FMO DATABASE

FMODB ID: 437ZN

Calculation Name: 4HNM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HNM

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WYA6

Base Structure: X-ray

Registration Date: 2023-06-20

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	489
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9185995.580921
FMO2-HF: Nuclear repulsion	8985693.506987
FMO2-HF: Total energy	-200302.073933
FMO2-MP2: Total energy	-200875.655073

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:75:GLU)

Summations of interaction energy for fragment #1(A:75:GLU)

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.
265.342	268.105	0.777	-1.621	-1.918	-0.012

Interaction energy analysis for fragmet #1(A:75:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -1.023 / q_NPA : -1.028

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	77	LEU	0	0.019	0.005	2.614	-0.936	1.689	0.778	-1.619	-1.784	-0.012
4	A	78	ASP	-1	-0.832	-0.898	5.276	36.370	36.508	-0.001	-0.002	-0.134	0.000
5	A	79	GLU	-1	-0.785	-0.909	7.361	22.034	22.034	0.000	0.000	0.000	0.000
6	A	80	SER	0	-0.127	-0.077	8.810	-2.621	-2.621	0.000	0.000	0.000	0.000
7	A	81	SER	0	-0.048	-0.065	6.625	-2.150	-2.150	0.000	0.000	0.000	0.000
8	A	82	VAL	0	0.156	0.096	8.655	-1.525	-1.525	0.000	0.000	0.000	0.000
9	A	83	LYS	1	0.988	1.010	11.468	-22.056	-22.056	0.000	0.000	0.000	0.000
10	A	84	LYS	1	0.800	0.899	7.329	-29.818	-29.818	0.000	0.000	0.000	0.000
11	A	85	MET	0	-0.023	0.002	11.863	-0.190	-0.190	0.000	0.000	0.000	0.000
12	A	86	ILE	0	0.102	0.067	13.915	-0.866	-0.866	0.000	0.000	0.000	0.000
13	A	87	LEU	0	-0.012	-0.014	16.689	-0.911	-0.911	0.000	0.000	0.000	0.000
14	A	88	THR	0	-0.067	-0.037	15.424	-0.860	-0.860	0.000	0.000	0.000	0.000
15	A	89	PHE	0	0.094	0.050	18.315	-0.606	-0.606	0.000	0.000	0.000	0.000
16	A	90	GLU	-1	-0.889	-0.962	20.170	11.415	11.415	0.000	0.000	0.000	0.000
17	A	91	LYS	1	0.813	0.930	19.068	-14.796	-14.796	0.000	0.000	0.000	0.000
18	A	92	ARG	1	0.963	0.969	17.110	-14.848	-14.848	0.000	0.000	0.000	0.000
19	A	93	SER	0	0.118	0.084	23.669	-0.504	-0.504	0.000	0.000	0.000	0.000
20	A	94	TYR	0	0.020	0.003	25.996	-0.600	-0.600	0.000	0.000	0.000	0.000
21	A	95	LYS	1	0.800	0.896	24.940	-11.540	-11.540	0.000	0.000	0.000	0.000
22	A	96	ASN	0	-0.003	-0.012	27.422	-0.370	-0.370	0.000	0.000	0.000	0.000
23	A	97	GLN	0	0.020	0.018	29.170	-0.204	-0.204	0.000	0.000	0.000	0.000
24	A	98	GLU	-1	-1.032	-1.027	30.507	9.129	9.129	0.000	0.000	0.000	0.000
25	A	99	LEU	0	-0.029	0.019	32.476	-0.386	-0.386	0.000	0.000	0.000	0.000
26	A	100	ARG	1	0.876	0.941	34.528	-8.248	-8.248	0.000	0.000	0.000	0.000
27	A	101	ILE	0	-0.096	-0.048	36.895	-0.291	-0.291	0.000	0.000	0.000	0.000
28	A	102	LYS	1	0.988	1.023	37.362	-7.151	-7.151	0.000	0.000	0.000	0.000
29	A	103	PHE	0	0.001	-0.045	38.202	-0.268	-0.268	0.000	0.000	0.000	0.000
30	A	104	PRO	0	0.008	0.062	36.333	0.022	0.022	0.000	0.000	0.000	0.000
31	A	105	ASP	-1	-0.763	-0.965	31.725	9.170	9.170	0.000	0.000	0.000	0.000
32	A	106	ASN	0	-0.079	-0.052	32.678	-0.166	-0.166	0.000	0.000	0.000	0.000
33	A	107	PRO	0	-0.057	0.005	33.239	-0.219	-0.219	0.000	0.000	0.000	0.000
34	A	108	GLU	-1	-0.830	-0.914	26.856	10.789	10.789	0.000	0.000	0.000	0.000
35	A	109	LYS	1	0.789	0.854	26.582	-10.517	-10.517	0.000	0.000	0.000	0.000
36	A	110	PHE	0	0.021	0.002	30.417	-0.067	-0.067	0.000	0.000	0.000	0.000
37	A	111	MET	0	0.011	0.030	29.897	0.167	0.167	0.000	0.000	0.000	0.000
38	A	112	GLU	-1	-0.820	-0.918	24.682	11.111	11.111	0.000	0.000	0.000	0.000
39	A	113	SER	0	-0.015	0.018	25.664	0.200	0.200	0.000	0.000	0.000	0.000
40	A	114	GLU	-1	-0.900	-0.971	26.147	9.494	9.494	0.000	0.000	0.000	0.000
41	A	115	LEU	0	-0.086	-0.031	23.754	0.234	0.234	0.000	0.000	0.000	0.000
42	A	116	ASP	-1	-0.877	-0.928	22.030	12.647	12.647	0.000	0.000	0.000	0.000
43	A	117	LEU	0	-0.084	-0.054	21.171	0.622	0.622	0.000	0.000	0.000	0.000
44	A	118	ASN	0	0.031	0.008	22.512	0.177	0.177	0.000	0.000	0.000	0.000
45	A	119	ASP	-1	-0.846	-0.938	17.855	13.651	13.651	0.000	0.000	0.000	0.000
46	A	120	ILE	0	-0.029	0.007	15.736	0.761	0.761	0.000	0.000	0.000	0.000
47	A	121	ILE	0	0.032	0.010	17.292	0.656	0.656	0.000	0.000	0.000	0.000
48	A	122	GLN	0	-0.062	-0.016	16.735	0.560	0.560	0.000	0.000	0.000	0.000
49	A	123	GLU	-1	-0.995	-1.005	13.068	18.190	18.190	0.000	0.000	0.000	0.000
50	A	124	MET	0	-0.098	-0.063	13.487	0.981	0.981	0.000	0.000	0.000	0.000
51	A	125	HIS	0	0.120	0.066	15.202	0.551	0.551	0.000	0.000	0.000	0.000
52	A	126	VAL	0	-0.025	-0.009	9.015	0.303	0.303	0.000	0.000	0.000	0.000
53	A	127	VAL	0	-0.030	0.032	12.168	1.402	1.402	0.000	0.000	0.000	0.000
54	A	128	ALA	0	0.080	0.047	13.741	0.301	0.301	0.000	0.000	0.000	0.000
55	A	129	THR	0	-0.137	-0.116	11.470	0.595	0.595	0.000	0.000	0.000	0.000
56	A	130	MET	0	-0.101	-0.048	8.580	2.221	2.221	0.000	0.000	0.000	0.000
57	A	131	PRO	0	0.094	0.059	13.120	0.016	0.016	0.000	0.000	0.000	0.000
58	A	132	ASP	-1	-0.944	-0.980	15.409	16.479	16.479	0.000	0.000	0.000	0.000
59	A	133	LEU	0	-0.074	-0.031	11.270	-0.287	-0.287	0.000	0.000	0.000	0.000
60	A	134	TYR	0	0.078	0.032	15.490	0.256	0.256	0.000	0.000	0.000	0.000
61	A	135	HIS	0	0.029	0.013	16.675	-0.142	-0.142	0.000	0.000	0.000	0.000
62	A	136	LEU	0	-0.068	-0.038	14.041	-0.373	-0.373	0.000	0.000	0.000	0.000
63	A	137	LEU	0	0.022	-0.003	17.754	-0.326	-0.326	0.000	0.000	0.000	0.000
64	A	138	VAL	0	0.010	0.015	19.932	-0.594	-0.594	0.000	0.000	0.000	0.000
65	A	139	GLU	-1	-0.957	-0.970	20.254	13.795	13.795	0.000	0.000	0.000	0.000
66	A	140	LEU	0	-0.101	-0.056	17.987	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	141	ASN	0	-0.066	-0.041	22.190	-0.062	-0.062	0.000	0.000	0.000	0.000
68	A	142	ALA	0	0.057	0.044	20.826	-0.211	-0.211	0.000	0.000	0.000	0.000
69	A	143	VAL	0	0.076	0.038	22.832	-0.283	-0.283	0.000	0.000	0.000	0.000
70	A	144	GLN	0	0.007	-0.007	24.715	-0.304	-0.304	0.000	0.000	0.000	0.000
71	A	145	SER	0	-0.051	-0.024	25.217	-0.516	-0.516	0.000	0.000	0.000	0.000
72	A	146	LEU	0	-0.001	-0.006	21.771	-0.205	-0.205	0.000	0.000	0.000	0.000
73	A	147	LEU	0	0.015	0.019	26.199	-0.229	-0.229	0.000	0.000	0.000	0.000
74	A	148	GLY	0	-0.023	-0.008	29.695	-0.290	-0.290	0.000	0.000	0.000	0.000
75	A	149	LEU	0	-0.037	-0.012	25.498	-0.219	-0.219	0.000	0.000	0.000	0.000
76	A	150	LEU	0	0.019	0.016	29.417	-0.102	-0.102	0.000	0.000	0.000	0.000
77	A	151	GLY	0	-0.077	-0.036	31.590	-0.247	-0.247	0.000	0.000	0.000	0.000
78	A	152	HIS	0	-0.022	-0.012	30.471	-0.332	-0.332	0.000	0.000	0.000	0.000
79	A	153	ASP	-1	-0.974	-0.988	33.439	8.014	8.014	0.000	0.000	0.000	0.000
80	A	154	ASN	0	-0.067	-0.034	31.586	-0.138	-0.138	0.000	0.000	0.000	0.000
81	A	155	THR	0	0.021	0.012	31.887	0.286	0.286	0.000	0.000	0.000	0.000
82	A	156	ASP	-1	-0.866	-0.941	28.372	9.490	9.490	0.000	0.000	0.000	0.000
83	A	157	VAL	0	-0.022	-0.011	26.783	0.343	0.343	0.000	0.000	0.000	0.000
84	A	158	SER	0	-0.035	-0.003	27.232	0.157	0.157	0.000	0.000	0.000	0.000
85	A	159	ILE	0	0.043	0.015	27.091	0.156	0.156	0.000	0.000	0.000	0.000
86	A	160	ALA	0	0.001	0.023	23.486	0.269	0.269	0.000	0.000	0.000	0.000
87	A	161	VAL	0	-0.002	-0.003	23.427	0.484	0.484	0.000	0.000	0.000	0.000
88	A	162	VAL	0	-0.035	-0.014	24.950	0.227	0.227	0.000	0.000	0.000	0.000
89	A	163	ASP	-1	-0.931	-0.980	22.605	12.268	12.268	0.000	0.000	0.000	0.000
90	A	164	LEU	0	0.011	0.015	18.708	0.314	0.314	0.000	0.000	0.000	0.000
91	A	165	LEU	0	-0.034	-0.027	21.783	0.276	0.276	0.000	0.000	0.000	0.000
92	A	166	GLN	0	-0.020	0.045	23.070	-0.124	-0.124	0.000	0.000	0.000	0.000
93	A	167	GLU	-1	-0.949	-0.963	18.005	14.765	14.765	0.000	0.000	0.000	0.000
94	A	168	LEU	0	-0.094	-0.068	18.246	0.436	0.436	0.000	0.000	0.000	0.000
95	A	169	THR	0	-0.076	-0.108	20.985	-0.089	-0.089	0.000	0.000	0.000	0.000
96	A	170	ASP	-1	-0.842	-0.909	22.171	11.978	11.978	0.000	0.000	0.000	0.000
97	A	171	ILE	0	0.047	0.026	23.866	0.385	0.385	0.000	0.000	0.000	0.000
98	A	172	ASP	-1	-0.939	-0.959	22.736	12.214	12.214	0.000	0.000	0.000	0.000
99	A	173	THR	0	-0.041	-0.039	19.378	0.380	0.380	0.000	0.000	0.000	0.000
100	A	174	LEU	0	-0.083	-0.051	20.756	0.396	0.396	0.000	0.000	0.000	0.000
101	A	175	HIS	0	-0.026	-0.001	23.361	-0.240	-0.240	0.000	0.000	0.000	0.000
102	A	176	GLU	-1	-1.040	-1.014	17.615	16.964	16.964	0.000	0.000	0.000	0.000
103	A	177	SER	0	-0.041	-0.018	19.057	0.363	0.363	0.000	0.000	0.000	0.000
104	A	178	GLU	-1	-0.901	-0.953	20.939	11.182	11.182	0.000	0.000	0.000	0.000
105	A	179	GLU	-1	-1.013	-1.020	22.849	12.248	12.248	0.000	0.000	0.000	0.000
106	A	180	GLY	0	-0.013	0.002	20.256	0.028	0.028	0.000	0.000	0.000	0.000
107	A	181	ALA	0	0.035	0.013	21.234	-0.066	-0.066	0.000	0.000	0.000	0.000
108	A	182	GLU	-1	-0.890	-0.949	23.232	10.109	10.109	0.000	0.000	0.000	0.000
109	A	183	VAL	0	-0.017	-0.007	22.268	-0.248	-0.248	0.000	0.000	0.000	0.000
110	A	184	LEU	0	0.014	0.011	21.712	-0.191	-0.191	0.000	0.000	0.000	0.000
111	A	185	ILE	0	0.042	0.028	24.595	-0.416	-0.416	0.000	0.000	0.000	0.000
112	A	186	ASP	-1	-0.863	-0.938	27.710	9.777	9.777	0.000	0.000	0.000	0.000
113	A	187	ALA	0	-0.017	-0.014	26.468	-0.315	-0.315	0.000	0.000	0.000	0.000
114	A	188	LEU	0	-0.044	-0.031	25.727	-0.293	-0.293	0.000	0.000	0.000	0.000
115	A	189	VAL	0	-0.040	-0.027	29.130	-0.280	-0.280	0.000	0.000	0.000	0.000
116	A	190	ASP	-1	-0.958	-0.957	31.661	8.735	8.735	0.000	0.000	0.000	0.000
117	A	191	GLY	0	-0.076	-0.036	31.711	-0.257	-0.257	0.000	0.000	0.000	0.000
118	A	192	GLN	0	-0.089	-0.052	32.834	-0.236	-0.236	0.000	0.000	0.000	0.000
119	A	193	VAL	0	0.071	0.033	29.641	-0.152	-0.152	0.000	0.000	0.000	0.000
120	A	194	VAL	0	0.038	0.009	32.497	-0.074	-0.074	0.000	0.000	0.000	0.000
121	A	195	ALA	0	0.025	0.012	35.077	-0.136	-0.136	0.000	0.000	0.000	0.000
122	A	196	LEU	0	-0.017	-0.006	33.150	-0.179	-0.179	0.000	0.000	0.000	0.000
123	A	197	LEU	0	0.020	0.016	30.382	-0.056	-0.056	0.000	0.000	0.000	0.000
124	A	198	VAL	0	-0.003	0.001	34.356	-0.084	-0.084	0.000	0.000	0.000	0.000
125	A	199	GLN	0	-0.050	-0.007	37.699	-0.163	-0.163	0.000	0.000	0.000	0.000
126	A	200	ASN	0	-0.015	-0.023	32.703	-0.123	-0.123	0.000	0.000	0.000	0.000
127	A	201	LEU	0	0.029	0.018	34.813	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	202	GLU	-1	-1.045	-1.028	37.023	6.768	6.768	0.000	0.000	0.000	0.000
129	A	203	ARG	1	0.805	0.896	33.590	-8.639	-8.639	0.000	0.000	0.000	0.000
130	A	204	LEU	0	-0.033	0.014	33.473	0.069	0.069	0.000	0.000	0.000	0.000
131	A	205	ASP	-1	-0.830	-0.853	37.330	7.069	7.069	0.000	0.000	0.000	0.000
132	A	206	GLU	-1	-0.791	-0.875	37.071	7.770	7.770	0.000	0.000	0.000	0.000
133	A	207	SER	0	-0.210	-0.169	38.153	0.003	0.003	0.000	0.000	0.000	0.000
134	A	208	VAL	0	0.007	0.016	33.549	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	209	LYS	1	0.930	0.950	30.619	-8.946	-8.946	0.000	0.000	0.000	0.000
136	A	210	GLU	-1	-0.874	-0.931	28.988	9.248	9.248	0.000	0.000	0.000	0.000
137	A	211	GLU	-1	-0.770	-0.906	30.632	8.347	8.347	0.000	0.000	0.000	0.000
138	A	212	ALA	0	-0.082	-0.043	33.136	-0.045	-0.045	0.000	0.000	0.000	0.000
139	A	213	ASP	-1	-0.865	-0.944	28.934	9.372	9.372	0.000	0.000	0.000	0.000
140	A	214	GLY	0	0.044	0.033	29.920	0.240	0.240	0.000	0.000	0.000	0.000
141	A	215	VAL	0	-0.027	-0.009	30.990	0.069	0.069	0.000	0.000	0.000	0.000
142	A	216	HIS	0	-0.065	-0.039	30.272	0.085	0.085	0.000	0.000	0.000	0.000
143	A	217	ASN	0	0.073	0.020	25.471	-0.148	-0.148	0.000	0.000	0.000	0.000
144	A	218	THR	0	-0.050	-0.028	28.954	0.184	0.184	0.000	0.000	0.000	0.000
145	A	219	LEU	0	-0.087	-0.061	31.348	-0.073	-0.073	0.000	0.000	0.000	0.000
146	A	220	ALA	0	0.067	0.041	28.518	-0.082	-0.082	0.000	0.000	0.000	0.000
147	A	221	ILE	0	-0.011	0.013	27.424	0.050	0.050	0.000	0.000	0.000	0.000
148	A	222	VAL	0	-0.071	-0.049	29.492	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	223	GLU	-1	-0.849	-0.862	31.809	9.085	9.085	0.000	0.000	0.000	0.000
150	A	224	ASN	0	0.078	0.050	26.947	-0.297	-0.297	0.000	0.000	0.000	0.000
151	A	225	MET	0	-0.007	-0.006	29.245	-0.042	-0.042	0.000	0.000	0.000	0.000
152	A	226	ALA	0	-0.038	-0.017	31.112	-0.157	-0.157	0.000	0.000	0.000	0.000
153	A	227	GLU	-1	-0.959	-0.984	31.220	9.641	9.641	0.000	0.000	0.000	0.000
154	A	228	PHE	0	-0.041	-0.012	27.465	-0.042	-0.042	0.000	0.000	0.000	0.000
155	A	229	ARG	1	0.846	0.930	30.665	-9.790	-9.790	0.000	0.000	0.000	0.000
156	A	230	PRO	0	0.048	0.024	33.885	-0.192	-0.192	0.000	0.000	0.000	0.000
157	A	231	GLU	-1	-0.936	-0.973	36.277	8.319	8.319	0.000	0.000	0.000	0.000
158	A	232	MET	0	-0.021	-0.001	33.265	-0.181	-0.181	0.000	0.000	0.000	0.000
159	A	233	CYS	0	-0.003	-0.002	37.105	-0.047	-0.047	0.000	0.000	0.000	0.000
160	A	234	THR	0	-0.007	-0.014	39.428	-0.082	-0.082	0.000	0.000	0.000	0.000
161	A	235	GLU	-1	-0.892	-0.944	36.714	8.240	8.240	0.000	0.000	0.000	0.000
162	A	236	GLY	0	0.051	0.016	37.950	-0.101	-0.101	0.000	0.000	0.000	0.000
163	A	237	ALA	0	-0.039	-0.018	38.809	-0.061	-0.061	0.000	0.000	0.000	0.000
164	A	238	GLN	0	-0.045	-0.039	41.984	-0.074	-0.074	0.000	0.000	0.000	0.000
165	A	239	GLN	0	-0.030	-0.002	37.682	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	240	GLY	0	0.020	0.011	41.122	0.056	0.056	0.000	0.000	0.000	0.000
167	A	241	LEU	0	0.075	0.047	37.625	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	242	LEU	0	0.027	0.012	40.942	-0.073	-0.073	0.000	0.000	0.000	0.000
169	A	243	GLN	0	-0.013	-0.021	43.844	-0.133	-0.133	0.000	0.000	0.000	0.000
170	A	244	TRP	0	0.047	0.022	38.768	-0.146	-0.146	0.000	0.000	0.000	0.000
171	A	245	LEU	0	0.054	0.023	39.332	-0.074	-0.074	0.000	0.000	0.000	0.000
172	A	246	LEU	0	-0.031	-0.008	43.060	-0.117	-0.117	0.000	0.000	0.000	0.000
173	A	247	LYS	1	0.891	0.950	44.521	-6.878	-6.878	0.000	0.000	0.000	0.000
174	A	248	ARG	1	0.772	0.860	40.086	-7.423	-7.423	0.000	0.000	0.000	0.000
175	A	249	LEU	0	-0.027	-0.007	44.033	-0.087	-0.087	0.000	0.000	0.000	0.000
176	A	250	LYS	1	0.920	0.933	46.091	-5.901	-5.901	0.000	0.000	0.000	0.000
177	A	251	ALA	0	-0.029	0.003	45.926	-0.152	-0.152	0.000	0.000	0.000	0.000
178	A	252	LYS	1	0.888	0.947	47.864	-5.871	-5.871	0.000	0.000	0.000	0.000
179	A	253	MET	0	0.037	0.020	42.850	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	254	PRO	0	-0.070	-0.048	44.254	-0.126	-0.126	0.000	0.000	0.000	0.000
181	A	255	PHE	0	0.030	0.003	42.595	0.047	0.047	0.000	0.000	0.000	0.000
182	A	256	ASP	-1	-0.789	-0.883	39.065	7.266	7.266	0.000	0.000	0.000	0.000
183	A	257	ALA	0	0.008	-0.012	36.108	-0.081	-0.081	0.000	0.000	0.000	0.000
184	A	258	ASN	0	0.073	0.043	34.982	0.191	0.191	0.000	0.000	0.000	0.000
185	A	259	LYS	1	0.825	0.948	37.721	-6.640	-6.640	0.000	0.000	0.000	0.000
186	A	260	LEU	0	-0.047	-0.040	38.333	-0.179	-0.179	0.000	0.000	0.000	0.000
187	A	261	TYR	0	0.014	-0.046	31.808	-0.163	-0.163	0.000	0.000	0.000	0.000
188	A	262	CYS	0	-0.031	-0.024	37.677	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	263	SER	0	-0.114	-0.064	40.007	-0.196	-0.196	0.000	0.000	0.000	0.000
190	A	264	GLU	-1	-0.848	-0.924	37.348	7.977	7.977	0.000	0.000	0.000	0.000
191	A	265	VAL	0	0.060	0.043	36.135	-0.047	-0.047	0.000	0.000	0.000	0.000
192	A	266	LEU	0	-0.059	-0.038	38.896	-0.105	-0.105	0.000	0.000	0.000	0.000
193	A	267	ALA	0	-0.043	-0.030	42.202	-0.130	-0.130	0.000	0.000	0.000	0.000
194	A	268	ILE	0	0.062	0.030	36.485	-0.149	-0.149	0.000	0.000	0.000	0.000
195	A	269	LEU	0	-0.037	-0.012	39.169	-0.077	-0.077	0.000	0.000	0.000	0.000
196	A	270	LEU	0	-0.031	-0.020	42.007	-0.165	-0.165	0.000	0.000	0.000	0.000
197	A	271	GLN	0	-0.020	-0.002	41.074	-0.117	-0.117	0.000	0.000	0.000	0.000
198	A	272	ASP	-1	-0.949	-0.983	44.111	6.905	6.905	0.000	0.000	0.000	0.000
199	A	273	ASN	0	0.075	0.042	43.203	-0.057	-0.057	0.000	0.000	0.000	0.000
200	A	274	ASP	-1	-0.878	-0.957	46.579	6.077	6.077	0.000	0.000	0.000	0.000
201	A	275	GLU	-1	-0.912	-0.960	46.783	6.503	6.503	0.000	0.000	0.000	0.000
202	A	276	ASN	0	0.027	0.002	42.924	-0.141	-0.141	0.000	0.000	0.000	0.000
203	A	277	ARG	1	0.796	0.911	47.365	-6.503	-6.503	0.000	0.000	0.000	0.000
204	A	278	GLU	-1	-0.787	-0.891	50.331	5.570	5.570	0.000	0.000	0.000	0.000
205	A	279	LEU	0	-0.001	0.020	46.301	-0.101	-0.101	0.000	0.000	0.000	0.000
206	A	280	LEU	0	0.024	-0.005	47.866	-0.074	-0.074	0.000	0.000	0.000	0.000
207	A	281	GLY	0	-0.060	-0.039	50.449	-0.084	-0.084	0.000	0.000	0.000	0.000
208	A	282	GLU	-1	-0.962	-0.980	53.199	5.426	5.426	0.000	0.000	0.000	0.000
209	A	283	LEU	0	-0.029	-0.014	48.492	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	284	ASP	-1	-0.983	-0.983	52.758	5.433	5.433	0.000	0.000	0.000	0.000
211	A	285	GLY	0	0.025	0.006	51.481	0.007	0.007	0.000	0.000	0.000	0.000
212	A	286	ILE	0	-0.022	-0.025	52.344	0.019	0.019	0.000	0.000	0.000	0.000
213	A	287	ASP	-1	-0.877	-0.955	54.632	5.304	5.304	0.000	0.000	0.000	0.000
214	A	288	VAL	0	-0.038	-0.006	49.635	-0.038	-0.038	0.000	0.000	0.000	0.000
215	A	289	LEU	0	0.032	0.018	48.696	0.000	0.000	0.000	0.000	0.000	0.000
216	A	290	LEU	0	-0.015	0.000	52.111	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	291	GLN	0	-0.015	-0.012	53.384	-0.078	-0.078	0.000	0.000	0.000	0.000
218	A	292	GLN	0	-0.019	-0.001	48.966	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	293	LEU	0	0.043	0.024	51.278	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	294	SER	0	-0.146	-0.073	53.581	-0.110	-0.110	0.000	0.000	0.000	0.000
221	A	295	VAL	0	0.030	0.016	52.281	-0.136	-0.136	0.000	0.000	0.000	0.000
222	A	296	PHE	0	0.083	0.040	49.589	-0.114	-0.114	0.000	0.000	0.000	0.000
223	A	297	LYS	1	0.878	0.962	55.463	-5.130	-5.130	0.000	0.000	0.000	0.000
224	A	298	ARG	1	0.844	0.913	58.616	-4.941	-4.941	0.000	0.000	0.000	0.000
225	A	299	HIS	0	-0.026	-0.014	56.048	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	300	ASN	0	0.062	0.023	53.600	0.037	0.037	0.000	0.000	0.000	0.000
227	A	301	PRO	0	0.064	0.056	48.773	-0.077	-0.077	0.000	0.000	0.000	0.000
228	A	302	SER	0	-0.042	-0.018	48.934	0.028	0.028	0.000	0.000	0.000	0.000
229	A	303	THR	0	0.028	0.012	43.575	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	304	ALA	0	-0.037	-0.027	43.174	-0.110	-0.110	0.000	0.000	0.000	0.000
231	A	305	GLU	-1	-0.780	-0.894	39.742	7.343	7.343	0.000	0.000	0.000	0.000
232	A	306	GLU	-1	-0.926	-0.961	42.537	6.284	6.284	0.000	0.000	0.000	0.000
233	A	307	GLN	0	-0.070	-0.051	45.565	-0.130	-0.130	0.000	0.000	0.000	0.000
234	A	308	GLU	-1	-0.888	-0.926	39.721	7.491	7.491	0.000	0.000	0.000	0.000
235	A	309	MET	0	0.055	0.038	43.682	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	310	MET	0	-0.112	-0.054	44.665	-0.147	-0.147	0.000	0.000	0.000	0.000
237	A	311	GLU	-1	-0.950	-1.010	46.616	6.045	6.045	0.000	0.000	0.000	0.000
238	A	312	ASN	0	0.152	0.091	41.103	-0.092	-0.092	0.000	0.000	0.000	0.000
239	A	313	LEU	0	-0.050	-0.025	45.578	-0.076	-0.076	0.000	0.000	0.000	0.000
240	A	314	PHE	0	-0.088	-0.073	48.103	-0.176	-0.176	0.000	0.000	0.000	0.000
241	A	315	ASP	-1	-0.842	-0.909	45.974	6.516	6.516	0.000	0.000	0.000	0.000
242	A	316	SER	0	0.036	0.019	46.270	0.003	0.003	0.000	0.000	0.000	0.000
243	A	317	LEU	0	-0.043	-0.017	48.157	-0.106	-0.106	0.000	0.000	0.000	0.000
244	A	318	CYS	0	-0.051	-0.038	51.338	-0.144	-0.144	0.000	0.000	0.000	0.000
245	A	319	SER	0	0.041	0.027	47.991	-0.049	-0.049	0.000	0.000	0.000	0.000
246	A	320	CYS	0	-0.022	0.002	50.316	-0.059	-0.059	0.000	0.000	0.000	0.000
247	A	321	LEU	0	-0.030	-0.013	52.468	-0.124	-0.124	0.000	0.000	0.000	0.000
248	A	322	MET	0	-0.039	0.005	50.493	-0.150	-0.150	0.000	0.000	0.000	0.000
249	A	323	LEU	0	0.037	0.047	53.081	-0.066	-0.066	0.000	0.000	0.000	0.000
250	A	324	SER	0	-0.054	-0.048	55.776	-0.069	-0.069	0.000	0.000	0.000	0.000
251	A	325	SER	0	0.020	0.010	56.915	-0.114	-0.114	0.000	0.000	0.000	0.000
252	A	326	ASN	0	0.020	0.005	53.499	-0.103	-0.103	0.000	0.000	0.000	0.000
253	A	327	ARG	1	0.770	0.887	57.838	-5.352	-5.352	0.000	0.000	0.000	0.000
254	A	328	GLU	-1	-0.907	-0.962	60.881	4.851	4.851	0.000	0.000	0.000	0.000
255	A	329	ARG	1	0.861	0.927	56.639	-5.621	-5.621	0.000	0.000	0.000	0.000
256	A	330	PHE	0	0.023	0.020	58.069	-0.035	-0.035	0.000	0.000	0.000	0.000
257	A	331	LEU	0	-0.090	-0.055	60.244	-0.061	-0.061	0.000	0.000	0.000	0.000
258	A	332	LYS	1	0.932	0.960	62.890	-4.953	-4.953	0.000	0.000	0.000	0.000
259	A	333	GLY	0	0.079	0.053	60.460	-0.038	-0.038	0.000	0.000	0.000	0.000
260	A	334	GLU	-1	-1.037	-1.013	61.503	4.717	4.717	0.000	0.000	0.000	0.000
261	A	335	GLY	0	0.074	0.027	60.411	0.010	0.010	0.000	0.000	0.000	0.000
262	A	336	LEU	0	-0.045	-0.023	61.073	0.000	0.000	0.000	0.000	0.000	0.000
263	A	337	GLN	0	0.032	0.001	63.923	0.018	0.018	0.000	0.000	0.000	0.000
264	A	338	LEU	0	-0.008	0.014	57.657	-0.054	-0.054	0.000	0.000	0.000	0.000
265	A	339	MET	0	0.071	0.047	56.218	0.001	0.001	0.000	0.000	0.000	0.000
266	A	340	ASN	0	0.039	0.016	61.175	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	341	LEU	0	-0.061	-0.033	63.032	-0.052	-0.052	0.000	0.000	0.000	0.000
268	A	342	MET	0	0.028	0.016	55.898	-0.041	-0.041	0.000	0.000	0.000	0.000
269	A	343	LEU	0	-0.044	-0.012	61.318	0.001	0.001	0.000	0.000	0.000	0.000
270	A	344	ARG	1	0.831	0.917	63.224	-4.581	-4.581	0.000	0.000	0.000	0.000
271	A	345	GLU	-1	-0.868	-0.942	62.080	4.789	4.789	0.000	0.000	0.000	0.000
272	A	346	LYS	1	0.802	0.919	61.820	-4.728	-4.728	0.000	0.000	0.000	0.000
273	A	347	LYS	1	0.947	0.986	57.446	-5.160	-5.160	0.000	0.000	0.000	0.000
274	A	348	ILE	0	-0.007	-0.024	52.068	-0.055	-0.055	0.000	0.000	0.000	0.000
275	A	349	SER	0	0.079	0.013	54.828	0.057	0.057	0.000	0.000	0.000	0.000
276	A	350	ARG	1	0.848	0.942	55.830	-5.129	-5.129	0.000	0.000	0.000	0.000
277	A	351	SER	0	-0.025	-0.023	54.856	-0.105	-0.105	0.000	0.000	0.000	0.000
278	A	352	SER	0	0.059	0.047	52.546	-0.081	-0.081	0.000	0.000	0.000	0.000
279	A	353	ALA	0	0.056	0.027	54.970	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	354	LEU	0	-0.079	-0.047	57.756	-0.075	-0.075	0.000	0.000	0.000	0.000
281	A	355	LYS	1	0.974	0.969	50.859	-6.186	-6.186	0.000	0.000	0.000	0.000
282	A	356	VAL	0	0.055	0.034	55.084	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	357	LEU	0	-0.086	-0.053	57.417	-0.068	-0.068	0.000	0.000	0.000	0.000
284	A	358	ASP	-1	-0.832	-0.896	59.142	5.180	5.180	0.000	0.000	0.000	0.000
285	A	359	HIS	0	0.055	0.025	53.147	-0.050	-0.050	0.000	0.000	0.000	0.000
286	A	360	ALA	0	-0.007	0.015	58.612	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	361	MET	0	-0.079	-0.054	60.890	-0.127	-0.127	0.000	0.000	0.000	0.000
288	A	362	ILE	0	0.042	0.043	59.627	-0.094	-0.094	0.000	0.000	0.000	0.000
289	A	363	GLY	0	0.055	0.030	62.742	0.040	0.040	0.000	0.000	0.000	0.000
290	A	364	PRO	0	-0.044	-0.032	64.347	-0.068	-0.068	0.000	0.000	0.000	0.000
291	A	365	GLU	-1	-0.750	-0.861	61.061	5.065	5.065	0.000	0.000	0.000	0.000
292	A	366	GLY	0	0.077	0.060	64.162	0.033	0.033	0.000	0.000	0.000	0.000
293	A	367	THR	0	-0.084	-0.069	65.228	-0.077	-0.077	0.000	0.000	0.000	0.000
294	A	368	ASP	-1	-0.840	-0.898	67.636	4.524	4.524	0.000	0.000	0.000	0.000
295	A	369	ASN	0	0.004	-0.009	63.656	-0.058	-0.058	0.000	0.000	0.000	0.000
296	A	370	CYS	0	-0.020	0.002	67.010	-0.038	-0.038	0.000	0.000	0.000	0.000
297	A	371	HIS	0	-0.013	-0.029	69.015	-0.117	-0.117	0.000	0.000	0.000	0.000
298	A	372	LYS	1	0.996	1.008	68.562	-4.530	-4.530	0.000	0.000	0.000	0.000
299	A	373	PHE	0	0.040	0.016	66.218	-0.031	-0.031	0.000	0.000	0.000	0.000
300	A	374	VAL	0	-0.058	-0.037	69.307	-0.041	-0.041	0.000	0.000	0.000	0.000
301	A	375	ASP	-1	-0.919	-0.968	72.886	4.182	4.182	0.000	0.000	0.000	0.000
302	A	376	ILE	0	-0.064	-0.007	67.656	-0.051	-0.051	0.000	0.000	0.000	0.000
303	A	377	LEU	0	-0.115	-0.079	71.488	0.006	0.006	0.000	0.000	0.000	0.000
304	A	378	GLY	0	0.116	0.075	69.791	0.014	0.014	0.000	0.000	0.000	0.000
305	A	379	LEU	0	-0.020	-0.022	70.128	0.022	0.022	0.000	0.000	0.000	0.000
306	A	380	ARG	1	0.881	0.932	72.480	-4.184	-4.184	0.000	0.000	0.000	0.000
307	A	381	THR	0	-0.026	-0.007	66.771	-0.039	-0.039	0.000	0.000	0.000	0.000
308	A	382	ILE	0	0.043	0.027	65.564	0.027	0.027	0.000	0.000	0.000	0.000
309	A	383	PHE	0	0.019	-0.006	68.488	0.012	0.012	0.000	0.000	0.000	0.000
310	A	384	PRO	0	-0.063	-0.030	69.561	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	385	LEU	0	-0.014	-0.011	63.966	0.001	0.001	0.000	0.000	0.000	0.000
312	A	386	PHE	0	0.046	0.043	66.973	0.031	0.031	0.000	0.000	0.000	0.000
313	A	387	MET	0	-0.037	0.001	69.169	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	388	LYS	1	0.918	0.963	68.135	-4.620	-4.620	0.000	0.000	0.000	0.000
315	A	389	SER	0	0.037	0.021	63.358	0.014	0.014	0.000	0.000	0.000	0.000
316	A	390	PRO	0	-0.094	-0.039	61.151	-0.043	-0.043	0.000	0.000	0.000	0.000
317	A	391	ARG	1	1.006	1.011	61.799	-4.997	-4.997	0.000	0.000	0.000	0.000
318	A	392	LYS	1	0.968	0.981	53.801	-5.707	-5.707	0.000	0.000	0.000	0.000
319	A	393	ILE	0	0.020	0.001	56.075	-0.059	-0.059	0.000	0.000	0.000	0.000
320	A	394	LYS	1	0.927	0.961	50.731	-5.973	-5.973	0.000	0.000	0.000	0.000
321	A	395	LYS	1	1.005	1.017	49.780	-5.973	-5.973	0.000	0.000	0.000	0.000
322	A	396	VAL	0	-0.020	0.005	51.068	0.048	0.048	0.000	0.000	0.000	0.000
323	A	397	GLY	0	0.059	0.008	50.563	-0.038	-0.038	0.000	0.000	0.000	0.000
324	A	398	THR	0	0.016	0.011	51.423	-0.016	-0.016	0.000	0.000	0.000	0.000
325	A	399	THR	0	-0.045	-0.019	54.022	-0.155	-0.155	0.000	0.000	0.000	0.000
326	A	400	GLU	-1	-0.949	-0.994	56.383	4.975	4.975	0.000	0.000	0.000	0.000
327	A	401	LYS	1	0.900	0.948	56.773	-5.667	-5.667	0.000	0.000	0.000	0.000
328	A	402	GLU	-1	-0.760	-0.876	52.884	5.908	5.908	0.000	0.000	0.000	0.000
329	A	403	HIS	0	-0.036	-0.007	57.611	-0.052	-0.052	0.000	0.000	0.000	0.000
330	A	404	GLU	-1	-0.808	-0.887	60.183	4.856	4.856	0.000	0.000	0.000	0.000
331	A	405	GLU	-1	-0.802	-0.895	57.528	5.468	5.468	0.000	0.000	0.000	0.000
332	A	406	HIS	0	0.043	0.017	56.180	0.003	0.003	0.000	0.000	0.000	0.000
333	A	407	VAL	0	-0.044	-0.015	61.241	-0.086	-0.086	0.000	0.000	0.000	0.000
334	A	408	CYS	0	-0.063	-0.044	64.781	-0.112	-0.112	0.000	0.000	0.000	0.000
335	A	409	SER	0	0.041	0.000	61.911	-0.077	-0.077	0.000	0.000	0.000	0.000
336	A	410	ILE	0	0.006	-0.001	62.549	-0.072	-0.072	0.000	0.000	0.000	0.000
337	A	411	LEU	0	-0.077	-0.048	65.477	-0.088	-0.088	0.000	0.000	0.000	0.000
338	A	412	ALA	0	0.006	0.003	66.828	-0.084	-0.084	0.000	0.000	0.000	0.000
339	A	413	SER	0	0.044	0.023	65.039	-0.037	-0.037	0.000	0.000	0.000	0.000
340	A	414	LEU	0	-0.036	-0.019	67.703	-0.074	-0.074	0.000	0.000	0.000	0.000
341	A	415	LEU	0	-0.070	-0.035	70.614	-0.076	-0.076	0.000	0.000	0.000	0.000
342	A	416	ARG	1	0.907	0.964	68.395	-4.761	-4.761	0.000	0.000	0.000	0.000
343	A	417	ASN	0	0.004	-0.002	67.351	-0.086	-0.086	0.000	0.000	0.000	0.000
344	A	418	LEU	0	-0.073	-0.009	71.801	-0.061	-0.061	0.000	0.000	0.000	0.000
345	A	419	ARG	1	0.906	0.936	74.433	-4.315	-4.315	0.000	0.000	0.000	0.000
346	A	420	GLY	0	0.052	0.038	77.725	0.001	0.001	0.000	0.000	0.000	0.000
347	A	421	GLN	0	0.028	-0.003	80.803	0.017	0.017	0.000	0.000	0.000	0.000
348	A	422	GLN	0	0.036	0.004	75.202	-0.051	-0.051	0.000	0.000	0.000	0.000
349	A	423	ARG	1	0.886	0.955	75.657	-4.159	-4.159	0.000	0.000	0.000	0.000
350	A	424	THR	0	-0.006	-0.010	78.097	-0.017	-0.017	0.000	0.000	0.000	0.000
351	A	425	ARG	1	0.897	0.956	77.149	-4.111	-4.111	0.000	0.000	0.000	0.000
352	A	426	LEU	0	0.031	0.023	73.579	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	427	LEU	0	0.020	-0.001	77.012	0.008	0.008	0.000	0.000	0.000	0.000
354	A	428	ASN	0	0.017	0.008	79.755	-0.042	-0.042	0.000	0.000	0.000	0.000
355	A	429	LYS	1	0.765	0.887	75.613	-4.163	-4.163	0.000	0.000	0.000	0.000
356	A	430	PHE	0	0.035	0.008	73.825	0.010	0.010	0.000	0.000	0.000	0.000
357	A	431	THR	0	0.015	0.017	79.438	-0.024	-0.024	0.000	0.000	0.000	0.000
358	A	432	GLU	-1	-0.843	-0.888	78.491	4.024	4.024	0.000	0.000	0.000	0.000
359	A	433	ASN	0	-0.067	-0.059	79.986	-0.015	-0.015	0.000	0.000	0.000	0.000
360	A	434	ASP	-1	-0.857	-0.927	83.035	3.737	3.737	0.000	0.000	0.000	0.000
361	A	435	SER	0	-0.021	-0.026	81.702	-0.008	-0.008	0.000	0.000	0.000	0.000
362	A	436	GLU	-1	-0.750	-0.850	78.227	4.117	4.117	0.000	0.000	0.000	0.000
363	A	437	LYS	1	0.783	0.865	75.058	-4.106	-4.106	0.000	0.000	0.000	0.000
364	A	438	VAL	0	-0.005	0.002	75.834	0.056	0.056	0.000	0.000	0.000	0.000
365	A	439	ASP	-1	-0.842	-0.901	77.308	4.000	4.000	0.000	0.000	0.000	0.000
366	A	440	ARG	1	0.876	0.943	68.059	-4.543	-4.543	0.000	0.000	0.000	0.000
367	A	441	LEU	0	-0.009	-0.003	71.692	0.056	0.056	0.000	0.000	0.000	0.000
368	A	442	MET	0	-0.036	-0.025	73.008	0.035	0.035	0.000	0.000	0.000	0.000
369	A	443	GLU	-1	-0.933	-0.960	72.641	4.444	4.444	0.000	0.000	0.000	0.000
370	A	444	LEU	0	-0.016	-0.016	67.515	0.044	0.044	0.000	0.000	0.000	0.000
371	A	445	HIS	0	0.020	0.015	69.122	0.091	0.091	0.000	0.000	0.000	0.000
372	A	446	PHE	0	-0.016	-0.038	70.338	0.020	0.020	0.000	0.000	0.000	0.000
373	A	447	LYS	1	0.847	0.939	65.035	-4.870	-4.870	0.000	0.000	0.000	0.000
374	A	448	TYR	0	0.024	-0.038	62.383	0.066	0.066	0.000	0.000	0.000	0.000
375	A	449	LEU	0	-0.026	0.013	66.045	0.034	0.034	0.000	0.000	0.000	0.000
376	A	450	GLY	0	0.013	0.010	67.859	0.023	0.023	0.000	0.000	0.000	0.000
377	A	451	ALA	0	0.017	0.005	62.930	0.033	0.033	0.000	0.000	0.000	0.000
378	A	452	MET	0	-0.013	0.020	61.615	0.082	0.082	0.000	0.000	0.000	0.000
379	A	453	GLN	0	-0.022	-0.030	64.293	0.009	0.009	0.000	0.000	0.000	0.000
380	A	454	VAL	0	-0.055	-0.031	62.729	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	455	ALA	0	0.003	0.000	59.981	0.041	0.041	0.000	0.000	0.000	0.000
382	A	456	ASP	-1	-0.796	-0.905	61.030	5.171	5.171	0.000	0.000	0.000	0.000
383	A	457	LYS	1	0.940	0.974	63.367	-4.851	-4.851	0.000	0.000	0.000	0.000
384	A	458	LYS	1	0.897	0.951	56.186	-5.660	-5.660	0.000	0.000	0.000	0.000
385	A	459	ILE	0	0.007	0.020	57.897	0.040	0.040	0.000	0.000	0.000	0.000
386	A	460	GLU	-1	-0.995	-0.991	59.950	4.890	4.890	0.000	0.000	0.000	0.000
387	A	461	GLY	0	-0.007	-0.011	62.517	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	462	GLU	-1	-0.777	-0.890	55.331	5.859	5.859	0.000	0.000	0.000	0.000
389	A	463	LYS	1	0.975	0.996	58.205	-5.320	-5.320	0.000	0.000	0.000	0.000
390	A	464	HIS	0	-0.037	-0.014	59.802	0.031	0.031	0.000	0.000	0.000	0.000
391	A	465	ASP	-1	-0.887	-0.937	58.131	5.400	5.400	0.000	0.000	0.000	0.000
392	A	466	MET	0	-0.002	0.011	53.603	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	467	VAL	0	-0.001	0.010	57.322	0.022	0.022	0.000	0.000	0.000	0.000
394	A	468	ARG	1	0.776	0.871	59.560	-5.363	-5.363	0.000	0.000	0.000	0.000
395	A	469	ARG	1	0.822	0.896	53.868	-5.956	-5.956	0.000	0.000	0.000	0.000
396	A	470	GLY	0	-0.015	0.011	55.297	0.097	0.097	0.000	0.000	0.000	0.000
397	A	471	GLU	-1	-0.891	-0.932	52.182	6.306	6.306	0.000	0.000	0.000	0.000
398	A	472	ILE	0	-0.053	-0.035	53.351	-0.128	-0.128	0.000	0.000	0.000	0.000
399	A	473	ILE	0	0.003	0.002	53.429	0.072	0.072	0.000	0.000	0.000	0.000
400	A	474	ASP	-1	-0.859	-0.938	49.636	6.415	6.415	0.000	0.000	0.000	0.000
401	A	475	ASN	0	0.008	-0.024	50.675	-0.151	-0.151	0.000	0.000	0.000	0.000
402	A	476	ASP	-1	-0.849	-0.900	46.551	6.903	6.903	0.000	0.000	0.000	0.000
403	A	477	THR	0	-0.018	-0.013	49.613	-0.045	-0.045	0.000	0.000	0.000	0.000
404	A	478	GLU	-1	-0.968	-1.002	52.249	5.526	5.526	0.000	0.000	0.000	0.000
405	A	479	GLU	-1	-0.905	-0.939	49.271	6.179	6.179	0.000	0.000	0.000	0.000
406	A	480	GLU	-1	-0.931	-0.960	49.729	6.379	6.379	0.000	0.000	0.000	0.000
407	A	481	PHE	0	-0.057	-0.059	51.426	-0.115	-0.115	0.000	0.000	0.000	0.000
408	A	482	TYR	0	0.008	0.000	54.124	-0.153	-0.153	0.000	0.000	0.000	0.000
409	A	483	LEU	0	0.079	0.031	48.854	-0.115	-0.115	0.000	0.000	0.000	0.000
410	A	484	ARG	1	0.784	0.886	53.394	-5.939	-5.939	0.000	0.000	0.000	0.000
411	A	485	ARG	1	0.866	0.939	55.389	-5.326	-5.326	0.000	0.000	0.000	0.000
412	A	486	LEU	0	-0.008	-0.009	53.833	-0.125	-0.125	0.000	0.000	0.000	0.000
413	A	487	ASP	-1	-0.941	-0.963	53.437	5.876	5.876	0.000	0.000	0.000	0.000
414	A	488	ALA	0	-0.020	-0.003	56.152	-0.058	-0.058	0.000	0.000	0.000	0.000
415	A	489	GLY	0	-0.045	-0.049	59.349	-0.110	-0.110	0.000	0.000	0.000	0.000
416	A	490	LEU	0	0.005	0.006	60.073	-0.114	-0.114	0.000	0.000	0.000	0.000
417	A	491	PHE	0	0.079	0.029	56.527	-0.124	-0.124	0.000	0.000	0.000	0.000
418	A	492	VAL	0	0.029	0.027	61.750	-0.083	-0.083	0.000	0.000	0.000	0.000
419	A	493	LEU	0	-0.021	-0.007	63.649	-0.115	-0.115	0.000	0.000	0.000	0.000
420	A	494	GLN	0	0.044	0.016	63.620	-0.085	-0.085	0.000	0.000	0.000	0.000
421	A	495	HIS	0	0.049	0.031	62.158	-0.110	-0.110	0.000	0.000	0.000	0.000
422	A	496	ILE	0	-0.007	0.003	67.179	-0.099	-0.099	0.000	0.000	0.000	0.000
423	A	497	CYS	0	-0.042	-0.019	69.674	-0.113	-0.113	0.000	0.000	0.000	0.000
424	A	498	TYR	0	-0.020	-0.002	69.651	-0.058	-0.058	0.000	0.000	0.000	0.000
425	A	499	ILE	0	-0.009	-0.005	69.026	-0.086	-0.086	0.000	0.000	0.000	0.000
426	A	500	MET	0	-0.037	-0.024	72.815	-0.103	-0.103	0.000	0.000	0.000	0.000
427	A	501	ALA	0	-0.006	-0.018	74.854	-0.082	-0.082	0.000	0.000	0.000	0.000
428	A	502	GLU	-1	-0.833	-0.911	74.441	4.227	4.227	0.000	0.000	0.000	0.000
429	A	503	ILE	0	-0.038	-0.025	76.129	-0.067	-0.067	0.000	0.000	0.000	0.000
430	A	504	CYS	0	-0.135	-0.062	78.685	-0.086	-0.086	0.000	0.000	0.000	0.000
431	A	505	ASN	0	-0.015	-0.012	79.502	-0.083	-0.083	0.000	0.000	0.000	0.000
432	A	506	ALA	0	-0.039	-0.004	80.974	-0.026	-0.026	0.000	0.000	0.000	0.000
433	A	507	ASN	0	-0.020	-0.012	82.822	-0.043	-0.043	0.000	0.000	0.000	0.000
434	A	508	VAL	0	0.054	0.033	84.256	-0.054	-0.054	0.000	0.000	0.000	0.000
435	A	509	PRO	0	-0.030	-0.037	85.726	0.034	0.034	0.000	0.000	0.000	0.000
436	A	510	GLN	0	0.008	0.012	85.497	-0.032	-0.032	0.000	0.000	0.000	0.000
437	A	511	ILE	0	0.067	0.031	80.661	0.011	0.011	0.000	0.000	0.000	0.000
438	A	512	ARG	1	0.975	0.996	82.917	-3.663	-3.663	0.000	0.000	0.000	0.000
439	A	513	GLN	0	-0.031	-0.038	84.425	0.011	0.011	0.000	0.000	0.000	0.000
440	A	514	ARG	1	0.861	0.916	82.072	-3.835	-3.835	0.000	0.000	0.000	0.000
441	A	515	VAL	0	0.063	0.026	79.308	0.017	0.017	0.000	0.000	0.000	0.000
442	A	516	HIS	1	0.864	0.921	81.516	-3.870	-3.870	0.000	0.000	0.000	0.000
443	A	517	GLN	0	-0.004	0.011	83.714	-0.016	-0.016	0.000	0.000	0.000	0.000
444	A	518	ILE	0	0.028	0.011	79.125	-0.011	-0.011	0.000	0.000	0.000	0.000
445	A	519	LEU	0	-0.046	-0.027	77.785	0.020	0.020	0.000	0.000	0.000	0.000
446	A	520	ASN	0	-0.012	-0.002	81.039	0.018	0.018	0.000	0.000	0.000	0.000
447	A	521	MET	0	-0.038	-0.012	83.773	-0.023	-0.023	0.000	0.000	0.000	0.000
448	A	522	ARG	1	0.931	0.979	74.670	-4.216	-4.216	0.000	0.000	0.000	0.000
449	A	523	GLY	0	-0.001	0.018	79.333	0.052	0.052	0.000	0.000	0.000	0.000
450	A	524	SER	0	0.024	0.021	76.765	0.024	0.024	0.000	0.000	0.000	0.000
451	A	525	SER	0	-0.015	-0.012	77.611	-0.052	-0.052	0.000	0.000	0.000	0.000
452	A	526	ILE	0	0.036	-0.003	77.670	0.038	0.038	0.000	0.000	0.000	0.000
453	A	527	LYS	1	0.972	0.964	77.731	-3.988	-3.988	0.000	0.000	0.000	0.000
454	A	528	ILE	0	0.044	0.047	72.329	0.027	0.027	0.000	0.000	0.000	0.000
455	A	529	VAL	0	0.054	0.023	72.933	0.056	0.056	0.000	0.000	0.000	0.000
456	A	530	ARG	1	0.852	0.921	73.437	-4.021	-4.021	0.000	0.000	0.000	0.000
457	A	531	HIS	0	-0.030	-0.002	68.574	-0.061	-0.061	0.000	0.000	0.000	0.000
458	A	532	ILE	0	0.064	0.016	67.729	0.029	0.029	0.000	0.000	0.000	0.000
459	A	533	ILE	0	-0.022	-0.005	68.941	0.044	0.044	0.000	0.000	0.000	0.000
460	A	534	LYS	1	0.933	0.961	70.398	-4.294	-4.294	0.000	0.000	0.000	0.000
461	A	535	GLU	-1	-0.857	-0.914	64.130	5.010	5.010	0.000	0.000	0.000	0.000
462	A	536	TYR	0	-0.052	-0.026	64.683	0.069	0.069	0.000	0.000	0.000	0.000
463	A	537	ALA	0	-0.049	-0.030	66.141	0.034	0.034	0.000	0.000	0.000	0.000
464	A	538	GLU	-1	-0.951	-0.977	65.814	4.831	4.831	0.000	0.000	0.000	0.000
465	A	539	ASN	0	-0.045	-0.030	61.626	0.108	0.108	0.000	0.000	0.000	0.000
466	A	540	ILE	0	-0.021	0.007	62.017	0.068	0.068	0.000	0.000	0.000	0.000
467	A	541	GLY	0	-0.043	-0.045	61.571	0.007	0.007	0.000	0.000	0.000	0.000
468	A	542	ASP	-1	-0.814	-0.897	56.315	5.601	5.601	0.000	0.000	0.000	0.000
469	A	543	GLY	0	0.027	0.020	55.764	0.027	0.027	0.000	0.000	0.000	0.000
470	A	544	ARG	1	0.830	0.915	56.450	-5.292	-5.292	0.000	0.000	0.000	0.000
471	A	545	SER	0	0.040	0.015	59.933	0.000	0.000	0.000	0.000	0.000	0.000
472	A	546	PRO	0	0.095	0.029	61.402	-0.056	-0.056	0.000	0.000	0.000	0.000
473	A	547	GLU	-1	-0.916	-0.943	64.183	4.590	4.590	0.000	0.000	0.000	0.000
474	A	548	PHE	0	-0.048	-0.044	64.130	-0.077	-0.077	0.000	0.000	0.000	0.000
475	A	549	ARG	1	0.905	0.948	60.826	-5.265	-5.265	0.000	0.000	0.000	0.000
476	A	550	GLU	-1	-0.899	-0.943	65.804	4.571	4.571	0.000	0.000	0.000	0.000
477	A	551	ASN	0	-0.035	-0.014	69.200	-0.137	-0.137	0.000	0.000	0.000	0.000
478	A	552	GLU	-1	-0.764	-0.858	66.928	4.644	4.644	0.000	0.000	0.000	0.000
479	A	553	GLN	0	0.027	0.023	66.518	0.016	0.016	0.000	0.000	0.000	0.000
480	A	554	LYS	1	0.940	0.974	70.461	-4.239	-4.239	0.000	0.000	0.000	0.000
481	A	555	ARG	1	0.766	0.850	69.695	-4.605	-4.605	0.000	0.000	0.000	0.000
482	A	556	ILE	0	-0.007	-0.011	68.665	-0.065	-0.065	0.000	0.000	0.000	0.000
483	A	557	LEU	0	0.008	-0.001	72.614	-0.055	-0.055	0.000	0.000	0.000	0.000
484	A	558	GLY	0	0.009	0.017	75.170	-0.057	-0.057	0.000	0.000	0.000	0.000
485	A	559	LEU	0	-0.039	-0.007	74.336	-0.058	-0.058	0.000	0.000	0.000	0.000
486	A	560	LEU	0	-0.034	-0.027	75.277	-0.047	-0.047	0.000	0.000	0.000	0.000
487	A	561	GLU	-1	-0.931	-0.961	79.194	3.895	3.895	0.000	0.000	0.000	0.000
488	A	562	ASN	0	-0.037	-0.027	82.367	-0.022	-0.022	0.000	0.000	0.000	0.000
489	A	563	PHE	0	-0.070	-0.012	77.271	-0.045	-0.045	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:75:GLU)