FMO DATABASE

FMODB ID: Z6NKN

Calculation Name: 4F11-A-Xray372

Preferred Name: GABA-B receptor 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4F11

Chain ID: A

ChEMBL ID: CHEMBL5034

UniProt ID: O75899

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	420
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7697092.239854
FMO2-HF: Nuclear repulsion	7528373.422732
FMO2-HF: Total energy	-168718.817123
FMO2-MP2: Total energy	-169210.479761

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:52:SER)

Summations of interaction energy for fragment #1(A:52:SER)

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.
1.308	2.425	-0.011	-0.423	-0.683	0.001

Interaction energy analysis for fragmet #1(A:52:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.021

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	54	PRO	0	-0.015	-0.001	3.828	0.453	1.570	-0.011	-0.423	-0.683	0.001
4	A	55	PRO	0	0.030	0.012	6.271	0.478	0.478	0.000	0.000	0.000	0.000
5	A	56	LEU	0	-0.019	-0.013	8.712	-0.181	-0.181	0.000	0.000	0.000	0.000
6	A	57	SER	0	-0.007	-0.029	12.357	0.068	0.068	0.000	0.000	0.000	0.000
7	A	58	ILE	0	-0.047	-0.017	14.164	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	59	MET	0	-0.003	0.007	17.751	0.046	0.046	0.000	0.000	0.000	0.000
9	A	60	GLY	0	0.030	0.017	20.527	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	61	LEU	0	0.014	0.003	22.401	0.003	0.003	0.000	0.000	0.000	0.000
11	A	62	MET	0	-0.004	-0.008	24.726	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	63	PRO	0	-0.042	0.011	28.526	0.005	0.005	0.000	0.000	0.000	0.000
13	A	64	LEU	0	-0.009	-0.022	25.164	0.006	0.006	0.000	0.000	0.000	0.000
14	A	65	THR	0	0.053	0.029	29.517	0.010	0.010	0.000	0.000	0.000	0.000
15	A	66	LYS	1	0.910	0.928	31.853	-0.184	-0.184	0.000	0.000	0.000	0.000
16	A	67	GLU	-1	-0.942	-0.953	34.786	0.113	0.113	0.000	0.000	0.000	0.000
17	A	68	VAL	0	0.013	0.015	35.229	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	69	ALA	0	0.031	0.020	36.609	0.006	0.006	0.000	0.000	0.000	0.000
19	A	70	LYS	1	0.998	0.969	35.873	-0.069	-0.069	0.000	0.000	0.000	0.000
20	A	71	GLY	0	0.023	0.027	32.841	0.004	0.004	0.000	0.000	0.000	0.000
21	A	72	SER	0	-0.058	-0.033	32.267	0.012	0.012	0.000	0.000	0.000	0.000
22	A	73	ILE	0	0.006	0.006	32.008	0.007	0.007	0.000	0.000	0.000	0.000
23	A	74	GLY	0	0.032	0.019	29.145	0.006	0.006	0.000	0.000	0.000	0.000
24	A	75	ARG	1	0.935	0.958	28.176	-0.148	-0.148	0.000	0.000	0.000	0.000
25	A	76	GLY	0	0.033	0.026	29.283	0.012	0.012	0.000	0.000	0.000	0.000
26	A	77	VAL	0	-0.040	-0.028	27.138	0.003	0.003	0.000	0.000	0.000	0.000
27	A	78	LEU	0	0.019	0.012	23.280	0.005	0.005	0.000	0.000	0.000	0.000
28	A	79	PRO	0	0.037	0.028	24.178	0.024	0.024	0.000	0.000	0.000	0.000
29	A	80	ALA	0	0.002	0.006	25.221	0.014	0.014	0.000	0.000	0.000	0.000
30	A	81	VAL	0	-0.011	-0.014	21.187	0.003	0.003	0.000	0.000	0.000	0.000
31	A	82	GLU	-1	-0.935	-0.976	20.180	0.398	0.398	0.000	0.000	0.000	0.000
32	A	83	LEU	0	0.007	0.018	20.510	0.035	0.035	0.000	0.000	0.000	0.000
33	A	84	ALA	0	0.002	0.008	21.738	0.011	0.011	0.000	0.000	0.000	0.000
34	A	85	ILE	0	-0.019	-0.024	15.870	0.013	0.013	0.000	0.000	0.000	0.000
35	A	86	GLU	-1	-0.933	-0.969	16.752	0.527	0.527	0.000	0.000	0.000	0.000
36	A	87	GLN	0	-0.070	-0.037	17.106	0.046	0.046	0.000	0.000	0.000	0.000
37	A	88	ILE	0	0.007	-0.005	15.583	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	89	ARG	1	0.893	0.931	11.566	-0.927	-0.927	0.000	0.000	0.000	0.000
39	A	90	ASN	0	-0.022	-0.001	13.268	0.128	0.128	0.000	0.000	0.000	0.000
40	A	91	GLU	-1	-0.890	-0.949	15.320	0.227	0.227	0.000	0.000	0.000	0.000
41	A	92	SER	0	-0.038	-0.014	11.617	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	93	LEU	0	-0.025	-0.014	13.337	-0.119	-0.119	0.000	0.000	0.000	0.000
43	A	94	LEU	0	-0.017	-0.002	13.028	-0.062	-0.062	0.000	0.000	0.000	0.000
44	A	95	ARG	1	0.931	0.999	10.278	-0.172	-0.172	0.000	0.000	0.000	0.000
45	A	96	PRO	0	-0.019	-0.017	7.659	0.008	0.008	0.000	0.000	0.000	0.000
46	A	97	TYR	0	0.040	-0.008	7.293	-0.270	-0.270	0.000	0.000	0.000	0.000
47	A	98	PHE	0	-0.015	-0.005	6.142	0.348	0.348	0.000	0.000	0.000	0.000
48	A	99	LEU	0	0.040	0.018	10.180	-0.124	-0.124	0.000	0.000	0.000	0.000
49	A	100	ASP	-1	-0.851	-0.898	10.675	0.642	0.642	0.000	0.000	0.000	0.000
50	A	101	LEU	0	0.006	0.010	12.723	-0.095	-0.095	0.000	0.000	0.000	0.000
51	A	102	ARG	1	0.918	0.974	12.350	-0.320	-0.320	0.000	0.000	0.000	0.000
52	A	103	LEU	0	-0.010	-0.009	17.590	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	104	TYR	0	-0.025	-0.043	18.537	0.014	0.014	0.000	0.000	0.000	0.000
54	A	105	ASP	-1	-0.709	-0.867	23.986	0.138	0.138	0.000	0.000	0.000	0.000
55	A	106	THR	0	-0.023	-0.025	27.577	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	107	GLU	-1	-0.907	-0.971	30.343	0.098	0.098	0.000	0.000	0.000	0.000
57	A	108	CYS	0	-0.175	-0.090	32.903	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	109	ASP	-1	-0.762	-0.893	34.359	0.056	0.056	0.000	0.000	0.000	0.000
59	A	110	ASN	0	0.052	0.043	34.582	0.004	0.004	0.000	0.000	0.000	0.000
60	A	111	ALA	0	0.012	0.013	34.906	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	112	LYS	1	0.950	0.979	32.363	-0.083	-0.083	0.000	0.000	0.000	0.000
62	A	113	GLY	0	0.041	0.016	30.728	0.006	0.006	0.000	0.000	0.000	0.000
63	A	114	LEU	0	0.006	0.012	29.795	0.000	0.000	0.000	0.000	0.000	0.000
64	A	115	LYS	1	0.942	0.977	29.735	-0.072	-0.072	0.000	0.000	0.000	0.000
65	A	116	ALA	0	0.011	0.010	26.743	0.000	0.000	0.000	0.000	0.000	0.000
66	A	117	PHE	0	0.005	-0.003	25.421	0.006	0.006	0.000	0.000	0.000	0.000
67	A	118	TYR	0	0.003	-0.023	25.228	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	119	ASP	-1	-0.901	-0.958	24.749	0.057	0.057	0.000	0.000	0.000	0.000
69	A	120	ALA	0	-0.026	-0.008	21.437	0.002	0.002	0.000	0.000	0.000	0.000
70	A	121	ILE	0	-0.049	-0.019	20.556	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	122	LYS	1	0.884	0.948	21.513	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	123	TYR	0	-0.037	-0.027	20.685	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	124	GLY	0	-0.008	0.024	17.771	0.031	0.031	0.000	0.000	0.000	0.000
74	A	125	PRO	0	-0.030	-0.014	13.212	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	126	ASN	0	0.052	0.017	14.652	0.024	0.024	0.000	0.000	0.000	0.000
76	A	127	HIS	0	0.001	0.031	15.434	0.037	0.037	0.000	0.000	0.000	0.000
77	A	128	LEU	0	0.022	0.008	14.625	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	129	MET	0	-0.014	-0.013	18.643	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	130	VAL	0	0.005	0.009	20.916	0.023	0.023	0.000	0.000	0.000	0.000
80	A	131	PHE	0	-0.001	-0.005	22.327	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	132	GLY	0	0.022	0.019	24.107	0.017	0.017	0.000	0.000	0.000	0.000
82	A	133	GLY	0	0.008	0.009	27.239	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	134	VAL	0	0.011	0.001	30.431	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	136	PRO	0	0.055	0.028	35.694	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	137	SER	0	-0.008	-0.021	37.878	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	138	VAL	0	0.020	0.021	32.380	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	139	THR	0	-0.021	-0.035	31.952	0.000	0.000	0.000	0.000	0.000	0.000
88	A	140	SER	0	-0.006	0.003	33.635	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	141	ILE	0	0.011	0.011	34.532	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	142	ILE	0	-0.026	-0.005	28.806	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	143	ALA	0	0.015	-0.013	31.438	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	144	GLU	-1	-0.953	-0.970	32.465	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	145	SER	0	-0.082	-0.031	31.283	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	146	LEU	0	-0.023	0.001	27.359	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	147	GLN	0	0.026	0.007	28.570	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	148	GLY	0	-0.017	-0.006	29.910	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	149	TRP	0	-0.007	-0.011	25.201	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	150	ASN	0	-0.061	-0.021	24.661	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	151	LEU	0	-0.009	0.004	21.676	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	152	VAL	0	0.035	0.024	24.517	0.010	0.010	0.000	0.000	0.000	0.000
101	A	153	GLN	0	0.015	-0.005	24.790	0.002	0.002	0.000	0.000	0.000	0.000
102	A	154	LEU	0	-0.009	0.005	25.214	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	155	SER	0	-0.023	-0.015	26.939	0.017	0.017	0.000	0.000	0.000	0.000
104	A	156	PHE	0	0.015	-0.005	26.416	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	157	ALA	0	-0.012	-0.031	30.675	0.003	0.003	0.000	0.000	0.000	0.000
106	A	158	ALA	0	0.008	0.028	33.343	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	159	THR	0	0.019	0.020	35.316	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	160	THR	0	-0.017	0.004	38.509	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	161	PRO	0	0.067	0.037	39.788	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	162	VAL	0	0.057	0.033	40.708	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	163	LEU	0	-0.060	-0.033	35.065	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	164	ALA	0	0.000	0.002	37.452	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	165	ASP	-1	-0.824	-0.906	39.733	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	166	LYS	1	0.795	0.914	34.796	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	167	LYS	1	0.908	0.951	37.981	0.012	0.012	0.000	0.000	0.000	0.000
116	A	168	LYS	1	0.953	0.995	38.928	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	169	TYR	0	-0.025	-0.016	34.950	0.000	0.000	0.000	0.000	0.000	0.000
118	A	170	PRO	0	0.011	0.012	33.719	0.003	0.003	0.000	0.000	0.000	0.000
119	A	171	TYR	0	-0.010	-0.021	27.417	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	172	PHE	0	0.012	0.011	29.457	0.006	0.006	0.000	0.000	0.000	0.000
121	A	173	PHE	0	0.016	0.010	29.192	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	174	ARG	1	0.743	0.826	30.753	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	175	THR	0	0.013	0.004	29.022	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	176	VAL	0	-0.010	0.012	31.969	0.001	0.001	0.000	0.000	0.000	0.000
125	A	177	PRO	0	-0.006	-0.002	34.970	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	178	SER	0	-0.009	-0.002	38.432	0.004	0.004	0.000	0.000	0.000	0.000
127	A	179	ASP	-1	-0.813	-0.934	40.066	0.043	0.043	0.000	0.000	0.000	0.000
128	A	180	ASN	0	0.031	0.008	43.292	0.000	0.000	0.000	0.000	0.000	0.000
129	A	181	ALA	0	-0.064	-0.018	41.688	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	182	VAL	0	0.022	0.009	43.837	0.000	0.000	0.000	0.000	0.000	0.000
131	A	183	ASN	0	-0.012	-0.011	46.902	0.001	0.001	0.000	0.000	0.000	0.000
132	A	184	PRO	0	-0.001	-0.003	45.862	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	185	ALA	0	0.009	0.012	46.923	0.000	0.000	0.000	0.000	0.000	0.000
134	A	186	ILE	0	0.010	-0.001	48.881	0.000	0.000	0.000	0.000	0.000	0.000
135	A	187	LEU	0	0.016	0.019	51.881	0.000	0.000	0.000	0.000	0.000	0.000
136	A	188	LYS	1	0.948	0.976	51.211	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	189	LEU	0	-0.007	-0.002	53.266	0.000	0.000	0.000	0.000	0.000	0.000
138	A	190	LEU	0	-0.014	-0.010	54.831	0.000	0.000	0.000	0.000	0.000	0.000
139	A	191	LYS	1	0.904	0.950	56.086	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	192	HIS	0	-0.084	-0.020	56.114	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	193	TYR	0	-0.003	-0.016	57.306	0.000	0.000	0.000	0.000	0.000	0.000
142	A	194	GLN	0	-0.071	-0.030	60.824	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	195	TRP	0	-0.028	-0.026	58.433	0.000	0.000	0.000	0.000	0.000	0.000
144	A	196	LYS	1	0.942	0.959	61.207	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	197	ARG	1	0.856	0.927	63.464	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	198	VAL	0	-0.011	-0.005	58.970	0.001	0.001	0.000	0.000	0.000	0.000
147	A	199	GLY	0	0.057	0.033	62.105	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	200	THR	0	-0.063	-0.025	57.427	0.001	0.001	0.000	0.000	0.000	0.000
149	A	201	LEU	0	0.042	0.018	58.073	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	202	THR	0	-0.025	-0.018	53.655	0.002	0.002	0.000	0.000	0.000	0.000
151	A	203	GLN	0	0.012	0.015	53.186	0.000	0.000	0.000	0.000	0.000	0.000
152	A	204	ASP	-1	-0.876	-0.949	53.937	0.018	0.018	0.000	0.000	0.000	0.000
153	A	205	VAL	0	-0.056	-0.044	48.937	0.001	0.001	0.000	0.000	0.000	0.000
154	A	206	GLN	0	-0.013	0.000	45.100	0.002	0.002	0.000	0.000	0.000	0.000
155	A	207	ARG	1	0.900	0.956	42.928	-0.047	-0.047	0.000	0.000	0.000	0.000
156	A	208	PHE	0	0.066	0.023	46.930	0.001	0.001	0.000	0.000	0.000	0.000
157	A	209	SER	0	0.010	0.006	49.982	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	210	GLU	-1	-0.888	-0.969	45.144	0.015	0.015	0.000	0.000	0.000	0.000
159	A	211	VAL	0	0.009	0.022	46.489	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	212	ARG	1	0.893	0.933	48.751	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	213	ASN	0	-0.047	-0.033	50.064	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	214	ASP	-1	-0.877	-0.937	47.183	0.012	0.012	0.000	0.000	0.000	0.000
163	A	215	LEU	0	0.002	0.002	49.605	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	216	THR	0	-0.005	-0.009	52.266	0.000	0.000	0.000	0.000	0.000	0.000
165	A	217	GLY	0	-0.019	0.000	51.347	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	218	VAL	0	-0.033	-0.019	48.960	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	219	LEU	0	-0.032	-0.015	51.764	0.000	0.000	0.000	0.000	0.000	0.000
168	A	220	TYR	0	-0.001	0.016	52.422	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	221	GLY	0	-0.013	-0.008	56.309	0.000	0.000	0.000	0.000	0.000	0.000
170	A	222	GLU	-1	-0.904	-0.961	54.461	0.007	0.007	0.000	0.000	0.000	0.000
171	A	223	ASP	-1	-0.949	-0.958	58.586	0.007	0.007	0.000	0.000	0.000	0.000
172	A	224	ILE	0	-0.063	-0.058	57.707	0.001	0.001	0.000	0.000	0.000	0.000
173	A	225	GLU	-1	-0.917	-0.944	60.915	0.008	0.008	0.000	0.000	0.000	0.000
174	A	226	ILE	0	-0.049	-0.040	57.664	0.001	0.001	0.000	0.000	0.000	0.000
175	A	227	SER	0	0.005	0.003	62.037	0.000	0.000	0.000	0.000	0.000	0.000
176	A	228	ASP	-1	-0.829	-0.920	63.910	0.014	0.014	0.000	0.000	0.000	0.000
177	A	229	THR	0	-0.105	-0.047	59.487	0.001	0.001	0.000	0.000	0.000	0.000
178	A	230	GLU	-1	-0.859	-0.919	61.335	0.014	0.014	0.000	0.000	0.000	0.000
179	A	231	SER	0	0.012	-0.003	58.233	0.001	0.001	0.000	0.000	0.000	0.000
180	A	232	PHE	0	-0.021	0.008	57.153	0.000	0.000	0.000	0.000	0.000	0.000
181	A	233	SER	0	0.034	0.033	57.583	0.001	0.001	0.000	0.000	0.000	0.000
182	A	234	ASN	0	-0.003	-0.025	57.570	0.003	0.003	0.000	0.000	0.000	0.000
183	A	235	ASP	-1	-0.927	-0.977	59.959	0.025	0.025	0.000	0.000	0.000	0.000
184	A	236	PRO	0	0.021	0.020	60.561	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	237	CYS	0	0.076	0.017	62.550	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	238	THR	0	0.001	0.007	66.168	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	239	SER	0	-0.017	-0.037	62.874	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	240	VAL	0	0.008	0.009	63.419	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	241	LYS	1	0.979	0.991	65.766	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	242	LYS	1	0.863	0.939	67.288	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	243	LEU	0	0.049	0.031	62.667	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	244	LYS	1	0.941	0.977	67.302	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	245	GLY	0	-0.061	-0.021	70.084	0.000	0.000	0.000	0.000	0.000	0.000
194	A	246	ASN	0	-0.049	-0.027	68.797	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	247	ASP	-1	-0.812	-0.922	70.422	0.014	0.014	0.000	0.000	0.000	0.000
196	A	248	VAL	0	0.000	0.030	64.084	0.000	0.000	0.000	0.000	0.000	0.000
197	A	249	ARG	1	0.782	0.903	66.313	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	250	ILE	0	0.012	0.010	60.072	0.001	0.001	0.000	0.000	0.000	0.000
199	A	251	ILE	0	-0.010	-0.002	59.520	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	252	LEU	0	-0.010	-0.010	55.256	0.002	0.002	0.000	0.000	0.000	0.000
201	A	253	GLY	0	-0.008	-0.014	55.836	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	254	GLN	0	0.013	-0.014	49.258	0.003	0.003	0.000	0.000	0.000	0.000
203	A	255	PHE	0	0.056	0.021	52.364	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	256	ASP	-1	-0.817	-0.893	50.203	0.041	0.041	0.000	0.000	0.000	0.000
205	A	257	GLN	0	0.084	0.022	49.507	0.000	0.000	0.000	0.000	0.000	0.000
206	A	258	ASN	0	-0.029	-0.012	52.229	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	259	MET	0	-0.038	-0.021	54.479	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	260	ALA	0	0.033	0.029	54.473	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	261	ALA	0	0.021	0.017	56.471	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	262	LYS	1	0.899	0.950	58.815	-0.033	-0.033	0.000	0.000	0.000	0.000
211	A	263	VAL	0	0.022	0.014	58.315	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	264	PHE	0	0.038	0.009	57.077	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	265	CYS	0	-0.095	-0.020	62.071	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	267	ALA	0	0.040	0.023	64.009	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	268	TYR	0	-0.010	-0.002	66.029	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	269	GLU	-1	-0.931	-0.966	67.980	0.025	0.025	0.000	0.000	0.000	0.000
217	A	270	GLU	-1	-0.959	-0.984	68.888	0.019	0.019	0.000	0.000	0.000	0.000
218	A	271	ASN	0	-0.092	-0.059	70.515	0.000	0.000	0.000	0.000	0.000	0.000
219	A	272	MET	0	-0.029	0.014	65.533	0.000	0.000	0.000	0.000	0.000	0.000
220	A	273	TYR	0	-0.003	0.001	65.506	0.001	0.001	0.000	0.000	0.000	0.000
221	A	274	GLY	0	0.036	0.024	65.904	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	275	SER	0	-0.002	-0.015	66.550	0.000	0.000	0.000	0.000	0.000	0.000
223	A	276	LYS	1	0.950	0.985	68.094	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	277	TYR	0	-0.013	0.000	64.964	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	278	GLN	0	-0.015	-0.008	58.855	0.001	0.001	0.000	0.000	0.000	0.000
226	A	279	TRP	0	-0.016	-0.011	58.706	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	280	ILE	0	0.010	0.006	53.610	0.002	0.002	0.000	0.000	0.000	0.000
228	A	281	ILE	0	0.010	0.005	53.071	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	282	PRO	0	-0.029	-0.022	48.553	0.001	0.001	0.000	0.000	0.000	0.000
230	A	283	GLY	0	0.042	0.016	48.101	0.000	0.000	0.000	0.000	0.000	0.000
231	A	284	TRP	0	-0.100	-0.041	44.182	0.004	0.004	0.000	0.000	0.000	0.000
232	A	285	TYR	0	-0.040	-0.039	45.650	0.002	0.002	0.000	0.000	0.000	0.000
233	A	286	GLU	-1	-0.901	-0.955	44.642	0.077	0.077	0.000	0.000	0.000	0.000
234	A	287	PRO	0	-0.020	-0.026	46.401	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	288	SER	0	-0.002	0.014	49.338	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	289	TRP	0	0.017	0.004	51.105	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	290	TRP	0	0.048	0.008	52.767	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	291	GLU	-1	-0.991	-0.998	54.992	0.056	0.056	0.000	0.000	0.000	0.000
239	A	292	GLN	0	0.018	0.008	49.543	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	293	VAL	0	0.029	0.052	55.371	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	294	HIS	0	-0.099	-0.041	58.205	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	295	THR	0	-0.057	-0.030	56.020	0.000	0.000	0.000	0.000	0.000	0.000
243	A	296	GLU	-1	-0.914	-0.952	52.232	0.059	0.059	0.000	0.000	0.000	0.000
244	A	297	ALA	0	-0.058	-0.043	56.454	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	298	ASN	0	-0.096	-0.074	59.783	0.000	0.000	0.000	0.000	0.000	0.000
246	A	299	SER	0	0.015	0.062	60.758	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	300	SER	0	0.007	-0.021	61.552	0.001	0.001	0.000	0.000	0.000	0.000
248	A	301	ARG	1	0.979	0.962	63.435	-0.025	-0.025	0.000	0.000	0.000	0.000
249	A	303	LEU	0	0.026	0.000	65.986	0.001	0.001	0.000	0.000	0.000	0.000
250	A	304	ARG	1	1.053	1.017	60.455	-0.046	-0.046	0.000	0.000	0.000	0.000
251	A	305	LYS	1	0.958	0.977	63.674	-0.030	-0.030	0.000	0.000	0.000	0.000
252	A	306	ASN	0	-0.013	-0.003	66.185	0.000	0.000	0.000	0.000	0.000	0.000
253	A	307	LEU	0	0.029	0.022	59.855	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	308	LEU	0	0.006	-0.010	59.662	0.000	0.000	0.000	0.000	0.000	0.000
255	A	309	ALA	0	-0.041	-0.011	62.692	0.000	0.000	0.000	0.000	0.000	0.000
256	A	310	ALA	0	-0.009	-0.003	63.900	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	311	MET	0	-0.077	-0.018	56.677	0.000	0.000	0.000	0.000	0.000	0.000
258	A	312	GLU	-1	-0.774	-0.873	59.802	0.039	0.039	0.000	0.000	0.000	0.000
259	A	313	GLY	0	0.039	0.021	59.861	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	314	TYR	0	-0.090	-0.055	52.816	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	315	ILE	0	0.016	-0.001	53.226	0.002	0.002	0.000	0.000	0.000	0.000
262	A	316	GLY	0	0.010	0.016	51.052	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	317	VAL	0	-0.019	-0.009	47.468	0.001	0.001	0.000	0.000	0.000	0.000
264	A	318	ASP	-1	-0.850	-0.931	43.199	0.060	0.060	0.000	0.000	0.000	0.000
265	A	319	PHE	0	-0.010	-0.001	37.825	0.001	0.001	0.000	0.000	0.000	0.000
266	A	320	GLU	-1	-0.808	-0.906	40.504	0.069	0.069	0.000	0.000	0.000	0.000
267	A	321	PRO	0	-0.092	-0.028	37.470	0.002	0.002	0.000	0.000	0.000	0.000
268	A	322	LEU	0	-0.018	-0.017	33.700	0.008	0.008	0.000	0.000	0.000	0.000
269	A	323	SER	0	0.057	0.039	36.577	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	324	SER	0	0.016	-0.002	38.408	0.006	0.006	0.000	0.000	0.000	0.000
271	A	325	LYS	1	0.919	0.969	38.958	-0.053	-0.053	0.000	0.000	0.000	0.000
272	A	326	GLN	0	-0.022	-0.019	38.330	0.008	0.008	0.000	0.000	0.000	0.000
273	A	327	ILE	0	-0.008	-0.003	35.248	0.003	0.003	0.000	0.000	0.000	0.000
274	A	328	LYS	1	0.949	0.965	31.657	-0.084	-0.084	0.000	0.000	0.000	0.000
275	A	329	THR	0	-0.016	-0.008	29.725	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	330	ILE	0	-0.004	-0.005	24.969	0.001	0.001	0.000	0.000	0.000	0.000
277	A	331	SER	0	-0.025	0.003	24.768	0.005	0.005	0.000	0.000	0.000	0.000
278	A	332	GLY	0	0.037	0.027	25.550	0.015	0.015	0.000	0.000	0.000	0.000
279	A	333	LYS	1	0.830	0.908	25.479	-0.237	-0.237	0.000	0.000	0.000	0.000
280	A	334	THR	0	0.029	0.018	30.294	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	335	PRO	0	0.061	0.026	32.923	0.012	0.012	0.000	0.000	0.000	0.000
282	A	336	GLN	0	0.055	0.028	34.544	0.008	0.008	0.000	0.000	0.000	0.000
283	A	337	GLN	0	-0.039	-0.028	31.932	0.006	0.006	0.000	0.000	0.000	0.000
284	A	338	TYR	0	0.041	0.000	28.006	0.013	0.013	0.000	0.000	0.000	0.000
285	A	339	GLU	-1	-0.934	-0.960	31.118	0.127	0.127	0.000	0.000	0.000	0.000
286	A	340	ARG	1	0.921	0.946	33.667	-0.125	-0.125	0.000	0.000	0.000	0.000
287	A	341	GLU	-1	-0.841	-0.901	26.137	0.254	0.254	0.000	0.000	0.000	0.000
288	A	342	TYR	0	0.004	-0.012	29.225	0.012	0.012	0.000	0.000	0.000	0.000
289	A	343	ASN	0	-0.052	-0.052	30.444	0.008	0.008	0.000	0.000	0.000	0.000
290	A	344	ASN	0	-0.011	-0.004	30.388	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	345	LYS	1	0.910	0.970	22.740	-0.377	-0.377	0.000	0.000	0.000	0.000
292	A	346	ARG	1	0.917	0.990	28.784	-0.147	-0.147	0.000	0.000	0.000	0.000
293	A	347	SER	0	0.060	0.021	30.984	0.003	0.003	0.000	0.000	0.000	0.000
294	A	348	GLY	0	-0.033	-0.013	33.213	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	349	VAL	0	-0.032	-0.005	30.477	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	350	GLY	0	-0.010	0.005	33.671	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	351	PRO	0	-0.039	-0.024	33.924	0.010	0.010	0.000	0.000	0.000	0.000
298	A	352	SER	0	0.038	0.019	32.889	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	353	LYS	1	0.973	0.990	34.588	-0.071	-0.071	0.000	0.000	0.000	0.000
300	A	354	PHE	0	0.050	0.011	32.703	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	355	HIS	0	0.028	0.034	30.387	0.011	0.011	0.000	0.000	0.000	0.000
302	A	356	GLY	0	0.073	0.034	29.587	0.010	0.010	0.000	0.000	0.000	0.000
303	A	357	TYR	0	-0.002	-0.027	30.280	0.000	0.000	0.000	0.000	0.000	0.000
304	A	358	ALA	0	-0.035	-0.011	26.822	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	359	TYR	0	0.000	-0.005	25.006	0.014	0.014	0.000	0.000	0.000	0.000
306	A	360	ASP	-1	-0.725	-0.865	25.435	0.114	0.114	0.000	0.000	0.000	0.000
307	A	361	GLY	0	0.012	0.003	26.104	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	362	ILE	0	0.007	0.009	19.923	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	363	TRP	0	0.019	0.009	21.372	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	364	VAL	0	-0.034	-0.010	23.287	-0.019	-0.019	0.000	0.000	0.000	0.000
311	A	365	ILE	0	0.014	0.009	19.013	-0.023	-0.023	0.000	0.000	0.000	0.000
312	A	366	ALA	0	0.000	0.001	18.625	-0.026	-0.026	0.000	0.000	0.000	0.000
313	A	367	LYS	1	0.904	0.945	19.461	-0.082	-0.082	0.000	0.000	0.000	0.000
314	A	368	THR	0	-0.008	-0.001	22.190	-0.029	-0.029	0.000	0.000	0.000	0.000
315	A	369	LEU	0	0.008	-0.008	16.056	-0.032	-0.032	0.000	0.000	0.000	0.000
316	A	370	GLN	0	-0.005	-0.003	17.812	-0.050	-0.050	0.000	0.000	0.000	0.000
317	A	371	ARG	1	1.018	1.017	19.277	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	372	ALA	0	-0.012	-0.004	19.520	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	373	MET	0	-0.038	-0.024	13.529	-0.042	-0.042	0.000	0.000	0.000	0.000
320	A	374	GLU	-1	-0.927	-0.954	18.644	-0.147	-0.147	0.000	0.000	0.000	0.000
321	A	375	THR	0	-0.013	-0.007	21.690	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	376	LEU	0	-0.049	-0.019	17.808	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	377	HIS	0	-0.009	0.003	18.584	-0.046	-0.046	0.000	0.000	0.000	0.000
324	A	378	ALA	0	0.003	0.009	20.634	0.000	0.000	0.000	0.000	0.000	0.000
325	A	379	SER	0	-0.073	-0.034	22.780	0.013	0.013	0.000	0.000	0.000	0.000
326	A	380	SER	0	0.010	-0.016	24.591	-0.021	-0.021	0.000	0.000	0.000	0.000
327	A	381	ARG	1	0.947	0.963	21.819	0.306	0.306	0.000	0.000	0.000	0.000
328	A	382	HIS	1	0.881	0.964	19.134	0.375	0.375	0.000	0.000	0.000	0.000
329	A	383	GLN	0	-0.006	-0.001	18.058	-0.069	-0.069	0.000	0.000	0.000	0.000
330	A	384	ARG	1	0.891	0.949	10.552	1.223	1.223	0.000	0.000	0.000	0.000
331	A	385	ILE	0	0.066	0.027	13.467	0.007	0.007	0.000	0.000	0.000	0.000
332	A	386	GLN	0	-0.038	-0.032	7.579	0.200	0.200	0.000	0.000	0.000	0.000
333	A	387	ASP	-1	-0.812	-0.896	11.604	-0.893	-0.893	0.000	0.000	0.000	0.000
334	A	388	PHE	0	-0.084	-0.027	14.370	0.065	0.065	0.000	0.000	0.000	0.000
335	A	389	ASN	0	-0.002	-0.010	15.285	-0.046	-0.046	0.000	0.000	0.000	0.000
336	A	390	TYR	0	-0.015	-0.009	16.725	0.040	0.040	0.000	0.000	0.000	0.000
337	A	391	THR	0	0.014	-0.004	18.926	-0.043	-0.043	0.000	0.000	0.000	0.000
338	A	392	ASP	-1	-0.835	-0.910	20.605	-0.217	-0.217	0.000	0.000	0.000	0.000
339	A	393	HIS	0	0.044	0.008	23.329	0.012	0.012	0.000	0.000	0.000	0.000
340	A	394	THR	0	-0.035	-0.027	23.811	0.017	0.017	0.000	0.000	0.000	0.000
341	A	395	LEU	0	-0.003	0.006	17.926	0.011	0.011	0.000	0.000	0.000	0.000
342	A	396	GLY	0	0.071	0.031	22.390	0.016	0.016	0.000	0.000	0.000	0.000
343	A	397	ARG	1	0.887	0.953	24.755	0.108	0.108	0.000	0.000	0.000	0.000
344	A	398	ILE	0	-0.002	0.011	22.663	0.011	0.011	0.000	0.000	0.000	0.000
345	A	399	ILE	0	0.002	0.004	19.902	0.013	0.013	0.000	0.000	0.000	0.000
346	A	400	LEU	0	-0.015	-0.008	23.923	0.018	0.018	0.000	0.000	0.000	0.000
347	A	401	ASN	0	-0.036	-0.034	27.548	0.020	0.020	0.000	0.000	0.000	0.000
348	A	402	ALA	0	0.031	0.024	24.320	0.009	0.009	0.000	0.000	0.000	0.000
349	A	403	MET	0	-0.022	0.001	24.613	0.016	0.016	0.000	0.000	0.000	0.000
350	A	404	ASN	0	-0.035	-0.013	27.300	0.019	0.019	0.000	0.000	0.000	0.000
351	A	405	GLU	-1	-0.942	-0.959	28.692	-0.067	-0.067	0.000	0.000	0.000	0.000
352	A	406	THR	0	-0.117	-0.066	27.996	0.007	0.007	0.000	0.000	0.000	0.000
353	A	407	ASN	0	0.025	0.010	29.497	0.009	0.009	0.000	0.000	0.000	0.000
354	A	408	PHE	0	-0.038	-0.009	27.083	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	409	PHE	0	0.046	0.029	30.791	0.002	0.002	0.000	0.000	0.000	0.000
356	A	410	GLY	0	0.047	0.019	30.206	0.010	0.010	0.000	0.000	0.000	0.000
357	A	411	VAL	0	-0.037	-0.017	30.019	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	412	THR	0	-0.019	-0.025	32.560	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	413	GLY	0	0.008	0.013	34.630	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	414	GLN	0	-0.022	-0.031	33.941	0.009	0.009	0.000	0.000	0.000	0.000
361	A	415	VAL	0	-0.017	0.004	29.847	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	416	VAL	0	0.042	0.015	32.320	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	417	PHE	0	-0.018	-0.010	29.078	0.006	0.006	0.000	0.000	0.000	0.000
364	A	418	ARG	1	0.997	0.986	34.658	-0.009	-0.009	0.000	0.000	0.000	0.000
365	A	419	ASN	0	-0.009	-0.010	36.713	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	420	GLY	0	0.039	0.018	33.334	0.001	0.001	0.000	0.000	0.000	0.000
367	A	421	GLU	-1	-0.778	-0.890	34.127	0.029	0.029	0.000	0.000	0.000	0.000
368	A	422	ARG	1	0.769	0.881	33.547	-0.062	-0.062	0.000	0.000	0.000	0.000
369	A	423	MET	0	-0.012	0.005	36.049	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	424	GLY	0	-0.001	-0.009	37.539	0.003	0.003	0.000	0.000	0.000	0.000
371	A	425	THR	0	-0.038	-0.030	38.678	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	426	ILE	0	-0.018	-0.004	41.199	0.004	0.004	0.000	0.000	0.000	0.000
373	A	427	LYS	1	0.929	0.972	43.386	-0.067	-0.067	0.000	0.000	0.000	0.000
374	A	428	PHE	0	0.019	-0.002	45.663	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	429	THR	0	-0.070	-0.067	48.547	0.002	0.002	0.000	0.000	0.000	0.000
376	A	430	GLN	0	0.043	0.008	51.055	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	431	PHE	0	-0.031	0.002	54.682	0.003	0.003	0.000	0.000	0.000	0.000
378	A	432	GLN	0	-0.052	-0.032	56.266	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	433	ASP	-1	-0.899	-0.959	57.872	0.044	0.044	0.000	0.000	0.000	0.000
380	A	434	SER	0	-0.073	-0.046	57.396	0.000	0.000	0.000	0.000	0.000	0.000
381	A	435	ARG	1	0.936	0.971	52.401	-0.052	-0.052	0.000	0.000	0.000	0.000
382	A	436	GLU	-1	-0.799	-0.860	50.284	0.049	0.049	0.000	0.000	0.000	0.000
383	A	437	VAL	0	-0.024	-0.006	51.347	0.004	0.004	0.000	0.000	0.000	0.000
384	A	438	LYS	1	0.830	0.916	44.017	-0.064	-0.064	0.000	0.000	0.000	0.000
385	A	439	VAL	0	0.041	0.008	49.980	0.000	0.000	0.000	0.000	0.000	0.000
386	A	440	GLY	0	0.039	0.023	49.948	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	441	GLU	-1	-0.909	-0.942	43.991	0.059	0.059	0.000	0.000	0.000	0.000
388	A	442	TYR	0	-0.031	-0.034	45.219	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	443	ASN	0	-0.047	-0.027	41.734	0.001	0.001	0.000	0.000	0.000	0.000
390	A	444	ALA	0	0.104	0.032	41.249	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	445	VAL	0	-0.083	-0.032	38.433	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	446	ALA	0	-0.040	-0.033	41.693	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	447	ASP	-1	-0.841	-0.887	44.752	0.015	0.015	0.000	0.000	0.000	0.000
394	A	448	THR	0	-0.052	-0.019	46.564	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	449	LEU	0	-0.018	-0.003	47.675	0.002	0.002	0.000	0.000	0.000	0.000
396	A	450	GLU	-1	-0.954	-0.974	47.342	0.042	0.042	0.000	0.000	0.000	0.000
397	A	451	ILE	0	-0.007	-0.006	50.339	0.002	0.002	0.000	0.000	0.000	0.000
398	A	452	ILE	0	-0.041	-0.019	48.793	0.000	0.000	0.000	0.000	0.000	0.000
399	A	453	ASN	0	0.021	0.005	52.867	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	454	ASP	-1	-0.928	-0.965	55.843	0.039	0.039	0.000	0.000	0.000	0.000
401	A	455	THR	0	-0.030	-0.015	53.418	0.002	0.002	0.000	0.000	0.000	0.000
402	A	456	ILE	0	-0.034	0.005	55.911	0.000	0.000	0.000	0.000	0.000	0.000
403	A	457	ARG	1	0.847	0.931	57.766	-0.040	-0.040	0.000	0.000	0.000	0.000
404	A	458	PHE	0	0.049	0.006	60.382	0.000	0.000	0.000	0.000	0.000	0.000
405	A	459	GLN	0	-0.008	-0.013	64.150	0.001	0.001	0.000	0.000	0.000	0.000
406	A	460	GLY	0	0.035	0.022	67.091	0.000	0.000	0.000	0.000	0.000	0.000
407	A	461	SER	0	-0.055	-0.035	67.962	0.001	0.001	0.000	0.000	0.000	0.000
408	A	462	GLU	-1	-0.897	-0.944	67.165	0.019	0.019	0.000	0.000	0.000	0.000
409	A	463	PRO	0	-0.028	-0.015	63.335	0.001	0.001	0.000	0.000	0.000	0.000
410	A	464	PRO	0	-0.012	0.026	63.878	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	465	LYS	1	0.961	0.988	65.872	-0.014	-0.014	0.000	0.000	0.000	0.000
412	A	466	ASP	-1	-0.885	-0.950	65.069	0.015	0.015	0.000	0.000	0.000	0.000
413	A	467	ASP	-1	-0.864	-0.953	66.816	0.012	0.012	0.000	0.000	0.000	0.000
414	A	468	TYR	0	0.003	-0.006	70.381	0.000	0.000	0.000	0.000	0.000	0.000
415	A	469	LYS	1	0.839	0.923	73.489	-0.010	-0.010	0.000	0.000	0.000	0.000
416	A	470	ASP	-1	-0.813	-0.901	72.403	0.016	0.016	0.000	0.000	0.000	0.000
417	A	471	ASP	-1	-0.831	-0.922	73.893	0.018	0.018	0.000	0.000	0.000	0.000
418	A	472	ASP	-1	-0.992	-0.998	75.686	0.015	0.015	0.000	0.000	0.000	0.000
419	A	473	ASP	-1	-0.873	-0.919	74.183	0.017	0.017	0.000	0.000	0.000	0.000
420	A	474	LYS	1	0.667	0.853	70.435	-0.018	-0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:52:SER)