FMO DATABASE

FMODB ID: LNK89

Calculation Name: 1S6Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S6Y

Chain ID: A

ChEMBL ID:

UniProt ID: P84135

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	416
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7442721.176432
FMO2-HF: Nuclear repulsion	7282047.400332
FMO2-HF: Total energy	-160673.7761
FMO2-MP2: Total energy	-161143.566064

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:4:ARG)

Summations of interaction energy for fragment #1(A:4: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.
-211.648	-209.793	30.006	-11.922	-19.934	-0.125

Interaction energy analysis for fragmet #1(A:4:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.856 / q_NPA : 0.917

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	6	LYS	1	0.844	0.936	3.865	19.785	21.429	-0.013	-0.805	-0.825	0.003
4	A	7	ILE	0	-0.021	-0.014	6.647	3.373	3.373	0.000	0.000	0.000	0.000
5	A	8	ALA	0	0.014	0.019	9.492	-0.224	-0.224	0.000	0.000	0.000	0.000
6	A	9	THR	0	-0.016	-0.021	13.053	0.144	0.144	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.018	0.021	15.914	0.418	0.418	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.007	-0.001	19.477	0.548	0.548	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.040	0.019	18.278	-0.055	-0.055	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.021	0.012	18.949	-0.317	-0.317	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.014	-0.010	21.223	0.982	0.982	0.000	0.000	0.000	0.000
12	A	15	SER	0	0.044	0.013	21.427	-0.384	-0.384	0.000	0.000	0.000	0.000
13	A	16	TYR	0	-0.036	-0.023	21.680	0.189	0.189	0.000	0.000	0.000	0.000
14	A	17	THR	0	0.020	-0.001	16.093	-0.422	-0.422	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.041	0.007	16.250	-1.207	-1.207	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.782	-0.860	16.399	-15.930	-15.930	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.002	-0.002	13.660	-0.368	-0.368	0.000	0.000	0.000	0.000
18	A	21	VAL	0	0.037	0.013	11.286	-1.406	-1.406	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.882	-0.930	11.890	-18.232	-18.232	0.000	0.000	0.000	0.000
20	A	23	GLY	0	-0.004	-0.009	13.586	-0.420	-0.420	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.033	0.003	8.987	-0.174	-0.174	0.000	0.000	0.000	0.000
22	A	25	ILE	0	-0.011	-0.006	9.221	-1.886	-1.886	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.768	0.869	10.255	16.898	16.898	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.794	0.873	10.979	20.616	20.616	0.000	0.000	0.000	0.000
25	A	28	TYR	0	0.033	0.039	1.937	-15.608	-17.492	6.941	-1.953	-3.103	-0.019
26	A	29	HIS	0	-0.059	-0.027	6.581	-2.719	-2.719	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.771	-0.836	8.878	-20.245	-20.245	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.015	0.001	7.082	1.074	1.074	0.000	0.000	0.000	0.000
29	A	32	PRO	0	0.026	0.029	2.469	-4.875	-3.757	0.411	-0.357	-1.172	0.000
30	A	33	VAL	0	-0.026	-0.027	2.583	-9.277	-6.913	3.162	-2.211	-3.316	-0.026
31	A	34	GLY	0	-0.012	-0.021	2.483	-18.468	-17.122	7.348	-3.778	-4.915	-0.015
32	A	35	GLU	-1	-0.822	-0.900	2.935	-34.301	-36.641	0.280	3.146	-1.085	-0.003
33	A	36	LEU	0	-0.008	-0.006	6.304	2.155	2.155	0.000	0.000	0.000	0.000
34	A	37	TRP	0	-0.009	-0.020	9.614	3.679	3.679	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.006	0.003	12.673	1.652	1.652	0.000	0.000	0.000	0.000
36	A	39	VAL	0	0.029	-0.001	15.367	0.506	0.506	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.849	-0.913	18.519	-13.547	-13.547	0.000	0.000	0.000	0.000
38	A	41	ILE	0	0.030	0.006	22.162	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	42	PRO	0	0.022	-0.006	25.501	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.895	-0.928	27.505	-10.293	-10.293	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.013	0.010	26.450	0.262	0.262	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.825	0.884	23.739	12.054	12.054	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.906	-0.946	23.262	-11.502	-11.502	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.794	0.908	23.920	11.669	11.669	0.000	0.000	0.000	0.000
45	A	48	LEU	0	0.009	0.001	17.642	-0.464	-0.464	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.811	-0.884	19.030	-14.205	-14.205	0.000	0.000	0.000	0.000
47	A	50	ILE	0	-0.021	0.000	19.626	-0.545	-0.545	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.010	-0.013	18.126	-0.432	-0.432	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.020	0.015	15.424	-1.038	-1.038	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.031	0.014	14.844	-1.327	-1.327	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.086	-0.020	16.331	-0.420	-0.420	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.045	0.012	12.691	-0.512	-0.512	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.808	0.894	9.126	27.835	27.835	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.841	0.901	11.777	14.796	14.796	0.000	0.000	0.000	0.000
55	A	58	MET	0	-0.075	-0.030	13.341	0.234	0.234	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.022	0.002	7.696	0.426	0.426	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.925	-0.944	9.300	-24.580	-24.580	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.918	0.964	10.571	18.084	18.084	0.000	0.000	0.000	0.000
59	A	62	ALA	0	-0.070	-0.038	10.662	1.370	1.370	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.004	0.009	9.763	0.072	0.072	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.029	-0.016	5.736	-2.159	-2.159	0.000	0.000	0.000	0.000
62	A	65	PRO	0	-0.002	0.009	2.648	-0.170	1.294	0.526	-0.795	-1.195	-0.001
63	A	66	ILE	0	-0.029	-0.005	1.764	-37.979	-40.132	11.352	-5.143	-4.055	-0.064
64	A	67	GLU	-1	-0.809	-0.904	3.921	-25.801	-25.624	0.000	-0.021	-0.156	0.000
65	A	68	ILE	0	-0.033	-0.010	5.985	2.470	2.470	0.000	0.000	0.000	0.000
66	A	69	HIS	0	-0.009	0.002	8.140	3.389	3.389	0.000	0.000	0.000	0.000
67	A	70	LEU	0	0.001	-0.002	11.734	0.788	0.788	0.000	0.000	0.000	0.000
68	A	71	THR	0	-0.038	-0.028	15.566	0.574	0.574	0.000	0.000	0.000	0.000
69	A	72	LEU	0	0.015	-0.001	18.153	0.277	0.277	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.832	-0.880	20.163	-15.262	-15.262	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.827	0.859	18.643	12.272	12.272	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.780	0.860	17.672	12.756	12.756	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.881	0.923	15.174	16.368	16.368	0.000	0.000	0.000	0.000
74	A	77	ALA	0	-0.011	-0.005	13.651	-1.514	-1.514	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.023	-0.021	12.927	-1.433	-1.433	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.929	-0.961	13.232	-20.564	-20.564	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.057	0.038	9.867	-1.791	-1.791	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.067	-0.030	8.345	-2.789	-2.789	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.792	-0.895	5.610	-33.140	-33.140	0.000	0.000	0.000	0.000
80	A	83	PHE	0	-0.050	-0.039	8.088	2.500	2.500	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.047	0.022	11.624	-0.977	-0.977	0.000	0.000	0.000	0.000
82	A	85	THR	0	0.002	0.008	14.828	0.839	0.839	0.000	0.000	0.000	0.000
83	A	86	THR	0	0.023	0.013	16.912	-0.076	-0.076	0.000	0.000	0.000	0.000
84	A	87	GLN	0	-0.071	-0.029	18.913	0.313	0.313	0.000	0.000	0.000	0.000
85	A	88	PHE	0	0.051	0.017	22.218	0.195	0.195	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.806	0.859	24.904	11.336	11.336	0.000	0.000	0.000	0.000
87	A	90	VAL	0	0.046	0.037	28.705	0.037	0.037	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.093	0.047	30.650	0.297	0.297	0.000	0.000	0.000	0.000
89	A	92	GLY	0	-0.011	-0.001	30.898	0.230	0.230	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.047	-0.044	30.938	0.107	0.107	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.876	-0.930	33.813	-7.995	-7.995	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.027	0.011	35.336	0.238	0.238	0.000	0.000	0.000	0.000
93	A	96	ARG	1	0.772	0.888	32.462	9.752	9.752	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.032	0.004	36.568	0.152	0.152	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.891	0.958	39.528	8.179	8.179	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.810	-0.888	36.855	-8.541	-8.541	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.790	-0.867	37.375	-8.646	-8.646	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.774	0.848	41.519	7.489	7.489	0.000	0.000	0.000	0.000
99	A	102	ILE	0	-0.002	0.007	43.827	0.173	0.173	0.000	0.000	0.000	0.000
100	A	103	PRO	0	0.017	-0.001	43.563	0.184	0.184	0.000	0.000	0.000	0.000
101	A	104	LEU	0	0.004	0.008	45.321	0.176	0.176	0.000	0.000	0.000	0.000
102	A	105	LYS	1	0.753	0.870	48.576	6.575	6.575	0.000	0.000	0.000	0.000
103	A	106	TYR	0	-0.056	-0.042	49.889	0.204	0.204	0.000	0.000	0.000	0.000
104	A	107	GLY	0	-0.032	-0.001	51.775	0.072	0.072	0.000	0.000	0.000	0.000
105	A	108	VAL	0	-0.051	-0.019	46.338	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.013	-0.010	42.587	-0.061	-0.061	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.021	-0.001	42.676	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	111	GLN	0	0.041	0.017	35.274	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.820	-0.892	31.925	-10.321	-10.321	0.000	0.000	0.000	0.000
110	A	113	THR	0	-0.066	-0.045	32.320	-0.188	-0.188	0.000	0.000	0.000	0.000
111	A	114	ASN	0	0.010	0.015	35.487	0.165	0.165	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.064	0.044	39.181	0.027	0.027	0.000	0.000	0.000	0.000
113	A	116	PRO	0	0.040	0.004	40.900	-0.177	-0.177	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.031	0.030	39.634	-0.104	-0.104	0.000	0.000	0.000	0.000
115	A	118	GLY	0	-0.027	-0.004	36.229	-0.247	-0.247	0.000	0.000	0.000	0.000
116	A	119	LEU	0	0.000	0.005	36.162	-0.238	-0.238	0.000	0.000	0.000	0.000
117	A	120	PHE	0	0.032	0.000	37.363	-0.161	-0.161	0.000	0.000	0.000	0.000
118	A	121	LYS	1	0.849	0.938	28.897	10.565	10.565	0.000	0.000	0.000	0.000
119	A	122	GLY	0	0.043	0.020	33.034	-0.341	-0.341	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.018	-0.015	33.319	-0.225	-0.225	0.000	0.000	0.000	0.000
121	A	124	ARG	1	0.828	0.893	33.376	9.078	9.078	0.000	0.000	0.000	0.000
122	A	125	THR	0	-0.101	-0.052	28.073	-0.409	-0.409	0.000	0.000	0.000	0.000
123	A	126	ILE	0	0.051	0.008	29.095	-0.386	-0.386	0.000	0.000	0.000	0.000
124	A	127	PRO	0	0.003	0.013	29.106	-0.254	-0.254	0.000	0.000	0.000	0.000
125	A	128	VAL	0	0.013	0.009	25.562	-0.199	-0.199	0.000	0.000	0.000	0.000
126	A	129	ILE	0	-0.015	-0.003	24.023	-0.478	-0.478	0.000	0.000	0.000	0.000
127	A	130	LEU	0	0.034	0.012	24.390	-0.372	-0.372	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.819	-0.870	25.855	-11.584	-11.584	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.020	-0.015	20.196	-0.327	-0.327	0.000	0.000	0.000	0.000
130	A	133	ILE	0	0.034	0.006	21.042	-0.531	-0.531	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.825	0.903	21.829	10.779	10.779	0.000	0.000	0.000	0.000
132	A	135	ASP	-1	-0.759	-0.850	19.852	-13.495	-13.495	0.000	0.000	0.000	0.000
133	A	136	MET	0	0.008	-0.001	15.646	-0.337	-0.337	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.856	-0.934	17.712	-11.811	-11.811	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.885	-0.904	19.307	-12.761	-12.761	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.024	-0.026	15.524	-0.204	-0.204	0.000	0.000	0.000	0.000
137	A	140	CYS	0	-0.047	-0.001	12.669	-1.068	-1.068	0.000	0.000	0.000	0.000
138	A	141	PRO	0	0.034	0.034	14.218	0.018	0.018	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.926	-0.955	10.548	-19.215	-19.215	0.000	0.000	0.000	0.000
140	A	143	ALA	0	0.035	0.031	11.873	-0.267	-0.267	0.000	0.000	0.000	0.000
141	A	144	TRP	0	-0.034	-0.020	11.791	1.841	1.841	0.000	0.000	0.000	0.000
142	A	145	LEU	0	0.000	0.004	14.551	-0.838	-0.838	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.005	-0.008	14.704	0.729	0.729	0.000	0.000	0.000	0.000
144	A	147	ASN	0	0.038	0.004	18.130	-0.443	-0.443	0.000	0.000	0.000	0.000
145	A	148	PHE	0	-0.006	-0.024	17.462	0.327	0.327	0.000	0.000	0.000	0.000
146	A	149	THR	0	-0.082	-0.045	22.896	0.589	0.589	0.000	0.000	0.000	0.000
147	A	150	ASN	0	0.058	0.024	25.544	0.514	0.514	0.000	0.000	0.000	0.000
148	A	151	PRO	0	0.057	0.028	28.989	-0.058	-0.058	0.000	0.000	0.000	0.000
149	A	152	ALA	0	0.034	0.017	26.482	0.022	0.022	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.034	0.040	27.843	-0.221	-0.221	0.000	0.000	0.000	0.000
151	A	154	MET	0	-0.011	-0.002	30.046	-0.094	-0.094	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.040	-0.013	26.078	0.057	0.057	0.000	0.000	0.000	0.000
153	A	156	THR	0	0.004	-0.015	24.926	-0.290	-0.290	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.726	-0.826	27.021	-9.078	-9.078	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.004	-0.007	29.586	0.159	0.159	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.031	-0.012	23.329	0.084	0.084	0.000	0.000	0.000	0.000
157	A	160	LEU	0	-0.011	-0.010	25.194	0.014	0.014	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.786	0.877	27.728	8.950	8.950	0.000	0.000	0.000	0.000
159	A	162	TYR	0	-0.077	-0.061	29.891	0.194	0.194	0.000	0.000	0.000	0.000
160	A	163	THR	0	-0.053	-0.030	24.609	-0.247	-0.247	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.864	0.929	24.360	11.036	11.036	0.000	0.000	0.000	0.000
162	A	165	GLN	0	-0.012	0.009	17.004	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.931	-0.976	21.345	-11.246	-11.246	0.000	0.000	0.000	0.000
164	A	167	LYS	1	0.836	0.929	13.272	16.940	16.940	0.000	0.000	0.000	0.000
165	A	168	VAL	0	-0.008	-0.001	18.424	-0.587	-0.587	0.000	0.000	0.000	0.000
166	A	169	VAL	0	-0.017	-0.005	18.563	0.254	0.254	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.013	0.018	21.117	-0.358	-0.358	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.003	0.001	19.401	0.386	0.386	0.000	0.000	0.000	0.000
169	A	172	CYS	0	-0.017	-0.002	23.511	0.497	0.497	0.000	0.000	0.000	0.000
170	A	173	ASN	0	0.023	0.009	26.215	-0.153	-0.153	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.007	-0.008	27.439	0.190	0.190	0.000	0.000	0.000	0.000
172	A	175	PRO	0	0.049	0.025	28.102	0.204	0.204	0.000	0.000	0.000	0.000
173	A	176	ILE	0	0.028	0.018	25.314	0.243	0.243	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.044	0.020	28.386	0.159	0.159	0.000	0.000	0.000	0.000
175	A	178	MET	0	-0.055	-0.019	30.938	0.238	0.238	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.898	0.953	26.394	11.299	11.299	0.000	0.000	0.000	0.000
177	A	180	MET	0	-0.003	-0.002	28.241	0.078	0.078	0.000	0.000	0.000	0.000
178	A	181	GLY	0	-0.005	0.003	31.797	0.228	0.228	0.000	0.000	0.000	0.000
179	A	182	VAL	0	-0.003	-0.016	35.344	0.263	0.263	0.000	0.000	0.000	0.000
180	A	183	ALA	0	0.029	0.030	33.412	0.223	0.223	0.000	0.000	0.000	0.000
181	A	184	LYS	1	0.964	0.985	35.197	8.433	8.433	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.063	-0.040	36.640	0.206	0.206	0.000	0.000	0.000	0.000
183	A	186	LEU	0	-0.040	-0.020	38.512	0.267	0.267	0.000	0.000	0.000	0.000
184	A	187	GLY	0	-0.060	-0.006	38.665	0.128	0.128	0.000	0.000	0.000	0.000
185	A	188	VAL	0	-0.056	-0.034	35.020	0.046	0.046	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.819	-0.899	30.972	-9.563	-9.563	0.000	0.000	0.000	0.000
187	A	190	ALA	0	-0.006	-0.030	28.848	0.082	0.082	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.905	-0.956	27.377	-10.736	-10.736	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.792	0.857	29.058	8.914	8.914	0.000	0.000	0.000	0.000
190	A	193	VAL	0	-0.033	0.002	32.286	0.325	0.325	0.000	0.000	0.000	0.000
191	A	194	HIS	0	0.005	0.008	28.792	-0.538	-0.538	0.000	0.000	0.000	0.000
192	A	195	ILE	0	-0.016	-0.009	31.624	0.359	0.359	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.804	-0.875	31.754	-9.199	-9.199	0.000	0.000	0.000	0.000
194	A	197	PHE	0	-0.046	-0.026	29.723	0.261	0.261	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.039	0.008	31.946	-0.145	-0.145	0.000	0.000	0.000	0.000
196	A	199	GLY	0	-0.001	0.004	33.385	0.277	0.277	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.007	0.009	32.502	-0.164	-0.164	0.000	0.000	0.000	0.000
198	A	201	ASN	0	0.104	0.045	29.651	-0.222	-0.222	0.000	0.000	0.000	0.000
199	A	202	HIS	0	-0.050	-0.015	30.589	0.454	0.454	0.000	0.000	0.000	0.000
200	A	203	MET	0	0.004	0.033	34.057	0.377	0.377	0.000	0.000	0.000	0.000
201	A	204	VAL	0	0.005	0.016	31.801	0.153	0.153	0.000	0.000	0.000	0.000
202	A	205	PHE	0	0.029	-0.011	34.951	0.150	0.150	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.005	0.000	35.535	-0.232	-0.232	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.023	-0.033	36.614	0.273	0.273	0.000	0.000	0.000	0.000
205	A	208	HIS	1	0.868	0.924	37.167	8.023	8.023	0.000	0.000	0.000	0.000
206	A	209	VAL	0	0.001	-0.001	36.473	-0.278	-0.278	0.000	0.000	0.000	0.000
207	A	210	TYR	0	-0.041	-0.042	34.743	0.327	0.327	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.004	-0.013	35.952	-0.228	-0.228	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.791	-0.863	35.391	-8.444	-8.444	0.000	0.000	0.000	0.000
210	A	213	GLY	0	-0.007	0.004	35.391	0.046	0.046	0.000	0.000	0.000	0.000
211	A	214	VAL	0	-0.010	0.001	36.190	0.131	0.131	0.000	0.000	0.000	0.000
212	A	215	GLU	-1	-0.796	-0.845	39.504	-7.662	-7.662	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.029	-0.023	39.710	0.202	0.202	0.000	0.000	0.000	0.000
214	A	217	THR	0	0.008	-0.028	41.062	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.899	-0.949	42.393	-6.449	-6.449	0.000	0.000	0.000	0.000
216	A	219	LYS	1	0.942	0.983	44.065	7.201	7.201	0.000	0.000	0.000	0.000
217	A	220	VAL	0	0.004	-0.009	39.857	0.012	0.012	0.000	0.000	0.000	0.000
218	A	221	ILE	0	0.007	0.011	43.140	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.827	-0.916	45.170	-6.253	-6.253	0.000	0.000	0.000	0.000
220	A	223	LEU	0	-0.016	-0.012	43.806	0.070	0.070	0.000	0.000	0.000	0.000
221	A	224	VAL	0	-0.020	-0.017	41.633	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	225	ALA	0	-0.027	0.000	44.386	0.006	0.006	0.000	0.000	0.000	0.000
223	A	226	HIS	1	0.791	0.880	47.602	6.549	6.549	0.000	0.000	0.000	0.000
224	A	227	PRO	0	-0.009	0.028	44.697	0.113	0.113	0.000	0.000	0.000	0.000
225	A	240	LEU	0	0.022	0.003	41.390	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	241	GLY	0	0.019	-0.002	43.180	0.085	0.085	0.000	0.000	0.000	0.000
227	A	242	TRP	0	0.000	-0.003	41.884	0.125	0.125	0.000	0.000	0.000	0.000
228	A	243	GLU	-1	-0.837	-0.922	47.777	-5.994	-5.994	0.000	0.000	0.000	0.000
229	A	244	PRO	0	0.002	-0.003	50.345	-0.084	-0.084	0.000	0.000	0.000	0.000
230	A	245	ASP	-1	-0.854	-0.937	50.836	-5.943	-5.943	0.000	0.000	0.000	0.000
231	A	246	PHE	0	-0.022	0.001	46.758	0.016	0.016	0.000	0.000	0.000	0.000
232	A	247	LEU	0	-0.027	-0.010	44.098	-0.082	-0.082	0.000	0.000	0.000	0.000
233	A	248	LYS	1	0.910	0.952	47.481	6.077	6.077	0.000	0.000	0.000	0.000
234	A	249	GLY	0	-0.008	0.014	49.878	0.050	0.050	0.000	0.000	0.000	0.000
235	A	250	LEU	0	-0.058	-0.035	44.181	0.012	0.012	0.000	0.000	0.000	0.000
236	A	251	LYS	1	0.834	0.909	45.888	6.230	6.230	0.000	0.000	0.000	0.000
237	A	252	VAL	0	0.006	0.014	40.675	-0.122	-0.122	0.000	0.000	0.000	0.000
238	A	253	LEU	0	-0.003	0.002	37.139	0.112	0.112	0.000	0.000	0.000	0.000
239	A	254	PRO	0	0.021	0.008	38.789	-0.211	-0.211	0.000	0.000	0.000	0.000
240	A	255	CYS	0	-0.026	0.003	35.585	-0.134	-0.134	0.000	0.000	0.000	0.000
241	A	256	PRO	0	0.001	-0.031	35.612	0.204	0.204	0.000	0.000	0.000	0.000
242	A	257	TYR	0	0.032	0.016	33.513	0.070	0.070	0.000	0.000	0.000	0.000
243	A	258	HIS	0	0.066	0.027	38.157	0.145	0.145	0.000	0.000	0.000	0.000
244	A	259	ARG	1	0.806	0.897	39.882	8.025	8.025	0.000	0.000	0.000	0.000
245	A	260	TYR	0	-0.035	-0.048	39.191	0.083	0.083	0.000	0.000	0.000	0.000
246	A	261	TYR	0	-0.030	-0.024	40.002	0.175	0.175	0.000	0.000	0.000	0.000
247	A	262	PHE	0	-0.030	-0.015	43.717	0.108	0.108	0.000	0.000	0.000	0.000
248	A	263	GLN	0	0.005	0.010	46.623	-0.027	-0.027	0.000	0.000	0.000	0.000
249	A	264	THR	0	0.031	-0.002	46.951	-0.027	-0.027	0.000	0.000	0.000	0.000
250	A	265	ASP	-1	-0.853	-0.917	48.100	-6.369	-6.369	0.000	0.000	0.000	0.000
251	A	266	LYS	1	0.870	0.935	45.391	7.059	7.059	0.000	0.000	0.000	0.000
252	A	267	MET	0	-0.066	-0.019	41.917	-0.076	-0.076	0.000	0.000	0.000	0.000
253	A	268	LEU	0	0.042	0.018	46.007	-0.088	-0.088	0.000	0.000	0.000	0.000
254	A	269	ALA	0	-0.014	-0.005	48.184	0.022	0.022	0.000	0.000	0.000	0.000
255	A	270	GLU	-1	-0.834	-0.920	43.319	-7.490	-7.490	0.000	0.000	0.000	0.000
256	A	271	GLU	-1	-0.768	-0.876	42.386	-7.700	-7.700	0.000	0.000	0.000	0.000
257	A	272	LEU	0	-0.026	-0.021	45.228	0.014	0.014	0.000	0.000	0.000	0.000
258	A	273	GLU	-1	-0.824	-0.879	46.622	-6.911	-6.911	0.000	0.000	0.000	0.000
259	A	274	ALA	0	0.047	0.036	42.812	0.004	0.004	0.000	0.000	0.000	0.000
260	A	275	ALA	0	0.002	-0.002	44.807	-0.022	-0.022	0.000	0.000	0.000	0.000
261	A	276	LYS	1	0.874	0.947	45.709	6.384	6.384	0.000	0.000	0.000	0.000
262	A	277	THR	0	-0.043	-0.029	46.764	0.072	0.072	0.000	0.000	0.000	0.000
263	A	278	LYS	1	0.781	0.866	41.861	7.184	7.184	0.000	0.000	0.000	0.000
264	A	279	GLY	0	0.048	0.037	41.798	-0.140	-0.140	0.000	0.000	0.000	0.000
265	A	280	THR	0	-0.034	-0.049	39.570	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	281	ARG	1	0.932	0.969	32.480	9.351	9.351	0.000	0.000	0.000	0.000
267	A	282	ALA	0	0.003	-0.024	35.183	-0.277	-0.277	0.000	0.000	0.000	0.000
268	A	283	GLU	-1	-0.763	-0.827	35.428	-7.928	-7.928	0.000	0.000	0.000	0.000
269	A	284	VAL	0	0.023	0.012	36.057	-0.151	-0.151	0.000	0.000	0.000	0.000
270	A	285	VAL	0	-0.045	-0.029	30.650	-0.197	-0.197	0.000	0.000	0.000	0.000
271	A	286	GLN	0	0.049	0.027	32.066	-0.238	-0.238	0.000	0.000	0.000	0.000
272	A	287	GLN	0	-0.028	-0.012	33.433	-0.135	-0.135	0.000	0.000	0.000	0.000
273	A	288	LEU	0	0.030	0.016	30.118	-0.163	-0.163	0.000	0.000	0.000	0.000
274	A	289	GLU	-1	-0.827	-0.924	27.881	-11.817	-11.817	0.000	0.000	0.000	0.000
275	A	290	LYS	1	0.867	0.936	28.864	8.738	8.738	0.000	0.000	0.000	0.000
276	A	291	GLU	-1	-0.963	-0.977	30.653	-9.303	-9.303	0.000	0.000	0.000	0.000
277	A	292	LEU	0	-0.055	-0.023	25.245	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	293	PHE	0	0.023	-0.021	23.261	-0.407	-0.407	0.000	0.000	0.000	0.000
279	A	294	GLU	-1	-0.813	-0.881	25.937	-10.859	-10.859	0.000	0.000	0.000	0.000
280	A	295	LEU	0	-0.049	-0.032	26.030	-0.018	-0.018	0.000	0.000	0.000	0.000
281	A	296	TYR	0	-0.046	-0.018	21.699	-0.380	-0.380	0.000	0.000	0.000	0.000
282	A	297	LYS	1	0.848	0.914	22.177	10.561	10.561	0.000	0.000	0.000	0.000
283	A	298	ASP	-1	-0.810	-0.915	22.425	-13.881	-13.881	0.000	0.000	0.000	0.000
284	A	299	PRO	0	-0.115	-0.030	20.294	0.221	0.221	0.000	0.000	0.000	0.000
285	A	314	ARG	1	1.028	1.019	24.555	11.535	11.535	0.000	0.000	0.000	0.000
286	A	315	GLY	0	0.010	-0.005	26.549	0.013	0.013	0.000	0.000	0.000	0.000
287	A	316	GLY	0	-0.039	-0.019	28.644	0.097	0.097	0.000	0.000	0.000	0.000
288	A	317	ALA	0	-0.055	-0.029	25.428	0.202	0.202	0.000	0.000	0.000	0.000
289	A	318	TYR	0	-0.008	-0.005	23.195	0.007	0.007	0.000	0.000	0.000	0.000
290	A	319	TYR	0	-0.005	-0.003	22.227	0.220	0.220	0.000	0.000	0.000	0.000
291	A	320	SER	0	0.011	-0.017	17.361	-0.385	-0.385	0.000	0.000	0.000	0.000
292	A	321	ASP	-1	-0.798	-0.864	17.325	-17.989	-17.989	0.000	0.000	0.000	0.000
293	A	322	ALA	0	0.016	0.020	18.308	-0.348	-0.348	0.000	0.000	0.000	0.000
294	A	323	ALA	0	0.018	0.009	17.027	-0.192	-0.192	0.000	0.000	0.000	0.000
295	A	324	CYS	0	-0.036	-0.014	13.807	-1.052	-1.052	0.000	0.000	0.000	0.000
296	A	325	SER	0	-0.036	-0.025	14.159	-0.869	-0.869	0.000	0.000	0.000	0.000
297	A	326	LEU	0	0.048	0.031	15.953	-0.183	-0.183	0.000	0.000	0.000	0.000
298	A	327	ILE	0	0.000	-0.006	10.503	0.001	0.001	0.000	0.000	0.000	0.000
299	A	328	SER	0	-0.016	-0.026	11.283	-0.695	-0.695	0.000	0.000	0.000	0.000
300	A	329	SER	0	-0.039	-0.062	12.345	-0.436	-0.436	0.000	0.000	0.000	0.000
301	A	330	ILE	0	0.002	0.012	12.137	0.365	0.365	0.000	0.000	0.000	0.000
302	A	331	TYR	0	-0.025	-0.024	5.018	-0.687	-0.568	-0.001	-0.005	-0.112	0.000
303	A	332	ASN	0	-0.098	-0.065	10.022	-0.277	-0.277	0.000	0.000	0.000	0.000
304	A	333	ASP	-1	-0.843	-0.915	12.102	-13.871	-13.871	0.000	0.000	0.000	0.000
305	A	334	LYS	1	0.803	0.887	14.431	19.593	19.593	0.000	0.000	0.000	0.000
306	A	335	ARG	1	0.860	0.949	17.334	13.396	13.396	0.000	0.000	0.000	0.000
307	A	336	ASP	-1	-0.766	-0.836	19.209	-14.125	-14.125	0.000	0.000	0.000	0.000
308	A	337	ILE	0	-0.022	-0.017	21.952	0.063	0.063	0.000	0.000	0.000	0.000
309	A	338	GLN	0	-0.051	-0.043	18.208	-0.084	-0.084	0.000	0.000	0.000	0.000
310	A	339	PRO	0	-0.029	-0.009	23.755	0.175	0.175	0.000	0.000	0.000	0.000
311	A	340	VAL	0	-0.007	-0.011	21.473	-0.384	-0.384	0.000	0.000	0.000	0.000
312	A	341	ASN	0	-0.081	-0.056	24.926	0.808	0.808	0.000	0.000	0.000	0.000
313	A	342	THR	0	0.058	0.020	23.105	-0.664	-0.664	0.000	0.000	0.000	0.000
314	A	343	ARG	1	0.902	0.931	25.541	10.039	10.039	0.000	0.000	0.000	0.000
315	A	344	ASN	0	-0.009	-0.013	27.562	-0.158	-0.158	0.000	0.000	0.000	0.000
316	A	345	ASN	0	-0.016	-0.006	28.860	-0.027	-0.027	0.000	0.000	0.000	0.000
317	A	346	GLY	0	0.009	0.004	30.986	0.115	0.115	0.000	0.000	0.000	0.000
318	A	347	ALA	0	-0.021	0.007	31.140	0.192	0.192	0.000	0.000	0.000	0.000
319	A	348	ILE	0	-0.027	-0.019	33.284	0.150	0.150	0.000	0.000	0.000	0.000
320	A	349	ALA	0	0.040	0.007	36.127	-0.024	-0.024	0.000	0.000	0.000	0.000
321	A	350	SER	0	-0.089	-0.064	38.944	0.049	0.049	0.000	0.000	0.000	0.000
322	A	351	ILE	0	-0.027	-0.001	34.911	0.065	0.065	0.000	0.000	0.000	0.000
323	A	352	SER	0	0.017	0.013	35.583	-0.096	-0.096	0.000	0.000	0.000	0.000
324	A	353	ALA	0	0.031	0.008	32.707	-0.203	-0.203	0.000	0.000	0.000	0.000
325	A	354	GLU	-1	-0.836	-0.920	30.767	-8.906	-8.906	0.000	0.000	0.000	0.000
326	A	355	SER	0	-0.055	-0.046	30.641	-0.085	-0.085	0.000	0.000	0.000	0.000
327	A	356	ALA	0	-0.005	0.010	28.740	-0.149	-0.149	0.000	0.000	0.000	0.000
328	A	357	VAL	0	-0.039	-0.018	29.355	0.367	0.367	0.000	0.000	0.000	0.000
329	A	358	GLU	-1	-0.836	-0.918	28.330	-10.966	-10.966	0.000	0.000	0.000	0.000
330	A	359	VAL	0	0.015	-0.011	28.457	0.400	0.400	0.000	0.000	0.000	0.000
331	A	360	ASN	0	0.009	0.004	27.402	-0.688	-0.688	0.000	0.000	0.000	0.000
332	A	361	CYS	0	-0.057	-0.006	23.810	0.342	0.342	0.000	0.000	0.000	0.000
333	A	362	VAL	0	0.036	0.019	22.004	-0.289	-0.289	0.000	0.000	0.000	0.000
334	A	363	ILE	0	-0.039	-0.016	17.145	-0.074	-0.074	0.000	0.000	0.000	0.000
335	A	364	THR	0	-0.012	-0.019	17.807	-0.350	-0.350	0.000	0.000	0.000	0.000
336	A	365	LYS	1	0.895	0.925	8.474	20.851	20.851	0.000	0.000	0.000	0.000
337	A	366	ASP	-1	-0.877	-0.915	14.044	-13.717	-13.717	0.000	0.000	0.000	0.000
338	A	367	GLY	0	0.042	0.026	16.604	0.591	0.591	0.000	0.000	0.000	0.000
339	A	368	PRO	0	-0.010	-0.002	18.007	0.227	0.227	0.000	0.000	0.000	0.000
340	A	369	LYS	1	0.806	0.883	20.217	12.853	12.853	0.000	0.000	0.000	0.000
341	A	370	PRO	0	-0.009	-0.004	24.081	0.009	0.009	0.000	0.000	0.000	0.000
342	A	371	ILE	0	-0.010	-0.011	27.383	0.207	0.207	0.000	0.000	0.000	0.000
343	A	372	ALA	0	-0.020	-0.018	29.989	0.105	0.105	0.000	0.000	0.000	0.000
344	A	373	VAL	0	0.004	0.007	33.367	0.106	0.106	0.000	0.000	0.000	0.000
345	A	374	GLY	0	0.018	0.025	35.614	0.227	0.227	0.000	0.000	0.000	0.000
346	A	375	ASP	-1	-0.789	-0.902	38.482	-7.382	-7.382	0.000	0.000	0.000	0.000
347	A	376	LEU	0	0.015	0.033	37.304	0.019	0.019	0.000	0.000	0.000	0.000
348	A	377	PRO	0	0.067	0.034	40.758	0.221	0.221	0.000	0.000	0.000	0.000
349	A	378	VAL	0	0.035	0.007	44.051	-0.041	-0.041	0.000	0.000	0.000	0.000
350	A	379	ALA	0	-0.016	-0.010	46.865	0.004	0.004	0.000	0.000	0.000	0.000
351	A	380	VAL	0	0.015	0.010	41.678	0.008	0.008	0.000	0.000	0.000	0.000
352	A	381	ARG	1	0.812	0.911	42.216	6.892	6.892	0.000	0.000	0.000	0.000
353	A	382	GLY	0	0.033	0.014	42.935	-0.069	-0.069	0.000	0.000	0.000	0.000
354	A	383	LEU	0	-0.006	0.000	41.984	-0.019	-0.019	0.000	0.000	0.000	0.000
355	A	384	VAL	0	0.039	0.005	38.300	-0.087	-0.087	0.000	0.000	0.000	0.000
356	A	385	GLN	0	-0.001	0.002	39.501	-0.263	-0.263	0.000	0.000	0.000	0.000
357	A	386	GLN	0	0.010	0.006	41.555	-0.068	-0.068	0.000	0.000	0.000	0.000
358	A	387	ILE	0	0.000	0.008	37.077	-0.032	-0.032	0.000	0.000	0.000	0.000
359	A	388	LYS	1	0.778	0.881	32.815	8.975	8.975	0.000	0.000	0.000	0.000
360	A	389	SER	0	-0.031	-0.027	37.996	-0.061	-0.061	0.000	0.000	0.000	0.000
361	A	390	PHE	0	-0.010	-0.002	38.478	-0.044	-0.044	0.000	0.000	0.000	0.000
362	A	391	GLU	-1	-0.824	-0.922	33.539	-9.370	-9.370	0.000	0.000	0.000	0.000
363	A	392	ARG	1	0.935	0.973	35.787	7.755	7.755	0.000	0.000	0.000	0.000
364	A	393	VAL	0	0.032	0.023	37.071	-0.051	-0.051	0.000	0.000	0.000	0.000
365	A	394	ALA	0	0.000	-0.003	37.333	0.027	0.027	0.000	0.000	0.000	0.000
366	A	395	ALA	0	-0.008	-0.007	33.503	-0.088	-0.088	0.000	0.000	0.000	0.000
367	A	396	GLU	-1	-0.833	-0.888	35.229	-7.891	-7.891	0.000	0.000	0.000	0.000
368	A	397	ALA	0	0.005	0.012	37.485	0.041	0.041	0.000	0.000	0.000	0.000
369	A	398	ALA	0	-0.053	-0.015	34.968	0.014	0.014	0.000	0.000	0.000	0.000
370	A	399	VAL	0	-0.002	0.009	32.676	-0.215	-0.215	0.000	0.000	0.000	0.000
371	A	400	THR	0	-0.049	-0.044	35.211	0.074	0.074	0.000	0.000	0.000	0.000
372	A	401	GLY	0	-0.009	0.000	38.735	0.067	0.067	0.000	0.000	0.000	0.000
373	A	402	ASP	-1	-0.802	-0.871	40.684	-6.665	-6.665	0.000	0.000	0.000	0.000
374	A	403	TYR	0	-0.022	-0.043	43.707	-0.013	-0.013	0.000	0.000	0.000	0.000
375	A	404	GLN	0	-0.057	-0.030	46.045	0.161	0.161	0.000	0.000	0.000	0.000
376	A	405	THR	0	0.009	-0.023	41.585	0.040	0.040	0.000	0.000	0.000	0.000
377	A	406	ALA	0	0.007	-0.004	42.731	-0.087	-0.087	0.000	0.000	0.000	0.000
378	A	407	LEU	0	-0.010	0.005	43.663	-0.034	-0.034	0.000	0.000	0.000	0.000
379	A	408	VAL	0	-0.004	0.010	45.554	0.063	0.063	0.000	0.000	0.000	0.000
380	A	409	ALA	0	0.001	-0.002	41.427	0.012	0.012	0.000	0.000	0.000	0.000
381	A	410	MET	0	-0.045	-0.010	43.465	-0.098	-0.098	0.000	0.000	0.000	0.000
382	A	411	THR	0	-0.025	-0.037	45.409	0.082	0.082	0.000	0.000	0.000	0.000
383	A	412	ILE	0	-0.030	-0.003	42.958	0.088	0.088	0.000	0.000	0.000	0.000
384	A	413	ASN	0	0.012	0.014	41.863	0.039	0.039	0.000	0.000	0.000	0.000
385	A	414	PRO	0	-0.034	-0.033	43.656	0.115	0.115	0.000	0.000	0.000	0.000
386	A	415	LEU	0	-0.041	-0.010	42.851	0.088	0.088	0.000	0.000	0.000	0.000
387	A	416	VAL	0	-0.007	0.000	46.305	0.025	0.025	0.000	0.000	0.000	0.000
388	A	417	PRO	0	-0.014	-0.003	49.059	0.066	0.066	0.000	0.000	0.000	0.000
389	A	418	SER	0	0.018	0.008	52.480	0.090	0.090	0.000	0.000	0.000	0.000
390	A	419	ASP	-1	-0.771	-0.890	52.318	-5.886	-5.886	0.000	0.000	0.000	0.000
391	A	420	THR	0	-0.060	-0.023	52.949	-0.042	-0.042	0.000	0.000	0.000	0.000
392	A	421	ILE	0	0.014	0.005	50.837	-0.049	-0.049	0.000	0.000	0.000	0.000
393	A	422	ALA	0	0.001	-0.003	48.953	-0.123	-0.123	0.000	0.000	0.000	0.000
394	A	423	LYS	1	0.844	0.886	48.888	5.983	5.983	0.000	0.000	0.000	0.000
395	A	424	GLN	0	-0.014	-0.008	50.518	-0.077	-0.077	0.000	0.000	0.000	0.000
396	A	425	ILE	0	0.039	0.015	45.783	-0.087	-0.087	0.000	0.000	0.000	0.000
397	A	426	LEU	0	-0.013	-0.002	44.610	-0.171	-0.171	0.000	0.000	0.000	0.000
398	A	427	ASP	-1	-0.765	-0.845	46.281	-6.446	-6.446	0.000	0.000	0.000	0.000
399	A	428	GLU	-1	-0.785	-0.862	47.637	-6.639	-6.639	0.000	0.000	0.000	0.000
400	A	429	MET	0	-0.031	-0.020	41.162	-0.094	-0.094	0.000	0.000	0.000	0.000
401	A	430	LEU	0	-0.018	-0.008	42.771	-0.212	-0.212	0.000	0.000	0.000	0.000
402	A	431	GLU	-1	-0.831	-0.893	43.609	-7.014	-7.014	0.000	0.000	0.000	0.000
403	A	432	ALA	0	-0.033	-0.017	43.383	-0.096	-0.096	0.000	0.000	0.000	0.000
404	A	433	HIS	0	-0.034	-0.027	38.719	-0.249	-0.249	0.000	0.000	0.000	0.000
405	A	434	LYS	1	0.807	0.892	39.179	6.826	6.826	0.000	0.000	0.000	0.000
406	A	435	GLU	-1	-0.905	-0.940	37.913	-8.455	-8.455	0.000	0.000	0.000	0.000
407	A	436	TYR	0	-0.074	-0.053	32.777	-0.122	-0.122	0.000	0.000	0.000	0.000
408	A	437	LEU	0	0.000	0.010	35.280	-0.177	-0.177	0.000	0.000	0.000	0.000
409	A	438	PRO	0	0.038	0.030	33.722	0.254	0.254	0.000	0.000	0.000	0.000
410	A	439	GLN	0	-0.027	-0.031	35.639	0.215	0.215	0.000	0.000	0.000	0.000
411	A	440	PHE	0	-0.006	-0.011	38.037	0.206	0.206	0.000	0.000	0.000	0.000
412	A	441	PHE	0	-0.024	-0.017	40.487	0.237	0.237	0.000	0.000	0.000	0.000
413	A	442	LYS	1	0.873	0.951	38.868	7.685	7.685	0.000	0.000	0.000	0.000
414	A	443	GLN	0	0.007	-0.001	40.869	0.005	0.005	0.000	0.000	0.000	0.000
415	A	444	ALA	0	-0.005	-0.009	39.936	-0.203	-0.203	0.000	0.000	0.000	0.000
416	A	445	LYS	1	0.894	0.950	35.704	8.687	8.687	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ARG)