FMO DATABASE

FMODB ID: 2NG6R

Calculation Name: 1A6D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A6D

Chain ID: A

ChEMBL ID:

UniProt ID: P48424

Base Structure: X-ray

Registration Date: 2023-09-23

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	503
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8682787.522883
FMO2-HF: Nuclear repulsion	8493283.595547
FMO2-HF: Total energy	-189503.927337
FMO2-MP2: Total energy	-190057.441775

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:17:ARG)

Summations of interaction energy for fragment #1(A:17:ARG)

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.
-220.921	-221.041	41.749	-21.689	-19.939	-0.216

Interaction energy analysis for fragmet #1(A:17:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.792 / q_NPA : 0.857

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	19	GLN	0	-0.076	-0.070	2.610	-8.970	-4.157	1.193	-2.399	-3.607	-0.012
4	A	20	GLY	0	0.060	0.039	4.632	7.468	7.552	-0.001	-0.014	-0.069	0.000
5	A	21	LYS	1	0.821	0.888	8.291	20.527	20.527	0.000	0.000	0.000	0.000
6	A	22	ASN	0	-0.042	-0.023	6.005	-2.516	-2.516	0.000	0.000	0.000	0.000
7	A	23	ALA	0	0.043	0.029	5.512	1.893	1.893	0.000	0.000	0.000	0.000
8	A	24	GLN	0	-0.016	-0.010	7.451	3.177	3.177	0.000	0.000	0.000	0.000
9	A	25	ARG	1	0.809	0.878	11.022	19.284	19.284	0.000	0.000	0.000	0.000
10	A	26	ASN	0	-0.043	-0.020	7.376	3.990	3.990	0.000	0.000	0.000	0.000
11	A	27	ASN	0	0.046	0.021	9.110	2.254	2.254	0.000	0.000	0.000	0.000
12	A	28	ILE	0	-0.006	0.004	11.949	1.537	1.537	0.000	0.000	0.000	0.000
13	A	29	GLU	-1	-0.823	-0.915	14.218	-14.520	-14.520	0.000	0.000	0.000	0.000
14	A	30	ALA	0	-0.034	-0.001	12.281	1.112	1.112	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.017	-0.003	14.428	1.001	1.001	0.000	0.000	0.000	0.000
16	A	32	LYS	1	0.859	0.928	17.255	14.248	14.248	0.000	0.000	0.000	0.000
17	A	33	ALA	0	-0.018	-0.011	17.187	0.829	0.829	0.000	0.000	0.000	0.000
18	A	34	ILE	0	-0.010	-0.002	18.392	0.658	0.658	0.000	0.000	0.000	0.000
19	A	35	ALA	0	0.038	0.018	20.216	0.635	0.635	0.000	0.000	0.000	0.000
20	A	36	ASP	-1	-0.806	-0.897	22.524	-11.245	-11.245	0.000	0.000	0.000	0.000
21	A	37	ALA	0	-0.049	-0.006	22.641	0.501	0.501	0.000	0.000	0.000	0.000
22	A	38	VAL	0	0.014	0.004	24.582	0.465	0.465	0.000	0.000	0.000	0.000
23	A	39	ARG	1	0.849	0.913	26.862	10.789	10.789	0.000	0.000	0.000	0.000
24	A	40	THR	0	0.027	0.011	28.826	0.156	0.156	0.000	0.000	0.000	0.000
25	A	41	THR	0	-0.027	0.006	30.574	0.163	0.163	0.000	0.000	0.000	0.000
26	A	42	LEU	0	-0.030	0.006	32.332	0.254	0.254	0.000	0.000	0.000	0.000
27	A	43	GLY	0	0.073	0.031	34.438	0.131	0.131	0.000	0.000	0.000	0.000
28	A	44	PRO	0	-0.036	-0.051	38.258	0.007	0.007	0.000	0.000	0.000	0.000
29	A	45	LYS	1	0.839	0.943	39.717	7.178	7.178	0.000	0.000	0.000	0.000
30	A	46	GLY	0	0.023	0.046	36.066	-0.114	-0.114	0.000	0.000	0.000	0.000
31	A	47	MET	0	-0.063	-0.046	34.250	0.275	0.275	0.000	0.000	0.000	0.000
32	A	48	ASP	-1	-0.897	-0.974	33.517	-8.165	-8.165	0.000	0.000	0.000	0.000
33	A	49	LYS	1	0.821	0.908	28.168	9.656	9.656	0.000	0.000	0.000	0.000
34	A	50	MET	0	-0.027	-0.011	31.647	0.168	0.168	0.000	0.000	0.000	0.000
35	A	51	LEU	0	-0.011	-0.003	26.845	-0.284	-0.284	0.000	0.000	0.000	0.000
36	A	52	VAL	0	0.015	0.004	28.384	0.305	0.305	0.000	0.000	0.000	0.000
37	A	53	ASP	-1	-0.748	-0.848	27.283	-9.358	-9.358	0.000	0.000	0.000	0.000
38	A	54	SER	0	-0.097	-0.069	27.996	-0.113	-0.113	0.000	0.000	0.000	0.000
39	A	55	ILE	0	-0.064	-0.034	30.258	0.261	0.261	0.000	0.000	0.000	0.000
40	A	56	GLY	0	-0.035	-0.010	32.081	0.237	0.237	0.000	0.000	0.000	0.000
41	A	57	ASP	-1	-0.905	-0.948	32.360	-7.835	-7.835	0.000	0.000	0.000	0.000
42	A	58	ILE	0	-0.029	-0.029	32.579	-0.168	-0.168	0.000	0.000	0.000	0.000
43	A	59	ILE	0	-0.006	0.007	30.903	0.283	0.283	0.000	0.000	0.000	0.000
44	A	60	ILE	0	-0.036	-0.029	33.199	-0.074	-0.074	0.000	0.000	0.000	0.000
45	A	61	SER	0	-0.042	-0.042	32.917	0.073	0.073	0.000	0.000	0.000	0.000
46	A	62	ASN	0	0.059	0.030	33.393	-0.188	-0.188	0.000	0.000	0.000	0.000
47	A	63	ASP	-1	-0.816	-0.888	32.903	-9.240	-9.240	0.000	0.000	0.000	0.000
48	A	64	GLY	0	0.056	0.028	29.367	-0.155	-0.155	0.000	0.000	0.000	0.000
49	A	65	ALA	0	0.000	-0.003	28.151	-0.404	-0.404	0.000	0.000	0.000	0.000
50	A	66	THR	0	-0.073	-0.066	28.702	-0.128	-0.128	0.000	0.000	0.000	0.000
51	A	67	ILE	0	-0.010	0.000	26.319	-0.227	-0.227	0.000	0.000	0.000	0.000
52	A	68	LEU	0	-0.033	-0.022	22.803	-0.273	-0.273	0.000	0.000	0.000	0.000
53	A	69	LYS	1	0.833	0.933	23.855	9.471	9.471	0.000	0.000	0.000	0.000
54	A	70	GLU	-1	-0.901	-0.960	25.040	-9.792	-9.792	0.000	0.000	0.000	0.000
55	A	71	MET	0	-0.086	-0.038	21.373	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	72	ASP	-1	-0.892	-0.930	18.908	-13.553	-13.553	0.000	0.000	0.000	0.000
57	A	73	VAL	0	-0.034	-0.021	15.759	-0.163	-0.163	0.000	0.000	0.000	0.000
58	A	74	GLU	-1	-0.903	-0.933	11.530	-17.907	-17.907	0.000	0.000	0.000	0.000
59	A	75	HIS	0	0.017	-0.005	9.450	0.081	0.081	0.000	0.000	0.000	0.000
60	A	76	PRO	0	0.004	-0.010	8.485	1.002	1.002	0.000	0.000	0.000	0.000
61	A	77	THR	0	0.007	-0.016	10.546	0.729	0.729	0.000	0.000	0.000	0.000
62	A	78	ALA	0	0.016	0.012	12.823	1.002	1.002	0.000	0.000	0.000	0.000
63	A	79	LYS	1	0.854	0.895	13.255	18.004	18.004	0.000	0.000	0.000	0.000
64	A	80	MET	0	-0.014	-0.001	13.476	0.991	0.991	0.000	0.000	0.000	0.000
65	A	81	ILE	0	-0.009	0.007	16.905	0.695	0.695	0.000	0.000	0.000	0.000
66	A	82	VAL	0	0.044	0.024	19.273	0.721	0.721	0.000	0.000	0.000	0.000
67	A	83	GLU	-1	-0.867	-0.900	19.225	-13.162	-13.162	0.000	0.000	0.000	0.000
68	A	84	VAL	0	0.012	0.007	21.856	0.581	0.581	0.000	0.000	0.000	0.000
69	A	85	SER	0	-0.029	-0.035	24.042	0.556	0.556	0.000	0.000	0.000	0.000
70	A	86	LYS	1	0.772	0.863	21.882	13.188	13.188	0.000	0.000	0.000	0.000
71	A	87	ALA	0	0.024	0.037	27.007	0.201	0.201	0.000	0.000	0.000	0.000
72	A	88	GLN	0	-0.028	-0.015	28.590	0.277	0.277	0.000	0.000	0.000	0.000
73	A	89	ASP	-1	-0.860	-0.921	31.097	-9.879	-9.879	0.000	0.000	0.000	0.000
74	A	90	THR	0	0.012	-0.022	28.878	0.183	0.183	0.000	0.000	0.000	0.000
75	A	91	ALA	0	-0.075	-0.023	29.343	0.096	0.096	0.000	0.000	0.000	0.000
76	A	92	VAL	0	-0.027	-0.023	31.122	0.244	0.244	0.000	0.000	0.000	0.000
77	A	93	GLY	0	0.040	0.022	34.771	0.032	0.032	0.000	0.000	0.000	0.000
78	A	94	ASP	-1	-0.773	-0.912	33.393	-9.034	-9.034	0.000	0.000	0.000	0.000
79	A	95	GLY	0	-0.035	0.019	32.677	-0.209	-0.209	0.000	0.000	0.000	0.000
80	A	96	THR	0	0.047	0.013	27.489	-0.334	-0.334	0.000	0.000	0.000	0.000
81	A	97	THR	0	0.013	-0.003	28.018	-0.490	-0.490	0.000	0.000	0.000	0.000
82	A	98	THR	0	-0.032	-0.027	28.628	-0.207	-0.207	0.000	0.000	0.000	0.000
83	A	99	ALA	0	0.016	0.013	26.975	-0.237	-0.237	0.000	0.000	0.000	0.000
84	A	100	VAL	0	0.008	0.020	23.157	-0.516	-0.516	0.000	0.000	0.000	0.000
85	A	101	VAL	0	0.012	-0.008	23.979	-0.512	-0.512	0.000	0.000	0.000	0.000
86	A	102	LEU	0	-0.010	0.006	25.717	-0.244	-0.244	0.000	0.000	0.000	0.000
87	A	103	SER	0	-0.006	-0.021	21.453	-0.393	-0.393	0.000	0.000	0.000	0.000
88	A	104	GLY	0	0.017	0.017	20.931	-0.630	-0.630	0.000	0.000	0.000	0.000
89	A	105	GLU	-1	-0.781	-0.858	21.988	-11.882	-11.882	0.000	0.000	0.000	0.000
90	A	106	LEU	0	0.023	0.011	23.317	-0.166	-0.166	0.000	0.000	0.000	0.000
91	A	107	LEU	0	0.006	0.020	17.152	-0.383	-0.383	0.000	0.000	0.000	0.000
92	A	108	LYS	1	0.901	0.948	19.611	11.843	11.843	0.000	0.000	0.000	0.000
93	A	109	GLN	0	-0.073	-0.053	21.513	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	110	ALA	0	0.017	0.005	19.550	0.088	0.088	0.000	0.000	0.000	0.000
95	A	111	GLU	-1	-0.826	-0.907	16.642	-17.954	-17.954	0.000	0.000	0.000	0.000
96	A	112	THR	0	-0.032	-0.010	19.119	0.027	0.027	0.000	0.000	0.000	0.000
97	A	113	LEU	0	-0.010	-0.001	21.807	0.163	0.163	0.000	0.000	0.000	0.000
98	A	114	LEU	0	-0.021	-0.009	14.911	-0.158	-0.158	0.000	0.000	0.000	0.000
99	A	115	ASP	-1	-0.851	-0.917	17.797	-18.091	-18.091	0.000	0.000	0.000	0.000
100	A	116	GLN	0	-0.064	-0.021	19.872	0.452	0.452	0.000	0.000	0.000	0.000
101	A	117	GLY	0	-0.028	-0.004	19.171	0.420	0.420	0.000	0.000	0.000	0.000
102	A	118	VAL	0	-0.077	-0.035	20.009	0.045	0.045	0.000	0.000	0.000	0.000
103	A	119	HIS	0	0.062	0.045	13.999	0.012	0.012	0.000	0.000	0.000	0.000
104	A	120	PRO	0	0.094	0.028	13.645	0.919	0.919	0.000	0.000	0.000	0.000
105	A	121	THR	0	-0.033	-0.014	16.146	0.974	0.974	0.000	0.000	0.000	0.000
106	A	122	VAL	0	0.013	0.006	18.499	0.623	0.623	0.000	0.000	0.000	0.000
107	A	123	ILE	0	0.001	0.007	18.992	0.724	0.724	0.000	0.000	0.000	0.000
108	A	124	SER	0	-0.003	-0.015	18.795	0.350	0.350	0.000	0.000	0.000	0.000
109	A	125	ASN	0	-0.085	-0.040	21.409	0.312	0.312	0.000	0.000	0.000	0.000
110	A	126	GLY	0	0.040	0.016	24.255	0.527	0.527	0.000	0.000	0.000	0.000
111	A	127	TYR	0	-0.034	-0.042	22.116	0.592	0.592	0.000	0.000	0.000	0.000
112	A	128	ARG	1	0.782	0.879	24.775	11.962	11.962	0.000	0.000	0.000	0.000
113	A	129	LEU	0	-0.023	-0.021	26.647	0.442	0.442	0.000	0.000	0.000	0.000
114	A	130	ALA	0	0.026	0.015	29.005	0.400	0.400	0.000	0.000	0.000	0.000
115	A	131	VAL	0	0.039	0.016	27.890	0.403	0.403	0.000	0.000	0.000	0.000
116	A	132	ASN	0	-0.018	-0.003	30.006	0.239	0.239	0.000	0.000	0.000	0.000
117	A	133	GLU	-1	-0.821	-0.885	32.417	-8.369	-8.369	0.000	0.000	0.000	0.000
118	A	134	ALA	0	0.045	0.019	33.241	0.315	0.315	0.000	0.000	0.000	0.000
119	A	135	ARG	1	0.821	0.910	31.302	10.162	10.162	0.000	0.000	0.000	0.000
120	A	136	LYS	1	0.796	0.896	35.596	8.971	8.971	0.000	0.000	0.000	0.000
121	A	137	ILE	0	0.057	0.032	37.311	0.220	0.220	0.000	0.000	0.000	0.000
122	A	138	ILE	0	0.013	-0.004	36.224	0.190	0.190	0.000	0.000	0.000	0.000
123	A	139	ASP	-1	-0.858	-0.928	40.204	-7.571	-7.571	0.000	0.000	0.000	0.000
124	A	140	GLU	-1	-0.890	-0.907	42.137	-7.116	-7.116	0.000	0.000	0.000	0.000
125	A	141	ILE	0	-0.014	-0.007	41.728	0.177	0.177	0.000	0.000	0.000	0.000
126	A	142	ALA	0	-0.022	-0.004	43.315	0.083	0.083	0.000	0.000	0.000	0.000
127	A	143	GLU	-1	-0.760	-0.862	45.246	-6.177	-6.177	0.000	0.000	0.000	0.000
128	A	144	LYS	1	0.859	0.924	48.289	6.460	6.460	0.000	0.000	0.000	0.000
129	A	145	SER	0	-0.021	-0.039	50.250	0.184	0.184	0.000	0.000	0.000	0.000
130	A	146	THR	0	0.036	0.018	50.433	-0.121	-0.121	0.000	0.000	0.000	0.000
131	A	147	ASP	-1	-0.837	-0.905	52.572	-5.677	-5.677	0.000	0.000	0.000	0.000
132	A	148	ASP	-1	-0.769	-0.872	53.244	-5.883	-5.883	0.000	0.000	0.000	0.000
133	A	149	ALA	0	-0.009	0.001	53.672	-0.057	-0.057	0.000	0.000	0.000	0.000
134	A	150	THR	0	-0.046	-0.031	50.398	-0.110	-0.110	0.000	0.000	0.000	0.000
135	A	151	LEU	0	-0.023	-0.002	48.688	-0.149	-0.149	0.000	0.000	0.000	0.000
136	A	152	ARG	1	0.835	0.877	49.010	5.672	5.672	0.000	0.000	0.000	0.000
137	A	153	LYS	1	0.870	0.983	49.208	6.089	6.089	0.000	0.000	0.000	0.000
138	A	154	ILE	0	0.012	0.025	44.014	-0.103	-0.103	0.000	0.000	0.000	0.000
139	A	155	ALA	0	-0.004	-0.004	44.788	-0.147	-0.147	0.000	0.000	0.000	0.000
140	A	156	LEU	0	-0.010	-0.017	45.717	-0.085	-0.085	0.000	0.000	0.000	0.000
141	A	157	THR	0	-0.012	0.004	41.921	-0.063	-0.063	0.000	0.000	0.000	0.000
142	A	158	ALA	0	-0.033	-0.011	41.076	-0.136	-0.136	0.000	0.000	0.000	0.000
143	A	159	LEU	0	-0.041	-0.023	41.157	-0.109	-0.109	0.000	0.000	0.000	0.000
144	A	160	SER	0	-0.051	-0.046	42.703	0.059	0.059	0.000	0.000	0.000	0.000
145	A	161	GLY	0	0.006	0.024	39.491	0.072	0.072	0.000	0.000	0.000	0.000
146	A	162	LYS	1	0.835	0.926	36.634	7.809	7.809	0.000	0.000	0.000	0.000
147	A	163	ASN	0	0.015	0.015	40.531	0.290	0.290	0.000	0.000	0.000	0.000
148	A	164	THR	0	-0.024	-0.058	42.407	0.012	0.012	0.000	0.000	0.000	0.000
149	A	165	GLY	0	-0.016	0.002	45.432	0.148	0.148	0.000	0.000	0.000	0.000
150	A	166	LEU	0	0.029	-0.003	48.317	-0.042	-0.042	0.000	0.000	0.000	0.000
151	A	167	SER	0	-0.037	-0.030	51.129	0.026	0.026	0.000	0.000	0.000	0.000
152	A	168	ASN	0	0.102	0.064	45.646	0.017	0.017	0.000	0.000	0.000	0.000
153	A	169	ASP	-1	-0.790	-0.882	49.622	-5.905	-5.905	0.000	0.000	0.000	0.000
154	A	170	PHE	0	-0.017	-0.002	52.516	0.017	0.017	0.000	0.000	0.000	0.000
155	A	171	LEU	0	0.002	0.001	47.240	0.013	0.013	0.000	0.000	0.000	0.000
156	A	172	ALA	0	0.033	0.016	49.435	-0.055	-0.055	0.000	0.000	0.000	0.000
157	A	173	ASP	-1	-0.855	-0.923	50.381	-5.676	-5.676	0.000	0.000	0.000	0.000
158	A	174	LEU	0	-0.081	-0.039	51.674	0.067	0.067	0.000	0.000	0.000	0.000
159	A	175	VAL	0	0.003	0.009	46.793	0.005	0.005	0.000	0.000	0.000	0.000
160	A	176	VAL	0	0.016	0.007	49.867	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	177	LYS	1	0.917	0.973	51.799	5.458	5.458	0.000	0.000	0.000	0.000
162	A	178	ALA	0	0.003	-0.002	50.604	0.055	0.055	0.000	0.000	0.000	0.000
163	A	179	VAL	0	0.023	0.003	47.652	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	180	ASN	0	-0.035	-0.049	50.528	-0.076	-0.076	0.000	0.000	0.000	0.000
165	A	181	ALA	0	-0.052	-0.012	53.941	0.072	0.072	0.000	0.000	0.000	0.000
166	A	182	VAL	0	-0.021	-0.022	49.604	0.058	0.058	0.000	0.000	0.000	0.000
167	A	183	ALA	0	-0.011	0.010	51.335	-0.027	-0.027	0.000	0.000	0.000	0.000
168	A	184	GLU	-1	-0.861	-0.890	50.637	-6.095	-6.095	0.000	0.000	0.000	0.000
169	A	185	VAL	0	0.032	0.015	52.592	-0.090	-0.090	0.000	0.000	0.000	0.000
170	A	186	ARG	1	0.803	0.873	48.394	6.472	6.472	0.000	0.000	0.000	0.000
171	A	187	ASP	-1	-0.817	-0.912	53.082	-5.945	-5.945	0.000	0.000	0.000	0.000
172	A	188	GLY	0	0.010	0.028	53.421	-0.114	-0.114	0.000	0.000	0.000	0.000
173	A	189	LYS	1	0.832	0.886	49.191	6.354	6.354	0.000	0.000	0.000	0.000
174	A	190	THR	0	-0.004	0.001	50.474	0.093	0.093	0.000	0.000	0.000	0.000
175	A	191	ILE	0	-0.037	-0.017	46.408	-0.141	-0.141	0.000	0.000	0.000	0.000
176	A	192	VAL	0	-0.036	-0.009	46.327	0.169	0.169	0.000	0.000	0.000	0.000
177	A	193	ASP	-1	-0.759	-0.873	45.717	-6.873	-6.873	0.000	0.000	0.000	0.000
178	A	194	THR	0	0.064	0.025	42.967	0.105	0.105	0.000	0.000	0.000	0.000
179	A	195	ALA	0	-0.006	0.020	44.088	0.038	0.038	0.000	0.000	0.000	0.000
180	A	196	ASN	0	-0.093	-0.062	45.471	0.146	0.146	0.000	0.000	0.000	0.000
181	A	197	ILE	0	0.020	0.018	47.056	0.158	0.158	0.000	0.000	0.000	0.000
182	A	198	LYS	1	0.727	0.848	46.907	6.094	6.094	0.000	0.000	0.000	0.000
183	A	199	VAL	0	-0.017	-0.014	44.842	0.139	0.139	0.000	0.000	0.000	0.000
184	A	200	ASP	-1	-0.855	-0.914	46.225	-6.444	-6.444	0.000	0.000	0.000	0.000
185	A	201	LYS	1	0.884	0.960	42.062	7.012	7.012	0.000	0.000	0.000	0.000
186	A	202	LYS	1	0.807	0.877	47.702	6.023	6.023	0.000	0.000	0.000	0.000
187	A	203	ASN	0	-0.007	-0.014	45.534	0.036	0.036	0.000	0.000	0.000	0.000
188	A	204	GLY	0	0.024	0.015	49.503	0.067	0.067	0.000	0.000	0.000	0.000
189	A	205	GLY	0	0.046	0.008	51.763	-0.103	-0.103	0.000	0.000	0.000	0.000
190	A	206	SER	0	0.007	-0.023	53.368	-0.036	-0.036	0.000	0.000	0.000	0.000
191	A	207	VAL	0	0.052	0.046	49.269	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	208	ASN	0	0.009	0.010	51.839	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	209	ASP	-1	-0.823	-0.858	54.707	-5.310	-5.310	0.000	0.000	0.000	0.000
194	A	210	THR	0	-0.050	-0.024	50.558	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	211	GLN	0	-0.046	-0.025	53.410	0.106	0.106	0.000	0.000	0.000	0.000
196	A	212	PHE	0	0.021	0.017	53.916	-0.094	-0.094	0.000	0.000	0.000	0.000
197	A	213	ILE	0	-0.023	-0.013	54.270	0.129	0.129	0.000	0.000	0.000	0.000
198	A	214	SER	0	0.042	0.016	55.920	-0.074	-0.074	0.000	0.000	0.000	0.000
199	A	215	GLY	0	0.039	-0.004	56.492	0.115	0.115	0.000	0.000	0.000	0.000
200	A	216	ILE	0	-0.042	0.004	51.775	-0.112	-0.112	0.000	0.000	0.000	0.000
201	A	217	VAL	0	0.037	0.030	51.770	0.099	0.099	0.000	0.000	0.000	0.000
202	A	218	ILE	0	0.003	-0.020	51.708	-0.153	-0.153	0.000	0.000	0.000	0.000
203	A	219	ASP	-1	-0.788	-0.869	49.046	-5.927	-5.927	0.000	0.000	0.000	0.000
204	A	220	LYS	1	0.801	0.881	50.107	5.900	5.900	0.000	0.000	0.000	0.000
205	A	221	GLU	-1	-0.865	-0.913	53.911	-5.101	-5.101	0.000	0.000	0.000	0.000
206	A	222	LYS	1	0.761	0.871	57.304	4.697	4.697	0.000	0.000	0.000	0.000
207	A	223	VAL	0	-0.069	-0.040	57.841	0.002	0.002	0.000	0.000	0.000	0.000
208	A	224	HIS	0	0.019	0.000	59.922	0.088	0.088	0.000	0.000	0.000	0.000
209	A	225	SER	0	0.061	0.019	63.368	0.042	0.042	0.000	0.000	0.000	0.000
210	A	226	LYS	1	0.931	0.964	65.290	4.374	4.374	0.000	0.000	0.000	0.000
211	A	227	MET	0	-0.020	0.031	63.717	0.026	0.026	0.000	0.000	0.000	0.000
212	A	228	PRO	0	0.025	0.020	66.995	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	229	ASP	-1	-0.807	-0.901	65.177	-4.746	-4.746	0.000	0.000	0.000	0.000
214	A	230	VAL	0	-0.027	-0.022	65.063	-0.059	-0.059	0.000	0.000	0.000	0.000
215	A	231	VAL	0	-0.004	0.009	66.127	0.080	0.080	0.000	0.000	0.000	0.000
216	A	232	LYS	1	0.927	0.950	67.049	4.496	4.496	0.000	0.000	0.000	0.000
217	A	233	ASN	0	-0.019	-0.006	68.678	0.015	0.015	0.000	0.000	0.000	0.000
218	A	234	ALA	0	-0.014	0.014	64.380	0.031	0.031	0.000	0.000	0.000	0.000
219	A	235	LYS	1	0.874	0.929	65.204	4.578	4.578	0.000	0.000	0.000	0.000
220	A	236	ILE	0	0.013	-0.006	59.187	0.018	0.018	0.000	0.000	0.000	0.000
221	A	237	ALA	0	0.040	0.016	60.829	-0.036	-0.036	0.000	0.000	0.000	0.000
222	A	238	LEU	0	-0.017	-0.014	54.415	-0.039	-0.039	0.000	0.000	0.000	0.000
223	A	239	ILE	0	0.017	0.010	56.176	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	240	ASP	-1	-0.767	-0.893	50.049	-6.296	-6.296	0.000	0.000	0.000	0.000
225	A	241	SER	0	-0.049	-0.042	51.836	-0.108	-0.108	0.000	0.000	0.000	0.000
226	A	242	ALA	0	-0.012	-0.017	53.862	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	243	LEU	0	0.011	-0.001	55.710	0.059	0.059	0.000	0.000	0.000	0.000
228	A	244	GLU	-1	-0.799	-0.910	54.801	-5.553	-5.553	0.000	0.000	0.000	0.000
229	A	245	ILE	0	0.009	0.003	58.904	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	246	LYS	1	0.813	0.897	55.668	5.448	5.448	0.000	0.000	0.000	0.000
231	A	247	LYS	1	0.897	0.936	57.171	5.404	5.404	0.000	0.000	0.000	0.000
232	A	248	THR	0	-0.035	-0.031	57.320	-0.031	-0.031	0.000	0.000	0.000	0.000
233	A	249	GLU	-1	-0.815	-0.884	53.200	-5.672	-5.672	0.000	0.000	0.000	0.000
234	A	250	ILE	0	-0.007	0.008	54.536	-0.074	-0.074	0.000	0.000	0.000	0.000
235	A	251	GLU	-1	-0.804	-0.891	56.321	-5.241	-5.241	0.000	0.000	0.000	0.000
236	A	252	ALA	0	-0.006	0.001	58.017	0.080	0.080	0.000	0.000	0.000	0.000
237	A	253	LYS	1	0.888	0.935	59.722	5.095	5.095	0.000	0.000	0.000	0.000
238	A	254	VAL	0	0.031	0.026	63.545	0.049	0.049	0.000	0.000	0.000	0.000
239	A	255	GLN	0	-0.011	-0.003	66.543	-0.065	-0.065	0.000	0.000	0.000	0.000
240	A	256	ILE	0	0.010	-0.002	69.581	0.038	0.038	0.000	0.000	0.000	0.000
241	A	257	SER	0	-0.025	-0.022	72.815	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	258	ASP	-1	-0.795	-0.898	76.174	-3.897	-3.897	0.000	0.000	0.000	0.000
243	A	259	PRO	0	0.015	-0.007	76.758	-0.046	-0.046	0.000	0.000	0.000	0.000
244	A	260	SER	0	-0.030	0.000	77.061	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	261	LYS	1	0.821	0.891	74.763	3.994	3.994	0.000	0.000	0.000	0.000
246	A	262	ILE	0	0.011	0.009	71.660	-0.061	-0.061	0.000	0.000	0.000	0.000
247	A	263	GLN	0	0.006	0.009	72.533	-0.076	-0.076	0.000	0.000	0.000	0.000
248	A	264	ASP	-1	-0.797	-0.885	73.919	-4.108	-4.108	0.000	0.000	0.000	0.000
249	A	265	PHE	0	0.032	0.006	69.153	-0.034	-0.034	0.000	0.000	0.000	0.000
250	A	266	LEU	0	0.081	0.051	68.643	-0.045	-0.045	0.000	0.000	0.000	0.000
251	A	267	ASN	0	-0.074	-0.040	70.151	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	268	GLN	0	-0.017	0.002	66.136	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	269	GLU	-1	-0.879	-0.925	64.424	-4.812	-4.812	0.000	0.000	0.000	0.000
254	A	270	THR	0	-0.036	-0.031	67.341	-0.027	-0.027	0.000	0.000	0.000	0.000
255	A	271	ASN	0	0.002	-0.018	69.477	0.019	0.019	0.000	0.000	0.000	0.000
256	A	272	THR	0	-0.002	-0.007	64.651	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	273	PHE	0	0.038	0.000	61.862	-0.027	-0.027	0.000	0.000	0.000	0.000
258	A	274	LYS	1	0.847	0.931	66.672	4.244	4.244	0.000	0.000	0.000	0.000
259	A	275	GLN	0	0.021	0.010	68.489	-0.045	-0.045	0.000	0.000	0.000	0.000
260	A	276	MET	0	-0.040	-0.001	61.066	-0.024	-0.024	0.000	0.000	0.000	0.000
261	A	277	VAL	0	0.004	0.004	65.669	-0.033	-0.033	0.000	0.000	0.000	0.000
262	A	278	GLU	-1	-0.876	-0.930	67.555	-4.366	-4.366	0.000	0.000	0.000	0.000
263	A	279	LYS	1	0.808	0.877	65.836	4.739	4.739	0.000	0.000	0.000	0.000
264	A	280	ILE	0	0.036	0.022	62.864	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	281	LYS	1	0.843	0.928	66.510	4.245	4.245	0.000	0.000	0.000	0.000
266	A	282	LYS	1	0.845	0.919	70.124	4.430	4.430	0.000	0.000	0.000	0.000
267	A	283	SER	0	-0.033	-0.005	66.462	0.012	0.012	0.000	0.000	0.000	0.000
268	A	284	GLY	0	0.019	-0.010	68.488	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	285	ALA	0	-0.021	0.006	64.862	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	286	ASN	0	-0.006	-0.004	66.537	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	287	VAL	0	0.011	0.009	61.103	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	288	VAL	0	-0.006	-0.002	59.709	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	289	LEU	0	0.008	0.006	55.370	-0.022	-0.022	0.000	0.000	0.000	0.000
274	A	290	CYS	0	-0.026	0.022	55.521	-0.041	-0.041	0.000	0.000	0.000	0.000
275	A	291	GLN	0	0.030	-0.008	48.955	-0.041	-0.041	0.000	0.000	0.000	0.000
276	A	292	LYS	1	0.889	0.942	47.917	6.176	6.176	0.000	0.000	0.000	0.000
277	A	293	GLY	0	-0.006	-0.007	52.144	0.042	0.042	0.000	0.000	0.000	0.000
278	A	294	ILE	0	0.015	-0.001	54.594	0.031	0.031	0.000	0.000	0.000	0.000
279	A	295	ASP	-1	-0.780	-0.890	58.393	-5.027	-5.027	0.000	0.000	0.000	0.000
280	A	296	ASP	-1	-0.785	-0.897	59.993	-5.060	-5.060	0.000	0.000	0.000	0.000
281	A	297	VAL	0	-0.017	-0.009	62.559	0.094	0.094	0.000	0.000	0.000	0.000
282	A	298	ALA	0	0.001	-0.004	62.587	0.072	0.072	0.000	0.000	0.000	0.000
283	A	299	GLN	0	-0.055	-0.038	60.101	0.049	0.049	0.000	0.000	0.000	0.000
284	A	300	HIS	0	0.037	0.038	64.295	0.126	0.126	0.000	0.000	0.000	0.000
285	A	301	TYR	0	-0.017	-0.022	67.691	0.116	0.116	0.000	0.000	0.000	0.000
286	A	302	LEU	0	0.024	0.004	62.911	0.043	0.043	0.000	0.000	0.000	0.000
287	A	303	ALA	0	-0.005	-0.004	67.122	0.029	0.029	0.000	0.000	0.000	0.000
288	A	304	LYS	1	0.793	0.899	68.612	4.302	4.302	0.000	0.000	0.000	0.000
289	A	305	GLU	-1	-0.820	-0.903	70.064	-4.204	-4.204	0.000	0.000	0.000	0.000
290	A	306	GLY	0	-0.008	0.005	70.584	0.005	0.005	0.000	0.000	0.000	0.000
291	A	307	ILE	0	-0.043	-0.015	64.819	-0.028	-0.028	0.000	0.000	0.000	0.000
292	A	308	TYR	0	-0.008	-0.007	59.579	0.000	0.000	0.000	0.000	0.000	0.000
293	A	309	ALA	0	0.020	-0.003	61.189	-0.043	-0.043	0.000	0.000	0.000	0.000
294	A	310	VAL	0	0.040	0.023	55.051	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	311	ARG	1	0.865	0.929	54.740	5.270	5.270	0.000	0.000	0.000	0.000
296	A	312	ARG	1	0.828	0.904	49.897	5.727	5.727	0.000	0.000	0.000	0.000
297	A	313	VAL	0	0.008	0.018	49.880	-0.100	-0.100	0.000	0.000	0.000	0.000
298	A	314	LYS	1	0.924	0.942	44.263	6.597	6.597	0.000	0.000	0.000	0.000
299	A	315	LYS	1	0.889	0.958	44.764	6.504	6.504	0.000	0.000	0.000	0.000
300	A	316	SER	0	0.067	0.026	43.132	0.070	0.070	0.000	0.000	0.000	0.000
301	A	317	ASP	-1	-0.816	-0.897	45.683	-6.434	-6.434	0.000	0.000	0.000	0.000
302	A	318	MET	0	-0.030	-0.008	49.021	0.147	0.147	0.000	0.000	0.000	0.000
303	A	319	GLU	-1	-0.861	-0.946	45.591	-6.689	-6.689	0.000	0.000	0.000	0.000
304	A	320	LYS	1	0.873	0.934	44.982	6.767	6.767	0.000	0.000	0.000	0.000
305	A	321	LEU	0	0.057	0.027	50.603	0.098	0.098	0.000	0.000	0.000	0.000
306	A	322	ALA	0	-0.015	0.016	52.523	0.113	0.113	0.000	0.000	0.000	0.000
307	A	323	LYS	1	0.838	0.926	49.071	6.456	6.456	0.000	0.000	0.000	0.000
308	A	324	ALA	0	0.046	0.028	53.391	0.062	0.062	0.000	0.000	0.000	0.000
309	A	325	THR	0	-0.034	-0.036	55.798	0.121	0.121	0.000	0.000	0.000	0.000
310	A	326	GLY	0	0.028	0.016	57.550	0.119	0.119	0.000	0.000	0.000	0.000
311	A	327	ALA	0	0.001	0.015	57.276	0.058	0.058	0.000	0.000	0.000	0.000
312	A	328	LYS	1	0.808	0.898	55.818	5.163	5.163	0.000	0.000	0.000	0.000
313	A	329	ILE	0	-0.016	-0.007	50.624	0.065	0.065	0.000	0.000	0.000	0.000
314	A	330	VAL	0	0.024	0.020	54.689	-0.040	-0.040	0.000	0.000	0.000	0.000
315	A	331	THR	0	-0.008	-0.012	53.260	-0.023	-0.023	0.000	0.000	0.000	0.000
316	A	332	ASP	-1	-0.824	-0.898	55.775	-5.170	-5.170	0.000	0.000	0.000	0.000
317	A	333	LEU	0	-0.017	-0.022	59.281	0.029	0.029	0.000	0.000	0.000	0.000
318	A	334	ASP	-1	-0.837	-0.905	62.280	-4.691	-4.691	0.000	0.000	0.000	0.000
319	A	335	ASP	-1	-0.880	-0.925	59.931	-5.174	-5.174	0.000	0.000	0.000	0.000
320	A	336	LEU	0	-0.070	-0.020	61.405	-0.025	-0.025	0.000	0.000	0.000	0.000
321	A	337	THR	0	0.010	-0.012	63.602	0.102	0.102	0.000	0.000	0.000	0.000
322	A	338	PRO	0	0.032	-0.011	64.913	-0.062	-0.062	0.000	0.000	0.000	0.000
323	A	339	SER	0	-0.012	0.004	64.672	-0.012	-0.012	0.000	0.000	0.000	0.000
324	A	340	VAL	0	-0.023	-0.010	60.107	-0.071	-0.071	0.000	0.000	0.000	0.000
325	A	341	LEU	0	-0.019	0.008	60.350	-0.091	-0.091	0.000	0.000	0.000	0.000
326	A	342	GLY	0	-0.003	0.003	60.433	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	343	GLU	-1	-0.914	-0.951	61.436	-4.711	-4.711	0.000	0.000	0.000	0.000
328	A	344	ALA	0	0.009	-0.005	61.468	-0.102	-0.102	0.000	0.000	0.000	0.000
329	A	345	GLU	-1	-0.915	-0.936	63.523	-4.681	-4.681	0.000	0.000	0.000	0.000
330	A	346	THR	0	-0.043	-0.037	64.298	0.122	0.122	0.000	0.000	0.000	0.000
331	A	347	VAL	0	-0.016	0.004	60.934	-0.099	-0.099	0.000	0.000	0.000	0.000
332	A	348	GLU	-1	-0.854	-0.913	61.890	-4.786	-4.786	0.000	0.000	0.000	0.000
333	A	349	GLU	-1	-0.738	-0.843	59.724	-5.161	-5.161	0.000	0.000	0.000	0.000
334	A	350	ARG	1	0.846	0.914	59.396	5.120	5.120	0.000	0.000	0.000	0.000
335	A	351	LYS	1	0.834	0.913	58.513	5.065	5.065	0.000	0.000	0.000	0.000
336	A	352	ILE	0	-0.033	-0.013	54.021	0.042	0.042	0.000	0.000	0.000	0.000
337	A	353	GLY	0	0.023	-0.001	54.180	-0.120	-0.120	0.000	0.000	0.000	0.000
338	A	354	ASP	-1	-0.855	-0.918	54.343	-5.150	-5.150	0.000	0.000	0.000	0.000
339	A	355	ASP	-1	-0.828	-0.906	51.566	-5.717	-5.717	0.000	0.000	0.000	0.000
340	A	356	ARG	1	0.772	0.867	55.092	4.954	4.954	0.000	0.000	0.000	0.000
341	A	357	MET	0	-0.032	-0.003	51.399	-0.079	-0.079	0.000	0.000	0.000	0.000
342	A	358	THR	0	0.033	0.020	55.949	0.136	0.136	0.000	0.000	0.000	0.000
343	A	359	PHE	0	-0.018	-0.023	56.201	-0.120	-0.120	0.000	0.000	0.000	0.000
344	A	360	VAL	0	-0.007	0.003	57.544	0.109	0.109	0.000	0.000	0.000	0.000
345	A	361	MET	0	-0.003	-0.018	58.522	-0.063	-0.063	0.000	0.000	0.000	0.000
346	A	362	GLY	0	0.099	0.052	61.113	0.070	0.070	0.000	0.000	0.000	0.000
347	A	363	CYS	0	-0.100	-0.043	57.524	0.061	0.061	0.000	0.000	0.000	0.000
348	A	364	LYS	1	0.857	0.921	60.863	4.989	4.989	0.000	0.000	0.000	0.000
349	A	365	ASN	0	-0.037	-0.014	54.846	0.073	0.073	0.000	0.000	0.000	0.000
350	A	366	PRO	0	0.024	-0.001	57.776	-0.068	-0.068	0.000	0.000	0.000	0.000
351	A	367	LYS	1	0.817	0.933	54.145	5.649	5.649	0.000	0.000	0.000	0.000
352	A	368	ALA	0	-0.010	-0.020	52.983	-0.133	-0.133	0.000	0.000	0.000	0.000
353	A	369	VAL	0	-0.041	-0.002	51.827	0.122	0.122	0.000	0.000	0.000	0.000
354	A	370	SER	0	-0.024	-0.021	51.205	-0.139	-0.139	0.000	0.000	0.000	0.000
355	A	371	ILE	0	-0.026	-0.020	48.631	0.094	0.094	0.000	0.000	0.000	0.000
356	A	372	LEU	0	0.004	0.013	49.406	-0.123	-0.123	0.000	0.000	0.000	0.000
357	A	373	ILE	0	0.024	0.001	45.750	0.117	0.117	0.000	0.000	0.000	0.000
358	A	374	ARG	1	0.808	0.901	49.502	5.544	5.544	0.000	0.000	0.000	0.000
359	A	375	GLY	0	0.035	-0.020	48.548	-0.077	-0.077	0.000	0.000	0.000	0.000
360	A	376	GLY	0	-0.028	-0.007	48.711	-0.040	-0.040	0.000	0.000	0.000	0.000
361	A	377	THR	0	-0.006	-0.009	44.697	-0.047	-0.047	0.000	0.000	0.000	0.000
362	A	378	ASP	-1	-0.772	-0.851	41.960	-7.027	-7.027	0.000	0.000	0.000	0.000
363	A	379	HIS	1	0.827	0.882	37.373	7.325	7.325	0.000	0.000	0.000	0.000
364	A	380	VAL	0	0.007	0.027	40.618	-0.129	-0.129	0.000	0.000	0.000	0.000
365	A	381	VAL	0	-0.017	0.004	43.108	-0.053	-0.053	0.000	0.000	0.000	0.000
366	A	382	SER	0	0.027	-0.008	39.649	0.000	0.000	0.000	0.000	0.000	0.000
367	A	383	GLU	-1	-0.693	-0.800	37.116	-8.148	-8.148	0.000	0.000	0.000	0.000
368	A	384	VAL	0	0.004	-0.003	40.116	-0.027	-0.027	0.000	0.000	0.000	0.000
369	A	385	GLU	-1	-0.900	-0.965	41.264	-7.106	-7.106	0.000	0.000	0.000	0.000
370	A	386	ARG	1	0.842	0.924	34.903	8.230	8.230	0.000	0.000	0.000	0.000
371	A	387	ALA	0	0.005	0.000	39.353	-0.100	-0.100	0.000	0.000	0.000	0.000
372	A	388	LEU	0	0.011	0.004	40.836	0.021	0.021	0.000	0.000	0.000	0.000
373	A	389	ASN	0	-0.062	-0.042	39.806	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	390	ASP	-1	-0.792	-0.895	37.048	-8.331	-8.331	0.000	0.000	0.000	0.000
375	A	391	ALA	0	-0.006	-0.005	39.857	0.011	0.011	0.000	0.000	0.000	0.000
376	A	392	ILE	0	-0.016	-0.022	43.362	0.092	0.092	0.000	0.000	0.000	0.000
377	A	393	ARG	1	0.906	0.953	36.581	8.154	8.154	0.000	0.000	0.000	0.000
378	A	394	VAL	0	0.038	0.021	39.615	0.004	0.004	0.000	0.000	0.000	0.000
379	A	395	VAL	0	0.015	0.019	42.061	0.075	0.075	0.000	0.000	0.000	0.000
380	A	396	ALA	0	-0.019	-0.019	43.684	0.110	0.110	0.000	0.000	0.000	0.000
381	A	397	ILE	0	0.002	-0.002	38.817	0.072	0.072	0.000	0.000	0.000	0.000
382	A	398	THR	0	-0.005	-0.020	43.219	0.023	0.023	0.000	0.000	0.000	0.000
383	A	399	LYS	1	0.799	0.907	45.777	6.090	6.090	0.000	0.000	0.000	0.000
384	A	400	GLU	-1	-0.825	-0.891	43.917	-7.079	-7.079	0.000	0.000	0.000	0.000
385	A	401	ASP	-1	-0.793	-0.883	42.292	-7.526	-7.526	0.000	0.000	0.000	0.000
386	A	402	GLY	0	-0.027	-0.022	45.765	0.092	0.092	0.000	0.000	0.000	0.000
387	A	403	LYS	1	0.753	0.858	44.443	7.295	7.295	0.000	0.000	0.000	0.000
388	A	404	PHE	0	-0.024	-0.007	44.115	-0.122	-0.122	0.000	0.000	0.000	0.000
389	A	405	LEU	0	0.001	0.007	40.152	0.013	0.013	0.000	0.000	0.000	0.000
390	A	406	TRP	0	-0.020	-0.008	43.905	0.103	0.103	0.000	0.000	0.000	0.000
391	A	407	GLY	0	0.093	0.048	41.452	-0.169	-0.169	0.000	0.000	0.000	0.000
392	A	408	GLY	0	0.001	-0.019	41.026	0.026	0.026	0.000	0.000	0.000	0.000
393	A	409	GLY	0	0.005	0.002	38.084	-0.010	-0.010	0.000	0.000	0.000	0.000
394	A	410	ALA	0	0.023	0.018	38.936	-0.112	-0.112	0.000	0.000	0.000	0.000
395	A	411	VAL	0	-0.015	-0.003	37.889	-0.054	-0.054	0.000	0.000	0.000	0.000
396	A	412	GLU	-1	-0.794	-0.916	34.267	-8.850	-8.850	0.000	0.000	0.000	0.000
397	A	413	ALA	0	0.025	0.028	36.684	-0.196	-0.196	0.000	0.000	0.000	0.000
398	A	414	GLU	-1	-0.787	-0.897	39.164	-7.526	-7.526	0.000	0.000	0.000	0.000
399	A	415	LEU	0	-0.047	-0.015	34.924	-0.083	-0.083	0.000	0.000	0.000	0.000
400	A	416	ALA	0	0.021	0.016	35.108	-0.144	-0.144	0.000	0.000	0.000	0.000
401	A	417	MET	0	-0.004	0.021	36.114	-0.008	-0.008	0.000	0.000	0.000	0.000
402	A	418	ARG	1	0.729	0.825	38.598	7.530	7.530	0.000	0.000	0.000	0.000
403	A	419	LEU	0	-0.004	-0.001	32.230	-0.026	-0.026	0.000	0.000	0.000	0.000
404	A	420	ALA	0	0.010	0.001	35.199	-0.131	-0.131	0.000	0.000	0.000	0.000
405	A	421	LYS	1	0.767	0.859	36.141	7.567	7.567	0.000	0.000	0.000	0.000
406	A	422	TYR	0	-0.039	-0.041	33.184	-0.045	-0.045	0.000	0.000	0.000	0.000
407	A	423	ALA	0	0.037	0.018	33.030	-0.049	-0.049	0.000	0.000	0.000	0.000
408	A	424	ASN	0	-0.056	-0.037	34.331	-0.159	-0.159	0.000	0.000	0.000	0.000
409	A	425	SER	0	-0.064	-0.017	36.884	0.216	0.216	0.000	0.000	0.000	0.000
410	A	426	VAL	0	-0.023	-0.002	30.858	-0.051	-0.051	0.000	0.000	0.000	0.000
411	A	427	GLY	0	0.026	0.013	31.118	0.051	0.051	0.000	0.000	0.000	0.000
412	A	428	GLY	0	0.040	0.004	30.143	-0.240	-0.240	0.000	0.000	0.000	0.000
413	A	429	ARG	1	0.933	0.965	24.218	12.339	12.339	0.000	0.000	0.000	0.000
414	A	430	GLU	-1	-0.774	-0.905	25.141	-12.565	-12.565	0.000	0.000	0.000	0.000
415	A	431	GLN	0	-0.061	-0.012	27.354	0.017	0.017	0.000	0.000	0.000	0.000
416	A	432	LEU	0	0.053	0.021	26.851	0.055	0.055	0.000	0.000	0.000	0.000
417	A	433	ALA	0	0.006	0.015	24.664	-0.117	-0.117	0.000	0.000	0.000	0.000
418	A	434	ILE	0	-0.004	-0.003	26.421	-0.012	-0.012	0.000	0.000	0.000	0.000
419	A	435	GLU	-1	-0.863	-0.924	29.742	-9.849	-9.849	0.000	0.000	0.000	0.000
420	A	436	ALA	0	-0.046	-0.014	25.561	0.145	0.145	0.000	0.000	0.000	0.000
421	A	437	PHE	0	0.021	-0.001	26.851	-0.016	-0.016	0.000	0.000	0.000	0.000
422	A	438	ALA	0	-0.041	-0.023	28.529	0.164	0.164	0.000	0.000	0.000	0.000
423	A	439	LYS	1	0.890	0.929	29.644	10.673	10.673	0.000	0.000	0.000	0.000
424	A	440	ALA	0	-0.017	-0.012	27.229	0.009	0.009	0.000	0.000	0.000	0.000
425	A	441	LEU	0	-0.001	0.001	29.061	0.070	0.070	0.000	0.000	0.000	0.000
426	A	442	GLU	-1	-0.892	-0.953	32.114	-9.050	-9.050	0.000	0.000	0.000	0.000
427	A	443	ILE	0	-0.052	-0.019	28.038	0.228	0.228	0.000	0.000	0.000	0.000
428	A	444	ILE	0	0.033	0.041	30.804	0.121	0.121	0.000	0.000	0.000	0.000
429	A	445	PRO	0	0.012	-0.007	33.646	0.177	0.177	0.000	0.000	0.000	0.000
430	A	446	ARG	1	0.839	0.925	28.666	10.464	10.464	0.000	0.000	0.000	0.000
431	A	447	THR	0	0.027	0.001	31.444	0.054	0.054	0.000	0.000	0.000	0.000
432	A	448	LEU	0	-0.031	-0.006	33.655	0.192	0.192	0.000	0.000	0.000	0.000
433	A	449	ALA	0	-0.023	-0.006	37.183	0.220	0.220	0.000	0.000	0.000	0.000
434	A	450	GLU	-1	-0.876	-0.948	31.839	-9.437	-9.437	0.000	0.000	0.000	0.000
435	A	451	ASN	0	-0.036	-0.022	33.367	0.033	0.033	0.000	0.000	0.000	0.000
436	A	452	ALA	0	-0.045	-0.024	36.680	0.214	0.214	0.000	0.000	0.000	0.000
437	A	453	GLY	0	-0.015	0.006	39.214	0.236	0.236	0.000	0.000	0.000	0.000
438	A	454	ILE	0	-0.071	-0.029	40.268	0.181	0.181	0.000	0.000	0.000	0.000
439	A	455	ASP	-1	-0.790	-0.913	39.760	-7.920	-7.920	0.000	0.000	0.000	0.000
440	A	456	PRO	0	0.050	0.028	35.675	0.082	0.082	0.000	0.000	0.000	0.000
441	A	457	ILE	0	-0.006	0.017	37.285	-0.005	-0.005	0.000	0.000	0.000	0.000
442	A	458	ASN	0	-0.015	-0.024	39.134	0.169	0.169	0.000	0.000	0.000	0.000
443	A	459	THR	0	-0.010	-0.017	40.523	0.198	0.198	0.000	0.000	0.000	0.000
444	A	460	LEU	0	-0.003	0.001	35.600	0.097	0.097	0.000	0.000	0.000	0.000
445	A	461	ILE	0	-0.038	-0.018	40.200	0.077	0.077	0.000	0.000	0.000	0.000
446	A	462	LYS	1	0.869	0.934	42.807	6.850	6.850	0.000	0.000	0.000	0.000
447	A	463	LEU	0	0.016	0.025	40.089	0.111	0.111	0.000	0.000	0.000	0.000
448	A	464	LYS	1	0.942	0.969	40.476	7.594	7.594	0.000	0.000	0.000	0.000
449	A	465	ALA	0	-0.048	-0.033	42.981	0.084	0.084	0.000	0.000	0.000	0.000
450	A	466	ASP	-1	-0.824	-0.900	46.511	-6.226	-6.226	0.000	0.000	0.000	0.000
451	A	467	ASP	-1	-0.818	-0.917	43.329	-7.285	-7.285	0.000	0.000	0.000	0.000
452	A	468	GLU	-1	-0.831	-0.894	44.484	-7.286	-7.286	0.000	0.000	0.000	0.000
453	A	469	LYS	1	0.763	0.879	46.682	6.500	6.500	0.000	0.000	0.000	0.000
454	A	470	GLY	0	0.021	0.009	48.601	0.150	0.150	0.000	0.000	0.000	0.000
455	A	471	ARG	1	0.748	0.858	49.197	6.305	6.305	0.000	0.000	0.000	0.000
456	A	472	ILE	0	0.067	0.025	44.760	-0.041	-0.041	0.000	0.000	0.000	0.000
457	A	473	SER	0	-0.063	-0.040	45.577	-0.105	-0.105	0.000	0.000	0.000	0.000
458	A	474	VAL	0	-0.059	-0.030	46.110	0.064	0.064	0.000	0.000	0.000	0.000
459	A	475	GLY	0	0.061	0.023	43.279	-0.171	-0.171	0.000	0.000	0.000	0.000
460	A	476	VAL	0	-0.017	-0.020	39.551	0.176	0.176	0.000	0.000	0.000	0.000
461	A	477	ASP	-1	-0.803	-0.891	42.878	-6.451	-6.451	0.000	0.000	0.000	0.000
462	A	478	LEU	0	-0.004	-0.004	43.386	0.000	0.000	0.000	0.000	0.000	0.000
463	A	479	ASP	-1	-0.863	-0.913	45.597	-6.250	-6.250	0.000	0.000	0.000	0.000
464	A	480	ASN	0	-0.111	-0.072	49.476	0.183	0.183	0.000	0.000	0.000	0.000
465	A	481	ASN	0	-0.054	-0.023	46.085	-0.004	-0.004	0.000	0.000	0.000	0.000
466	A	482	GLY	0	0.014	-0.005	44.519	-0.004	-0.004	0.000	0.000	0.000	0.000
467	A	483	VAL	0	0.002	0.010	44.170	-0.163	-0.163	0.000	0.000	0.000	0.000
468	A	484	GLY	0	0.032	0.012	46.504	0.179	0.179	0.000	0.000	0.000	0.000
469	A	485	ASP	-1	-0.798	-0.876	47.979	-6.409	-6.409	0.000	0.000	0.000	0.000
470	A	486	MET	0	-0.008	0.016	44.902	0.079	0.079	0.000	0.000	0.000	0.000
471	A	487	LYS	1	0.824	0.920	48.273	6.215	6.215	0.000	0.000	0.000	0.000
472	A	488	ALA	0	-0.069	-0.037	51.141	0.082	0.082	0.000	0.000	0.000	0.000
473	A	489	LYS	1	0.812	0.867	47.904	6.510	6.510	0.000	0.000	0.000	0.000
474	A	490	GLY	0	-0.086	-0.039	49.904	0.000	0.000	0.000	0.000	0.000	0.000
475	A	491	VAL	0	0.065	0.018	44.160	-0.019	-0.019	0.000	0.000	0.000	0.000
476	A	492	VAL	0	-0.050	-0.030	44.475	-0.010	-0.010	0.000	0.000	0.000	0.000
477	A	493	ASP	-1	-0.795	-0.887	38.849	-8.064	-8.064	0.000	0.000	0.000	0.000
478	A	494	PRO	0	0.007	-0.006	39.395	0.115	0.115	0.000	0.000	0.000	0.000
479	A	495	LEU	0	0.023	0.006	39.546	-0.209	-0.209	0.000	0.000	0.000	0.000
480	A	496	ARG	1	0.789	0.863	37.586	7.437	7.437	0.000	0.000	0.000	0.000
481	A	497	VAL	0	0.032	0.022	34.651	-0.216	-0.216	0.000	0.000	0.000	0.000
482	A	498	LYS	1	0.829	0.910	34.354	8.244	8.244	0.000	0.000	0.000	0.000
483	A	499	THR	0	-0.045	-0.034	34.362	-0.306	-0.306	0.000	0.000	0.000	0.000
484	A	500	HIS	0	-0.031	-0.013	31.671	-0.095	-0.095	0.000	0.000	0.000	0.000
485	A	501	ALA	0	0.015	0.016	30.049	-0.425	-0.425	0.000	0.000	0.000	0.000
486	A	502	LEU	0	-0.012	-0.011	28.968	-0.416	-0.416	0.000	0.000	0.000	0.000
487	A	503	GLU	-1	-0.728	-0.843	28.016	-11.212	-11.212	0.000	0.000	0.000	0.000
488	A	504	SER	0	-0.008	-0.011	26.104	-0.583	-0.583	0.000	0.000	0.000	0.000
489	A	505	ALA	0	-0.002	0.005	24.288	-0.588	-0.588	0.000	0.000	0.000	0.000
490	A	506	VAL	0	-0.002	0.006	23.385	-0.678	-0.678	0.000	0.000	0.000	0.000
491	A	507	GLU	-1	-0.926	-0.953	22.477	-13.105	-13.105	0.000	0.000	0.000	0.000
492	A	508	VAL	0	0.026	0.013	19.034	-0.935	-0.935	0.000	0.000	0.000	0.000
493	A	509	ALA	0	0.014	0.006	18.662	-1.078	-1.078	0.000	0.000	0.000	0.000
494	A	510	THR	0	-0.055	-0.050	18.038	-0.982	-0.982	0.000	0.000	0.000	0.000
495	A	511	MET	0	-0.076	-0.039	15.596	-1.001	-1.001	0.000	0.000	0.000	0.000
496	A	512	ILE	0	0.012	0.003	13.716	-1.676	-1.676	0.000	0.000	0.000	0.000
497	A	513	LEU	0	0.009	0.001	13.177	-1.800	-1.800	0.000	0.000	0.000	0.000
498	A	514	ARG	1	0.874	0.931	13.364	19.337	19.337	0.000	0.000	0.000	0.000
499	A	515	ILE	0	-0.032	0.011	8.040	-1.399	-1.399	0.000	0.000	0.000	0.000
500	A	516	ASP	-1	-0.885	-0.942	6.331	-41.049	-41.049	0.000	0.000	0.000	0.000
501	A	517	ASP	-1	-0.757	-0.845	1.677	-152.073	-161.382	33.374	-14.806	-9.259	-0.167
502	A	518	VAL	0	0.007	0.012	3.303	9.603	10.451	0.033	-0.301	-0.579	-0.001
503	A	519	ILE	0	0.007	0.004	2.226	-13.033	-9.589	7.150	-4.169	-6.425	-0.036

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ARG)