FMO DATABASE

FMODB ID: QYNZY

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7724514.017872
FMO2-HF: Nuclear repulsion	7555792.240977
FMO2-HF: Total energy	-168721.776894
FMO2-MP2: Total energy	-169213.663217

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.
0.74	1.894	-0.003	-0.423	-0.728	0.002

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 : 0.004 / q_NPA : -0.016

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	0.002	0.002	3.860	-0.006	1.148	-0.003	-0.423	-0.728	0.002
4	A	55	PRO	0	0.005	0.008	6.089	0.510	0.510	0.000	0.000	0.000	0.000
5	A	56	LEU	0	0.011	-0.003	8.689	-0.145	-0.145	0.000	0.000	0.000	0.000
6	A	57	SER	0	-0.006	-0.027	12.359	0.059	0.059	0.000	0.000	0.000	0.000
7	A	58	ILE	0	-0.037	-0.013	14.169	-0.040	-0.040	0.000	0.000	0.000	0.000
8	A	59	MET	0	-0.002	0.017	17.750	0.037	0.037	0.000	0.000	0.000	0.000
9	A	60	GLY	0	0.025	0.011	20.393	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	61	LEU	0	-0.006	-0.001	22.261	0.007	0.007	0.000	0.000	0.000	0.000
11	A	62	MET	0	0.002	-0.007	24.519	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	63	PRO	0	-0.016	0.012	28.601	0.005	0.005	0.000	0.000	0.000	0.000
13	A	64	LEU	0	-0.006	-0.017	25.073	0.004	0.004	0.000	0.000	0.000	0.000
14	A	65	THR	0	0.012	-0.017	29.520	0.005	0.005	0.000	0.000	0.000	0.000
15	A	66	LYS	1	0.935	0.949	31.746	-0.145	-0.145	0.000	0.000	0.000	0.000
16	A	67	GLU	-1	-0.872	-0.893	34.390	0.103	0.103	0.000	0.000	0.000	0.000
17	A	68	VAL	0	0.000	0.017	34.695	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	69	ALA	0	0.058	0.032	36.052	0.004	0.004	0.000	0.000	0.000	0.000
19	A	70	LYS	1	0.963	0.961	35.718	-0.058	-0.058	0.000	0.000	0.000	0.000
20	A	71	GLY	0	-0.005	0.003	32.558	0.001	0.001	0.000	0.000	0.000	0.000
21	A	72	SER	0	-0.062	-0.040	32.146	0.008	0.008	0.000	0.000	0.000	0.000
22	A	73	ILE	0	0.004	0.006	31.987	0.004	0.004	0.000	0.000	0.000	0.000
23	A	74	GLY	0	0.038	0.015	29.104	0.003	0.003	0.000	0.000	0.000	0.000
24	A	75	ARG	1	0.873	0.908	28.225	-0.112	-0.112	0.000	0.000	0.000	0.000
25	A	76	GLY	0	0.031	0.029	29.153	0.008	0.008	0.000	0.000	0.000	0.000
26	A	77	VAL	0	-0.040	-0.016	27.153	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	78	LEU	0	0.014	0.023	22.723	0.004	0.004	0.000	0.000	0.000	0.000
28	A	79	PRO	0	0.069	0.029	24.035	0.013	0.013	0.000	0.000	0.000	0.000
29	A	80	ALA	0	-0.011	0.003	25.325	0.005	0.005	0.000	0.000	0.000	0.000
30	A	81	VAL	0	-0.015	-0.022	20.930	0.001	0.001	0.000	0.000	0.000	0.000
31	A	82	GLU	-1	-0.887	-0.932	20.185	0.281	0.281	0.000	0.000	0.000	0.000
32	A	83	LEU	0	0.022	0.027	20.294	0.020	0.020	0.000	0.000	0.000	0.000
33	A	84	ALA	0	0.000	0.012	21.696	0.005	0.005	0.000	0.000	0.000	0.000
34	A	85	ILE	0	0.006	-0.006	15.515	0.010	0.010	0.000	0.000	0.000	0.000
35	A	86	GLU	-1	-0.841	-0.918	16.484	0.373	0.373	0.000	0.000	0.000	0.000
36	A	87	GLN	0	-0.051	-0.021	17.196	0.037	0.037	0.000	0.000	0.000	0.000
37	A	88	ILE	0	0.024	0.003	15.650	0.004	0.004	0.000	0.000	0.000	0.000
38	A	89	ARG	1	0.848	0.917	12.305	-0.654	-0.654	0.000	0.000	0.000	0.000
39	A	90	ASN	0	-0.047	-0.027	13.141	0.081	0.081	0.000	0.000	0.000	0.000
40	A	91	GLU	-1	-0.829	-0.911	15.298	0.121	0.121	0.000	0.000	0.000	0.000
41	A	92	SER	0	-0.020	-0.015	11.389	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	93	LEU	0	-0.032	-0.001	13.223	-0.097	-0.097	0.000	0.000	0.000	0.000
43	A	94	LEU	0	-0.009	0.007	12.557	-0.051	-0.051	0.000	0.000	0.000	0.000
44	A	95	ARG	1	0.888	0.956	9.826	-0.117	-0.117	0.000	0.000	0.000	0.000
45	A	96	PRO	0	-0.024	-0.010	7.424	0.029	0.029	0.000	0.000	0.000	0.000
46	A	97	TYR	0	0.017	-0.028	6.975	-0.341	-0.341	0.000	0.000	0.000	0.000
47	A	98	PHE	0	-0.032	-0.014	5.854	0.351	0.351	0.000	0.000	0.000	0.000
48	A	99	LEU	0	0.053	0.025	9.950	-0.105	-0.105	0.000	0.000	0.000	0.000
49	A	100	ASP	-1	-0.824	-0.874	10.690	0.477	0.477	0.000	0.000	0.000	0.000
50	A	101	LEU	0	0.010	0.013	12.752	-0.055	-0.055	0.000	0.000	0.000	0.000
51	A	102	ARG	1	0.866	0.934	11.426	-0.327	-0.327	0.000	0.000	0.000	0.000
52	A	103	LEU	0	-0.010	-0.012	17.408	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	104	TYR	0	-0.006	-0.021	18.271	0.019	0.019	0.000	0.000	0.000	0.000
54	A	105	ASP	-1	-0.737	-0.864	23.835	0.112	0.112	0.000	0.000	0.000	0.000
55	A	106	THR	0	-0.004	-0.017	27.403	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	107	GLU	-1	-0.809	-0.899	30.237	0.088	0.088	0.000	0.000	0.000	0.000
57	A	108	CYS	0	-0.117	-0.054	32.942	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	109	ASP	-1	-0.734	-0.868	34.546	0.055	0.055	0.000	0.000	0.000	0.000
59	A	110	ASN	0	0.017	0.017	34.592	0.002	0.002	0.000	0.000	0.000	0.000
60	A	111	ALA	0	0.020	0.017	34.964	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	112	LYS	1	0.788	0.871	32.399	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	113	GLY	0	0.037	0.012	30.452	0.006	0.006	0.000	0.000	0.000	0.000
63	A	114	LEU	0	-0.002	0.011	29.769	0.001	0.001	0.000	0.000	0.000	0.000
64	A	115	LYS	1	0.923	0.966	29.077	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	116	ALA	0	-0.020	-0.003	26.588	0.003	0.003	0.000	0.000	0.000	0.000
66	A	117	PHE	0	0.029	0.002	25.241	0.007	0.007	0.000	0.000	0.000	0.000
67	A	118	TYR	0	0.029	0.008	25.137	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	119	ASP	-1	-0.858	-0.939	25.071	0.083	0.083	0.000	0.000	0.000	0.000
69	A	120	ALA	0	-0.003	0.004	21.319	0.008	0.008	0.000	0.000	0.000	0.000
70	A	121	ILE	0	-0.042	-0.017	20.568	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	122	LYS	1	0.809	0.901	21.872	-0.070	-0.070	0.000	0.000	0.000	0.000
72	A	123	TYR	0	-0.024	-0.020	20.713	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	124	GLY	0	0.001	0.024	17.705	0.034	0.034	0.000	0.000	0.000	0.000
74	A	125	PRO	0	-0.028	-0.009	13.176	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	126	ASN	0	0.059	0.013	14.672	0.021	0.021	0.000	0.000	0.000	0.000
76	A	127	HIS	0	-0.011	0.003	15.643	0.007	0.007	0.000	0.000	0.000	0.000
77	A	128	LEU	0	0.013	0.017	14.469	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	129	MET	0	-0.003	0.001	18.555	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	130	VAL	0	-0.006	-0.003	20.672	0.020	0.020	0.000	0.000	0.000	0.000
80	A	131	PHE	0	0.023	0.006	22.224	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	132	GLY	0	0.014	0.006	24.002	0.014	0.014	0.000	0.000	0.000	0.000
82	A	133	GLY	0	0.034	0.030	27.362	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	134	VAL	0	0.031	0.013	30.390	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	136	PRO	0	0.062	0.048	35.663	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	137	SER	0	0.033	0.009	37.612	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	138	VAL	0	0.009	0.006	32.666	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	139	THR	0	-0.028	-0.029	31.876	0.002	0.002	0.000	0.000	0.000	0.000
88	A	140	SER	0	0.003	-0.005	33.338	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	141	ILE	0	-0.017	-0.009	34.325	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	142	ILE	0	-0.027	-0.002	28.698	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	143	ALA	0	0.029	0.008	31.326	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	144	GLU	-1	-0.801	-0.874	32.559	0.004	0.004	0.000	0.000	0.000	0.000
93	A	145	SER	0	-0.072	-0.041	30.869	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	146	LEU	0	-0.040	-0.004	27.380	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	147	GLN	0	0.035	0.010	28.338	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	148	GLY	0	-0.024	-0.004	29.712	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	149	TRP	0	-0.009	-0.016	24.778	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	150	ASN	0	-0.080	-0.041	24.325	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	151	LEU	0	0.013	0.019	21.511	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	152	VAL	0	0.044	0.023	24.267	0.006	0.006	0.000	0.000	0.000	0.000
101	A	153	GLN	0	0.000	-0.018	24.712	0.003	0.003	0.000	0.000	0.000	0.000
102	A	154	LEU	0	0.006	0.011	25.068	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	155	SER	0	-0.024	-0.011	26.873	0.014	0.014	0.000	0.000	0.000	0.000
104	A	156	PHE	0	0.013	-0.003	26.640	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	157	ALA	0	0.008	-0.022	30.594	0.002	0.002	0.000	0.000	0.000	0.000
106	A	158	ALA	0	-0.024	0.009	33.338	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	159	THR	0	-0.025	-0.026	35.264	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	160	THR	0	0.027	0.008	38.194	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	161	PRO	0	0.040	0.055	39.772	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	162	VAL	0	0.038	0.013	40.802	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	163	LEU	0	-0.058	-0.020	35.020	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	164	ALA	0	0.005	0.013	37.178	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	165	ASP	-1	-0.836	-0.924	39.525	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	166	LYS	1	0.727	0.859	34.685	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	167	LYS	1	0.913	0.957	37.562	0.007	0.007	0.000	0.000	0.000	0.000
116	A	168	LYS	1	0.827	0.910	38.814	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	169	TYR	0	-0.042	-0.036	34.987	0.002	0.002	0.000	0.000	0.000	0.000
118	A	170	PRO	0	0.009	0.005	33.815	0.001	0.001	0.000	0.000	0.000	0.000
119	A	171	TYR	0	-0.019	-0.023	27.302	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	172	PHE	0	-0.003	0.001	29.258	0.004	0.004	0.000	0.000	0.000	0.000
121	A	173	PHE	0	0.038	0.021	28.981	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	174	ARG	1	0.731	0.822	30.588	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	175	THR	0	0.018	0.003	28.344	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	176	VAL	0	-0.013	0.009	31.381	0.000	0.000	0.000	0.000	0.000	0.000
125	A	177	PRO	0	-0.009	-0.007	34.576	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	178	SER	0	-0.009	-0.012	38.072	0.004	0.004	0.000	0.000	0.000	0.000
127	A	179	ASP	-1	-0.747	-0.851	39.683	0.032	0.032	0.000	0.000	0.000	0.000
128	A	180	ASN	0	-0.006	-0.025	43.046	0.002	0.002	0.000	0.000	0.000	0.000
129	A	181	ALA	0	-0.039	-0.008	41.678	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	182	VAL	0	0.014	0.007	43.826	0.000	0.000	0.000	0.000	0.000	0.000
131	A	183	ASN	0	-0.018	-0.023	46.885	0.000	0.000	0.000	0.000	0.000	0.000
132	A	184	PRO	0	-0.015	-0.009	45.539	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	185	ALA	0	0.013	0.018	46.893	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	186	ILE	0	0.008	0.000	48.864	0.000	0.000	0.000	0.000	0.000	0.000
135	A	187	LEU	0	-0.002	0.011	51.364	0.000	0.000	0.000	0.000	0.000	0.000
136	A	188	LYS	1	0.804	0.892	50.630	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	189	LEU	0	0.003	-0.003	52.852	0.000	0.000	0.000	0.000	0.000	0.000
138	A	190	LEU	0	-0.012	-0.008	54.615	0.000	0.000	0.000	0.000	0.000	0.000
139	A	191	LYS	1	0.837	0.905	54.222	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	192	HIS	0	-0.068	-0.021	55.598	0.000	0.000	0.000	0.000	0.000	0.000
141	A	193	TYR	0	-0.016	-0.021	57.069	0.000	0.000	0.000	0.000	0.000	0.000
142	A	194	GLN	0	-0.045	-0.016	60.610	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	195	TRP	0	-0.003	-0.007	57.885	0.000	0.000	0.000	0.000	0.000	0.000
144	A	196	LYS	1	0.887	0.926	61.081	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	197	ARG	1	0.767	0.892	63.295	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	198	VAL	0	-0.008	-0.011	58.846	0.001	0.001	0.000	0.000	0.000	0.000
147	A	199	GLY	0	0.034	0.022	61.835	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	200	THR	0	-0.059	-0.034	56.830	0.001	0.001	0.000	0.000	0.000	0.000
149	A	201	LEU	0	0.012	0.012	57.851	0.000	0.000	0.000	0.000	0.000	0.000
150	A	202	THR	0	-0.032	-0.021	53.834	0.001	0.001	0.000	0.000	0.000	0.000
151	A	203	GLN	0	0.033	0.011	52.473	0.000	0.000	0.000	0.000	0.000	0.000
152	A	204	ASP	-1	-0.812	-0.874	53.728	0.016	0.016	0.000	0.000	0.000	0.000
153	A	205	VAL	0	-0.040	-0.041	48.828	0.001	0.001	0.000	0.000	0.000	0.000
154	A	206	GLN	0	-0.014	-0.013	45.073	0.002	0.002	0.000	0.000	0.000	0.000
155	A	207	ARG	1	0.738	0.851	42.386	-0.035	-0.035	0.000	0.000	0.000	0.000
156	A	208	PHE	0	0.019	0.012	46.654	0.000	0.000	0.000	0.000	0.000	0.000
157	A	209	SER	0	0.040	0.013	49.821	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	210	GLU	-1	-0.820	-0.915	45.032	0.013	0.013	0.000	0.000	0.000	0.000
159	A	211	VAL	0	0.003	0.008	46.086	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	212	ARG	1	0.912	0.932	48.600	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	213	ASN	0	-0.037	-0.010	49.579	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	214	ASP	-1	-0.829	-0.892	46.470	0.007	0.007	0.000	0.000	0.000	0.000
163	A	215	LEU	0	0.038	0.021	49.506	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	216	THR	0	-0.012	-0.021	52.109	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	217	GLY	0	-0.035	-0.003	51.133	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	218	VAL	0	-0.041	-0.032	48.818	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	219	LEU	0	0.000	-0.010	51.455	0.000	0.000	0.000	0.000	0.000	0.000
168	A	220	TYR	0	-0.108	-0.059	52.759	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	221	GLY	0	0.018	0.003	55.641	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	222	GLU	-1	-0.816	-0.870	54.576	0.000	0.000	0.000	0.000	0.000	0.000
171	A	223	ASP	-1	-0.874	-0.913	58.450	0.002	0.002	0.000	0.000	0.000	0.000
172	A	224	ILE	0	-0.040	-0.044	57.237	0.001	0.001	0.000	0.000	0.000	0.000
173	A	225	GLU	-1	-0.882	-0.932	60.510	0.004	0.004	0.000	0.000	0.000	0.000
174	A	226	ILE	0	-0.038	-0.035	57.039	0.001	0.001	0.000	0.000	0.000	0.000
175	A	227	SER	0	0.010	0.017	61.592	0.000	0.000	0.000	0.000	0.000	0.000
176	A	228	ASP	-1	-0.820	-0.907	63.485	0.010	0.010	0.000	0.000	0.000	0.000
177	A	229	THR	0	-0.079	-0.031	59.055	0.000	0.000	0.000	0.000	0.000	0.000
178	A	230	GLU	-1	-0.724	-0.825	61.042	0.012	0.012	0.000	0.000	0.000	0.000
179	A	231	SER	0	-0.046	-0.056	57.815	0.001	0.001	0.000	0.000	0.000	0.000
180	A	232	PHE	0	0.005	0.012	57.103	0.000	0.000	0.000	0.000	0.000	0.000
181	A	233	SER	0	0.027	-0.001	57.193	0.001	0.001	0.000	0.000	0.000	0.000
182	A	234	ASN	0	-0.057	-0.057	57.497	0.002	0.002	0.000	0.000	0.000	0.000
183	A	235	ASP	-1	-0.778	-0.865	59.969	0.019	0.019	0.000	0.000	0.000	0.000
184	A	236	PRO	0	0.036	0.038	60.518	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	237	CYS	0	-0.019	-0.025	62.504	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	238	THR	0	-0.023	-0.030	66.157	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	239	SER	0	-0.027	-0.031	63.256	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	240	VAL	0	-0.032	-0.023	63.537	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	241	LYS	1	0.877	0.926	65.819	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	242	LYS	1	0.777	0.886	65.961	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	243	LEU	0	0.033	0.016	62.550	0.000	0.000	0.000	0.000	0.000	0.000
192	A	244	LYS	1	0.847	0.903	67.034	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	245	GLY	0	-0.041	-0.015	69.849	0.000	0.000	0.000	0.000	0.000	0.000
194	A	246	ASN	0	-0.087	-0.049	67.742	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	247	ASP	-1	-0.754	-0.877	69.797	0.009	0.009	0.000	0.000	0.000	0.000
196	A	248	VAL	0	-0.016	0.007	63.780	0.000	0.000	0.000	0.000	0.000	0.000
197	A	249	ARG	1	0.798	0.900	66.125	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	250	ILE	0	0.011	0.009	59.828	0.001	0.001	0.000	0.000	0.000	0.000
199	A	251	ILE	0	-0.025	-0.010	59.771	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	252	LEU	0	0.022	0.011	55.394	0.001	0.001	0.000	0.000	0.000	0.000
201	A	253	GLY	0	0.005	-0.008	55.577	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	254	GLN	0	-0.002	-0.024	49.371	0.002	0.002	0.000	0.000	0.000	0.000
203	A	255	PHE	0	0.071	0.025	52.135	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	256	ASP	-1	-0.800	-0.872	49.999	0.033	0.033	0.000	0.000	0.000	0.000
205	A	257	GLN	0	0.101	0.040	49.074	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	258	ASN	0	-0.026	-0.008	52.265	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	259	MET	0	-0.046	-0.015	54.313	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	260	ALA	0	0.039	0.024	54.368	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	261	ALA	0	0.010	0.014	56.330	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	262	LYS	1	0.817	0.894	58.471	-0.027	-0.027	0.000	0.000	0.000	0.000
211	A	263	VAL	0	0.014	0.008	58.067	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	264	PHE	0	0.050	0.018	56.496	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	265	CYS	0	-0.067	-0.002	61.623	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	267	ALA	0	0.033	0.020	63.587	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	268	TYR	0	0.024	0.009	65.576	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	269	GLU	-1	-0.876	-0.924	67.494	0.018	0.018	0.000	0.000	0.000	0.000
217	A	270	GLU	-1	-0.801	-0.889	68.672	0.013	0.013	0.000	0.000	0.000	0.000
218	A	271	ASN	0	-0.073	-0.040	69.847	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	272	MET	0	-0.006	0.036	65.861	0.000	0.000	0.000	0.000	0.000	0.000
220	A	273	TYR	0	-0.031	-0.008	65.367	0.001	0.001	0.000	0.000	0.000	0.000
221	A	274	GLY	0	0.050	0.031	66.071	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	275	SER	0	-0.021	-0.026	66.744	0.000	0.000	0.000	0.000	0.000	0.000
223	A	276	LYS	1	0.830	0.923	68.426	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	277	TYR	0	-0.012	-0.004	64.844	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	278	GLN	0	-0.037	-0.028	58.559	0.000	0.000	0.000	0.000	0.000	0.000
226	A	279	TRP	0	0.002	-0.002	58.360	0.000	0.000	0.000	0.000	0.000	0.000
227	A	280	ILE	0	0.015	0.009	53.438	0.001	0.001	0.000	0.000	0.000	0.000
228	A	281	ILE	0	-0.005	0.010	52.558	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	282	PRO	0	-0.027	-0.020	48.035	0.001	0.001	0.000	0.000	0.000	0.000
230	A	283	GLY	0	0.039	0.020	47.964	0.001	0.001	0.000	0.000	0.000	0.000
231	A	284	TRP	0	-0.058	-0.048	43.880	0.002	0.002	0.000	0.000	0.000	0.000
232	A	285	TYR	0	-0.024	-0.030	45.370	0.002	0.002	0.000	0.000	0.000	0.000
233	A	286	GLU	-1	-0.889	-0.948	44.326	0.057	0.057	0.000	0.000	0.000	0.000
234	A	287	PRO	0	-0.035	-0.024	46.090	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	288	SER	0	-0.025	-0.018	49.007	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	289	TRP	0	0.015	0.008	50.922	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	290	TRP	0	0.029	-0.004	52.503	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	291	GLU	-1	-0.913	-0.947	54.470	0.040	0.040	0.000	0.000	0.000	0.000
239	A	292	GLN	0	-0.020	-0.016	49.801	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	293	VAL	0	-0.007	0.005	54.936	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	294	HIS	0	-0.034	-0.003	58.034	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	295	THR	0	-0.049	-0.039	56.015	0.000	0.000	0.000	0.000	0.000	0.000
243	A	296	GLU	-1	-0.858	-0.906	52.322	0.046	0.046	0.000	0.000	0.000	0.000
244	A	297	ALA	0	-0.051	-0.032	56.569	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	298	ASN	0	-0.057	-0.045	59.779	0.000	0.000	0.000	0.000	0.000	0.000
246	A	299	SER	0	-0.021	0.026	60.724	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	300	SER	0	0.028	0.004	60.720	0.001	0.001	0.000	0.000	0.000	0.000
248	A	301	ARG	1	0.896	0.898	63.170	-0.019	-0.019	0.000	0.000	0.000	0.000
249	A	303	LEU	0	0.036	0.014	65.754	0.001	0.001	0.000	0.000	0.000	0.000
250	A	304	ARG	1	0.932	0.962	59.435	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	305	LYS	1	0.976	0.989	63.151	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	306	ASN	0	-0.025	-0.008	65.610	0.000	0.000	0.000	0.000	0.000	0.000
253	A	307	LEU	0	0.015	0.011	59.250	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	308	LEU	0	0.021	0.003	59.222	0.000	0.000	0.000	0.000	0.000	0.000
255	A	309	ALA	0	-0.053	-0.025	62.161	0.000	0.000	0.000	0.000	0.000	0.000
256	A	310	ALA	0	0.007	0.004	63.691	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	311	MET	0	-0.087	-0.017	56.397	0.000	0.000	0.000	0.000	0.000	0.000
258	A	312	GLU	-1	-0.819	-0.896	59.318	0.025	0.025	0.000	0.000	0.000	0.000
259	A	313	GLY	0	0.064	0.041	59.543	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	314	TYR	0	-0.078	-0.061	52.510	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	315	ILE	0	0.009	0.005	52.967	0.001	0.001	0.000	0.000	0.000	0.000
262	A	316	GLY	0	0.021	0.018	50.790	0.000	0.000	0.000	0.000	0.000	0.000
263	A	317	VAL	0	-0.002	-0.005	47.094	0.000	0.000	0.000	0.000	0.000	0.000
264	A	318	ASP	-1	-0.771	-0.873	42.467	0.044	0.044	0.000	0.000	0.000	0.000
265	A	319	PHE	0	0.015	0.011	36.889	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	320	GLU	-1	-0.800	-0.879	39.723	0.039	0.039	0.000	0.000	0.000	0.000
267	A	321	PRO	0	-0.042	-0.018	37.109	0.001	0.001	0.000	0.000	0.000	0.000
268	A	322	LEU	0	-0.010	-0.013	33.177	0.006	0.006	0.000	0.000	0.000	0.000
269	A	323	SER	0	-0.012	0.014	36.265	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	324	SER	0	-0.013	-0.046	38.240	0.004	0.004	0.000	0.000	0.000	0.000
271	A	325	LYS	1	0.780	0.883	39.202	-0.024	-0.024	0.000	0.000	0.000	0.000
272	A	326	GLN	0	-0.022	-0.012	38.117	0.006	0.006	0.000	0.000	0.000	0.000
273	A	327	ILE	0	-0.006	0.004	35.134	0.000	0.000	0.000	0.000	0.000	0.000
274	A	328	LYS	1	0.940	0.961	31.608	-0.039	-0.039	0.000	0.000	0.000	0.000
275	A	329	THR	0	-0.028	-0.012	29.221	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	330	ILE	0	-0.021	-0.014	24.427	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	331	SER	0	-0.011	0.018	24.723	0.004	0.004	0.000	0.000	0.000	0.000
278	A	332	GLY	0	0.013	0.010	25.726	0.012	0.012	0.000	0.000	0.000	0.000
279	A	333	LYS	1	0.818	0.897	24.564	-0.160	-0.160	0.000	0.000	0.000	0.000
280	A	334	THR	0	-0.009	-0.002	29.986	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	335	PRO	0	0.048	0.019	32.543	0.009	0.009	0.000	0.000	0.000	0.000
282	A	336	GLN	0	0.073	0.037	33.996	0.009	0.009	0.000	0.000	0.000	0.000
283	A	337	GLN	0	-0.054	-0.018	31.950	0.004	0.004	0.000	0.000	0.000	0.000
284	A	338	TYR	0	0.056	0.003	27.552	0.010	0.010	0.000	0.000	0.000	0.000
285	A	339	GLU	-1	-0.865	-0.932	30.798	0.088	0.088	0.000	0.000	0.000	0.000
286	A	340	ARG	1	0.935	0.971	33.414	-0.075	-0.075	0.000	0.000	0.000	0.000
287	A	341	GLU	-1	-0.810	-0.895	26.176	0.164	0.164	0.000	0.000	0.000	0.000
288	A	342	TYR	0	0.020	-0.025	28.887	0.009	0.009	0.000	0.000	0.000	0.000
289	A	343	ASN	0	-0.074	-0.050	29.982	0.004	0.004	0.000	0.000	0.000	0.000
290	A	344	ASN	0	-0.011	0.006	29.995	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	345	LYS	1	0.794	0.870	21.870	-0.278	-0.278	0.000	0.000	0.000	0.000
292	A	346	ARG	1	0.812	0.912	28.307	-0.102	-0.102	0.000	0.000	0.000	0.000
293	A	347	SER	0	0.011	0.000	30.449	0.000	0.000	0.000	0.000	0.000	0.000
294	A	348	GLY	0	-0.004	0.001	32.592	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	349	VAL	0	-0.055	-0.018	30.367	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	350	GLY	0	0.047	0.021	33.553	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	351	PRO	0	-0.031	0.006	33.902	0.007	0.007	0.000	0.000	0.000	0.000
298	A	352	SER	0	0.048	0.010	32.713	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	353	LYS	1	0.826	0.920	34.337	-0.047	-0.047	0.000	0.000	0.000	0.000
300	A	354	PHE	0	0.044	0.010	32.578	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	355	HIS	0	-0.001	0.020	30.305	0.008	0.008	0.000	0.000	0.000	0.000
302	A	356	GLY	0	0.077	0.027	29.326	0.006	0.006	0.000	0.000	0.000	0.000
303	A	357	TYR	0	-0.007	-0.023	29.638	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	358	ALA	0	-0.026	0.000	26.603	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	359	TYR	0	-0.004	-0.011	25.059	0.010	0.010	0.000	0.000	0.000	0.000
306	A	360	ASP	-1	-0.713	-0.846	24.833	0.065	0.065	0.000	0.000	0.000	0.000
307	A	361	GLY	0	0.010	0.004	25.684	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	362	ILE	0	-0.002	0.002	19.524	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	363	TRP	0	0.022	0.009	20.990	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	364	VAL	0	-0.024	-0.007	22.865	-0.017	-0.017	0.000	0.000	0.000	0.000
311	A	365	ILE	0	0.005	0.018	18.666	-0.020	-0.020	0.000	0.000	0.000	0.000
312	A	366	ALA	0	0.014	0.004	18.226	-0.025	-0.025	0.000	0.000	0.000	0.000
313	A	367	LYS	1	0.894	0.930	19.204	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	368	THR	0	-0.013	-0.013	21.772	-0.022	-0.022	0.000	0.000	0.000	0.000
315	A	369	LEU	0	-0.015	-0.015	15.394	-0.025	-0.025	0.000	0.000	0.000	0.000
316	A	370	GLN	0	0.002	0.010	17.560	-0.028	-0.028	0.000	0.000	0.000	0.000
317	A	371	ARG	1	0.967	0.986	18.970	0.033	0.033	0.000	0.000	0.000	0.000
318	A	372	ALA	0	-0.012	0.004	19.086	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	373	MET	0	-0.047	-0.024	12.962	-0.038	-0.038	0.000	0.000	0.000	0.000
320	A	374	GLU	-1	-0.936	-0.970	18.154	-0.162	-0.162	0.000	0.000	0.000	0.000
321	A	375	THR	0	-0.022	-0.025	21.320	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	376	LEU	0	-0.045	-0.015	17.537	0.002	0.002	0.000	0.000	0.000	0.000
323	A	377	HIS	0	-0.007	0.007	18.252	-0.031	-0.031	0.000	0.000	0.000	0.000
324	A	378	ALA	0	0.005	0.007	20.319	0.001	0.001	0.000	0.000	0.000	0.000
325	A	379	SER	0	-0.049	-0.023	22.447	0.016	0.016	0.000	0.000	0.000	0.000
326	A	380	SER	0	0.024	-0.010	23.885	-0.023	-0.023	0.000	0.000	0.000	0.000
327	A	381	ARG	1	0.906	0.931	21.471	0.228	0.228	0.000	0.000	0.000	0.000
328	A	382	HIS	1	0.845	0.952	19.213	0.301	0.301	0.000	0.000	0.000	0.000
329	A	383	GLN	0	0.014	0.020	17.561	-0.019	-0.019	0.000	0.000	0.000	0.000
330	A	384	ARG	1	0.880	0.907	11.017	0.942	0.942	0.000	0.000	0.000	0.000
331	A	385	ILE	0	0.066	0.021	13.371	0.023	0.023	0.000	0.000	0.000	0.000
332	A	386	GLN	0	0.004	0.005	7.833	0.129	0.129	0.000	0.000	0.000	0.000
333	A	387	ASP	-1	-0.795	-0.858	11.344	-0.704	-0.704	0.000	0.000	0.000	0.000
334	A	388	PHE	0	-0.064	-0.028	14.086	0.071	0.071	0.000	0.000	0.000	0.000
335	A	389	ASN	0	-0.046	-0.030	15.425	0.031	0.031	0.000	0.000	0.000	0.000
336	A	390	TYR	0	0.007	0.011	16.449	0.036	0.036	0.000	0.000	0.000	0.000
337	A	391	THR	0	0.005	-0.011	18.698	-0.040	-0.040	0.000	0.000	0.000	0.000
338	A	392	ASP	-1	-0.737	-0.839	20.292	-0.141	-0.141	0.000	0.000	0.000	0.000
339	A	393	HIS	0	0.042	0.024	23.112	0.007	0.007	0.000	0.000	0.000	0.000
340	A	394	THR	0	-0.090	-0.071	23.336	0.007	0.007	0.000	0.000	0.000	0.000
341	A	395	LEU	0	-0.018	-0.009	17.628	0.002	0.002	0.000	0.000	0.000	0.000
342	A	396	GLY	0	0.056	0.032	21.947	0.008	0.008	0.000	0.000	0.000	0.000
343	A	397	ARG	1	0.868	0.927	24.288	0.081	0.081	0.000	0.000	0.000	0.000
344	A	398	ILE	0	-0.019	0.005	22.083	0.007	0.007	0.000	0.000	0.000	0.000
345	A	399	ILE	0	0.009	0.000	19.471	0.008	0.008	0.000	0.000	0.000	0.000
346	A	400	LEU	0	-0.019	-0.004	23.557	0.013	0.013	0.000	0.000	0.000	0.000
347	A	401	ASN	0	-0.021	-0.013	27.254	0.015	0.015	0.000	0.000	0.000	0.000
348	A	402	ALA	0	0.031	0.019	23.904	0.008	0.008	0.000	0.000	0.000	0.000
349	A	403	MET	0	-0.006	0.007	24.288	0.012	0.012	0.000	0.000	0.000	0.000
350	A	404	ASN	0	-0.009	-0.002	26.861	0.015	0.015	0.000	0.000	0.000	0.000
351	A	405	GLU	-1	-0.894	-0.922	27.518	-0.081	-0.081	0.000	0.000	0.000	0.000
352	A	406	THR	0	-0.096	-0.062	27.743	0.002	0.002	0.000	0.000	0.000	0.000
353	A	407	ASN	0	0.030	0.003	29.188	0.008	0.008	0.000	0.000	0.000	0.000
354	A	408	PHE	0	-0.009	0.000	26.344	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	409	PHE	0	0.056	0.038	30.739	0.004	0.004	0.000	0.000	0.000	0.000
356	A	410	GLY	0	0.032	0.008	29.922	0.005	0.005	0.000	0.000	0.000	0.000
357	A	411	VAL	0	-0.039	-0.011	29.534	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	412	THR	0	-0.054	-0.045	31.973	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	413	GLY	0	0.039	0.025	34.161	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	414	GLN	0	-0.024	-0.028	33.637	0.006	0.006	0.000	0.000	0.000	0.000
361	A	415	VAL	0	-0.019	0.009	29.438	0.001	0.001	0.000	0.000	0.000	0.000
362	A	416	VAL	0	0.037	0.010	31.865	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	417	PHE	0	-0.017	-0.011	28.765	0.006	0.006	0.000	0.000	0.000	0.000
364	A	418	ARG	1	0.936	0.944	34.439	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	419	ASN	0	-0.001	-0.007	36.428	0.001	0.001	0.000	0.000	0.000	0.000
366	A	420	GLY	0	0.064	0.032	33.025	0.002	0.002	0.000	0.000	0.000	0.000
367	A	421	GLU	-1	-0.734	-0.833	33.654	0.019	0.019	0.000	0.000	0.000	0.000
368	A	422	ARG	1	0.744	0.857	33.122	-0.034	-0.034	0.000	0.000	0.000	0.000
369	A	423	MET	0	0.021	0.040	35.772	0.000	0.000	0.000	0.000	0.000	0.000
370	A	424	GLY	0	0.029	0.000	36.745	0.001	0.001	0.000	0.000	0.000	0.000
371	A	425	THR	0	-0.031	-0.033	38.319	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	426	ILE	0	-0.049	-0.021	40.478	0.003	0.003	0.000	0.000	0.000	0.000
373	A	427	LYS	1	0.827	0.919	43.331	-0.041	-0.041	0.000	0.000	0.000	0.000
374	A	428	PHE	0	0.030	0.007	45.034	0.000	0.000	0.000	0.000	0.000	0.000
375	A	429	THR	0	-0.070	-0.071	48.205	0.001	0.001	0.000	0.000	0.000	0.000
376	A	430	GLN	0	0.048	0.019	50.677	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	431	PHE	0	-0.011	0.004	54.268	0.002	0.002	0.000	0.000	0.000	0.000
378	A	432	GLN	0	-0.001	-0.012	55.771	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	433	ASP	-1	-0.779	-0.862	57.401	0.031	0.031	0.000	0.000	0.000	0.000
380	A	434	SER	0	-0.086	-0.046	57.392	0.000	0.000	0.000	0.000	0.000	0.000
381	A	435	ARG	1	0.858	0.915	52.436	-0.032	-0.032	0.000	0.000	0.000	0.000
382	A	436	GLU	-1	-0.776	-0.838	49.951	0.033	0.033	0.000	0.000	0.000	0.000
383	A	437	VAL	0	-0.023	-0.005	51.134	0.002	0.002	0.000	0.000	0.000	0.000
384	A	438	LYS	1	0.772	0.862	43.897	-0.036	-0.036	0.000	0.000	0.000	0.000
385	A	439	VAL	0	0.051	0.021	49.462	0.000	0.000	0.000	0.000	0.000	0.000
386	A	440	GLY	0	0.028	0.016	49.735	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	441	GLU	-1	-0.805	-0.837	44.216	0.033	0.033	0.000	0.000	0.000	0.000
388	A	442	TYR	0	0.014	-0.016	45.100	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	443	ASN	0	-0.004	-0.013	41.527	0.002	0.002	0.000	0.000	0.000	0.000
390	A	444	ALA	0	0.074	0.025	41.221	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	445	VAL	0	-0.074	-0.033	38.138	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	446	ALA	0	-0.008	-0.005	41.244	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	447	ASP	-1	-0.770	-0.830	44.491	0.004	0.004	0.000	0.000	0.000	0.000
394	A	448	THR	0	-0.035	-0.020	46.225	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	449	LEU	0	-0.023	-0.014	47.300	0.002	0.002	0.000	0.000	0.000	0.000
396	A	450	GLU	-1	-0.854	-0.906	46.711	0.020	0.020	0.000	0.000	0.000	0.000
397	A	451	ILE	0	0.017	0.000	49.720	0.002	0.002	0.000	0.000	0.000	0.000
398	A	452	ILE	0	-0.055	-0.023	48.236	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	453	ASN	0	-0.023	-0.032	52.279	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	454	ASP	-1	-0.877	-0.928	55.510	0.021	0.021	0.000	0.000	0.000	0.000
401	A	455	THR	0	-0.037	-0.015	52.969	0.001	0.001	0.000	0.000	0.000	0.000
402	A	456	ILE	0	-0.023	-0.003	55.749	0.001	0.001	0.000	0.000	0.000	0.000
403	A	457	ARG	1	0.752	0.847	57.391	-0.026	-0.026	0.000	0.000	0.000	0.000
404	A	458	PHE	0	0.077	0.032	60.177	0.000	0.000	0.000	0.000	0.000	0.000
405	A	459	GLN	0	-0.029	-0.018	63.789	0.000	0.000	0.000	0.000	0.000	0.000
406	A	460	GLY	0	0.060	0.011	66.877	0.000	0.000	0.000	0.000	0.000	0.000
407	A	461	SER	0	-0.049	-0.022	67.590	0.000	0.000	0.000	0.000	0.000	0.000
408	A	462	GLU	-1	-0.878	-0.912	66.328	0.010	0.010	0.000	0.000	0.000	0.000
409	A	463	PRO	0	-0.022	-0.012	62.735	0.001	0.001	0.000	0.000	0.000	0.000
410	A	464	PRO	0	-0.001	0.027	63.713	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	465	LYS	1	0.864	0.925	65.479	-0.007	-0.007	0.000	0.000	0.000	0.000
412	A	466	ASP	-1	-0.813	-0.916	64.723	0.008	0.008	0.000	0.000	0.000	0.000
413	A	467	ASP	-1	-0.840	-0.909	66.530	0.006	0.006	0.000	0.000	0.000	0.000
414	A	468	TYR	0	0.045	0.007	70.200	0.000	0.000	0.000	0.000	0.000	0.000
415	A	469	LYS	1	0.749	0.881	72.700	-0.006	-0.006	0.000	0.000	0.000	0.000
416	A	470	ASP	-1	-0.776	-0.892	70.883	0.009	0.009	0.000	0.000	0.000	0.000
417	A	471	ASP	-1	-0.774	-0.862	73.727	0.011	0.011	0.000	0.000	0.000	0.000
418	A	472	ASP	-1	-0.955	-0.977	75.227	0.009	0.009	0.000	0.000	0.000	0.000
419	A	473	ASP	-1	-0.917	-0.950	74.415	0.009	0.009	0.000	0.000	0.000	0.000
420	A	474	LYS	1	0.642	0.807	70.622	-0.009	-0.009	0.000	0.000	0.000	0.000

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