FMO DATABASE

FMODB ID: V5NY1

Calculation Name: 2PQ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PQ6

Chain ID: A

ChEMBL ID:

UniProt ID: A6XNC5

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8548056.87452
FMO2-HF: Nuclear repulsion	8369176.524632
FMO2-HF: Total energy	-178880.349888
FMO2-MP2: Total energy	-179392.672599

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:8:LYS)

Summations of interaction energy for fragment #1(A:8: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.
-232.001	-225.66	22.867	-12.776	-16.432	-0.173

Interaction energy analysis for fragmet #1(A:8:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.797 / q_NPA : 0.885

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	10	HIS	0	-0.018	0.010	2.617	-16.862	-13.915	0.743	-1.564	-2.126	-0.013
4	A	11	VAL	0	0.029	0.014	5.004	5.350	5.442	-0.001	-0.007	-0.084	0.000
5	A	12	VAL	0	0.010	0.011	8.299	-0.893	-0.893	0.000	0.000	0.000	0.000
6	A	13	MET	0	-0.033	-0.014	10.715	0.453	0.453	0.000	0.000	0.000	0.000
7	A	14	ILE	0	0.025	0.017	13.292	0.270	0.270	0.000	0.000	0.000	0.000
8	A	15	PRO	0	-0.006	-0.002	16.899	0.507	0.507	0.000	0.000	0.000	0.000
9	A	16	TYR	0	0.034	-0.041	19.741	0.333	0.333	0.000	0.000	0.000	0.000
10	A	17	PRO	0	0.000	-0.010	23.220	-0.214	-0.214	0.000	0.000	0.000	0.000
11	A	18	VAL	0	0.012	0.016	24.468	0.480	0.480	0.000	0.000	0.000	0.000
12	A	19	GLN	0	0.035	0.000	22.798	-0.100	-0.100	0.000	0.000	0.000	0.000
13	A	20	GLY	0	-0.024	-0.013	24.144	-0.434	-0.434	0.000	0.000	0.000	0.000
14	A	21	HIS	0	-0.049	-0.034	22.861	0.378	0.378	0.000	0.000	0.000	0.000
15	A	22	ILE	0	0.006	-0.001	19.252	-0.710	-0.710	0.000	0.000	0.000	0.000
16	A	23	ASN	0	0.012	0.006	19.152	-1.200	-1.200	0.000	0.000	0.000	0.000
17	A	24	PRO	0	-0.015	0.000	19.144	-0.822	-0.822	0.000	0.000	0.000	0.000
18	A	25	LEU	0	0.073	0.042	15.538	-0.770	-0.770	0.000	0.000	0.000	0.000
19	A	26	PHE	0	0.025	0.015	13.309	-1.514	-1.514	0.000	0.000	0.000	0.000
20	A	27	LYS	1	0.881	0.947	14.132	13.269	13.269	0.000	0.000	0.000	0.000
21	A	28	LEU	0	0.017	0.015	13.590	-0.973	-0.973	0.000	0.000	0.000	0.000
22	A	29	ALA	0	0.038	0.008	11.187	-1.936	-1.936	0.000	0.000	0.000	0.000
23	A	30	LYS	1	0.850	0.925	9.658	17.096	17.096	0.000	0.000	0.000	0.000
24	A	31	LEU	0	0.006	-0.005	9.985	-1.871	-1.871	0.000	0.000	0.000	0.000
25	A	32	LEU	0	-0.005	-0.018	8.343	-1.398	-1.398	0.000	0.000	0.000	0.000
26	A	33	HIS	0	-0.050	-0.032	4.467	1.112	1.199	-0.001	-0.005	-0.081	0.000
27	A	34	LEU	0	-0.025	-0.013	5.361	-6.438	-6.438	0.000	0.000	0.000	0.000
28	A	35	ARG	1	0.808	0.898	7.122	25.774	25.774	0.000	0.000	0.000	0.000
29	A	36	GLY	0	0.021	0.019	3.063	2.703	3.216	0.037	-0.230	-0.320	-0.001
30	A	37	PHE	0	-0.036	-0.018	2.004	-30.997	-27.808	4.596	-4.283	-3.501	-0.063
31	A	38	HIS	0	0.021	0.000	1.921	-9.233	-7.945	4.382	-1.743	-3.927	-0.017
32	A	39	ILE	0	-0.037	-0.039	2.801	10.261	8.881	0.315	1.366	-0.301	0.000
33	A	40	THR	0	0.023	0.007	6.596	1.320	1.320	0.000	0.000	0.000	0.000
34	A	41	PHE	0	-0.062	-0.030	9.676	1.461	1.461	0.000	0.000	0.000	0.000
35	A	42	VAL	0	0.017	-0.002	12.737	0.751	0.751	0.000	0.000	0.000	0.000
36	A	43	ASN	0	0.013	0.010	15.938	1.114	1.114	0.000	0.000	0.000	0.000
37	A	44	THR	0	0.097	0.047	19.189	-0.056	-0.056	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.811	-0.905	22.484	-12.341	-12.341	0.000	0.000	0.000	0.000
39	A	46	TYR	0	-0.020	-0.015	23.976	0.031	0.031	0.000	0.000	0.000	0.000
40	A	47	ASN	0	-0.035	-0.053	22.631	0.318	0.318	0.000	0.000	0.000	0.000
41	A	48	HIS	0	0.009	0.011	17.171	-0.342	-0.342	0.000	0.000	0.000	0.000
42	A	49	LYS	1	0.832	0.894	21.516	12.075	12.075	0.000	0.000	0.000	0.000
43	A	50	ARG	1	0.915	0.975	24.534	11.388	11.388	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.043	-0.010	18.982	0.107	0.107	0.000	0.000	0.000	0.000
45	A	52	LEU	0	-0.034	0.014	19.417	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	65	ASP	-1	-0.837	-0.907	1.757	-111.872	-113.606	12.553	-6.033	-4.788	-0.078
47	A	66	PHE	0	0.013	0.014	4.496	-3.152	-3.057	-0.001	-0.016	-0.078	0.000
48	A	67	ASN	0	-0.046	-0.027	7.728	2.640	2.640	0.000	0.000	0.000	0.000
49	A	68	PHE	0	0.026	0.020	10.216	0.017	0.017	0.000	0.000	0.000	0.000
50	A	69	GLU	-1	-0.780	-0.853	13.220	-19.944	-19.944	0.000	0.000	0.000	0.000
51	A	70	SER	0	-0.052	-0.036	15.621	0.723	0.723	0.000	0.000	0.000	0.000
52	A	71	ILE	0	0.021	0.017	19.153	0.002	0.002	0.000	0.000	0.000	0.000
53	A	72	PRO	0	0.024	0.008	21.688	0.159	0.159	0.000	0.000	0.000	0.000
54	A	73	ASP	-1	-0.813	-0.929	25.176	-11.504	-11.504	0.000	0.000	0.000	0.000
55	A	74	GLY	0	-0.025	0.008	27.089	0.257	0.257	0.000	0.000	0.000	0.000
56	A	75	LEU	0	-0.025	0.000	30.296	0.397	0.397	0.000	0.000	0.000	0.000
57	A	76	THR	0	-0.015	-0.004	32.614	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	86	GLN	0	-0.013	-0.019	28.995	-0.261	-0.261	0.000	0.000	0.000	0.000
59	A	87	ASP	-1	-0.826	-0.895	33.002	-8.734	-8.734	0.000	0.000	0.000	0.000
60	A	88	VAL	0	0.066	0.020	31.501	-0.137	-0.137	0.000	0.000	0.000	0.000
61	A	89	PRO	0	0.069	0.038	32.861	-0.244	-0.244	0.000	0.000	0.000	0.000
62	A	90	THR	0	-0.034	-0.042	34.287	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	91	LEU	0	-0.005	-0.004	27.491	-0.153	-0.153	0.000	0.000	0.000	0.000
64	A	92	CYS	0	-0.043	0.016	30.098	-0.353	-0.353	0.000	0.000	0.000	0.000
65	A	93	GLN	0	0.010	0.005	31.038	0.003	0.003	0.000	0.000	0.000	0.000
66	A	94	SER	0	0.001	-0.020	29.964	0.083	0.083	0.000	0.000	0.000	0.000
67	A	95	VAL	0	0.006	-0.002	25.829	-0.192	-0.192	0.000	0.000	0.000	0.000
68	A	96	ARG	1	0.811	0.895	27.446	9.179	9.179	0.000	0.000	0.000	0.000
69	A	97	LYS	1	0.817	0.907	30.037	9.553	9.553	0.000	0.000	0.000	0.000
70	A	98	ASN	0	-0.054	-0.031	28.806	0.069	0.069	0.000	0.000	0.000	0.000
71	A	99	PHE	0	0.018	0.014	22.761	-0.248	-0.248	0.000	0.000	0.000	0.000
72	A	100	LEU	0	0.035	0.019	22.945	-0.521	-0.521	0.000	0.000	0.000	0.000
73	A	101	LYS	1	0.952	0.987	22.938	10.773	10.773	0.000	0.000	0.000	0.000
74	A	102	PRO	0	0.030	0.019	22.593	-0.378	-0.378	0.000	0.000	0.000	0.000
75	A	103	TYR	0	0.015	0.009	16.058	-0.755	-0.755	0.000	0.000	0.000	0.000
76	A	104	CYS	0	0.055	0.025	18.407	-1.080	-1.080	0.000	0.000	0.000	0.000
77	A	105	GLU	-1	-0.900	-0.948	18.637	-12.951	-12.951	0.000	0.000	0.000	0.000
78	A	106	LEU	0	-0.034	-0.011	14.260	-0.511	-0.511	0.000	0.000	0.000	0.000
79	A	107	LEU	0	0.045	0.020	13.690	-1.363	-1.363	0.000	0.000	0.000	0.000
80	A	108	THR	0	-0.033	-0.026	13.944	-0.740	-0.740	0.000	0.000	0.000	0.000
81	A	109	ARG	1	0.795	0.855	14.280	19.091	19.091	0.000	0.000	0.000	0.000
82	A	110	LEU	0	-0.041	-0.026	10.598	-0.615	-0.615	0.000	0.000	0.000	0.000
83	A	111	ASN	0	0.010	0.002	10.360	-3.354	-3.354	0.000	0.000	0.000	0.000
84	A	112	HIS	0	-0.028	0.003	11.365	-0.103	-0.103	0.000	0.000	0.000	0.000
85	A	113	SER	0	-0.022	0.007	11.161	1.291	1.291	0.000	0.000	0.000	0.000
86	A	114	THR	0	0.014	-0.006	10.961	-0.451	-0.451	0.000	0.000	0.000	0.000
87	A	115	ASN	0	-0.103	-0.056	10.374	-0.379	-0.379	0.000	0.000	0.000	0.000
88	A	116	VAL	0	-0.007	0.012	6.604	-2.249	-2.249	0.000	0.000	0.000	0.000
89	A	117	PRO	0	0.001	0.014	2.759	1.374	2.392	0.246	-0.237	-1.027	-0.001
90	A	118	PRO	0	0.043	0.027	4.594	0.277	0.393	-0.001	-0.009	-0.106	0.000
91	A	119	VAL	0	-0.002	-0.003	5.774	-4.027	-4.027	0.000	0.000	0.000	0.000
92	A	120	THR	0	-0.035	-0.029	4.740	0.055	0.165	-0.001	-0.015	-0.093	0.000
93	A	121	CYS	0	-0.059	-0.008	7.923	1.131	1.131	0.000	0.000	0.000	0.000
94	A	122	LEU	0	0.031	0.024	10.552	-1.597	-1.597	0.000	0.000	0.000	0.000
95	A	123	VAL	0	0.012	0.014	12.406	0.634	0.634	0.000	0.000	0.000	0.000
96	A	124	SER	0	0.009	-0.011	14.475	-0.420	-0.420	0.000	0.000	0.000	0.000
97	A	125	ASP	-1	-0.755	-0.845	17.663	-13.376	-13.376	0.000	0.000	0.000	0.000
98	A	126	CYS	0	-0.003	-0.004	20.570	0.311	0.311	0.000	0.000	0.000	0.000
99	A	127	CYS	0	-0.050	-0.021	23.558	0.607	0.607	0.000	0.000	0.000	0.000
100	A	128	MET	0	-0.064	0.001	21.332	0.762	0.762	0.000	0.000	0.000	0.000
101	A	129	SER	0	0.087	0.048	22.507	-0.420	-0.420	0.000	0.000	0.000	0.000
102	A	130	PHE	0	0.012	0.008	21.014	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	131	THR	0	-0.009	-0.025	18.892	-0.091	-0.091	0.000	0.000	0.000	0.000
104	A	132	ILE	0	-0.009	0.002	20.014	-0.546	-0.546	0.000	0.000	0.000	0.000
105	A	133	GLN	0	-0.029	-0.015	21.853	0.169	0.169	0.000	0.000	0.000	0.000
106	A	134	ALA	0	0.001	-0.005	19.343	-0.089	-0.089	0.000	0.000	0.000	0.000
107	A	135	ALA	0	-0.030	-0.024	17.210	-0.382	-0.382	0.000	0.000	0.000	0.000
108	A	136	GLU	-1	-0.945	-0.960	17.773	-11.968	-11.968	0.000	0.000	0.000	0.000
109	A	137	GLU	-1	-0.888	-0.943	19.871	-12.644	-12.644	0.000	0.000	0.000	0.000
110	A	138	PHE	0	-0.098	-0.066	14.761	-0.149	-0.149	0.000	0.000	0.000	0.000
111	A	139	GLU	-1	-0.958	-0.960	14.713	-14.775	-14.775	0.000	0.000	0.000	0.000
112	A	140	LEU	0	-0.064	-0.034	10.725	-1.308	-1.308	0.000	0.000	0.000	0.000
113	A	141	PRO	0	-0.002	0.008	12.192	0.906	0.906	0.000	0.000	0.000	0.000
114	A	142	ASN	0	0.023	0.001	14.117	-1.885	-1.885	0.000	0.000	0.000	0.000
115	A	143	VAL	0	-0.028	-0.006	15.362	0.983	0.983	0.000	0.000	0.000	0.000
116	A	144	LEU	0	0.049	0.019	17.114	-0.485	-0.485	0.000	0.000	0.000	0.000
117	A	145	TYR	0	-0.001	-0.005	18.286	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	146	PHE	0	0.017	0.008	20.291	0.273	0.273	0.000	0.000	0.000	0.000
119	A	147	SER	0	-0.031	-0.029	23.483	-0.098	-0.098	0.000	0.000	0.000	0.000
120	A	148	SER	0	-0.024	-0.030	24.477	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	149	SER	0	0.006	0.013	27.375	-0.258	-0.258	0.000	0.000	0.000	0.000
122	A	150	ALA	0	0.033	0.000	29.344	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	151	CYS	0	-0.008	-0.003	30.212	0.276	0.276	0.000	0.000	0.000	0.000
124	A	152	SER	0	0.006	-0.015	31.219	0.304	0.304	0.000	0.000	0.000	0.000
125	A	153	LEU	0	0.017	0.022	27.256	0.137	0.137	0.000	0.000	0.000	0.000
126	A	154	LEU	0	0.018	0.006	31.043	0.134	0.134	0.000	0.000	0.000	0.000
127	A	155	ASN	0	-0.019	-0.011	34.138	0.354	0.354	0.000	0.000	0.000	0.000
128	A	156	VAL	0	0.026	0.009	31.014	0.181	0.181	0.000	0.000	0.000	0.000
129	A	157	MET	0	-0.046	-0.007	31.071	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	158	HIS	0	-0.040	-0.024	34.077	0.349	0.349	0.000	0.000	0.000	0.000
131	A	159	PHE	0	-0.002	0.005	35.517	0.266	0.266	0.000	0.000	0.000	0.000
132	A	160	ARG	1	0.864	0.910	36.966	8.443	8.443	0.000	0.000	0.000	0.000
133	A	161	SER	0	-0.006	-0.010	39.541	0.249	0.249	0.000	0.000	0.000	0.000
134	A	162	PHE	0	-0.016	-0.023	40.117	0.245	0.245	0.000	0.000	0.000	0.000
135	A	163	VAL	0	0.033	0.025	42.216	0.193	0.193	0.000	0.000	0.000	0.000
136	A	164	GLU	-1	-0.872	-0.926	41.980	-7.479	-7.479	0.000	0.000	0.000	0.000
137	A	165	ARG	1	0.865	0.940	44.969	7.158	7.158	0.000	0.000	0.000	0.000
138	A	166	GLY	0	-0.022	-0.005	47.861	0.154	0.154	0.000	0.000	0.000	0.000
139	A	167	ILE	0	-0.092	-0.032	46.880	0.100	0.100	0.000	0.000	0.000	0.000
140	A	168	ILE	0	-0.031	0.013	41.971	0.039	0.039	0.000	0.000	0.000	0.000
141	A	169	PRO	0	0.043	0.000	45.677	-0.050	-0.050	0.000	0.000	0.000	0.000
142	A	170	PHE	0	0.002	-0.006	46.106	0.142	0.142	0.000	0.000	0.000	0.000
143	A	171	LYS	1	0.898	0.936	49.995	5.629	5.629	0.000	0.000	0.000	0.000
144	A	172	ASP	-1	-0.806	-0.891	53.070	-5.737	-5.737	0.000	0.000	0.000	0.000
145	A	173	GLU	-1	-0.871	-0.959	51.134	-6.284	-6.284	0.000	0.000	0.000	0.000
146	A	174	SER	0	-0.063	-0.033	52.875	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	175	TYR	0	0.013	-0.005	47.094	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	176	LEU	0	-0.029	-0.020	48.117	-0.073	-0.073	0.000	0.000	0.000	0.000
149	A	177	THR	0	-0.044	-0.030	51.687	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	178	ASN	0	-0.005	0.006	54.783	0.011	0.011	0.000	0.000	0.000	0.000
151	A	179	GLY	0	0.086	0.053	54.328	0.068	0.068	0.000	0.000	0.000	0.000
152	A	180	CYS	0	-0.045	-0.001	51.411	-0.106	-0.106	0.000	0.000	0.000	0.000
153	A	181	LEU	0	0.029	0.012	46.768	-0.125	-0.125	0.000	0.000	0.000	0.000
154	A	182	GLU	-1	-0.938	-0.974	48.558	-6.201	-6.201	0.000	0.000	0.000	0.000
155	A	183	THR	0	-0.069	-0.040	50.076	0.051	0.051	0.000	0.000	0.000	0.000
156	A	184	LYS	1	0.893	0.956	47.415	6.603	6.603	0.000	0.000	0.000	0.000
157	A	185	VAL	0	-0.003	-0.013	43.129	0.054	0.054	0.000	0.000	0.000	0.000
158	A	186	ASP	-1	-0.951	-0.982	45.263	-6.686	-6.686	0.000	0.000	0.000	0.000
159	A	187	TRP	0	-0.016	-0.008	43.251	0.119	0.119	0.000	0.000	0.000	0.000
160	A	188	ILE	0	-0.008	0.002	39.232	-0.089	-0.089	0.000	0.000	0.000	0.000
161	A	189	PRO	0	0.030	0.008	39.956	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	190	GLY	0	0.039	0.013	38.312	-0.217	-0.217	0.000	0.000	0.000	0.000
163	A	191	LEU	0	-0.044	-0.009	37.934	-0.098	-0.098	0.000	0.000	0.000	0.000
164	A	192	LYS	1	0.799	0.879	39.776	8.259	8.259	0.000	0.000	0.000	0.000
165	A	193	ASN	0	-0.049	-0.043	43.547	0.302	0.302	0.000	0.000	0.000	0.000
166	A	194	PHE	0	0.060	0.015	38.549	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	195	ARG	1	0.862	0.913	44.292	7.104	7.104	0.000	0.000	0.000	0.000
168	A	196	LEU	0	0.040	0.013	44.424	-0.206	-0.206	0.000	0.000	0.000	0.000
169	A	197	LYS	1	0.844	0.931	43.960	7.036	7.036	0.000	0.000	0.000	0.000
170	A	198	ASP	-1	-0.772	-0.869	41.818	-7.418	-7.418	0.000	0.000	0.000	0.000
171	A	199	ILE	0	-0.020	0.010	39.211	-0.255	-0.255	0.000	0.000	0.000	0.000
172	A	200	VAL	0	0.010	0.003	34.297	0.031	0.031	0.000	0.000	0.000	0.000
173	A	201	ASP	-1	-0.821	-0.911	37.462	-8.092	-8.092	0.000	0.000	0.000	0.000
174	A	202	PHE	0	0.026	0.001	33.246	0.083	0.083	0.000	0.000	0.000	0.000
175	A	203	ILE	0	-0.008	0.000	38.871	0.114	0.114	0.000	0.000	0.000	0.000
176	A	204	ARG	1	0.813	0.922	41.582	7.780	7.780	0.000	0.000	0.000	0.000
177	A	205	THR	0	-0.002	-0.014	42.583	0.067	0.067	0.000	0.000	0.000	0.000
178	A	206	THR	0	-0.003	0.001	45.173	0.021	0.021	0.000	0.000	0.000	0.000
179	A	207	ASN	0	0.001	0.002	44.003	0.203	0.203	0.000	0.000	0.000	0.000
180	A	208	PRO	0	0.002	0.002	44.491	-0.153	-0.153	0.000	0.000	0.000	0.000
181	A	209	ASN	0	-0.005	-0.006	42.576	-0.162	-0.162	0.000	0.000	0.000	0.000
182	A	210	ASP	-1	-0.850	-0.906	39.872	-8.084	-8.084	0.000	0.000	0.000	0.000
183	A	211	ILE	0	0.010	-0.003	35.577	-0.161	-0.161	0.000	0.000	0.000	0.000
184	A	212	MET	0	-0.019	0.002	32.899	-0.289	-0.289	0.000	0.000	0.000	0.000
185	A	213	LEU	0	0.011	0.013	35.427	-0.272	-0.272	0.000	0.000	0.000	0.000
186	A	214	GLU	-1	-0.826	-0.937	36.819	-8.235	-8.235	0.000	0.000	0.000	0.000
187	A	215	PHE	0	-0.121	-0.054	27.996	-0.241	-0.241	0.000	0.000	0.000	0.000
188	A	216	PHE	0	0.022	-0.018	29.504	-0.334	-0.334	0.000	0.000	0.000	0.000
189	A	217	ILE	0	0.008	0.028	32.892	-0.163	-0.163	0.000	0.000	0.000	0.000
190	A	218	GLU	-1	-0.813	-0.878	30.722	-10.072	-10.072	0.000	0.000	0.000	0.000
191	A	219	VAL	0	-0.066	-0.041	27.416	-0.292	-0.292	0.000	0.000	0.000	0.000
192	A	220	ALA	0	0.010	-0.008	29.066	-0.283	-0.283	0.000	0.000	0.000	0.000
193	A	221	ASP	-1	-0.827	-0.907	31.097	-8.968	-8.968	0.000	0.000	0.000	0.000
194	A	222	ARG	1	0.774	0.888	27.033	10.718	10.718	0.000	0.000	0.000	0.000
195	A	223	VAL	0	-0.024	0.007	26.024	-0.503	-0.503	0.000	0.000	0.000	0.000
196	A	224	ASN	0	0.028	0.008	26.587	0.178	0.178	0.000	0.000	0.000	0.000
197	A	225	LYS	1	0.901	0.934	27.404	9.507	9.507	0.000	0.000	0.000	0.000
198	A	226	ASP	-1	-0.903	-0.941	23.874	-11.394	-11.394	0.000	0.000	0.000	0.000
199	A	227	THR	0	-0.021	-0.005	22.818	-0.658	-0.658	0.000	0.000	0.000	0.000
200	A	228	THR	0	-0.015	-0.007	18.756	0.142	0.142	0.000	0.000	0.000	0.000
201	A	229	ILE	0	-0.014	-0.011	20.640	-0.493	-0.493	0.000	0.000	0.000	0.000
202	A	230	LEU	0	-0.006	0.004	16.463	0.230	0.230	0.000	0.000	0.000	0.000
203	A	231	LEU	0	0.035	0.015	21.060	0.292	0.292	0.000	0.000	0.000	0.000
204	A	232	ASN	0	0.038	0.026	22.411	-0.494	-0.494	0.000	0.000	0.000	0.000
205	A	233	THR	0	-0.004	-0.039	23.590	0.504	0.504	0.000	0.000	0.000	0.000
206	A	234	PHE	0	0.012	0.001	25.151	-0.520	-0.520	0.000	0.000	0.000	0.000
207	A	235	ASN	0	0.056	0.016	27.444	0.155	0.155	0.000	0.000	0.000	0.000
208	A	236	GLU	-1	-0.856	-0.941	29.912	-10.186	-10.186	0.000	0.000	0.000	0.000
209	A	237	LEU	0	-0.060	0.001	30.167	0.313	0.313	0.000	0.000	0.000	0.000
210	A	238	GLU	-1	-0.705	-0.838	30.347	-10.247	-10.247	0.000	0.000	0.000	0.000
211	A	239	SER	0	0.042	0.031	33.199	-0.097	-0.097	0.000	0.000	0.000	0.000
212	A	240	ASP	-1	-0.835	-0.905	34.358	-8.304	-8.304	0.000	0.000	0.000	0.000
213	A	241	VAL	0	-0.003	0.011	32.821	0.023	0.023	0.000	0.000	0.000	0.000
214	A	242	ILE	0	0.004	0.005	29.053	-0.141	-0.141	0.000	0.000	0.000	0.000
215	A	243	ASN	0	-0.038	-0.021	31.918	-0.204	-0.204	0.000	0.000	0.000	0.000
216	A	244	ALA	0	0.011	0.022	34.071	0.019	0.019	0.000	0.000	0.000	0.000
217	A	245	LEU	0	0.019	0.012	30.076	0.038	0.038	0.000	0.000	0.000	0.000
218	A	246	SER	0	-0.052	-0.017	30.228	-0.066	-0.066	0.000	0.000	0.000	0.000
219	A	247	SER	0	-0.050	-0.032	31.227	0.020	0.020	0.000	0.000	0.000	0.000
220	A	248	THR	0	-0.053	-0.034	32.345	0.222	0.222	0.000	0.000	0.000	0.000
221	A	249	ILE	0	-0.008	-0.021	26.586	-0.084	-0.084	0.000	0.000	0.000	0.000
222	A	250	PRO	0	0.006	0.005	27.507	-0.124	-0.124	0.000	0.000	0.000	0.000
223	A	251	SER	0	-0.043	-0.007	22.780	-0.094	-0.094	0.000	0.000	0.000	0.000
224	A	252	ILE	0	0.045	0.033	23.467	-0.618	-0.618	0.000	0.000	0.000	0.000
225	A	253	TYR	0	0.003	-0.027	21.310	0.081	0.081	0.000	0.000	0.000	0.000
226	A	254	PRO	0	-0.009	0.015	22.240	-0.587	-0.587	0.000	0.000	0.000	0.000
227	A	255	ILE	0	0.014	-0.003	17.596	-0.363	-0.363	0.000	0.000	0.000	0.000
228	A	256	GLY	0	-0.011	0.023	20.291	-0.641	-0.641	0.000	0.000	0.000	0.000
229	A	257	PRO	0	0.024	-0.010	22.729	0.310	0.310	0.000	0.000	0.000	0.000
230	A	258	LEU	0	0.036	-0.002	18.737	-0.242	-0.242	0.000	0.000	0.000	0.000
231	A	259	PRO	0	-0.003	0.004	20.681	-0.544	-0.544	0.000	0.000	0.000	0.000
232	A	260	SER	0	0.027	0.008	22.411	-0.155	-0.155	0.000	0.000	0.000	0.000
233	A	261	LEU	0	0.013	0.013	16.904	-0.196	-0.196	0.000	0.000	0.000	0.000
234	A	262	LEU	0	-0.009	-0.004	16.415	-0.618	-0.618	0.000	0.000	0.000	0.000
235	A	263	LYS	1	0.853	0.938	18.490	11.666	11.666	0.000	0.000	0.000	0.000
236	A	264	GLN	0	-0.047	-0.023	21.022	0.683	0.683	0.000	0.000	0.000	0.000
237	A	265	THR	0	-0.040	-0.021	14.243	-0.558	-0.558	0.000	0.000	0.000	0.000
238	A	266	PRO	0	-0.004	-0.012	15.562	0.026	0.026	0.000	0.000	0.000	0.000
239	A	267	GLN	0	-0.003	-0.012	13.336	-0.073	-0.073	0.000	0.000	0.000	0.000
240	A	268	ILE	0	0.036	0.027	13.891	-1.350	-1.350	0.000	0.000	0.000	0.000
241	A	269	HIS	0	-0.026	-0.037	14.989	-0.212	-0.212	0.000	0.000	0.000	0.000
242	A	270	GLN	0	-0.038	0.004	10.092	2.077	2.077	0.000	0.000	0.000	0.000
243	A	271	LEU	0	0.018	0.005	9.245	-0.760	-0.760	0.000	0.000	0.000	0.000
244	A	272	ASP	-1	-0.891	-0.920	13.372	-17.166	-17.166	0.000	0.000	0.000	0.000
245	A	273	SER	0	-0.047	-0.014	15.206	0.458	0.458	0.000	0.000	0.000	0.000
246	A	283	THR	0	-0.050	-0.044	31.856	-0.161	-0.161	0.000	0.000	0.000	0.000
247	A	284	GLU	-1	-0.858	-0.924	33.305	-7.990	-7.990	0.000	0.000	0.000	0.000
248	A	285	CYS	0	-0.042	-0.018	34.864	0.151	0.151	0.000	0.000	0.000	0.000
249	A	286	LEU	0	-0.001	-0.016	30.669	0.069	0.069	0.000	0.000	0.000	0.000
250	A	287	ASP	-1	-0.856	-0.920	35.411	-8.766	-8.766	0.000	0.000	0.000	0.000
251	A	288	TRP	0	-0.015	-0.011	38.107	0.161	0.161	0.000	0.000	0.000	0.000
252	A	289	LEU	0	-0.054	-0.045	36.005	0.175	0.175	0.000	0.000	0.000	0.000
253	A	290	GLU	-1	-0.906	-0.924	36.869	-8.620	-8.620	0.000	0.000	0.000	0.000
254	A	291	SER	0	-0.041	-0.008	39.853	0.146	0.146	0.000	0.000	0.000	0.000
255	A	292	LYS	1	0.827	0.925	42.407	7.455	7.455	0.000	0.000	0.000	0.000
256	A	293	GLU	-1	-0.879	-0.932	43.061	-6.994	-6.994	0.000	0.000	0.000	0.000
257	A	294	PRO	0	-0.004	-0.004	41.238	-0.117	-0.117	0.000	0.000	0.000	0.000
258	A	295	GLY	0	-0.048	-0.023	41.047	0.171	0.171	0.000	0.000	0.000	0.000
259	A	296	SER	0	-0.048	-0.041	42.390	0.145	0.145	0.000	0.000	0.000	0.000
260	A	297	VAL	0	-0.017	-0.004	40.853	0.153	0.153	0.000	0.000	0.000	0.000
261	A	298	VAL	0	-0.009	0.009	41.244	-0.177	-0.177	0.000	0.000	0.000	0.000
262	A	299	TYR	0	-0.013	-0.027	32.465	0.022	0.022	0.000	0.000	0.000	0.000
263	A	300	VAL	0	0.013	0.000	38.795	-0.023	-0.023	0.000	0.000	0.000	0.000
264	A	301	ASN	0	0.030	0.004	32.621	0.024	0.024	0.000	0.000	0.000	0.000
265	A	302	PHE	0	-0.002	0.004	35.666	-0.141	-0.141	0.000	0.000	0.000	0.000
266	A	303	GLY	0	0.003	0.011	33.342	-0.082	-0.082	0.000	0.000	0.000	0.000
267	A	304	SER	0	-0.006	-0.014	31.923	0.175	0.175	0.000	0.000	0.000	0.000
268	A	305	THR	0	-0.068	-0.046	31.183	0.127	0.127	0.000	0.000	0.000	0.000
269	A	306	THR	0	-0.005	0.011	33.758	0.143	0.143	0.000	0.000	0.000	0.000
270	A	307	VAL	0	0.028	0.031	37.492	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	308	MET	0	-0.016	0.006	40.528	0.153	0.153	0.000	0.000	0.000	0.000
272	A	309	THR	0	0.029	0.002	43.485	0.067	0.067	0.000	0.000	0.000	0.000
273	A	310	PRO	0	0.051	0.021	47.205	-0.028	-0.028	0.000	0.000	0.000	0.000
274	A	311	GLU	-1	-0.875	-0.938	49.164	-6.071	-6.071	0.000	0.000	0.000	0.000
275	A	312	GLN	0	0.074	0.026	46.224	-0.054	-0.054	0.000	0.000	0.000	0.000
276	A	313	LEU	0	-0.024	-0.011	44.514	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	314	LEU	0	0.026	0.006	47.294	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	315	GLU	-1	-0.786	-0.860	50.308	-5.956	-5.956	0.000	0.000	0.000	0.000
279	A	316	PHE	0	0.031	0.004	44.240	0.011	0.011	0.000	0.000	0.000	0.000
280	A	317	ALA	0	0.012	0.017	47.711	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	318	TRP	0	0.039	0.003	48.621	0.051	0.051	0.000	0.000	0.000	0.000
282	A	319	GLY	0	0.012	0.016	50.285	0.099	0.099	0.000	0.000	0.000	0.000
283	A	320	LEU	0	-0.048	-0.021	44.336	0.012	0.012	0.000	0.000	0.000	0.000
284	A	321	ALA	0	0.008	0.022	48.479	0.024	0.024	0.000	0.000	0.000	0.000
285	A	322	ASN	0	0.004	-0.026	51.215	0.104	0.104	0.000	0.000	0.000	0.000
286	A	323	CYS	0	-0.120	-0.026	49.206	0.068	0.068	0.000	0.000	0.000	0.000
287	A	324	LYS	1	0.819	0.893	51.947	5.879	5.879	0.000	0.000	0.000	0.000
288	A	325	LYS	1	0.939	0.957	47.168	6.355	6.355	0.000	0.000	0.000	0.000
289	A	326	SER	0	0.051	0.028	44.815	-0.025	-0.025	0.000	0.000	0.000	0.000
290	A	327	PHE	0	-0.015	-0.023	43.067	-0.091	-0.091	0.000	0.000	0.000	0.000
291	A	328	LEU	0	0.047	0.046	36.362	0.025	0.025	0.000	0.000	0.000	0.000
292	A	329	TRP	0	-0.018	-0.022	39.691	-0.042	-0.042	0.000	0.000	0.000	0.000
293	A	330	ILE	0	-0.025	-0.022	34.153	0.008	0.008	0.000	0.000	0.000	0.000
294	A	331	ILE	0	-0.009	-0.018	37.595	-0.043	-0.043	0.000	0.000	0.000	0.000
295	A	332	ARG	1	0.925	0.972	33.307	9.347	9.347	0.000	0.000	0.000	0.000
296	A	333	PRO	0	-0.003	-0.003	39.795	0.014	0.014	0.000	0.000	0.000	0.000
297	A	334	ASP	-1	-0.901	-0.958	40.506	-7.916	-7.916	0.000	0.000	0.000	0.000
298	A	335	LEU	0	-0.016	-0.004	37.042	0.006	0.006	0.000	0.000	0.000	0.000
299	A	336	VAL	0	-0.023	0.009	41.647	0.062	0.062	0.000	0.000	0.000	0.000
300	A	337	ILE	0	0.044	0.019	44.422	0.106	0.106	0.000	0.000	0.000	0.000
301	A	338	GLY	0	0.007	0.000	47.489	0.104	0.104	0.000	0.000	0.000	0.000
302	A	339	GLY	0	0.022	-0.011	46.637	0.100	0.100	0.000	0.000	0.000	0.000
303	A	340	SER	0	-0.006	-0.013	46.512	0.077	0.077	0.000	0.000	0.000	0.000
304	A	341	VAL	0	0.000	0.002	47.864	0.061	0.061	0.000	0.000	0.000	0.000
305	A	342	ILE	0	-0.039	-0.014	49.162	0.124	0.124	0.000	0.000	0.000	0.000
306	A	343	PHE	0	-0.070	-0.021	45.023	0.013	0.013	0.000	0.000	0.000	0.000
307	A	344	SER	0	0.026	-0.009	50.038	-0.025	-0.025	0.000	0.000	0.000	0.000
308	A	345	SER	0	0.048	0.019	52.890	-0.133	-0.133	0.000	0.000	0.000	0.000
309	A	346	GLU	-1	-0.866	-0.919	55.035	-5.678	-5.678	0.000	0.000	0.000	0.000
310	A	347	PHE	0	0.003	-0.001	47.654	-0.021	-0.021	0.000	0.000	0.000	0.000
311	A	348	THR	0	-0.015	-0.024	49.877	-0.094	-0.094	0.000	0.000	0.000	0.000
312	A	349	ASN	0	-0.052	-0.028	51.706	-0.054	-0.054	0.000	0.000	0.000	0.000
313	A	350	GLU	-1	-0.824	-0.872	53.595	-5.890	-5.890	0.000	0.000	0.000	0.000
314	A	351	ILE	0	-0.004	-0.001	47.342	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	352	ALA	0	-0.010	0.021	49.766	-0.131	-0.131	0.000	0.000	0.000	0.000
316	A	353	ASP	-1	-0.864	-0.916	49.892	-6.269	-6.269	0.000	0.000	0.000	0.000
317	A	354	ARG	1	0.700	0.811	48.333	6.184	6.184	0.000	0.000	0.000	0.000
318	A	355	GLY	0	-0.011	-0.010	45.371	-0.171	-0.171	0.000	0.000	0.000	0.000
319	A	356	LEU	0	-0.002	0.015	39.980	0.054	0.054	0.000	0.000	0.000	0.000
320	A	357	ILE	0	-0.006	-0.004	41.696	-0.136	-0.136	0.000	0.000	0.000	0.000
321	A	358	ALA	0	0.044	0.017	37.253	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	359	SER	0	0.020	0.007	36.187	-0.024	-0.024	0.000	0.000	0.000	0.000
323	A	360	TRP	0	-0.032	-0.038	26.937	-0.092	-0.092	0.000	0.000	0.000	0.000
324	A	361	CYS	0	0.040	0.034	31.532	0.228	0.228	0.000	0.000	0.000	0.000
325	A	362	PRO	0	0.007	0.018	27.552	-0.245	-0.245	0.000	0.000	0.000	0.000
326	A	363	GLN	0	0.046	0.017	28.384	0.422	0.422	0.000	0.000	0.000	0.000
327	A	364	ASP	-1	-0.919	-0.949	25.458	-12.360	-12.360	0.000	0.000	0.000	0.000
328	A	365	LYS	1	0.990	0.988	26.644	11.594	11.594	0.000	0.000	0.000	0.000
329	A	366	VAL	0	-0.007	0.003	29.261	0.291	0.291	0.000	0.000	0.000	0.000
330	A	367	LEU	0	-0.003	-0.002	29.977	0.249	0.249	0.000	0.000	0.000	0.000
331	A	368	ASN	0	-0.053	-0.046	27.938	0.319	0.319	0.000	0.000	0.000	0.000
332	A	369	HIS	0	-0.007	0.024	31.756	0.083	0.083	0.000	0.000	0.000	0.000
333	A	370	PRO	0	0.026	-0.002	34.418	0.122	0.122	0.000	0.000	0.000	0.000
334	A	371	SER	0	0.010	-0.001	37.376	0.242	0.242	0.000	0.000	0.000	0.000
335	A	372	ILE	0	-0.053	-0.020	35.943	0.232	0.232	0.000	0.000	0.000	0.000
336	A	373	GLY	0	0.008	-0.006	38.783	-0.032	-0.032	0.000	0.000	0.000	0.000
337	A	374	GLY	0	-0.046	-0.025	40.131	0.107	0.107	0.000	0.000	0.000	0.000
338	A	375	PHE	0	-0.012	-0.008	32.759	-0.128	-0.128	0.000	0.000	0.000	0.000
339	A	376	LEU	0	-0.023	-0.006	38.211	0.059	0.059	0.000	0.000	0.000	0.000
340	A	377	THR	0	0.040	0.003	34.428	-0.173	-0.173	0.000	0.000	0.000	0.000
341	A	378	HIS	1	0.854	0.915	35.973	8.673	8.673	0.000	0.000	0.000	0.000
342	A	379	CYS	0	-0.050	-0.014	34.984	-0.066	-0.066	0.000	0.000	0.000	0.000
343	A	380	GLY	0	0.107	0.068	32.247	0.000	0.000	0.000	0.000	0.000	0.000
344	A	381	TRP	0	0.049	0.013	26.398	0.100	0.100	0.000	0.000	0.000	0.000
345	A	382	ASN	0	-0.057	-0.041	24.817	-0.498	-0.498	0.000	0.000	0.000	0.000
346	A	383	SER	0	-0.019	-0.005	27.586	-0.036	-0.036	0.000	0.000	0.000	0.000
347	A	384	THR	0	0.029	-0.008	30.675	0.163	0.163	0.000	0.000	0.000	0.000
348	A	385	THR	0	-0.006	-0.007	26.862	-0.098	-0.098	0.000	0.000	0.000	0.000
349	A	386	GLU	-1	-0.865	-0.929	25.187	-12.602	-12.602	0.000	0.000	0.000	0.000
350	A	387	SER	0	0.032	0.002	28.565	0.103	0.103	0.000	0.000	0.000	0.000
351	A	388	ILE	0	-0.023	-0.005	30.594	0.182	0.182	0.000	0.000	0.000	0.000
352	A	389	CYS	0	-0.071	-0.037	27.099	-0.047	-0.047	0.000	0.000	0.000	0.000
353	A	390	ALA	0	0.013	0.029	29.331	-0.071	-0.071	0.000	0.000	0.000	0.000
354	A	391	GLY	0	-0.010	-0.002	31.493	0.271	0.271	0.000	0.000	0.000	0.000
355	A	392	VAL	0	-0.055	-0.018	34.516	0.393	0.393	0.000	0.000	0.000	0.000
356	A	393	PRO	0	0.021	0.028	36.438	-0.134	-0.134	0.000	0.000	0.000	0.000
357	A	394	MET	0	-0.051	-0.022	34.656	-0.126	-0.126	0.000	0.000	0.000	0.000
358	A	395	LEU	0	-0.007	-0.004	39.357	0.240	0.240	0.000	0.000	0.000	0.000
359	A	397	TRP	0	-0.017	0.003	40.306	0.115	0.115	0.000	0.000	0.000	0.000
360	A	398	PRO	0	-0.021	-0.001	39.589	-0.174	-0.174	0.000	0.000	0.000	0.000
361	A	399	PHE	0	-0.023	-0.015	38.093	0.189	0.189	0.000	0.000	0.000	0.000
362	A	400	PHE	0	0.011	-0.008	33.751	0.072	0.072	0.000	0.000	0.000	0.000
363	A	401	ALA	0	0.031	0.015	33.815	-0.247	-0.247	0.000	0.000	0.000	0.000
364	A	402	ASP	-1	-0.813	-0.896	31.341	-10.063	-10.063	0.000	0.000	0.000	0.000
365	A	403	GLN	0	0.038	0.029	34.257	0.268	0.268	0.000	0.000	0.000	0.000
366	A	404	PRO	0	-0.001	-0.005	36.772	0.105	0.105	0.000	0.000	0.000	0.000
367	A	405	THR	0	-0.011	-0.014	35.781	0.092	0.092	0.000	0.000	0.000	0.000
368	A	406	ASP	-1	-0.791	-0.886	33.172	-9.886	-9.886	0.000	0.000	0.000	0.000
369	A	407	CYS	0	-0.084	-0.034	36.284	0.125	0.125	0.000	0.000	0.000	0.000
370	A	408	ARG	1	0.877	0.942	39.679	7.462	7.462	0.000	0.000	0.000	0.000
371	A	409	PHE	0	0.032	0.004	36.909	0.154	0.154	0.000	0.000	0.000	0.000
372	A	410	ILE	0	-0.011	-0.010	35.617	0.097	0.097	0.000	0.000	0.000	0.000
373	A	411	CYS	0	-0.083	-0.033	39.060	0.155	0.155	0.000	0.000	0.000	0.000
374	A	412	ASN	0	-0.037	-0.027	42.693	0.122	0.122	0.000	0.000	0.000	0.000
375	A	413	GLU	-1	-0.853	-0.884	38.449	-8.019	-8.019	0.000	0.000	0.000	0.000
376	A	414	TRP	0	-0.045	-0.049	33.636	0.005	0.005	0.000	0.000	0.000	0.000
377	A	415	GLU	-1	-0.889	-0.913	39.416	-7.142	-7.142	0.000	0.000	0.000	0.000
378	A	416	ILE	0	-0.009	-0.015	35.970	0.068	0.068	0.000	0.000	0.000	0.000
379	A	417	GLY	0	0.055	-0.002	40.132	-0.141	-0.141	0.000	0.000	0.000	0.000
380	A	418	MET	0	-0.054	-0.023	41.889	0.229	0.229	0.000	0.000	0.000	0.000
381	A	419	GLU	-1	-0.783	-0.909	43.433	-7.463	-7.463	0.000	0.000	0.000	0.000
382	A	420	ILE	0	-0.073	-0.034	43.882	0.172	0.172	0.000	0.000	0.000	0.000
383	A	421	ASP	-1	-0.809	-0.906	46.131	-6.558	-6.558	0.000	0.000	0.000	0.000
384	A	422	THR	0	0.052	0.011	46.047	-0.057	-0.057	0.000	0.000	0.000	0.000
385	A	423	ASN	0	-0.099	-0.047	47.615	-0.068	-0.068	0.000	0.000	0.000	0.000
386	A	424	VAL	0	-0.009	0.005	47.510	0.125	0.125	0.000	0.000	0.000	0.000
387	A	425	LYS	1	0.931	0.955	49.898	6.189	6.189	0.000	0.000	0.000	0.000
388	A	426	ARG	1	0.867	0.893	51.879	5.881	5.881	0.000	0.000	0.000	0.000
389	A	427	GLU	-1	-0.897	-0.929	52.941	-5.614	-5.614	0.000	0.000	0.000	0.000
390	A	428	GLU	-1	-0.886	-0.956	52.908	-6.018	-6.018	0.000	0.000	0.000	0.000
391	A	429	LEU	0	-0.021	0.001	46.314	-0.098	-0.098	0.000	0.000	0.000	0.000
392	A	430	ALA	0	0.022	0.004	49.473	-0.104	-0.104	0.000	0.000	0.000	0.000
393	A	431	LYS	1	0.859	0.925	51.290	5.648	5.648	0.000	0.000	0.000	0.000
394	A	432	LEU	0	0.024	0.013	47.630	-0.040	-0.040	0.000	0.000	0.000	0.000
395	A	433	ILE	0	0.042	0.014	45.586	-0.109	-0.109	0.000	0.000	0.000	0.000
396	A	434	ASN	0	-0.036	-0.013	47.407	-0.054	-0.054	0.000	0.000	0.000	0.000
397	A	435	GLU	-1	-0.823	-0.900	48.997	-6.348	-6.348	0.000	0.000	0.000	0.000
398	A	436	VAL	0	-0.019	-0.020	42.870	-0.020	-0.020	0.000	0.000	0.000	0.000
399	A	437	ILE	0	-0.038	-0.010	43.359	-0.051	-0.051	0.000	0.000	0.000	0.000
400	A	438	ALA	0	-0.006	-0.011	46.535	0.013	0.013	0.000	0.000	0.000	0.000
401	A	439	GLY	0	-0.005	0.017	49.773	0.133	0.133	0.000	0.000	0.000	0.000
402	A	440	ASP	-1	-0.861	-0.953	49.668	-6.256	-6.256	0.000	0.000	0.000	0.000
403	A	441	LYS	1	0.813	0.889	48.456	6.202	6.202	0.000	0.000	0.000	0.000
404	A	442	GLY	0	0.077	0.044	45.686	-0.161	-0.161	0.000	0.000	0.000	0.000
405	A	443	LYS	1	0.852	0.933	44.683	6.326	6.326	0.000	0.000	0.000	0.000
406	A	444	LYS	1	0.914	0.961	44.818	6.338	6.338	0.000	0.000	0.000	0.000
407	A	445	MET	0	-0.003	0.038	42.176	-0.156	-0.156	0.000	0.000	0.000	0.000
408	A	446	LYS	1	0.915	0.941	37.678	8.245	8.245	0.000	0.000	0.000	0.000
409	A	447	GLN	0	-0.040	-0.012	39.785	-0.196	-0.196	0.000	0.000	0.000	0.000
410	A	448	LYS	1	0.883	0.927	39.908	7.351	7.351	0.000	0.000	0.000	0.000
411	A	449	ALA	0	0.020	0.016	36.615	-0.260	-0.260	0.000	0.000	0.000	0.000
412	A	450	MET	0	-0.022	-0.016	35.329	-0.393	-0.393	0.000	0.000	0.000	0.000
413	A	451	GLU	-1	-0.856	-0.916	35.237	-8.389	-8.389	0.000	0.000	0.000	0.000
414	A	452	LEU	0	-0.025	-0.012	33.282	-0.265	-0.265	0.000	0.000	0.000	0.000
415	A	453	LYS	1	0.868	0.926	29.788	10.309	10.309	0.000	0.000	0.000	0.000
416	A	454	LYS	1	0.889	0.951	30.202	8.853	8.853	0.000	0.000	0.000	0.000
417	A	455	LYS	1	0.892	0.936	30.408	8.650	8.650	0.000	0.000	0.000	0.000
418	A	456	ALA	0	0.024	0.028	27.536	-0.403	-0.403	0.000	0.000	0.000	0.000
419	A	457	GLU	-1	-0.842	-0.903	25.873	-12.036	-12.036	0.000	0.000	0.000	0.000
420	A	458	GLU	-1	-0.917	-0.965	25.580	-10.454	-10.454	0.000	0.000	0.000	0.000
421	A	459	ASN	0	-0.022	-0.034	25.384	-0.525	-0.525	0.000	0.000	0.000	0.000
422	A	460	THR	0	-0.080	-0.047	21.485	-0.600	-0.600	0.000	0.000	0.000	0.000
423	A	461	ARG	1	0.930	0.972	20.962	11.246	11.246	0.000	0.000	0.000	0.000
424	A	462	PRO	0	0.004	-0.007	19.769	0.342	0.342	0.000	0.000	0.000	0.000
425	A	463	GLY	0	0.005	0.002	21.997	0.505	0.505	0.000	0.000	0.000	0.000
426	A	464	GLY	0	0.013	0.025	23.805	0.495	0.495	0.000	0.000	0.000	0.000
427	A	465	CYS	0	0.028	-0.004	23.042	-0.504	-0.504	0.000	0.000	0.000	0.000
428	A	466	SER	0	0.002	0.010	22.178	-0.300	-0.300	0.000	0.000	0.000	0.000
429	A	467	TYR	0	0.004	-0.003	16.728	-0.900	-0.900	0.000	0.000	0.000	0.000
430	A	468	MET	0	-0.061	-0.038	18.299	-0.863	-0.863	0.000	0.000	0.000	0.000
431	A	469	ASN	0	-0.008	-0.008	19.334	-0.395	-0.395	0.000	0.000	0.000	0.000
432	A	470	LEU	0	0.023	0.015	13.760	-0.537	-0.537	0.000	0.000	0.000	0.000
433	A	471	ASN	0	-0.013	-0.004	14.515	-2.175	-2.175	0.000	0.000	0.000	0.000
434	A	472	LYS	1	0.896	0.951	15.223	13.465	13.465	0.000	0.000	0.000	0.000
435	A	473	VAL	0	0.030	0.026	15.385	-0.154	-0.154	0.000	0.000	0.000	0.000
436	A	474	ILE	0	0.000	0.000	10.250	-0.520	-0.520	0.000	0.000	0.000	0.000
437	A	475	LYS	1	0.835	0.903	11.738	16.332	16.332	0.000	0.000	0.000	0.000
438	A	476	ASP	-1	-0.853	-0.921	13.158	-15.762	-15.762	0.000	0.000	0.000	0.000
439	A	477	VAL	0	-0.012	0.010	14.535	0.644	0.644	0.000	0.000	0.000	0.000
440	A	478	LEU	0	-0.019	-0.009	10.324	-0.423	-0.423	0.000	0.000	0.000	0.000
441	A	479	LEU	0	-0.050	-0.014	6.526	-2.087	-2.087	0.000	0.000	0.000	0.000
442	A	480	LYS	1	0.988	1.004	4.982	27.079	27.079	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:LYS)