FMO DATABASE

FMODB ID: 5N2KZ

Calculation Name: 5XGS-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 5XGS

Chain ID: A

ChEMBL ID:
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UniProt ID: Q96I51

Base Structure: X-ray

Registration Date: 2023-09-26

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	398
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6616044.116911
FMO2-HF: Nuclear repulsion	6464282.187604
FMO2-HF: Total energy	-151761.929307
FMO2-MP2: Total energy	-152198.319847

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:59:ASP)

Summations of interaction energy for fragment #1(A:59:ASP)

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.
-85.386	-84.098	24.451	-13.896	-11.843	0.049

Interaction energy analysis for fragmet #1(A:59:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.911 / q_NPA : -0.932

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	61	VAL	0	0.044	0.044	3.808	-5.819	-3.389	-0.035	-1.371	-1.025	0.002
4	A	62	PHE	0	-0.027	-0.018	6.288	-0.200	-0.200	0.000	0.000	0.000	0.000
5	A	63	VAL	0	0.004	0.011	9.752	-0.906	-0.906	0.000	0.000	0.000	0.000
6	A	64	TRP	0	-0.017	-0.026	12.066	0.599	0.599	0.000	0.000	0.000	0.000
7	A	65	GLY	0	0.059	0.038	16.607	-0.140	-0.140	0.000	0.000	0.000	0.000
8	A	66	PHE	0	0.005	-0.027	20.049	-0.347	-0.347	0.000	0.000	0.000	0.000
9	A	67	SER	0	-0.002	-0.013	21.001	0.185	0.185	0.000	0.000	0.000	0.000
10	A	68	PHE	0	-0.027	-0.027	21.979	0.040	0.040	0.000	0.000	0.000	0.000
11	A	69	SER	0	-0.039	-0.012	23.072	-0.239	-0.239	0.000	0.000	0.000	0.000
12	A	70	GLY	0	0.080	0.032	21.299	-0.076	-0.076	0.000	0.000	0.000	0.000
13	A	71	ALA	0	0.005	0.013	18.906	0.569	0.569	0.000	0.000	0.000	0.000
14	A	72	LEU	0	-0.024	-0.008	15.845	0.672	0.672	0.000	0.000	0.000	0.000
15	A	73	GLY	0	0.002	0.022	14.863	1.151	1.151	0.000	0.000	0.000	0.000
16	A	74	VAL	0	0.069	0.021	15.493	0.621	0.621	0.000	0.000	0.000	0.000
17	A	75	PRO	0	0.080	0.037	17.848	-0.745	-0.745	0.000	0.000	0.000	0.000
18	A	76	SER	0	-0.005	-0.009	20.369	-0.527	-0.527	0.000	0.000	0.000	0.000
19	A	77	PHE	0	-0.023	-0.024	17.191	-0.485	-0.485	0.000	0.000	0.000	0.000
20	A	78	VAL	0	-0.015	-0.005	22.548	-0.409	-0.409	0.000	0.000	0.000	0.000
21	A	79	VAL	0	-0.007	0.008	25.617	-0.558	-0.558	0.000	0.000	0.000	0.000
22	A	80	PRO	0	-0.044	-0.033	26.768	0.341	0.341	0.000	0.000	0.000	0.000
23	A	81	SER	0	0.013	0.013	24.214	0.208	0.208	0.000	0.000	0.000	0.000
24	A	82	SER	0	-0.017	-0.013	24.923	-0.374	-0.374	0.000	0.000	0.000	0.000
25	A	83	GLY	0	0.017	0.023	21.034	0.390	0.390	0.000	0.000	0.000	0.000
26	A	84	PRO	0	0.044	0.012	18.505	-0.675	-0.675	0.000	0.000	0.000	0.000
27	A	85	GLY	0	0.058	0.011	21.798	-0.081	-0.081	0.000	0.000	0.000	0.000
28	A	86	PRO	0	-0.018	0.010	25.022	-0.310	-0.310	0.000	0.000	0.000	0.000
29	A	87	ARG	1	0.961	0.969	27.603	-10.361	-10.361	0.000	0.000	0.000	0.000
30	A	88	ALA	0	-0.033	0.001	26.995	-0.354	-0.354	0.000	0.000	0.000	0.000
31	A	89	GLY	0	0.029	0.019	28.901	0.040	0.040	0.000	0.000	0.000	0.000
32	A	90	ALA	0	0.024	0.012	28.456	0.284	0.284	0.000	0.000	0.000	0.000
33	A	91	ARG	1	0.894	0.937	28.035	-10.438	-10.438	0.000	0.000	0.000	0.000
34	A	92	PRO	0	0.027	0.015	28.689	0.244	0.244	0.000	0.000	0.000	0.000
35	A	93	ARG	1	0.949	1.001	21.166	-13.284	-13.284	0.000	0.000	0.000	0.000
36	A	94	ARG	1	0.946	0.962	26.728	-10.406	-10.406	0.000	0.000	0.000	0.000
37	A	95	ARG	1	0.948	0.977	26.278	-9.615	-9.615	0.000	0.000	0.000	0.000
38	A	96	ILE	0	0.021	0.017	22.897	0.041	0.041	0.000	0.000	0.000	0.000
39	A	97	GLN	0	-0.048	-0.011	17.430	-0.739	-0.739	0.000	0.000	0.000	0.000
40	A	98	PRO	0	0.004	0.002	19.724	0.374	0.374	0.000	0.000	0.000	0.000
41	A	99	VAL	0	-0.002	0.005	17.432	-0.123	-0.123	0.000	0.000	0.000	0.000
42	A	100	PRO	0	0.043	0.021	12.518	0.081	0.081	0.000	0.000	0.000	0.000
43	A	101	TYR	0	-0.023	-0.002	13.564	-0.276	-0.276	0.000	0.000	0.000	0.000
44	A	102	ARG	1	0.940	0.972	6.770	-32.299	-32.299	0.000	0.000	0.000	0.000
45	A	103	LEU	0	-0.004	0.000	9.727	-0.987	-0.987	0.000	0.000	0.000	0.000
46	A	104	GLU	-1	-1.015	-1.009	9.091	26.395	26.395	0.000	0.000	0.000	0.000
47	A	105	LEU	0	0.047	0.014	8.644	-2.209	-2.209	0.000	0.000	0.000	0.000
48	A	106	ASP	-1	-0.932	-0.939	7.570	31.478	31.478	0.000	0.000	0.000	0.000
49	A	107	GLN	0	-0.010	-0.012	7.814	-0.160	-0.160	0.000	0.000	0.000	0.000
50	A	108	LYS	1	0.916	0.954	3.839	-36.634	-36.511	0.000	-0.030	-0.092	0.000
51	A	109	ILE	0	-0.003	-0.003	4.366	-2.758	-2.652	-0.001	-0.006	-0.098	0.000
52	A	110	SER	0	-0.092	-0.044	4.557	2.046	2.034	-0.001	-0.008	0.020	0.000
53	A	111	SER	0	0.020	0.012	7.002	-1.343	-1.343	0.000	0.000	0.000	0.000
54	A	112	ALA	0	0.047	0.014	9.644	0.378	0.378	0.000	0.000	0.000	0.000
55	A	113	ALA	0	0.002	0.016	11.312	-0.586	-0.586	0.000	0.000	0.000	0.000
56	A	114	CYS	0	-0.020	0.006	15.039	0.442	0.442	0.000	0.000	0.000	0.000
57	A	115	GLY	0	0.101	0.070	17.435	-0.439	-0.439	0.000	0.000	0.000	0.000
58	A	116	TYR	0	-0.051	-0.044	20.911	0.040	0.040	0.000	0.000	0.000	0.000
59	A	117	GLY	0	0.023	0.022	22.324	-0.313	-0.313	0.000	0.000	0.000	0.000
60	A	118	PHE	0	-0.046	-0.024	20.032	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	119	THR	0	-0.014	-0.025	13.861	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	120	LEU	0	0.039	0.027	15.015	-0.197	-0.197	0.000	0.000	0.000	0.000
63	A	121	LEU	0	-0.026	-0.020	9.436	0.974	0.974	0.000	0.000	0.000	0.000
64	A	122	SER	0	0.061	0.042	10.362	-0.270	-0.270	0.000	0.000	0.000	0.000
65	A	123	SER	0	0.010	0.006	8.449	1.347	1.347	0.000	0.000	0.000	0.000
66	A	124	LYS	1	0.968	0.988	9.362	-22.837	-22.837	0.000	0.000	0.000	0.000
67	A	125	THR	0	-0.017	-0.004	11.159	-0.961	-0.961	0.000	0.000	0.000	0.000
68	A	126	ALA	0	0.012	-0.005	12.520	-0.829	-0.829	0.000	0.000	0.000	0.000
69	A	127	ASP	-1	-0.880	-0.941	14.772	16.207	16.207	0.000	0.000	0.000	0.000
70	A	128	VAL	0	0.041	0.014	16.509	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	129	THR	0	-0.029	-0.003	15.124	-0.710	-0.710	0.000	0.000	0.000	0.000
72	A	130	LYS	1	0.785	0.907	13.317	-14.710	-14.710	0.000	0.000	0.000	0.000
73	A	131	VAL	0	0.028	-0.002	12.835	0.976	0.976	0.000	0.000	0.000	0.000
74	A	132	TRP	0	-0.009	0.000	10.651	0.213	0.213	0.000	0.000	0.000	0.000
75	A	133	GLY	0	0.037	0.013	14.466	0.283	0.283	0.000	0.000	0.000	0.000
76	A	134	MET	0	-0.048	-0.006	13.026	0.173	0.173	0.000	0.000	0.000	0.000
77	A	135	GLY	0	0.014	-0.010	18.384	0.047	0.047	0.000	0.000	0.000	0.000
78	A	136	LEU	0	-0.017	-0.010	21.215	-0.356	-0.356	0.000	0.000	0.000	0.000
79	A	137	ASN	0	0.044	0.014	23.742	0.362	0.362	0.000	0.000	0.000	0.000
80	A	138	LYS	1	0.937	0.972	25.629	-9.298	-9.298	0.000	0.000	0.000	0.000
81	A	139	ASP	-1	-0.893	-0.953	28.050	8.907	8.907	0.000	0.000	0.000	0.000
82	A	140	SER	0	0.011	-0.002	26.413	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	141	GLN	0	0.047	0.024	23.343	-0.071	-0.071	0.000	0.000	0.000	0.000
84	A	142	LEU	0	-0.056	-0.008	19.106	0.557	0.557	0.000	0.000	0.000	0.000
85	A	143	GLY	0	0.063	0.028	21.547	0.362	0.362	0.000	0.000	0.000	0.000
86	A	144	PHE	0	-0.023	-0.015	23.992	-0.092	-0.092	0.000	0.000	0.000	0.000
87	A	145	HIS	0	-0.054	-0.043	20.173	0.365	0.365	0.000	0.000	0.000	0.000
88	A	152	GLY	0	-0.011	0.008	25.394	-0.340	-0.340	0.000	0.000	0.000	0.000
89	A	153	GLY	0	-0.011	-0.009	27.431	0.218	0.218	0.000	0.000	0.000	0.000
90	A	154	GLY	0	0.073	0.051	29.881	0.028	0.028	0.000	0.000	0.000	0.000
91	A	155	TYR	0	-0.070	-0.041	26.864	-0.109	-0.109	0.000	0.000	0.000	0.000
92	A	156	GLU	-1	-0.897	-0.957	27.605	9.238	9.238	0.000	0.000	0.000	0.000
93	A	157	TYR	0	-0.064	-0.040	24.964	0.022	0.022	0.000	0.000	0.000	0.000
94	A	158	VAL	0	0.026	0.032	20.040	-0.081	-0.081	0.000	0.000	0.000	0.000
95	A	159	LEU	0	0.012	-0.005	21.037	0.377	0.377	0.000	0.000	0.000	0.000
96	A	160	GLU	-1	-0.954	-0.970	17.459	15.313	15.313	0.000	0.000	0.000	0.000
97	A	161	PRO	0	-0.033	-0.020	13.007	-0.540	-0.540	0.000	0.000	0.000	0.000
98	A	162	SER	0	-0.004	0.007	15.468	0.124	0.124	0.000	0.000	0.000	0.000
99	A	163	PRO	0	-0.021	-0.026	16.730	0.192	0.192	0.000	0.000	0.000	0.000
100	A	164	VAL	0	0.016	0.012	17.322	-0.653	-0.653	0.000	0.000	0.000	0.000
101	A	165	SER	0	-0.047	-0.015	19.044	0.123	0.123	0.000	0.000	0.000	0.000
102	A	166	LEU	0	0.029	-0.005	18.298	-0.119	-0.119	0.000	0.000	0.000	0.000
103	A	167	PRO	0	-0.015	0.004	22.429	0.097	0.097	0.000	0.000	0.000	0.000
104	A	168	LEU	0	-0.051	-0.025	19.868	-0.124	-0.124	0.000	0.000	0.000	0.000
105	A	169	ASP	-1	-0.822	-0.910	24.587	9.817	9.817	0.000	0.000	0.000	0.000
106	A	170	ARG	1	0.904	0.954	24.780	-10.474	-10.474	0.000	0.000	0.000	0.000
107	A	171	PRO	0	0.026	0.009	21.703	0.577	0.577	0.000	0.000	0.000	0.000
108	A	172	GLN	0	-0.011	-0.014	20.025	0.893	0.893	0.000	0.000	0.000	0.000
109	A	173	GLU	-1	-0.965	-0.975	20.519	12.002	12.002	0.000	0.000	0.000	0.000
110	A	174	THR	0	-0.063	-0.060	19.769	0.491	0.491	0.000	0.000	0.000	0.000
111	A	175	ARG	1	0.866	0.942	14.144	-17.153	-17.153	0.000	0.000	0.000	0.000
112	A	176	VAL	0	0.028	0.017	14.046	-0.659	-0.659	0.000	0.000	0.000	0.000
113	A	177	LEU	0	-0.055	-0.038	13.362	1.463	1.463	0.000	0.000	0.000	0.000
114	A	178	GLN	0	-0.042	-0.031	13.342	0.628	0.628	0.000	0.000	0.000	0.000
115	A	179	VAL	0	-0.002	0.011	13.060	-0.669	-0.669	0.000	0.000	0.000	0.000
116	A	180	SER	0	0.011	0.000	15.825	0.062	0.062	0.000	0.000	0.000	0.000
117	A	181	CYS	0	0.018	0.005	18.367	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	182	GLY	0	0.075	0.049	20.546	0.082	0.082	0.000	0.000	0.000	0.000
119	A	183	ARG	1	0.829	0.896	23.800	-8.922	-8.922	0.000	0.000	0.000	0.000
120	A	184	ALA	0	-0.026	-0.021	26.249	0.075	0.075	0.000	0.000	0.000	0.000
121	A	185	HIS	0	-0.023	0.003	25.387	-0.111	-0.111	0.000	0.000	0.000	0.000
122	A	186	SER	0	0.016	-0.017	20.268	0.418	0.418	0.000	0.000	0.000	0.000
123	A	187	LEU	0	-0.031	-0.020	20.642	-0.433	-0.433	0.000	0.000	0.000	0.000
124	A	188	VAL	0	-0.001	-0.010	17.025	0.764	0.764	0.000	0.000	0.000	0.000
125	A	189	LEU	0	0.005	0.022	17.913	-0.541	-0.541	0.000	0.000	0.000	0.000
126	A	190	THR	0	-0.031	-0.036	17.418	0.838	0.838	0.000	0.000	0.000	0.000
127	A	191	ASP	-1	-0.738	-0.866	18.041	14.068	14.068	0.000	0.000	0.000	0.000
128	A	192	ARG	1	0.831	0.900	19.563	-13.834	-13.834	0.000	0.000	0.000	0.000
129	A	193	GLU	-1	-0.770	-0.859	22.752	11.049	11.049	0.000	0.000	0.000	0.000
130	A	194	GLY	0	0.047	0.035	23.937	-0.346	-0.346	0.000	0.000	0.000	0.000
131	A	195	VAL	0	-0.017	-0.005	22.412	0.603	0.603	0.000	0.000	0.000	0.000
132	A	196	PHE	0	0.011	-0.004	22.062	-0.483	-0.483	0.000	0.000	0.000	0.000
133	A	197	SER	0	-0.049	-0.036	22.805	0.351	0.351	0.000	0.000	0.000	0.000
134	A	198	MET	0	0.006	0.004	21.367	-0.116	-0.116	0.000	0.000	0.000	0.000
135	A	199	GLY	0	0.043	0.019	25.325	0.235	0.235	0.000	0.000	0.000	0.000
136	A	200	ASN	0	-0.024	-0.014	27.096	-0.343	-0.343	0.000	0.000	0.000	0.000
137	A	201	ASN	0	-0.010	-0.016	29.862	0.308	0.308	0.000	0.000	0.000	0.000
138	A	202	SER	0	0.017	0.012	32.433	-0.144	-0.144	0.000	0.000	0.000	0.000
139	A	203	TYR	0	0.000	-0.003	33.133	-0.201	-0.201	0.000	0.000	0.000	0.000
140	A	204	GLY	0	0.016	0.016	34.088	-0.038	-0.038	0.000	0.000	0.000	0.000
141	A	205	GLN	0	0.083	0.036	28.916	-0.176	-0.176	0.000	0.000	0.000	0.000
142	A	206	CYS	0	-0.074	-0.017	28.150	0.410	0.410	0.000	0.000	0.000	0.000
143	A	207	GLY	0	0.019	-0.006	29.216	0.155	0.155	0.000	0.000	0.000	0.000
144	A	208	ARG	1	0.822	0.874	31.146	-8.860	-8.860	0.000	0.000	0.000	0.000
145	A	209	LYS	1	0.934	0.953	33.926	-7.159	-7.159	0.000	0.000	0.000	0.000
146	A	210	VAL	0	0.037	0.028	36.377	0.139	0.139	0.000	0.000	0.000	0.000
147	A	211	VAL	0	-0.054	-0.025	37.567	-0.250	-0.250	0.000	0.000	0.000	0.000
148	A	212	GLU	-1	-0.875	-0.948	38.992	7.173	7.173	0.000	0.000	0.000	0.000
149	A	213	ASN	0	-0.035	-0.013	41.139	0.032	0.032	0.000	0.000	0.000	0.000
150	A	214	GLU	-1	-0.817	-0.873	33.873	8.410	8.410	0.000	0.000	0.000	0.000
151	A	215	ILE	0	0.000	0.003	35.441	0.010	0.010	0.000	0.000	0.000	0.000
152	A	216	TYR	0	0.028	0.004	31.283	0.135	0.135	0.000	0.000	0.000	0.000
153	A	217	SER	0	0.038	0.039	30.799	0.258	0.258	0.000	0.000	0.000	0.000
154	A	218	GLU	-1	-0.958	-0.983	30.015	8.734	8.734	0.000	0.000	0.000	0.000
155	A	219	SER	0	0.002	0.006	29.862	-0.202	-0.202	0.000	0.000	0.000	0.000
156	A	220	HIS	0	0.018	-0.005	28.669	0.442	0.442	0.000	0.000	0.000	0.000
157	A	221	ARG	1	0.867	0.941	29.036	-8.179	-8.179	0.000	0.000	0.000	0.000
158	A	222	VAL	0	0.010	0.005	24.478	0.252	0.252	0.000	0.000	0.000	0.000
159	A	223	HIS	0	-0.068	-0.016	27.482	-0.187	-0.187	0.000	0.000	0.000	0.000
160	A	224	ARG	1	0.833	0.918	26.520	-9.991	-9.991	0.000	0.000	0.000	0.000
161	A	225	MET	0	-0.053	-0.012	26.458	-0.435	-0.435	0.000	0.000	0.000	0.000
162	A	226	GLN	0	0.034	-0.018	27.225	0.587	0.587	0.000	0.000	0.000	0.000
163	A	227	ASP	-1	-0.961	-0.948	29.371	8.205	8.205	0.000	0.000	0.000	0.000
164	A	228	PHE	0	-0.024	-0.021	27.551	0.002	0.002	0.000	0.000	0.000	0.000
165	A	229	ASP	-1	-0.905	-0.946	31.089	8.491	8.491	0.000	0.000	0.000	0.000
166	A	230	GLY	0	-0.016	-0.014	29.442	0.086	0.086	0.000	0.000	0.000	0.000
167	A	231	GLN	0	-0.058	-0.015	22.135	0.566	0.566	0.000	0.000	0.000	0.000
168	A	232	VAL	0	0.001	-0.001	22.292	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	233	VAL	0	-0.027	-0.025	20.590	0.467	0.467	0.000	0.000	0.000	0.000
170	A	234	GLN	0	-0.034	-0.023	19.025	0.507	0.507	0.000	0.000	0.000	0.000
171	A	235	VAL	0	-0.022	0.001	19.212	-0.619	-0.619	0.000	0.000	0.000	0.000
172	A	236	ALA	0	-0.019	-0.016	19.976	0.640	0.640	0.000	0.000	0.000	0.000
173	A	237	CYS	0	-0.041	-0.002	21.719	-0.383	-0.383	0.000	0.000	0.000	0.000
174	A	238	GLY	0	0.061	0.027	23.679	0.218	0.218	0.000	0.000	0.000	0.000
175	A	239	GLN	0	-0.038	-0.026	26.182	0.251	0.251	0.000	0.000	0.000	0.000
176	A	240	ASP	-1	-0.802	-0.894	28.165	9.162	9.162	0.000	0.000	0.000	0.000
177	A	241	HIS	0	-0.017	-0.012	28.781	-0.378	-0.378	0.000	0.000	0.000	0.000
178	A	242	SER	0	-0.036	-0.022	26.169	0.495	0.495	0.000	0.000	0.000	0.000
179	A	243	LEU	0	0.002	0.005	25.443	-0.369	-0.369	0.000	0.000	0.000	0.000
180	A	244	PHE	0	0.003	-0.024	24.681	0.494	0.494	0.000	0.000	0.000	0.000
181	A	245	LEU	0	0.006	0.025	23.002	-0.386	-0.386	0.000	0.000	0.000	0.000
182	A	246	THR	0	0.037	0.009	24.283	0.471	0.471	0.000	0.000	0.000	0.000
183	A	247	ASP	-1	-0.865	-0.949	24.790	10.697	10.697	0.000	0.000	0.000	0.000
184	A	248	LYS	1	0.890	0.950	26.243	-9.165	-9.165	0.000	0.000	0.000	0.000
185	A	249	GLY	0	0.004	0.023	28.111	-0.270	-0.270	0.000	0.000	0.000	0.000
186	A	250	GLU	-1	-0.833	-0.899	29.146	8.261	8.261	0.000	0.000	0.000	0.000
187	A	251	VAL	0	0.021	0.004	28.323	0.343	0.343	0.000	0.000	0.000	0.000
188	A	252	TYR	0	0.021	0.003	29.033	-0.325	-0.325	0.000	0.000	0.000	0.000
189	A	253	SER	0	-0.034	-0.043	29.267	0.284	0.284	0.000	0.000	0.000	0.000
190	A	254	CYS	0	-0.061	0.000	30.432	-0.117	-0.117	0.000	0.000	0.000	0.000
191	A	255	GLY	0	0.032	0.004	31.116	0.291	0.291	0.000	0.000	0.000	0.000
192	A	256	TRP	0	0.046	0.005	33.026	-0.301	-0.301	0.000	0.000	0.000	0.000
193	A	257	GLY	0	0.051	0.015	34.596	0.163	0.163	0.000	0.000	0.000	0.000
194	A	258	ALA	0	-0.022	0.010	37.234	-0.113	-0.113	0.000	0.000	0.000	0.000
195	A	259	ASP	-1	-0.775	-0.891	36.009	7.649	7.649	0.000	0.000	0.000	0.000
196	A	260	GLY	0	-0.016	-0.024	37.560	0.011	0.011	0.000	0.000	0.000	0.000
197	A	261	GLN	0	0.062	0.026	31.896	-0.133	-0.133	0.000	0.000	0.000	0.000
198	A	262	THR	0	0.006	-0.002	32.281	0.210	0.210	0.000	0.000	0.000	0.000
199	A	263	GLY	0	0.021	0.035	33.826	0.073	0.073	0.000	0.000	0.000	0.000
200	A	264	LEU	0	-0.036	-0.029	35.142	-0.050	-0.050	0.000	0.000	0.000	0.000
201	A	265	GLY	0	-0.013	-0.010	38.214	-0.161	-0.161	0.000	0.000	0.000	0.000
202	A	266	HIS	0	-0.067	-0.023	39.602	-0.279	-0.279	0.000	0.000	0.000	0.000
203	A	267	TYR	0	-0.006	-0.028	40.408	0.066	0.066	0.000	0.000	0.000	0.000
204	A	268	ASN	0	-0.044	-0.017	41.131	-0.050	-0.050	0.000	0.000	0.000	0.000
205	A	269	ILE	0	0.008	0.002	36.972	0.159	0.159	0.000	0.000	0.000	0.000
206	A	270	THR	0	-0.032	-0.002	35.423	-0.174	-0.174	0.000	0.000	0.000	0.000
207	A	271	SER	0	-0.008	-0.007	35.013	0.204	0.204	0.000	0.000	0.000	0.000
208	A	272	SER	0	-0.003	-0.003	33.965	0.139	0.139	0.000	0.000	0.000	0.000
209	A	273	PRO	0	-0.006	0.003	30.193	-0.084	-0.084	0.000	0.000	0.000	0.000
210	A	274	THR	0	0.007	0.002	32.341	-0.205	-0.205	0.000	0.000	0.000	0.000
211	A	275	LYS	1	0.830	0.908	33.522	-8.116	-8.116	0.000	0.000	0.000	0.000
212	A	276	LEU	0	-0.018	-0.001	32.053	-0.213	-0.213	0.000	0.000	0.000	0.000
213	A	277	GLY	0	0.033	0.014	35.262	0.014	0.014	0.000	0.000	0.000	0.000
214	A	278	GLY	0	-0.017	-0.016	37.212	0.130	0.130	0.000	0.000	0.000	0.000
215	A	279	ASP	-1	-0.819	-0.908	37.563	7.379	7.379	0.000	0.000	0.000	0.000
216	A	280	LEU	0	-0.048	-0.025	32.054	0.132	0.132	0.000	0.000	0.000	0.000
217	A	281	ALA	0	-0.017	-0.005	35.305	0.132	0.132	0.000	0.000	0.000	0.000
218	A	282	GLY	0	-0.007	-0.002	36.962	-0.109	-0.109	0.000	0.000	0.000	0.000
219	A	283	VAL	0	-0.043	-0.005	32.207	0.057	0.057	0.000	0.000	0.000	0.000
220	A	284	ASN	0	0.006	0.009	28.960	0.235	0.235	0.000	0.000	0.000	0.000
221	A	285	VAL	0	-0.019	-0.015	26.853	0.194	0.194	0.000	0.000	0.000	0.000
222	A	286	ILE	0	-0.021	-0.017	23.546	0.197	0.197	0.000	0.000	0.000	0.000
223	A	287	GLN	0	-0.007	0.000	19.567	0.374	0.374	0.000	0.000	0.000	0.000
224	A	288	VAL	0	0.019	0.020	23.123	-0.511	-0.511	0.000	0.000	0.000	0.000
225	A	289	ALA	0	-0.021	-0.009	22.662	0.627	0.627	0.000	0.000	0.000	0.000
226	A	290	THR	0	0.007	-0.030	23.481	-0.488	-0.488	0.000	0.000	0.000	0.000
227	A	291	TYR	0	-0.006	-0.019	20.946	0.340	0.340	0.000	0.000	0.000	0.000
228	A	292	GLY	0	0.015	0.023	24.813	-0.085	-0.085	0.000	0.000	0.000	0.000
229	A	293	ASP	-1	-0.811	-0.908	28.348	8.896	8.896	0.000	0.000	0.000	0.000
230	A	294	CYS	0	-0.034	0.006	30.116	-0.202	-0.202	0.000	0.000	0.000	0.000
231	A	295	CYS	0	-0.047	-0.003	28.451	0.479	0.479	0.000	0.000	0.000	0.000
232	A	296	LEU	0	0.042	0.011	26.932	-0.249	-0.249	0.000	0.000	0.000	0.000
233	A	297	ALA	0	-0.016	-0.010	27.176	0.321	0.321	0.000	0.000	0.000	0.000
234	A	298	VAL	0	0.012	0.010	25.184	-0.244	-0.244	0.000	0.000	0.000	0.000
235	A	299	SER	0	0.010	0.017	27.341	0.208	0.208	0.000	0.000	0.000	0.000
236	A	300	ALA	0	0.013	0.001	27.583	0.190	0.190	0.000	0.000	0.000	0.000
237	A	301	ASP	-1	-0.973	-0.988	28.664	9.020	9.020	0.000	0.000	0.000	0.000
238	A	302	GLY	0	-0.066	-0.042	29.125	-0.151	-0.151	0.000	0.000	0.000	0.000
239	A	303	GLY	0	0.046	0.040	30.171	-0.092	-0.092	0.000	0.000	0.000	0.000
240	A	304	LEU	0	-0.012	-0.005	28.799	0.383	0.383	0.000	0.000	0.000	0.000
241	A	305	PHE	0	0.033	0.012	30.933	-0.300	-0.300	0.000	0.000	0.000	0.000
242	A	306	GLY	0	0.026	0.006	31.134	0.350	0.350	0.000	0.000	0.000	0.000
243	A	307	TRP	0	-0.064	-0.041	29.881	-0.236	-0.236	0.000	0.000	0.000	0.000
244	A	308	GLY	0	0.021	0.010	33.167	0.270	0.270	0.000	0.000	0.000	0.000
245	A	309	ASN	0	-0.040	-0.035	33.868	-0.126	-0.126	0.000	0.000	0.000	0.000
246	A	310	SER	0	-0.020	-0.024	34.763	0.254	0.254	0.000	0.000	0.000	0.000
247	A	311	GLU	-1	-0.886	-0.948	37.134	7.333	7.333	0.000	0.000	0.000	0.000
248	A	312	TYR	0	-0.040	-0.018	34.513	-0.069	-0.069	0.000	0.000	0.000	0.000
249	A	313	LEU	0	0.013	-0.003	35.626	0.155	0.155	0.000	0.000	0.000	0.000
250	A	314	GLN	0	0.046	0.022	31.984	-0.182	-0.182	0.000	0.000	0.000	0.000
251	A	315	LEU	0	0.002	0.001	33.734	0.102	0.102	0.000	0.000	0.000	0.000
252	A	316	ALA	0	0.058	0.029	36.917	-0.154	-0.154	0.000	0.000	0.000	0.000
253	A	317	SER	0	-0.061	-0.016	37.819	-0.151	-0.151	0.000	0.000	0.000	0.000
254	A	318	VAL	0	-0.036	-0.017	39.084	-0.112	-0.112	0.000	0.000	0.000	0.000
255	A	319	THR	0	-0.074	-0.037	40.591	-0.205	-0.205	0.000	0.000	0.000	0.000
256	A	320	ASP	-1	-0.829	-0.903	42.544	6.503	6.503	0.000	0.000	0.000	0.000
257	A	321	SER	0	-0.126	-0.056	42.882	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	322	THR	0	0.061	0.019	40.409	0.095	0.095	0.000	0.000	0.000	0.000
259	A	323	GLN	0	-0.021	0.004	39.084	0.061	0.061	0.000	0.000	0.000	0.000
260	A	324	VAL	0	-0.011	0.025	37.678	-0.209	-0.209	0.000	0.000	0.000	0.000
261	A	325	ASN	0	0.053	0.035	37.540	0.211	0.211	0.000	0.000	0.000	0.000
262	A	326	VAL	0	-0.034	-0.007	38.957	0.006	0.006	0.000	0.000	0.000	0.000
263	A	327	PRO	0	-0.022	-0.006	34.637	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	328	ARG	1	0.936	0.975	36.266	-7.282	-7.282	0.000	0.000	0.000	0.000
265	A	329	CYS	0	0.005	-0.013	35.825	0.279	0.279	0.000	0.000	0.000	0.000
266	A	330	LEU	0	-0.038	-0.017	32.768	-0.156	-0.156	0.000	0.000	0.000	0.000
267	A	331	HIS	0	-0.013	-0.011	35.026	0.158	0.158	0.000	0.000	0.000	0.000
268	A	332	PHE	0	0.076	0.026	33.418	-0.138	-0.138	0.000	0.000	0.000	0.000
269	A	333	SER	0	-0.009	-0.012	35.641	0.111	0.111	0.000	0.000	0.000	0.000
270	A	334	GLY	0	0.005	-0.003	36.226	-0.052	-0.052	0.000	0.000	0.000	0.000
271	A	335	VAL	0	0.013	0.029	30.288	0.185	0.185	0.000	0.000	0.000	0.000
272	A	336	GLY	0	-0.012	0.004	31.249	0.280	0.280	0.000	0.000	0.000	0.000
273	A	337	LYS	1	0.928	0.961	29.833	-9.194	-9.194	0.000	0.000	0.000	0.000
274	A	338	VAL	0	0.044	0.015	26.542	0.346	0.346	0.000	0.000	0.000	0.000
275	A	339	ARG	1	0.894	0.934	23.186	-10.792	-10.792	0.000	0.000	0.000	0.000
276	A	340	GLN	0	-0.017	-0.022	17.792	0.511	0.511	0.000	0.000	0.000	0.000
277	A	341	ALA	0	0.044	0.016	22.584	-0.408	-0.408	0.000	0.000	0.000	0.000
278	A	342	ALA	0	-0.055	-0.030	21.098	0.540	0.540	0.000	0.000	0.000	0.000
279	A	343	CYS	0	0.004	-0.005	22.911	-0.479	-0.479	0.000	0.000	0.000	0.000
280	A	344	GLY	0	0.025	0.026	24.454	0.343	0.343	0.000	0.000	0.000	0.000
281	A	345	GLY	0	-0.061	-0.045	25.903	-0.239	-0.239	0.000	0.000	0.000	0.000
282	A	346	THR	0	-0.024	-0.021	28.883	-0.177	-0.177	0.000	0.000	0.000	0.000
283	A	347	GLY	0	0.004	0.021	28.963	-0.245	-0.245	0.000	0.000	0.000	0.000
284	A	348	CYS	0	-0.057	-0.018	27.176	0.211	0.211	0.000	0.000	0.000	0.000
285	A	349	ALA	0	0.039	0.012	23.910	-0.073	-0.073	0.000	0.000	0.000	0.000
286	A	350	VAL	0	-0.007	0.000	25.032	0.156	0.156	0.000	0.000	0.000	0.000
287	A	351	LEU	0	-0.020	0.004	20.109	0.045	0.045	0.000	0.000	0.000	0.000
288	A	352	ASN	0	0.042	0.012	24.249	0.301	0.301	0.000	0.000	0.000	0.000
289	A	353	GLY	0	-0.052	-0.042	25.029	0.403	0.403	0.000	0.000	0.000	0.000
290	A	354	GLU	-1	-0.972	-0.979	26.254	9.759	9.759	0.000	0.000	0.000	0.000
291	A	355	GLY	0	0.030	0.027	23.100	0.184	0.184	0.000	0.000	0.000	0.000
292	A	356	HIS	0	0.022	0.001	23.850	0.453	0.453	0.000	0.000	0.000	0.000
293	A	357	VAL	0	0.009	-0.006	22.432	0.080	0.080	0.000	0.000	0.000	0.000
294	A	358	PHE	0	-0.009	-0.010	25.518	-0.340	-0.340	0.000	0.000	0.000	0.000
295	A	359	VAL	0	-0.011	-0.011	26.472	0.284	0.284	0.000	0.000	0.000	0.000
296	A	360	TRP	0	-0.021	-0.014	28.891	-0.098	-0.098	0.000	0.000	0.000	0.000
297	A	361	GLY	0	0.023	0.035	30.804	0.311	0.311	0.000	0.000	0.000	0.000
298	A	362	TYR	0	0.061	0.010	32.603	-0.132	-0.132	0.000	0.000	0.000	0.000
299	A	363	GLY	0	0.007	0.016	31.215	0.284	0.284	0.000	0.000	0.000	0.000
300	A	364	ILE	0	-0.067	-0.021	28.836	-0.128	-0.128	0.000	0.000	0.000	0.000
301	A	365	LEU	0	0.062	0.020	28.276	0.424	0.424	0.000	0.000	0.000	0.000
302	A	366	GLY	0	0.030	0.014	27.579	0.304	0.304	0.000	0.000	0.000	0.000
303	A	367	LYS	1	0.891	0.951	28.425	-8.727	-8.727	0.000	0.000	0.000	0.000
304	A	368	GLY	0	0.010	-0.003	31.240	-0.281	-0.281	0.000	0.000	0.000	0.000
305	A	369	PRO	0	-0.023	-0.042	33.149	0.027	0.027	0.000	0.000	0.000	0.000
306	A	370	ASN	0	-0.005	-0.001	35.451	-0.139	-0.139	0.000	0.000	0.000	0.000
307	A	371	LEU	0	-0.031	0.007	32.462	-0.154	-0.154	0.000	0.000	0.000	0.000
308	A	372	VAL	0	-0.006	0.000	34.121	0.228	0.228	0.000	0.000	0.000	0.000
309	A	373	GLU	-1	-0.923	-0.971	35.016	7.573	7.573	0.000	0.000	0.000	0.000
310	A	374	SER	0	-0.042	-0.042	35.237	-0.154	-0.154	0.000	0.000	0.000	0.000
311	A	375	ALA	0	0.045	0.030	35.765	0.166	0.166	0.000	0.000	0.000	0.000
312	A	376	VAL	0	-0.039	-0.018	36.086	0.013	0.013	0.000	0.000	0.000	0.000
313	A	377	PRO	0	-0.054	-0.020	31.091	0.110	0.110	0.000	0.000	0.000	0.000
314	A	378	GLU	-1	-0.832	-0.910	32.195	8.094	8.094	0.000	0.000	0.000	0.000
315	A	379	MET	0	-0.053	-0.013	29.446	0.222	0.222	0.000	0.000	0.000	0.000
316	A	380	ILE	0	-0.002	-0.013	25.454	-0.222	-0.222	0.000	0.000	0.000	0.000
317	A	381	PRO	0	-0.028	-0.018	28.397	0.117	0.117	0.000	0.000	0.000	0.000
318	A	382	PRO	0	0.098	0.044	26.403	0.282	0.282	0.000	0.000	0.000	0.000
319	A	383	THR	0	0.017	0.012	26.063	0.389	0.389	0.000	0.000	0.000	0.000
320	A	384	LEU	0	-0.057	-0.025	26.522	0.183	0.183	0.000	0.000	0.000	0.000
321	A	385	PHE	0	-0.046	-0.024	21.507	0.364	0.364	0.000	0.000	0.000	0.000
322	A	386	GLY	0	0.014	-0.002	22.014	0.623	0.623	0.000	0.000	0.000	0.000
323	A	387	LEU	0	-0.068	-0.001	23.897	-0.017	-0.017	0.000	0.000	0.000	0.000
324	A	388	THR	0	-0.010	-0.028	26.238	-0.345	-0.345	0.000	0.000	0.000	0.000
325	A	389	GLU	-1	-0.896	-0.957	28.664	9.360	9.360	0.000	0.000	0.000	0.000
326	A	390	PHE	0	-0.058	-0.013	25.020	-0.088	-0.088	0.000	0.000	0.000	0.000
327	A	391	ASN	0	-0.079	-0.039	22.814	0.491	0.491	0.000	0.000	0.000	0.000
328	A	392	PRO	0	0.060	0.031	25.657	0.122	0.122	0.000	0.000	0.000	0.000
329	A	393	GLU	-1	-0.851	-0.935	22.299	12.958	12.958	0.000	0.000	0.000	0.000
330	A	394	ILE	0	-0.066	-0.014	20.594	0.564	0.564	0.000	0.000	0.000	0.000
331	A	395	GLN	0	0.010	0.009	21.153	-0.445	-0.445	0.000	0.000	0.000	0.000
332	A	396	VAL	0	-0.037	-0.011	18.812	0.914	0.914	0.000	0.000	0.000	0.000
333	A	397	SER	0	-0.005	-0.006	15.663	-0.087	-0.087	0.000	0.000	0.000	0.000
334	A	398	ARG	1	0.920	0.957	13.749	-16.587	-16.587	0.000	0.000	0.000	0.000
335	A	399	ILE	0	-0.004	0.027	16.680	0.131	0.131	0.000	0.000	0.000	0.000
336	A	400	ARG	1	0.776	0.854	13.567	-16.471	-16.471	0.000	0.000	0.000	0.000
337	A	401	CYS	0	0.012	0.010	18.265	-0.266	-0.266	0.000	0.000	0.000	0.000
338	A	402	GLY	0	0.035	0.022	20.179	0.406	0.406	0.000	0.000	0.000	0.000
339	A	403	LEU	0	-0.019	-0.002	21.500	-0.356	-0.356	0.000	0.000	0.000	0.000
340	A	404	SER	0	-0.012	-0.016	24.672	-0.495	-0.495	0.000	0.000	0.000	0.000
341	A	405	HIS	0	-0.016	0.003	18.752	-0.685	-0.685	0.000	0.000	0.000	0.000
342	A	406	PHE	0	0.020	0.007	21.463	0.114	0.114	0.000	0.000	0.000	0.000
343	A	407	ALA	0	0.005	-0.005	16.368	0.315	0.315	0.000	0.000	0.000	0.000
344	A	408	ALA	0	0.020	0.008	17.860	-0.277	-0.277	0.000	0.000	0.000	0.000
345	A	409	LEU	0	-0.009	0.005	10.861	0.313	0.313	0.000	0.000	0.000	0.000
346	A	410	THR	0	0.050	0.018	15.334	-0.291	-0.291	0.000	0.000	0.000	0.000
347	A	411	ASN	0	-0.020	-0.026	15.326	1.290	1.290	0.000	0.000	0.000	0.000
348	A	412	LYS	1	0.926	0.978	16.418	-15.291	-15.291	0.000	0.000	0.000	0.000
349	A	413	GLY	0	0.049	0.034	12.392	0.729	0.729	0.000	0.000	0.000	0.000
350	A	414	GLU	-1	-0.995	-1.006	12.293	17.211	17.211	0.000	0.000	0.000	0.000
351	A	415	LEU	0	0.019	0.010	12.693	-0.388	-0.388	0.000	0.000	0.000	0.000
352	A	416	PHE	0	-0.010	-0.011	15.033	-0.413	-0.413	0.000	0.000	0.000	0.000
353	A	417	VAL	0	-0.019	-0.012	17.474	0.124	0.124	0.000	0.000	0.000	0.000
354	A	418	TRP	0	-0.014	-0.017	20.082	-0.141	-0.141	0.000	0.000	0.000	0.000
355	A	419	GLY	0	0.078	0.043	23.505	0.207	0.207	0.000	0.000	0.000	0.000
356	A	420	LYS	1	0.853	0.921	26.156	-9.483	-9.483	0.000	0.000	0.000	0.000
357	A	421	ASN	0	-0.003	-0.008	24.085	0.737	0.737	0.000	0.000	0.000	0.000
358	A	422	ILE	0	0.003	-0.009	24.920	-0.377	-0.377	0.000	0.000	0.000	0.000
359	A	423	ARG	1	0.874	0.922	24.311	-10.056	-10.056	0.000	0.000	0.000	0.000
360	A	424	GLY	0	0.073	0.027	23.017	0.356	0.356	0.000	0.000	0.000	0.000
361	A	425	CYS	0	-0.012	0.024	20.146	0.565	0.565	0.000	0.000	0.000	0.000
362	A	426	LEU	0	0.031	0.016	19.155	0.569	0.569	0.000	0.000	0.000	0.000
363	A	427	GLY	0	0.009	0.018	17.658	0.530	0.530	0.000	0.000	0.000	0.000
364	A	428	ILE	0	0.005	-0.011	18.112	0.647	0.647	0.000	0.000	0.000	0.000
365	A	429	GLY	0	-0.022	-0.003	20.708	-0.394	-0.394	0.000	0.000	0.000	0.000
366	A	430	ARG	1	0.884	0.954	22.489	-11.473	-11.473	0.000	0.000	0.000	0.000
367	A	431	LEU	0	-0.013	-0.031	24.913	0.308	0.308	0.000	0.000	0.000	0.000
368	A	432	GLU	-1	-0.905	-0.948	27.129	10.056	10.056	0.000	0.000	0.000	0.000
369	A	433	ASP	-1	-0.793	-0.899	27.183	10.170	10.170	0.000	0.000	0.000	0.000
370	A	434	GLN	0	-0.019	-0.010	24.486	-0.209	-0.209	0.000	0.000	0.000	0.000
371	A	435	TYR	0	0.028	0.018	27.291	0.075	0.075	0.000	0.000	0.000	0.000
372	A	436	PHE	0	0.001	0.011	27.790	-0.252	-0.252	0.000	0.000	0.000	0.000
373	A	437	PRO	0	0.004	0.010	22.810	0.231	0.231	0.000	0.000	0.000	0.000
374	A	438	TRP	0	0.014	0.004	21.588	-0.414	-0.414	0.000	0.000	0.000	0.000
375	A	439	ARG	1	0.963	0.996	14.702	-17.064	-17.064	0.000	0.000	0.000	0.000
376	A	440	VAL	0	-0.002	0.002	14.563	-0.302	-0.302	0.000	0.000	0.000	0.000
377	A	441	THR	0	-0.036	-0.020	14.739	0.653	0.653	0.000	0.000	0.000	0.000
378	A	442	MET	0	-0.005	-0.001	9.277	0.019	0.019	0.000	0.000	0.000	0.000
379	A	443	PRO	0	-0.044	-0.014	9.254	0.234	0.234	0.000	0.000	0.000	0.000
380	A	444	GLY	0	0.020	-0.006	6.356	4.675	4.675	0.000	0.000	0.000	0.000
381	A	445	GLU	-1	-0.936	-0.942	6.275	25.304	25.304	0.000	0.000	0.000	0.000
382	A	446	PRO	0	-0.047	-0.044	6.775	3.167	3.167	0.000	0.000	0.000	0.000
383	A	447	VAL	0	-0.007	-0.004	5.566	-0.136	-0.136	0.000	0.000	0.000	0.000
384	A	448	ASP	-1	-0.784	-0.875	7.930	17.239	17.239	0.000	0.000	0.000	0.000
385	A	449	VAL	0	-0.043	-0.026	9.135	1.267	1.267	0.000	0.000	0.000	0.000
386	A	450	ALA	0	0.000	0.015	11.756	-0.750	-0.750	0.000	0.000	0.000	0.000
387	A	451	CYS	0	-0.041	-0.029	14.125	0.505	0.505	0.000	0.000	0.000	0.000
388	A	452	GLY	0	0.082	0.039	17.421	-0.321	-0.321	0.000	0.000	0.000	0.000
389	A	453	VAL	0	-0.003	-0.008	19.991	-0.247	-0.247	0.000	0.000	0.000	0.000
390	A	454	ASP	-1	-0.886	-0.959	22.702	11.542	11.542	0.000	0.000	0.000	0.000
391	A	455	HIS	0	-0.051	-0.025	16.806	-0.176	-0.176	0.000	0.000	0.000	0.000
392	A	456	MET	0	-0.007	0.007	14.327	-0.428	-0.428	0.000	0.000	0.000	0.000
393	A	457	VAL	0	0.016	0.012	9.896	0.571	0.571	0.000	0.000	0.000	0.000
394	A	458	THR	0	-0.005	0.000	7.912	-0.696	-0.696	0.000	0.000	0.000	0.000
395	A	459	LEU	0	-0.029	-0.003	5.030	1.586	1.586	0.000	0.000	0.000	0.000
396	A	460	ALA	0	0.047	0.012	4.057	-1.665	-1.302	-0.001	-0.054	-0.308	0.000
397	A	461	LYS	1	0.950	0.968	2.203	-63.085	-58.004	4.290	-4.777	-4.594	-0.014
398	A	462	SER	0	-0.026	-0.026	1.620	-40.727	-47.530	20.199	-7.650	-5.746	0.061

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Interactive mode: IFIE and PIEDA for fragment #1(A:59:ASP)