLU	-1	-0.882	-0.961	53.667	-6.045	-6.045	0.000	0.000	0.000	0.000
356	A	361	PHE	0	-0.075	-0.038	54.415	-0.061	-0.061	0.000	0.000	0.000	0.000
357	A	362	SER	0	-0.074	-0.030	52.401	-0.083	-0.083	0.000	0.000	0.000	0.000
358	A	363	LYS	1	0.840	0.924	49.441	6.090	6.090	0.000	0.000	0.000	0.000
359	A	364	GLU	-1	-0.857	-0.904	44.573	-7.044	-7.044	0.000	0.000	0.000	0.000
360	A	365	LEU	0	0.016	-0.023	48.525	0.104	0.104	0.000	0.000	0.000	0.000
361	A	366	THR	0	-0.007	0.014	48.416	0.006	0.006	0.000	0.000	0.000	0.000
362	A	367	PRO	0	0.055	0.017	50.168	0.136	0.136	0.000	0.000	0.000	0.000
363	A	368	VAL	0	0.045	0.012	52.649	0.115	0.115	0.000	0.000	0.000	0.000
364	A	369	ALA	0	0.014	0.019	53.122	0.118	0.118	0.000	0.000	0.000	0.000
365	A	370	LYS	1	0.988	0.998	54.382	5.850	5.850	0.000	0.000	0.000	0.000
366	A	371	GLN	0	0.035	0.050	56.060	0.111	0.111	0.000	0.000	0.000	0.000
367	A	372	LEU	0	-0.007	0.010	57.731	0.121	0.121	0.000	0.000	0.000	0.000
368	A	373	LEU	0	0.009	0.013	57.056	0.117	0.117	0.000	0.000	0.000	0.000
369	A	374	HIS	0	0.006	-0.004	59.586	0.025	0.025	0.000	0.000	0.000	0.000
370	A	375	LEU	0	-0.018	-0.009	62.123	0.121	0.121	0.000	0.000	0.000	0.000
371	A	376	ARG	1	0.897	0.953	62.353	4.960	4.960	0.000	0.000	0.000	0.000
372	A	377	TYR	0	-0.032	-0.065	62.901	0.085	0.085	0.000	0.000	0.000	0.000
373	A	378	GLY	0	0.076	0.030	64.863	0.081	0.081	0.000	0.000	0.000	0.000
374	A	379	ASN	0	-0.075	-0.052	67.423	0.125	0.125	0.000	0.000	0.000	0.000
375	A	380	PHE	0	-0.040	-0.020	67.149	0.075	0.075	0.000	0.000	0.000	0.000
376	A	381	GLN	0	-0.005	-0.017	67.347	0.127	0.127	0.000	0.000	0.000	0.000
377	A	382	LEU	0	-0.027	-0.036	70.673	0.055	0.055	0.000	0.000	0.000	0.000
378	A	383	TYR	0	-0.084	-0.036	71.862	0.021	0.021	0.000	0.000	0.000	0.000
379	A	384	GLN	0	0.001	0.030	70.406	0.046	0.046	0.000	0.000	0.000	0.000
380	A	385	MET	0	-0.027	0.023	70.034	0.066	0.066	0.000	0.000	0.000	0.000
381	A	386	LYS	1	0.999	0.989	73.944	4.166	4.166	0.000	0.000	0.000	0.000
382	A	387	CYS	0	-0.063	-0.034	72.683	0.027	0.027	0.000	0.000	0.000	0.000
383	A	388	GLU	-1	-0.791	-0.917	72.838	-4.255	-4.255	0.000	0.000	0.000	0.000
384	A	389	ASP	-1	-0.873	-0.937	72.958	-4.350	-4.350	0.000	0.000	0.000	0.000
385	A	390	LYS	1	0.933	0.954	68.782	4.545	4.545	0.000	0.000	0.000	0.000
386	A	391	ALA	0	-0.006	-0.001	68.400	-0.078	-0.078	0.000	0.000	0.000	0.000
387	A	392	ILE	0	0.009	0.005	68.715	-0.066	-0.066	0.000	0.000	0.000	0.000
388	A	393	HIS	0	0.029	0.015	65.954	-0.093	-0.093	0.000	0.000	0.000	0.000
389	A	394	HIS	0	0.018	0.032	62.623	-0.125	-0.125	0.000	0.000	0.000	0.000
390	A	395	PHE	0	0.022	0.000	64.250	-0.070	-0.070	0.000	0.000	0.000	0.000
391	A	396	ILE	0	0.024	0.013	65.145	-0.044	-0.044	0.000	0.000	0.000	0.000
392	A	397	GLU	-1	-0.963	-0.972	59.865	-5.385	-5.385	0.000	0.000	0.000	0.000
393	A	398	GLY	0	-0.008	-0.019	60.733	-0.101	-0.101	0.000	0.000	0.000	0.000
394	A	399	VAL	0	-0.056	-0.048	61.140	-0.065	-0.065	0.000	0.000	0.000	0.000
395	A	400	LYS	1	0.974	0.981	60.492	5.058	5.058	0.000	0.000	0.000	0.000
396	A	401	ILE	0	-0.017	0.017	55.804	-0.100	-0.100	0.000	0.000	0.000	0.000
397	A	402	ASN	0	-0.022	-0.021	55.642	0.135	0.135	0.000	0.000	0.000	0.000
398	A	403	GLN	0	0.012	-0.002	52.400	-0.114	-0.114	0.000	0.000	0.000	0.000
399	A	404	LYS	1	0.923	0.977	56.757	5.262	5.262	0.000	0.000	0.000	0.000
400	A	405	SER	0	0.064	0.004	58.597	-0.007	-0.007	0.000	0.000	0.000	0.000
401	A	406	ARG	1	0.959	0.973	60.445	4.855	4.855	0.000	0.000	0.000	0.000
402	A	407	GLU	-1	-0.865	-0.954	60.196	-5.177	-5.177	0.000	0.000	0.000	0.000
403	A	408	LYS	1	0.920	0.987	59.995	5.368	5.368	0.000	0.000	0.000	0.000
404	A	409	GLU	-1	-0.848	-0.959	63.499	-4.975	-4.975	0.000	0.000	0.000	0.000
405	A	410	LYS	1	0.860	0.947	66.101	4.636	4.636	0.000	0.000	0.000	0.000
406	A	411	MET	0	-0.022	-0.005	62.356	0.088	0.088	0.000	0.000	0.000	0.000
407	A	412	LYS	1	0.964	0.999	66.060	4.886	4.886	0.000	0.000	0.000	0.000
408	A	413	ASP	-1	-0.894	-0.940	69.277	-4.294	-4.294	0.000	0.000	0.000	0.000
409	A	414	LYS	1	0.853	0.920	70.239	4.587	4.587	0.000	0.000	0.000	0.000
410	A	415	LEU	0	0.071	0.040	68.419	0.058	0.058	0.000	0.000	0.000	0.000
411	A	416	GLN	0	0.034	0.020	72.593	0.017	0.017	0.000	0.000	0.000	0.000
412	A	417	LYS	1	0.828	0.920	74.525	4.359	4.359	0.000	0.000	0.000	0.000
413	A	418	ILE	0	0.002	-0.007	73.528	0.058	0.058	0.000	0.000	0.000	0.000
414	A	419	ALA	0	0.034	0.020	75.673	0.046	0.046	0.000	0.000	0.000	0.000
415	A	420	LYS	1	0.934	0.974	77.593	4.132	4.132	0.000	0.000	0.000	0.000
416	A	421	MET	0	0.011	0.020	79.451	0.064	0.064	0.000	0.000	0.000	0.000
417	A	422	ARG	1	0.956	0.963	76.784	4.219	4.219	0.000	0.000	0.000	0.000
418	A	423	LEU	0	-0.050	0.062	80.204	0.033	0.033	0.000	0.000	0.000	0.000
419	A	424	SER	0	-0.132	-0.042	83.503	0.061	0.061	0.000	0.000	0.000	0.000
420	A	425	LYS	1	0.843	0.925	82.753	3.929	3.929	0.000	0.000	0.000	0.000
421	A	426	ASN	0	0.014	-0.013	85.503	0.060	0.060	0.000	0.000	0.000	0.000
422	A	427	GLY	0	0.015	0.091	84.635	-0.045	-0.045	0.000	0.000	0.000	0.000
423	A	428	ALA	0	-0.092	-0.499	81.171	-0.033	-0.033	0.000	0.000	0.000	0.000
424	A	429	ASP	-1	-0.609	-0.684	80.767	-4.014	-4.014	0.000	0.000	0.000	0.000
425	A	430	SER	0	-0.049	0.153	79.914	-0.035	-0.035	0.000	0.000	0.000	0.000
426	A	431	GLU	-1	-0.892	-0.949	75.305	-4.307	-4.307	0.000	0.000	0.000	0.000
427	A	432	ALA	0	0.000	-0.006	75.264	-0.063	-0.063	0.000	0.000	0.000	0.000
428	A	433	LEU	0	-0.037	-0.006	76.161	-0.042	-0.042	0.000	0.000	0.000	0.000
429	A	434	HIS	0	0.012	0.012	72.852	-0.059	-0.059	0.000	0.000	0.000	0.000
430	A	435	VAL	0	0.003	-0.001	71.295	-0.061	-0.061	0.000	0.000	0.000	0.000
431	A	436	LEU	0	-0.023	-0.038	72.264	-0.036	-0.036	0.000	0.000	0.000	0.000
432	A	437	ALA	0	0.023	0.024	73.779	-0.008	-0.008	0.000	0.000	0.000	0.000
433	A	438	PHE	0	0.055	0.018	64.710	-0.049	-0.049	0.000	0.000	0.000	0.000
434	A	439	LEU	0	-0.042	-0.024	69.114	-0.052	-0.052	0.000	0.000	0.000	0.000
435	A	440	GLN	0	-0.037	-0.014	70.271	0.001	0.001	0.000	0.000	0.000	0.000
436	A	441	GLU	-1	-0.886	-0.934	67.298	-4.742	-4.742	0.000	0.000	0.000	0.000
437	A	442	LEU	0	-0.136	-0.079	65.297	-0.083	-0.083	0.000	0.000	0.000	0.000
438	A	443	ASN	0	-0.092	-0.061	67.450	-0.070	-0.070	0.000	0.000	0.000	0.000
439	A	444	GLU	-1	-0.875	-0.915	70.091	-4.466	-4.466	0.000	0.000	0.000	0.000
440	A	445	LYS	1	0.957	0.982	60.546	5.196	5.196	0.000	0.000	0.000	0.000
441	A	446	MET	0	-0.153	-0.075	62.484	-0.069	-0.069	0.000	0.000	0.000	0.000
442	A	448	GLN	0	0.052	0.042	65.043	0.036	0.036	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:6:LYS)