FMO DATABASE

FMODB ID: 2K67R

Calculation Name: 7CAH-ADE-EM233

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7CAH

Chain ID: ADE

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2021-05-23

Reference: C. Watanabe, T. Honma et. al., Interaction energy analysis between SARS-CoV-2 spike protein and antibodiy, To be pubulished.

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. 2.20210516

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	401
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7011527.248391
FMO2-HF: Nuclear repulsion	6853050.990102
FMO2-HF: Total energy	-158476.258289
FMO2-MP2: Total energy	-158939.88486

3D Structure

Snapshot

Ligand structure

Ligand Interaction

SARS-CoV-2 spike protein and antibody binding energy (frag 225-401 : frag 1-224)

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.
-457.8291	-408.8438	146.6558	-67.5414	-128.0997	0.0454

Interactive mode: IFIE and PIEDA for fragment #1(D:2:ILE )

Summations of interaction energy for fragment #1(D:2:ILE )

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.
-12.819	-6.637	20.838	-8.804	-18.213	-0.035

Interaction energy analysis for fragmet #1(D:2:ILE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.018

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	D	4	LEU	0	0.063	0.021	3.232	-2.484	-1.064	0.015	-0.547	-0.888	0.002
4	D	5	THR	0	-0.074	-0.046	6.663	0.539	0.539	0.000	0.000	0.000	0.000
5	D	6	GLN	0	0.040	0.055	10.258	-0.013	-0.013	0.000	0.000	0.000	0.000
6	D	7	SER	0	0.031	0.008	12.332	0.032	0.032	0.000	0.000	0.000	0.000
7	D	8	PRO	0	0.011	0.017	15.830	0.005	0.005	0.000	0.000	0.000	0.000
8	D	9	PHE	0	-0.034	-0.023	17.140	0.014	0.014	0.000	0.000	0.000	0.000
9	D	10	GLN	0	0.020	0.018	20.064	-0.006	-0.006	0.000	0.000	0.000	0.000
10	D	11	SER	0	0.030	0.012	22.647	0.009	0.009	0.000	0.000	0.000	0.000
11	D	12	VAL	0	-0.014	0.011	25.790	0.001	0.001	0.000	0.000	0.000	0.000
12	D	13	SER	0	0.064	0.031	28.544	0.008	0.008	0.000	0.000	0.000	0.000
13	D	14	PRO	0	0.001	0.008	29.671	-0.009	-0.009	0.000	0.000	0.000	0.000
14	D	15	LYS	1	0.821	0.896	30.815	0.083	0.083	0.000	0.000	0.000	0.000
15	D	16	GLU	-1	-0.852	-0.905	28.895	-0.089	-0.089	0.000	0.000	0.000	0.000
16	D	17	LYS	1	0.895	0.941	26.227	0.108	0.108	0.000	0.000	0.000	0.000
17	D	18	VAL	0	0.050	0.042	23.150	-0.009	-0.009	0.000	0.000	0.000	0.000
18	D	19	THR	0	0.031	0.017	19.503	-0.008	-0.008	0.000	0.000	0.000	0.000
19	D	20	ILE	0	-0.028	-0.007	16.283	0.012	0.012	0.000	0.000	0.000	0.000
20	D	21	THR	0	0.017	-0.007	14.735	-0.010	-0.010	0.000	0.000	0.000	0.000
21	D	22	CYS	0	-0.002	0.006	8.409	-0.025	-0.025	0.000	0.000	0.000	0.000
22	D	23	ARG	1	0.902	0.968	9.659	0.292	0.292	0.000	0.000	0.000	0.000
23	D	24	ALA	0	-0.011	-0.004	4.277	-0.136	-0.064	-0.001	-0.010	-0.060	0.000
24	D	25	SER	0	0.020	0.003	2.190	-1.881	-0.591	3.465	-2.374	-2.381	-0.009
25	D	26	GLN	0	0.017	0.022	3.642	-0.858	-0.133	0.008	-0.208	-0.525	-0.001
26	D	27	SER	0	-0.011	-0.003	2.184	-0.450	-0.851	4.685	-1.662	-2.622	-0.008
27	D	28	ILE	0	-0.008	0.012	4.149	-0.446	-0.253	0.000	-0.066	-0.127	0.000
28	D	29	SER	0	-0.023	-0.030	3.574	-0.386	0.081	0.016	-0.203	-0.279	-0.001
29	D	30	SER	0	-0.023	-0.006	5.741	-0.030	-0.030	0.000	0.000	0.000	0.000
30	D	31	ASN	0	-0.033	-0.027	7.919	0.099	0.099	0.000	0.000	0.000	0.000
31	D	32	LEU	0	0.045	0.030	6.810	-0.151	-0.151	0.000	0.000	0.000	0.000
32	D	33	HIS	1	0.771	0.888	9.232	0.512	0.512	0.000	0.000	0.000	0.000
33	D	34	TRP	0	0.055	0.026	11.398	-0.070	-0.070	0.000	0.000	0.000	0.000
34	D	35	TYR	0	0.003	0.007	11.264	0.039	0.039	0.000	0.000	0.000	0.000
35	D	36	GLN	0	0.013	-0.003	15.704	-0.002	-0.002	0.000	0.000	0.000	0.000
36	D	37	GLN	0	0.021	0.019	18.700	0.000	0.000	0.000	0.000	0.000	0.000
37	D	38	LYS	1	0.872	0.944	20.541	0.090	0.090	0.000	0.000	0.000	0.000
38	D	39	PRO	0	0.010	-0.016	23.650	0.003	0.003	0.000	0.000	0.000	0.000
39	D	40	ASP	-1	-0.940	-0.964	23.996	-0.003	-0.003	0.000	0.000	0.000	0.000
40	D	41	GLN	0	0.004	0.025	23.831	0.002	0.002	0.000	0.000	0.000	0.000
41	D	42	SER	0	-0.013	-0.010	21.660	-0.002	-0.002	0.000	0.000	0.000	0.000
42	D	43	PRO	0	-0.042	-0.023	17.360	-0.006	-0.006	0.000	0.000	0.000	0.000
43	D	44	LYS	1	0.915	0.984	19.926	0.135	0.135	0.000	0.000	0.000	0.000
44	D	45	LEU	0	-0.058	-0.020	15.468	-0.016	-0.016	0.000	0.000	0.000	0.000
45	D	46	LEU	0	-0.022	-0.025	17.428	0.022	0.022	0.000	0.000	0.000	0.000
46	D	47	ILE	0	0.004	0.005	14.947	0.008	0.008	0.000	0.000	0.000	0.000
47	D	48	LYS	1	0.901	0.943	15.325	0.162	0.162	0.000	0.000	0.000	0.000
48	D	49	TYR	0	-0.015	-0.019	12.792	0.013	0.013	0.000	0.000	0.000	0.000
49	D	50	ALA	0	-0.005	0.013	11.703	0.004	0.004	0.000	0.000	0.000	0.000
50	D	51	SER	0	-0.016	-0.013	13.689	0.009	0.009	0.000	0.000	0.000	0.000
51	D	52	GLN	0	-0.023	-0.006	17.266	0.020	0.020	0.000	0.000	0.000	0.000
52	D	53	SER	0	0.019	0.006	18.920	-0.013	-0.013	0.000	0.000	0.000	0.000
53	D	54	ILE	0	-0.019	-0.001	20.597	0.003	0.003	0.000	0.000	0.000	0.000
54	D	55	SER	0	0.049	0.009	22.394	0.003	0.003	0.000	0.000	0.000	0.000
55	D	56	GLY	0	0.012	0.006	25.454	-0.002	-0.002	0.000	0.000	0.000	0.000
56	D	57	ILE	0	-0.026	-0.015	22.274	-0.001	-0.001	0.000	0.000	0.000	0.000
57	D	58	PRO	0	0.042	0.026	25.650	0.002	0.002	0.000	0.000	0.000	0.000
58	D	59	SER	0	0.002	-0.001	25.865	-0.010	-0.010	0.000	0.000	0.000	0.000
59	D	60	ARG	1	0.802	0.888	25.832	0.095	0.095	0.000	0.000	0.000	0.000
60	D	61	PHE	0	-0.019	-0.019	21.345	-0.003	-0.003	0.000	0.000	0.000	0.000
61	D	62	SER	0	-0.001	0.001	21.296	-0.004	-0.004	0.000	0.000	0.000	0.000
62	D	63	GLY	0	0.026	0.017	17.082	-0.010	-0.010	0.000	0.000	0.000	0.000
63	D	64	SER	0	-0.025	-0.018	16.085	0.034	0.034	0.000	0.000	0.000	0.000
64	D	65	GLY	0	0.025	0.012	13.150	-0.038	-0.038	0.000	0.000	0.000	0.000
65	D	66	SER	0	-0.017	-0.001	12.653	0.060	0.060	0.000	0.000	0.000	0.000
66	D	67	GLY	0	0.018	0.018	10.403	-0.014	-0.014	0.000	0.000	0.000	0.000
67	D	68	THR	0	-0.033	-0.038	6.166	-0.032	-0.032	0.000	0.000	0.000	0.000
68	D	69	ASP	-1	-0.886	-0.942	7.748	-0.659	-0.659	0.000	0.000	0.000	0.000
69	D	70	PHE	0	0.001	-0.004	9.145	0.100	0.100	0.000	0.000	0.000	0.000
70	D	71	THR	0	-0.031	-0.025	11.774	0.005	0.005	0.000	0.000	0.000	0.000
71	D	72	LEU	0	0.007	-0.008	14.935	-0.001	-0.001	0.000	0.000	0.000	0.000
72	D	73	THR	0	-0.010	0.001	17.396	0.018	0.018	0.000	0.000	0.000	0.000
73	D	74	ILE	0	0.004	-0.002	19.652	0.006	0.006	0.000	0.000	0.000	0.000
74	D	75	ASN	0	-0.028	-0.015	23.139	0.005	0.005	0.000	0.000	0.000	0.000
75	D	76	SER	0	-0.019	-0.022	26.493	0.004	0.004	0.000	0.000	0.000	0.000
76	D	77	LEU	0	0.002	0.014	24.921	0.006	0.006	0.000	0.000	0.000	0.000
77	D	78	GLU	-1	-0.802	-0.897	28.406	-0.083	-0.083	0.000	0.000	0.000	0.000
78	D	79	ALA	0	0.034	0.010	29.393	-0.005	-0.005	0.000	0.000	0.000	0.000
79	D	80	GLU	-1	-0.894	-0.954	30.647	-0.059	-0.059	0.000	0.000	0.000	0.000
80	D	81	ASP	-1	-0.880	-0.942	26.285	-0.109	-0.109	0.000	0.000	0.000	0.000
81	D	82	PHE	0	0.022	0.029	24.676	-0.010	-0.010	0.000	0.000	0.000	0.000
82	D	83	GLY	0	0.020	0.000	23.295	0.007	0.007	0.000	0.000	0.000	0.000
83	D	84	ILE	0	-0.039	-0.006	17.267	0.002	0.002	0.000	0.000	0.000	0.000
84	D	85	TYR	0	0.019	0.016	16.657	-0.004	-0.004	0.000	0.000	0.000	0.000
85	D	86	PHE	0	-0.003	-0.005	12.153	-0.007	-0.007	0.000	0.000	0.000	0.000
86	D	87	CYS	0	-0.048	-0.006	8.521	0.008	0.008	0.000	0.000	0.000	0.000
87	D	88	GLN	0	-0.011	-0.004	8.152	-0.037	-0.037	0.000	0.000	0.000	0.000
88	D	89	GLN	0	0.050	0.019	2.053	-1.153	-2.098	5.992	-1.481	-3.567	-0.006
89	D	90	THR	0	-0.023	-0.023	4.586	0.286	0.375	-0.001	-0.011	-0.077	0.000
90	D	91	ASN	0	-0.014	-0.009	3.982	-0.836	-0.518	0.001	-0.067	-0.252	0.000
91	D	92	PHE	0	0.064	0.032	2.231	-1.236	-0.919	5.434	-1.255	-4.496	-0.008
92	D	93	TRP	0	-0.033	-0.004	3.813	-0.653	-0.227	0.004	-0.148	-0.283	-0.001
93	D	94	PRO	0	0.015	0.009	2.613	-0.511	0.077	0.204	-0.156	-0.635	0.000
94	D	95	TYR	0	-0.021	-0.013	3.289	-1.007	-0.204	0.053	-0.320	-0.536	-0.003
95	D	96	ILE	0	-0.026	-0.026	2.465	-0.684	-0.041	0.965	-0.287	-1.321	0.000
96	D	97	PHE	0	-0.004	-0.013	4.932	-0.501	-0.439	-0.001	-0.002	-0.059	0.000
97	D	98	GLY	0	0.048	0.025	7.510	0.106	0.106	0.000	0.000	0.000	0.000
98	D	99	GLN	0	-0.008	-0.021	8.264	0.041	0.041	0.000	0.000	0.000	0.000
99	D	100	GLY	0	0.049	0.019	11.036	0.056	0.056	0.000	0.000	0.000	0.000
100	D	101	THR	0	-0.062	-0.039	13.792	-0.021	-0.021	0.000	0.000	0.000	0.000
101	D	102	LYS	1	0.887	0.960	16.890	0.054	0.054	0.000	0.000	0.000	0.000
102	D	103	LEU	0	-0.045	-0.037	20.236	-0.007	-0.007	0.000	0.000	0.000	0.000
103	D	104	GLU	-1	-0.869	-0.939	22.673	-0.044	-0.044	0.000	0.000	0.000	0.000
104	D	105	ILE	0	-0.003	-0.010	26.307	-0.007	-0.007	0.000	0.000	0.000	0.000
105	D	106	LEU	0	0.003	0.013	29.137	0.005	0.005	0.000	0.000	0.000	0.000
106	E	3	GLN	0	0.020	0.016	27.787	-0.004	-0.004	0.000	0.000	0.000	0.000
107	E	4	LEU	0	-0.038	-0.024	22.487	0.003	0.003	0.000	0.000	0.000	0.000
108	E	5	VAL	0	-0.016	-0.009	26.917	-0.001	-0.001	0.000	0.000	0.000	0.000
109	E	6	GLN	0	0.015	0.000	22.963	-0.008	-0.008	0.000	0.000	0.000	0.000
110	E	7	SER	0	0.044	0.025	27.555	-0.002	-0.002	0.000	0.000	0.000	0.000
111	E	8	GLY	0	0.023	0.021	28.509	-0.002	-0.002	0.000	0.000	0.000	0.000
112	E	9	ALA	0	-0.022	-0.014	28.557	0.004	0.004	0.000	0.000	0.000	0.000
113	E	10	GLU	-1	-0.862	-0.915	28.386	0.038	0.038	0.000	0.000	0.000	0.000
114	E	11	VAL	0	-0.021	-0.008	28.712	0.004	0.004	0.000	0.000	0.000	0.000
115	E	12	LYS	1	0.836	0.913	28.150	-0.053	-0.053	0.000	0.000	0.000	0.000
116	E	13	LYS	1	0.898	0.946	30.475	-0.071	-0.071	0.000	0.000	0.000	0.000
117	E	14	PRO	0	0.051	0.008	27.881	0.002	0.002	0.000	0.000	0.000	0.000
118	E	15	GLY	0	-0.044	-0.005	27.335	-0.008	-0.008	0.000	0.000	0.000	0.000
119	E	16	ALA	0	-0.013	-0.012	28.236	0.001	0.001	0.000	0.000	0.000	0.000
120	E	17	THR	0	-0.044	-0.050	25.884	0.007	0.007	0.000	0.000	0.000	0.000
121	E	18	VAL	0	-0.026	-0.016	25.273	-0.006	-0.006	0.000	0.000	0.000	0.000
122	E	19	LYS	1	0.825	0.891	25.892	-0.045	-0.045	0.000	0.000	0.000	0.000
123	E	20	ILE	0	0.005	0.011	23.516	-0.004	-0.004	0.000	0.000	0.000	0.000
124	E	21	SER	0	0.013	0.005	25.583	0.001	0.001	0.000	0.000	0.000	0.000
125	E	96	CYS	0	-0.055	-0.015	18.498	-0.001	-0.001	0.000	0.000	0.000	0.000
126	E	23	LYS	1	0.825	0.944	26.194	0.019	0.019	0.000	0.000	0.000	0.000
127	E	24	VAL	0	-0.014	-0.004	26.097	-0.005	-0.005	0.000	0.000	0.000	0.000
128	E	25	SER	0	-0.001	-0.014	28.456	0.004	0.004	0.000	0.000	0.000	0.000
129	E	26	GLY	0	0.020	0.001	29.542	-0.005	-0.005	0.000	0.000	0.000	0.000
130	E	27	TYR	0	-0.016	-0.008	24.502	-0.006	-0.006	0.000	0.000	0.000	0.000
131	E	28	SER	0	0.007	0.000	29.219	0.005	0.005	0.000	0.000	0.000	0.000
132	E	29	PHE	0	0.092	0.041	24.580	-0.006	-0.006	0.000	0.000	0.000	0.000
133	E	30	SER	0	0.043	0.007	25.792	-0.002	-0.002	0.000	0.000	0.000	0.000
134	E	31	ASN	0	-0.031	-0.016	25.202	-0.003	-0.003	0.000	0.000	0.000	0.000
135	E	32	TYR	0	-0.047	-0.030	21.487	-0.008	-0.008	0.000	0.000	0.000	0.000
136	E	33	TYR	0	-0.018	-0.025	15.687	0.017	0.017	0.000	0.000	0.000	0.000
137	E	34	ILE	0	-0.004	0.003	19.324	-0.009	-0.009	0.000	0.000	0.000	0.000
138	E	35	HIS	0	0.036	0.014	12.167	0.028	0.028	0.000	0.000	0.000	0.000
139	E	36	TRP	0	0.031	0.003	15.240	0.009	0.009	0.000	0.000	0.000	0.000
140	E	37	VAL	0	-0.030	-0.022	13.075	0.000	0.000	0.000	0.000	0.000	0.000
141	E	38	LYS	1	0.866	0.953	14.027	-0.237	-0.237	0.000	0.000	0.000	0.000
142	E	39	GLN	0	0.028	0.003	14.375	-0.011	-0.011	0.000	0.000	0.000	0.000
143	E	40	ALA	0	0.019	0.013	15.423	0.009	0.009	0.000	0.000	0.000	0.000
144	E	41	PRO	0	0.033	0.016	17.266	-0.020	-0.020	0.000	0.000	0.000	0.000
145	E	42	GLY	0	0.018	0.011	20.409	0.014	0.014	0.000	0.000	0.000	0.000
146	E	43	LYS	1	0.842	0.913	15.851	-0.131	-0.131	0.000	0.000	0.000	0.000
147	E	44	SER	0	-0.004	-0.015	11.771	-0.003	-0.003	0.000	0.000	0.000	0.000
148	E	45	LEU	0	-0.027	-0.006	11.664	0.027	0.027	0.000	0.000	0.000	0.000
149	E	46	GLU	-1	-0.860	-0.928	9.626	0.421	0.421	0.000	0.000	0.000	0.000
150	E	47	TRP	0	0.004	0.012	7.892	-0.029	-0.029	0.000	0.000	0.000	0.000
151	E	48	ILE	0	-0.009	-0.020	10.186	0.096	0.096	0.000	0.000	0.000	0.000
152	E	49	GLY	0	0.055	0.024	12.407	0.035	0.035	0.000	0.000	0.000	0.000
153	E	50	TYR	0	-0.068	-0.030	12.634	-0.035	-0.035	0.000	0.000	0.000	0.000
154	E	51	ILE	0	0.005	0.010	15.526	0.018	0.018	0.000	0.000	0.000	0.000
155	E	52	ASP	-1	-0.767	-0.868	19.006	-0.058	-0.058	0.000	0.000	0.000	0.000
156	E	53	PRO	0	-0.034	0.000	21.058	0.009	0.009	0.000	0.000	0.000	0.000
157	E	54	PHE	0	-0.059	-0.023	24.479	0.005	0.005	0.000	0.000	0.000	0.000
158	E	55	ASN	0	-0.024	-0.019	22.610	0.008	0.008	0.000	0.000	0.000	0.000
159	E	56	GLY	0	0.093	0.043	23.067	-0.002	-0.002	0.000	0.000	0.000	0.000
160	E	57	GLY	0	-0.024	-0.008	19.705	0.009	0.009	0.000	0.000	0.000	0.000
161	E	58	THR	0	-0.052	-0.030	17.613	-0.012	-0.012	0.000	0.000	0.000	0.000
162	E	59	SER	0	-0.025	0.009	11.948	0.034	0.034	0.000	0.000	0.000	0.000
163	E	60	ASP	-1	-0.786	-0.900	13.106	0.192	0.192	0.000	0.000	0.000	0.000
164	E	61	ASN	0	0.001	-0.002	8.085	0.157	0.157	0.000	0.000	0.000	0.000
165	E	62	LEU	0	0.006	-0.006	9.905	0.018	0.018	0.000	0.000	0.000	0.000
166	E	63	LYS	1	0.860	0.942	6.501	-1.434	-1.434	0.000	0.000	0.000	0.000
167	E	64	PHE	0	0.050	0.034	10.273	-0.012	-0.012	0.000	0.000	0.000	0.000
168	E	65	LYS	1	0.838	0.885	13.344	-0.305	-0.305	0.000	0.000	0.000	0.000
169	E	66	GLY	0	0.057	0.052	16.591	-0.016	-0.016	0.000	0.000	0.000	0.000
170	E	67	ALA	0	-0.033	-0.047	19.816	-0.021	-0.021	0.000	0.000	0.000	0.000
171	E	68	ALA	0	-0.023	0.008	16.817	-0.017	-0.017	0.000	0.000	0.000	0.000
172	E	69	THR	0	0.005	0.005	17.994	0.004	0.004	0.000	0.000	0.000	0.000
173	E	70	LEU	0	-0.034	-0.014	16.798	-0.008	-0.008	0.000	0.000	0.000	0.000
174	E	71	THR	0	0.018	-0.012	20.983	-0.001	-0.001	0.000	0.000	0.000	0.000
175	E	72	ALA	0	-0.001	-0.012	24.315	-0.004	-0.004	0.000	0.000	0.000	0.000
176	E	73	ASP	-1	-0.760	-0.841	26.454	0.000	0.000	0.000	0.000	0.000	0.000
177	E	74	THR	0	-0.029	-0.020	28.973	-0.002	-0.002	0.000	0.000	0.000	0.000
178	E	75	SER	0	-0.096	-0.063	30.875	-0.003	-0.003	0.000	0.000	0.000	0.000
179	E	76	THR	0	0.045	0.022	32.241	-0.001	-0.001	0.000	0.000	0.000	0.000
180	E	77	ASP	-1	-0.929	-0.954	29.761	-0.026	-0.026	0.000	0.000	0.000	0.000
181	E	78	THR	0	-0.023	-0.029	28.242	-0.003	-0.003	0.000	0.000	0.000	0.000
182	E	79	ALA	0	0.016	0.017	23.009	0.004	0.004	0.000	0.000	0.000	0.000
183	E	80	TYR	0	0.010	-0.018	24.549	0.001	0.001	0.000	0.000	0.000	0.000
184	E	81	MET	0	-0.037	0.003	19.455	0.006	0.006	0.000	0.000	0.000	0.000
185	E	82	GLU	-1	-0.797	-0.881	22.095	0.056	0.056	0.000	0.000	0.000	0.000
186	E	83	LEU	0	0.037	0.030	19.378	0.012	0.012	0.000	0.000	0.000	0.000
187	E	84	SER	0	0.021	0.016	22.298	-0.012	-0.012	0.000	0.000	0.000	0.000
188	E	85	SER	0	0.004	0.003	22.718	0.016	0.016	0.000	0.000	0.000	0.000
189	E	86	LEU	0	0.007	0.025	23.613	0.015	0.015	0.000	0.000	0.000	0.000
190	E	87	ARG	1	0.796	0.847	19.120	-0.214	-0.214	0.000	0.000	0.000	0.000
191	E	88	SER	0	-0.034	-0.029	22.474	-0.006	-0.006	0.000	0.000	0.000	0.000
192	E	89	GLU	-1	-0.790	-0.876	17.725	0.214	0.214	0.000	0.000	0.000	0.000
193	E	90	ASP	-1	-0.833	-0.895	18.140	0.199	0.199	0.000	0.000	0.000	0.000
194	E	91	THR	0	-0.001	0.015	20.290	-0.024	-0.024	0.000	0.000	0.000	0.000
195	E	92	ALA	0	-0.021	-0.017	18.611	0.002	0.002	0.000	0.000	0.000	0.000
196	E	93	VAL	0	0.008	0.012	20.116	-0.005	-0.005	0.000	0.000	0.000	0.000
197	E	94	TYR	0	-0.013	-0.022	18.268	0.004	0.004	0.000	0.000	0.000	0.000
198	E	95	TYR	0	0.003	0.014	18.062	-0.010	-0.010	0.000	0.000	0.000	0.000
199	E	97	ALA	0	0.024	-0.011	17.158	-0.008	-0.008	0.000	0.000	0.000	0.000
200	E	98	ARG	1	0.750	0.835	18.629	0.136	0.136	0.000	0.000	0.000	0.000
201	E	99	SER	0	-0.013	-0.018	15.744	-0.032	-0.032	0.000	0.000	0.000	0.000
202	E	100	GLU	-1	-0.798	-0.885	16.930	-0.142	-0.142	0.000	0.000	0.000	0.000
203	E	101	TYR	0	-0.081	-0.059	17.350	-0.008	-0.008	0.000	0.000	0.000	0.000
204	E	102	ASP	-1	-0.696	-0.819	16.140	-0.107	-0.107	0.000	0.000	0.000	0.000
205	E	103	PRO	0	-0.023	0.006	11.685	-0.010	-0.010	0.000	0.000	0.000	0.000
206	E	104	TYR	0	-0.102	-0.078	11.844	-0.056	-0.056	0.000	0.000	0.000	0.000
207	E	105	TYR	0	-0.025	-0.017	9.857	0.024	0.024	0.000	0.000	0.000	0.000
208	E	106	VAL	0	-0.020	-0.013	11.821	-0.062	-0.062	0.000	0.000	0.000	0.000
209	E	107	MET	0	0.011	0.016	11.363	0.035	0.035	0.000	0.000	0.000	0.000
210	E	108	ASP	-1	-0.818	-0.884	16.173	-0.166	-0.166	0.000	0.000	0.000	0.000
211	E	109	TYR	0	-0.007	0.001	19.252	0.008	0.008	0.000	0.000	0.000	0.000
212	E	110	TRP	0	0.038	-0.003	15.448	0.001	0.001	0.000	0.000	0.000	0.000
213	E	111	GLY	0	0.036	0.023	22.098	0.004	0.004	0.000	0.000	0.000	0.000
214	E	112	GLN	0	0.002	-0.034	23.451	-0.001	-0.001	0.000	0.000	0.000	0.000
215	E	113	GLY	0	0.037	0.018	22.636	-0.003	-0.003	0.000	0.000	0.000	0.000
216	E	114	THR	0	-0.035	-0.026	23.146	-0.001	-0.001	0.000	0.000	0.000	0.000
217	E	115	THR	0	-0.030	-0.006	23.542	0.010	0.010	0.000	0.000	0.000	0.000
218	E	116	VAL	0	0.031	0.018	23.663	-0.005	-0.005	0.000	0.000	0.000	0.000
219	E	117	THR	0	-0.021	-0.010	24.561	0.011	0.011	0.000	0.000	0.000	0.000
220	E	118	VAL	0	0.010	0.014	25.901	-0.003	-0.003	0.000	0.000	0.000	0.000
221	E	119	SER	0	0.022	0.006	27.710	0.000	0.000	0.000	0.000	0.000	0.000
222	E	120	SER	0	0.050	0.011	30.421	0.004	0.004	0.000	0.000	0.000	0.000
223	E	121	ALA	0	-0.021	-0.002	33.312	-0.002	-0.002	0.000	0.000	0.000	0.000
224	E	122	SER	0	0.017	0.017	33.434	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	334	ASN	0	-0.011	-0.020	28.329	0.000	0.000	0.000	0.000	0.000	0.000
226	A	335	LEU	0	0.016	0.005	21.965	0.011	0.011	0.000	0.000	0.000	0.000
227	A	361	CYS	0	-0.041	-0.005	24.421	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	337	PRO	0	0.029	0.021	22.866	0.009	0.009	0.000	0.000	0.000	0.000
229	A	338	PHE	0	0.086	0.030	18.728	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	339	GLY	0	0.001	-0.001	18.834	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	340	GLU	-1	-0.820	-0.897	19.897	0.006	0.006	0.000	0.000	0.000	0.000
232	A	341	VAL	0	-0.020	-0.008	20.496	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	342	PHE	0	-0.017	-0.012	14.841	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	343	ASN	0	-0.051	-0.036	15.120	-0.027	-0.027	0.000	0.000	0.000	0.000
235	A	344	ALA	0	0.018	0.028	17.304	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	345	THR	0	0.018	0.008	19.057	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	346	ARG	1	0.809	0.885	20.770	0.062	0.062	0.000	0.000	0.000	0.000
238	A	347	PHE	0	0.040	0.026	17.759	0.004	0.004	0.000	0.000	0.000	0.000
239	A	348	ALA	0	-0.015	0.009	22.841	0.001	0.001	0.000	0.000	0.000	0.000
240	A	349	SER	0	0.037	0.003	24.643	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	350	VAL	0	0.009	0.003	24.548	0.005	0.005	0.000	0.000	0.000	0.000
242	A	351	TYR	0	-0.020	-0.004	26.905	0.004	0.004	0.000	0.000	0.000	0.000
243	A	352	ALA	0	-0.023	-0.009	29.620	0.004	0.004	0.000	0.000	0.000	0.000
244	A	353	TRP	0	0.043	0.041	26.562	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	354	ASN	0	-0.019	-0.025	25.051	0.009	0.009	0.000	0.000	0.000	0.000
246	A	355	ARG	1	0.801	0.887	26.531	0.002	0.002	0.000	0.000	0.000	0.000
247	A	356	LYS	1	0.788	0.878	24.557	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	357	ARG	1	0.878	0.946	28.277	-0.031	-0.031	0.000	0.000	0.000	0.000
249	A	358	ILE	0	-0.029	-0.019	25.619	0.000	0.000	0.000	0.000	0.000	0.000
250	A	359	SER	0	-0.003	-0.043	28.730	0.000	0.000	0.000	0.000	0.000	0.000
251	A	360	ASN	0	-0.031	-0.015	30.402	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	362	VAL	0	0.016	0.023	25.924	0.002	0.002	0.000	0.000	0.000	0.000
253	A	363	ALA	0	-0.005	-0.022	22.405	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	364	ASP	-1	-0.783	-0.860	18.497	0.245	0.245	0.000	0.000	0.000	0.000
255	A	365	TYR	0	0.036	0.009	16.714	0.002	0.002	0.000	0.000	0.000	0.000
256	A	366	SER	0	-0.036	-0.034	14.334	0.036	0.036	0.000	0.000	0.000	0.000
257	A	367	VAL	0	0.000	-0.002	13.212	0.069	0.069	0.000	0.000	0.000	0.000
258	A	368	LEU	0	-0.029	-0.016	12.735	0.004	0.004	0.000	0.000	0.000	0.000
259	A	369	TYR	0	-0.038	-0.046	10.281	-0.020	-0.020	0.000	0.000	0.000	0.000
260	A	370	ASN	0	-0.032	-0.026	8.559	0.239	0.239	0.000	0.000	0.000	0.000
261	A	371	SER	0	-0.001	0.030	8.358	0.036	0.036	0.000	0.000	0.000	0.000
262	A	372	ALA	0	0.004	-0.004	4.427	-0.202	-0.087	-0.001	-0.007	-0.105	0.000
263	A	373	SER	0	-0.049	-0.036	5.559	-0.248	-0.248	0.000	0.000	0.000	0.000
264	A	374	PHE	0	-0.014	-0.004	6.918	-0.042	-0.042	0.000	0.000	0.000	0.000
265	A	375	SER	0	0.011	0.002	7.234	-0.114	-0.114	0.000	0.000	0.000	0.000
266	A	376	THR	0	-0.002	0.014	9.162	-0.052	-0.052	0.000	0.000	0.000	0.000
267	A	377	PHE	0	0.042	0.023	11.484	0.020	0.020	0.000	0.000	0.000	0.000
268	A	378	LYS	1	0.833	0.930	13.032	0.099	0.099	0.000	0.000	0.000	0.000
269	A	432	CYS	0	-0.108	-0.071	16.030	0.010	0.010	0.000	0.000	0.000	0.000
270	A	380	TYR	0	0.075	0.034	18.149	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	381	GLY	0	0.017	0.017	21.762	0.004	0.004	0.000	0.000	0.000	0.000
272	A	382	VAL	0	-0.018	-0.009	20.913	0.006	0.006	0.000	0.000	0.000	0.000
273	A	383	SER	0	0.058	0.035	17.459	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	384	PRO	0	0.041	0.001	13.702	0.007	0.007	0.000	0.000	0.000	0.000
275	A	385	THR	0	-0.003	-0.002	16.031	0.022	0.022	0.000	0.000	0.000	0.000
276	A	386	LYS	1	0.833	0.922	17.157	-0.131	-0.131	0.000	0.000	0.000	0.000
277	A	387	LEU	0	-0.005	-0.001	17.484	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	388	ASN	0	-0.042	-0.044	18.901	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	389	ASP	-1	-0.811	-0.881	20.941	0.165	0.165	0.000	0.000	0.000	0.000
280	A	390	LEU	0	0.002	-0.004	24.066	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	391	CYS	0	-0.019	-0.006	26.272	0.001	0.001	0.000	0.000	0.000	0.000
282	A	392	PHE	0	0.022	0.008	23.012	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	393	THR	0	-0.040	-0.024	28.757	0.001	0.001	0.000	0.000	0.000	0.000
284	A	394	ASN	0	-0.012	-0.004	30.491	0.000	0.000	0.000	0.000	0.000	0.000
285	A	395	VAL	0	0.018	0.012	24.136	0.003	0.003	0.000	0.000	0.000	0.000
286	A	396	TYR	0	-0.067	-0.056	27.536	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	397	ALA	0	0.013	0.018	23.643	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	398	ASP	-1	-0.732	-0.817	23.697	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	399	SER	0	-0.021	-0.008	21.000	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	400	PHE	0	0.010	-0.007	21.409	0.002	0.002	0.000	0.000	0.000	0.000
291	A	401	VAL	0	0.011	0.019	19.247	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	402	ILE	0	-0.048	-0.014	18.309	0.009	0.009	0.000	0.000	0.000	0.000
293	A	403	ARG	1	0.793	0.881	19.226	0.100	0.100	0.000	0.000	0.000	0.000
294	A	404	GLY	0	0.037	0.014	16.362	0.005	0.005	0.000	0.000	0.000	0.000
295	A	405	ASP	-1	-0.773	-0.859	17.210	-0.149	-0.149	0.000	0.000	0.000	0.000
296	A	406	GLU	-1	-0.823	-0.895	19.464	-0.073	-0.073	0.000	0.000	0.000	0.000
297	A	407	VAL	0	0.020	-0.005	15.965	0.011	0.011	0.000	0.000	0.000	0.000
298	A	408	ARG	1	0.957	0.992	19.183	0.109	0.109	0.000	0.000	0.000	0.000
299	A	409	GLN	0	-0.089	-0.048	21.001	0.002	0.002	0.000	0.000	0.000	0.000
300	A	410	ILE	0	-0.029	-0.006	20.357	0.009	0.009	0.000	0.000	0.000	0.000
301	A	411	ALA	0	0.011	-0.007	21.305	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	412	PRO	0	0.024	0.018	23.777	0.000	0.000	0.000	0.000	0.000	0.000
303	A	413	GLY	0	0.009	0.001	27.218	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	414	GLN	0	-0.006	0.016	25.176	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	415	THR	0	0.049	0.006	28.666	0.003	0.003	0.000	0.000	0.000	0.000
306	A	416	GLY	0	0.021	0.008	28.393	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	417	LYS	1	0.786	0.884	27.040	0.076	0.076	0.000	0.000	0.000	0.000
308	A	418	ILE	0	0.031	-0.007	23.699	0.004	0.004	0.000	0.000	0.000	0.000
309	A	419	ALA	0	-0.024	0.010	26.954	0.003	0.003	0.000	0.000	0.000	0.000
310	A	420	ASP	-1	-0.798	-0.876	27.870	-0.025	-0.025	0.000	0.000	0.000	0.000
311	A	421	TYR	0	0.025	0.007	31.500	0.003	0.003	0.000	0.000	0.000	0.000
312	A	422	ASN	0	-0.131	-0.089	28.678	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	423	TYR	0	0.016	-0.011	26.301	0.002	0.002	0.000	0.000	0.000	0.000
314	A	424	LYS	1	0.858	0.931	28.916	0.014	0.014	0.000	0.000	0.000	0.000
315	A	425	LEU	0	0.015	0.018	22.927	0.003	0.003	0.000	0.000	0.000	0.000
316	A	426	PRO	0	0.003	0.007	27.602	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	427	ASP	-1	-0.831	-0.923	28.685	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	428	ASP	-1	-0.927	-0.956	30.772	0.010	0.010	0.000	0.000	0.000	0.000
319	A	429	PHE	0	-0.027	-0.008	23.182	0.005	0.005	0.000	0.000	0.000	0.000
320	A	430	THR	0	0.028	0.006	25.554	0.002	0.002	0.000	0.000	0.000	0.000
321	A	431	GLY	0	-0.010	0.005	23.322	0.009	0.009	0.000	0.000	0.000	0.000
322	A	433	VAL	0	0.025	0.019	17.555	0.001	0.001	0.000	0.000	0.000	0.000
323	A	434	ILE	0	-0.011	0.008	12.952	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	435	ALA	0	0.013	0.010	13.654	0.000	0.000	0.000	0.000	0.000	0.000
325	A	436	TRP	0	-0.019	-0.027	10.068	-0.024	-0.024	0.000	0.000	0.000	0.000
326	A	437	ASN	0	0.020	0.020	10.653	0.040	0.040	0.000	0.000	0.000	0.000
327	A	438	SER	0	0.027	0.003	12.293	0.004	0.004	0.000	0.000	0.000	0.000
328	A	439	ASN	0	-0.038	-0.013	13.390	0.017	0.017	0.000	0.000	0.000	0.000
329	A	440	ASN	0	0.025	-0.001	12.510	0.024	0.024	0.000	0.000	0.000	0.000
330	A	441	LEU	0	0.003	0.008	14.347	0.013	0.013	0.000	0.000	0.000	0.000
331	A	442	ASP	-1	-0.818	-0.873	18.118	-0.082	-0.082	0.000	0.000	0.000	0.000
332	A	443	SER	0	-0.044	-0.042	18.067	0.000	0.000	0.000	0.000	0.000	0.000
333	A	444	LYS	1	0.904	0.950	19.972	0.096	0.096	0.000	0.000	0.000	0.000
334	A	445	VAL	0	0.063	0.035	22.173	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	446	GLY	0	0.010	0.010	24.296	0.008	0.008	0.000	0.000	0.000	0.000
336	A	447	GLY	0	-0.007	0.013	23.668	0.005	0.005	0.000	0.000	0.000	0.000
337	A	448	ASN	0	-0.088	-0.068	22.542	0.011	0.011	0.000	0.000	0.000	0.000
338	A	449	TYR	0	0.027	-0.012	25.312	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	450	ASN	0	-0.020	0.005	26.698	0.006	0.006	0.000	0.000	0.000	0.000
340	A	451	TYR	0	-0.045	-0.033	21.655	0.006	0.006	0.000	0.000	0.000	0.000
341	A	452	LEU	0	-0.014	-0.003	26.751	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	453	TYR	0	0.070	0.018	23.367	0.000	0.000	0.000	0.000	0.000	0.000
343	A	454	ARG	1	0.828	0.911	29.128	0.034	0.034	0.000	0.000	0.000	0.000
344	A	455	LEU	0	0.005	0.003	30.669	0.000	0.000	0.000	0.000	0.000	0.000
345	A	456	PHE	0	0.007	-0.002	33.130	0.000	0.000	0.000	0.000	0.000	0.000
346	A	457	ARG	1	0.822	0.898	36.012	0.030	0.030	0.000	0.000	0.000	0.000
347	A	458	LYS	1	0.896	0.927	38.035	0.017	0.017	0.000	0.000	0.000	0.000
348	A	459	SER	0	0.010	-0.001	39.223	0.002	0.002	0.000	0.000	0.000	0.000
349	A	460	ASN	0	-0.028	-0.003	35.209	0.002	0.002	0.000	0.000	0.000	0.000
350	A	461	LEU	0	-0.076	-0.023	33.064	0.003	0.003	0.000	0.000	0.000	0.000
351	A	462	LYS	1	0.903	0.940	33.453	0.016	0.016	0.000	0.000	0.000	0.000
352	A	463	PRO	0	0.039	0.009	31.787	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	464	PHE	0	-0.031	0.002	30.024	0.003	0.003	0.000	0.000	0.000	0.000
354	A	465	GLU	-1	-0.841	-0.912	31.347	-0.010	-0.010	0.000	0.000	0.000	0.000
355	A	466	ARG	1	0.805	0.890	30.364	0.008	0.008	0.000	0.000	0.000	0.000
356	A	467	ASH	0	0.014	-0.012	34.330	0.001	0.001	0.000	0.000	0.000	0.000
357	A	468	ILE	0	-0.009	-0.013	33.752	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	469	SER	0	-0.001	-0.001	35.682	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	470	THR	0	0.029	0.007	36.934	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	471	GLU	-1	-0.766	-0.839	38.793	-0.020	-0.020	0.000	0.000	0.000	0.000
361	A	472	ILE	0	0.059	0.038	40.335	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	473	TYR	0	0.015	0.018	40.299	0.001	0.001	0.000	0.000	0.000	0.000
363	A	489	TYR	0	0.043	0.028	36.347	0.000	0.000	0.000	0.000	0.000	0.000
364	A	490	PHE	0	0.022	-0.004	36.592	0.001	0.001	0.000	0.000	0.000	0.000
365	A	491	PRO	0	-0.029	-0.002	36.318	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	492	LEU	0	-0.042	-0.016	32.987	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	493	GLN	0	0.008	0.005	31.648	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	494	SER	0	0.011	0.003	28.041	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	495	TYR	0	-0.035	-0.025	24.038	0.000	0.000	0.000	0.000	0.000	0.000
370	A	496	GLY	0	0.056	0.035	25.014	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	497	PHE	0	0.025	0.004	20.537	-0.008	-0.008	0.000	0.000	0.000	0.000
372	A	498	GLN	0	0.045	0.045	21.519	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	499	PRO	0	-0.006	-0.002	17.794	-0.009	-0.009	0.000	0.000	0.000	0.000
374	A	500	THR	0	0.018	-0.007	17.985	-0.016	-0.016	0.000	0.000	0.000	0.000
375	A	501	ASN	0	-0.043	-0.003	20.292	0.011	0.011	0.000	0.000	0.000	0.000
376	A	502	GLY	0	0.062	0.035	19.023	-0.015	-0.015	0.000	0.000	0.000	0.000
377	A	503	VAL	0	0.059	0.010	13.439	0.010	0.010	0.000	0.000	0.000	0.000
378	A	504	GLY	0	0.035	0.023	16.194	0.001	0.001	0.000	0.000	0.000	0.000
379	A	505	TYR	0	-0.077	-0.054	18.402	0.021	0.021	0.000	0.000	0.000	0.000
380	A	506	GLN	0	0.008	0.024	14.228	-0.007	-0.007	0.000	0.000	0.000	0.000
381	A	507	PRO	0	-0.022	-0.003	16.992	0.005	0.005	0.000	0.000	0.000	0.000
382	A	508	TYR	0	0.010	-0.012	11.335	-0.039	-0.039	0.000	0.000	0.000	0.000
383	A	509	ARG	1	0.973	1.018	13.077	0.131	0.131	0.000	0.000	0.000	0.000
384	A	510	VAL	0	-0.011	-0.018	15.796	-0.013	-0.013	0.000	0.000	0.000	0.000
385	A	511	VAL	0	-0.003	-0.009	17.496	0.007	0.007	0.000	0.000	0.000	0.000
386	A	512	VAL	0	-0.004	0.002	18.553	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	513	LEU	0	0.004	0.005	18.978	0.006	0.006	0.000	0.000	0.000	0.000
388	A	514	SER	0	0.011	-0.003	22.394	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	515	PHE	0	0.011	0.001	21.067	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	516	GLU	-1	-0.769	-0.856	26.578	0.027	0.027	0.000	0.000	0.000	0.000
391	A	517	LEU	0	0.003	0.008	30.307	0.005	0.005	0.000	0.000	0.000	0.000
392	A	518	LEU	0	-0.024	0.004	32.506	0.000	0.000	0.000	0.000	0.000	0.000
393	A	519	HIS	0	0.034	-0.003	35.861	0.001	0.001	0.000	0.000	0.000	0.000
394	A	520	ALA	0	-0.021	0.014	35.299	0.000	0.000	0.000	0.000	0.000	0.000
395	A	521	PRO	0	0.019	0.001	36.161	0.002	0.002	0.000	0.000	0.000	0.000
396	A	522	ALA	0	0.070	0.026	32.574	0.001	0.001	0.000	0.000	0.000	0.000
397	A	523	THR	0	-0.059	-0.021	31.166	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	524	VAL	0	0.068	0.026	25.707	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	525	CYS	0	-0.045	-0.007	23.834	0.000	0.000	0.000	0.000	0.000	0.000
400	A	526	GLY	0	0.030	0.014	23.422	0.013	0.013	0.000	0.000	0.000	0.000
401	A	527	PRO	0	-0.056	-0.017	22.661	-0.011	-0.011	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(D:2:ILE )