FMO DATABASE

FMODB ID: GY5J1

Calculation Name: 2P3E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P3E

Chain ID: A

ChEMBL ID:

UniProt ID: O67262

Base Structure: X-ray

Registration Date: 2023-09-27

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	403
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6934436.445055
FMO2-HF: Nuclear repulsion	6778227.593315
FMO2-HF: Total energy	-156208.85174
FMO2-MP2: Total energy	-156671.289772

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:2:GLU)

Summations of interaction energy for fragment #1(A:2: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.
18.167	30.191	2.319	-5.675	-8.668	0.042

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.901 / q_NPA : -0.971

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	4	LEU	0	0.009	0.008	2.402	-12.323	-7.249	1.512	-2.785	-3.801	0.020
4	A	5	LYS	1	0.923	0.954	2.633	-80.950	-75.483	0.796	-2.575	-3.688	0.023
5	A	6	GLU	-1	-0.937	-0.966	3.211	29.263	30.287	0.013	-0.236	-0.801	-0.001
6	A	7	TYR	0	-0.105	-0.069	5.441	-3.300	-3.300	0.000	0.000	0.000	0.000
7	A	8	ASN	0	0.025	-0.011	7.480	-2.433	-2.433	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.048	0.034	6.689	4.399	4.399	0.000	0.000	0.000	0.000
9	A	10	TYR	0	-0.043	-0.024	7.774	1.999	1.999	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.011	0.001	6.709	-2.189	-2.189	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.890	-0.961	4.299	46.648	46.869	-0.001	-0.032	-0.188	0.000
12	A	13	TYR	0	-0.001	-0.019	4.214	-7.679	-7.441	-0.001	-0.047	-0.190	0.000
13	A	14	ARG	1	0.840	0.921	6.360	-25.699	-25.699	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.886	-0.944	9.395	21.963	21.963	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.027	-0.014	9.634	-1.848	-1.848	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.850	-0.927	10.617	20.395	20.395	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.034	0.001	7.108	2.789	2.789	0.000	0.000	0.000	0.000
18	A	19	PHE	0	-0.031	-0.022	8.612	-4.199	-4.199	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.021	-0.006	9.121	3.175	3.175	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.737	-0.835	11.371	17.553	17.553	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.008	-0.007	11.974	-1.726	-1.726	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.026	0.002	13.635	-1.198	-1.198	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.068	0.056	13.443	1.605	1.605	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.056	-0.011	11.602	-1.581	-1.581	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.855	0.934	14.784	-18.238	-18.238	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.916	-0.963	16.815	15.656	15.656	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.021	-0.006	16.259	-1.133	-1.133	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.006	-0.002	18.635	-0.879	-0.879	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.035	-0.021	20.353	-0.576	-0.576	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.054	-0.019	22.335	-0.828	-0.828	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.032	-0.033	22.078	-0.701	-0.701	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.006	0.029	23.966	-0.514	-0.514	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.083	-0.079	20.834	0.606	0.606	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.042	0.011	22.589	-0.426	-0.426	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.061	-0.021	19.309	-0.574	-0.574	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.010	-0.015	19.559	0.966	0.966	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.021	-0.013	16.053	-0.540	-0.540	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.030	-0.051	16.673	0.959	0.959	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.036	-0.028	14.047	0.087	0.087	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.011	-0.037	16.202	-0.480	-0.480	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.040	-0.054	16.079	-1.408	-1.408	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.012	0.018	11.495	-0.161	-0.161	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.015	0.004	15.613	-0.527	-0.527	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.946	0.974	19.150	-14.403	-14.403	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.942	-0.964	13.435	19.792	19.792	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.841	0.900	12.730	-19.357	-19.357	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.035	-0.012	17.659	-0.587	-0.587	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.884	-0.974	19.940	12.157	12.157	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.043	-0.006	17.110	-0.407	-0.407	0.000	0.000	0.000	0.000
50	A	51	TYR	0	-0.006	-0.041	19.156	-0.467	-0.467	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.962	0.986	22.240	-11.296	-11.296	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.904	0.951	18.607	-15.031	-15.031	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.006	0.024	21.069	-0.265	-0.265	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.036	-0.019	23.057	-0.386	-0.386	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.005	0.003	26.448	-0.156	-0.156	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.926	-0.955	28.385	8.913	8.913	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.058	-0.027	28.733	-0.303	-0.303	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.083	-0.038	30.384	0.073	0.073	0.000	0.000	0.000	0.000
59	A	60	ILE	0	0.021	0.004	24.958	0.084	0.084	0.000	0.000	0.000	0.000
60	A	61	CYS	0	-0.001	0.004	28.365	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.003	-0.003	24.370	0.380	0.380	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.036	0.019	26.718	-0.368	-0.368	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.011	-0.009	27.408	0.411	0.411	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.972	1.000	27.971	-10.101	-10.101	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.087	-0.034	23.914	0.138	0.138	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.017	-0.030	22.821	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.089	0.060	26.220	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	69	ASN	0	0.017	-0.013	26.362	-0.492	-0.492	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.011	-0.009	28.427	0.092	0.092	0.000	0.000	0.000	0.000
70	A	71	HIS	0	-0.037	-0.020	27.255	-0.083	-0.083	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.008	0.006	22.693	0.210	0.210	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.028	0.010	26.019	0.106	0.106	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.948	0.977	28.911	-9.758	-9.758	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.032	-0.001	22.502	-0.096	-0.096	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.012	-0.003	23.066	0.062	0.062	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.016	0.006	26.812	-0.145	-0.145	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.984	-0.997	29.055	10.362	10.362	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.069	-0.017	23.589	0.012	0.012	0.000	0.000	0.000	0.000
79	A	80	GLY	0	-0.043	-0.018	27.973	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.056	-0.016	27.359	-0.166	-0.166	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.040	-0.008	29.247	-0.346	-0.346	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.084	-0.048	30.452	0.369	0.369	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.873	-0.927	30.497	9.308	9.308	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.047	-0.028	31.980	0.246	0.246	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.018	-0.026	33.748	-0.158	-0.158	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.005	0.001	36.340	-0.166	-0.166	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.058	0.012	38.731	0.070	0.070	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.021	-0.013	38.139	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.828	-0.937	32.786	9.697	9.697	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.039	0.035	35.916	0.161	0.161	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.041	-0.024	37.176	0.107	0.107	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.038	-0.013	31.759	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.030	0.015	34.332	0.146	0.146	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.954	0.980	35.333	-7.354	-7.354	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.890	0.959	35.023	-9.005	-9.005	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.077	-0.042	32.552	0.026	0.026	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.008	0.004	34.189	0.180	0.180	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.050	-0.017	31.256	0.004	0.004	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.033	-0.004	35.524	-0.156	-0.156	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.077	0.020	37.816	0.201	0.201	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.849	-0.923	38.871	7.780	7.780	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.877	0.935	33.625	-8.979	-8.979	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.034	-0.009	34.650	0.297	0.297	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.021	0.020	34.217	-0.263	-0.263	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.004	-0.011	35.947	0.150	0.150	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.043	0.030	35.063	-0.234	-0.234	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.008	-0.014	37.181	0.009	0.009	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.026	-0.012	37.988	-0.132	-0.132	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.053	-0.007	39.839	-0.164	-0.164	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.826	0.919	40.447	-7.488	-7.488	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.035	-0.022	43.922	-0.221	-0.221	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.818	-0.925	47.005	6.115	6.115	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.944	0.976	47.563	-6.397	-6.397	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.776	-0.870	41.671	7.579	7.579	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.025	0.012	44.352	0.097	0.097	0.000	0.000	0.000	0.000
116	A	117	THR	0	0.002	-0.001	46.479	-0.063	-0.063	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.911	-0.951	45.390	6.826	6.826	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.042	-0.013	42.991	0.053	0.053	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.017	0.002	44.483	0.044	0.044	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.889	-0.944	47.352	6.270	6.270	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.144	-0.103	43.636	0.035	0.035	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.942	-0.973	44.698	6.573	6.573	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.088	-0.032	40.373	0.135	0.135	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.054	-0.005	37.124	-0.150	-0.150	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.037	-0.015	37.397	-0.221	-0.221	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.033	0.001	39.863	0.192	0.192	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.005	-0.013	35.785	-0.290	-0.290	0.000	0.000	0.000	0.000
128	A	129	VAL	0	-0.038	-0.029	39.649	0.069	0.069	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.800	-0.922	38.047	8.061	8.061	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.038	-0.013	42.370	-0.116	-0.116	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.867	0.914	46.089	-6.010	-6.010	0.000	0.000	0.000	0.000
132	A	133	GLN	0	0.001	0.002	49.457	0.009	0.009	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.739	-0.866	43.768	7.141	7.141	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.004	0.006	47.077	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.808	-0.885	49.536	5.727	5.727	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.001	0.002	49.949	-0.059	-0.059	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.001	-0.006	45.431	-0.038	-0.038	0.000	0.000	0.000	0.000
138	A	139	ASN	0	0.024	0.013	50.023	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.939	-0.957	53.101	5.599	5.599	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.009	-0.004	50.073	-0.058	-0.058	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.011	-0.013	51.207	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.044	0.020	52.936	-0.057	-0.057	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.859	0.932	56.174	-5.442	-5.442	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.042	-0.029	51.468	-0.056	-0.056	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.043	0.003	55.462	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.836	0.934	50.108	-6.262	-6.262	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.942	0.976	50.717	-5.862	-5.862	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.041	0.031	47.444	0.110	0.110	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.895	0.951	44.152	-6.744	-6.744	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.006	0.004	43.669	0.143	0.143	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.035	0.018	40.042	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.022	-0.002	42.008	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.884	0.962	33.478	-8.442	-8.442	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.033	-0.026	37.830	-0.168	-0.168	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.064	-0.041	36.483	0.407	0.407	0.000	0.000	0.000	0.000
156	A	157	PRO	0	-0.015	0.004	34.246	-0.132	-0.132	0.000	0.000	0.000	0.000
157	A	174	SER	0	-0.016	-0.021	36.373	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	175	LYS	1	0.950	0.975	37.632	-8.239	-8.239	0.000	0.000	0.000	0.000
159	A	176	PHE	0	-0.069	-0.039	35.143	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	177	GLY	0	0.049	0.028	38.730	0.027	0.027	0.000	0.000	0.000	0.000
161	A	178	VAL	0	-0.025	0.001	39.787	-0.144	-0.144	0.000	0.000	0.000	0.000
162	A	179	ASP	-1	-0.798	-0.903	41.125	7.202	7.202	0.000	0.000	0.000	0.000
163	A	180	ILE	0	0.040	0.014	38.644	-0.155	-0.155	0.000	0.000	0.000	0.000
164	A	181	ARG	1	0.834	0.909	41.856	-7.039	-7.039	0.000	0.000	0.000	0.000
165	A	182	GLU	-1	-0.931	-0.961	45.000	6.151	6.151	0.000	0.000	0.000	0.000
166	A	183	ALA	0	0.005	0.007	43.398	-0.075	-0.075	0.000	0.000	0.000	0.000
167	A	184	GLN	0	0.072	0.046	45.507	0.004	0.004	0.000	0.000	0.000	0.000
168	A	185	LYS	1	0.934	0.972	48.087	-5.878	-5.878	0.000	0.000	0.000	0.000
169	A	186	GLU	-1	-0.770	-0.873	46.468	6.157	6.157	0.000	0.000	0.000	0.000
170	A	187	TYR	0	0.015	-0.021	42.419	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	188	GLU	-1	-0.841	-0.921	48.678	5.673	5.673	0.000	0.000	0.000	0.000
172	A	189	TYR	0	-0.172	-0.102	51.674	-0.165	-0.165	0.000	0.000	0.000	0.000
173	A	190	ALA	0	0.059	0.013	49.255	-0.079	-0.079	0.000	0.000	0.000	0.000
174	A	191	SER	0	-0.062	-0.040	51.299	-0.075	-0.075	0.000	0.000	0.000	0.000
175	A	192	LYS	1	0.893	0.951	53.159	-5.503	-5.503	0.000	0.000	0.000	0.000
176	A	193	LEU	0	-0.085	-0.019	52.289	-0.106	-0.106	0.000	0.000	0.000	0.000
177	A	194	GLU	-1	-0.912	-0.957	54.380	5.330	5.330	0.000	0.000	0.000	0.000
178	A	195	ASN	0	-0.074	-0.039	54.171	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	196	LEU	0	-0.024	-0.003	49.150	0.144	0.144	0.000	0.000	0.000	0.000
180	A	197	GLU	-1	-0.891	-0.939	48.158	6.336	6.336	0.000	0.000	0.000	0.000
181	A	198	ILE	0	-0.024	-0.021	46.040	0.154	0.154	0.000	0.000	0.000	0.000
182	A	199	VAL	0	-0.001	0.002	42.319	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	200	GLY	0	0.039	0.007	40.465	0.130	0.130	0.000	0.000	0.000	0.000
184	A	201	ILE	0	-0.019	0.023	38.149	-0.185	-0.185	0.000	0.000	0.000	0.000
185	A	202	HIS	0	-0.019	-0.003	32.893	-0.077	-0.077	0.000	0.000	0.000	0.000
186	A	203	CYS	0	-0.037	0.004	33.217	-0.115	-0.115	0.000	0.000	0.000	0.000
187	A	204	HIS	0	0.069	0.030	27.474	0.177	0.177	0.000	0.000	0.000	0.000
188	A	205	ILE	0	0.005	-0.001	27.415	-0.141	-0.141	0.000	0.000	0.000	0.000
189	A	206	GLY	0	0.019	0.014	28.020	-0.069	-0.069	0.000	0.000	0.000	0.000
190	A	207	SER	0	-0.040	-0.032	24.766	0.320	0.320	0.000	0.000	0.000	0.000
191	A	208	GLN	0	-0.031	-0.009	17.143	-0.141	-0.141	0.000	0.000	0.000	0.000
192	A	209	ILE	0	0.026	0.027	21.579	0.045	0.045	0.000	0.000	0.000	0.000
193	A	210	LEU	0	-0.012	-0.011	15.570	0.242	0.242	0.000	0.000	0.000	0.000
194	A	211	ASP	-1	-0.825	-0.881	18.602	12.022	12.022	0.000	0.000	0.000	0.000
195	A	212	ILE	0	0.007	-0.010	20.169	-0.483	-0.483	0.000	0.000	0.000	0.000
196	A	213	SER	0	0.014	-0.021	22.727	-0.437	-0.437	0.000	0.000	0.000	0.000
197	A	214	PRO	0	-0.026	-0.018	25.220	-0.375	-0.375	0.000	0.000	0.000	0.000
198	A	215	TYR	0	-0.011	-0.035	23.779	-0.151	-0.151	0.000	0.000	0.000	0.000
199	A	216	ARG	1	0.966	0.998	27.263	-9.977	-9.977	0.000	0.000	0.000	0.000
200	A	217	GLU	-1	-0.821	-0.898	29.841	8.077	8.077	0.000	0.000	0.000	0.000
201	A	218	ALA	0	-0.022	-0.023	31.036	-0.271	-0.271	0.000	0.000	0.000	0.000
202	A	219	VAL	0	0.027	0.000	30.011	-0.235	-0.235	0.000	0.000	0.000	0.000
203	A	220	GLU	-1	-0.882	-0.939	33.092	8.146	8.146	0.000	0.000	0.000	0.000
204	A	221	LYS	1	0.809	0.897	35.502	-8.083	-8.083	0.000	0.000	0.000	0.000
205	A	222	VAL	0	-0.002	0.003	35.033	-0.214	-0.214	0.000	0.000	0.000	0.000
206	A	223	VAL	0	0.038	0.019	35.806	-0.194	-0.194	0.000	0.000	0.000	0.000
207	A	224	SER	0	0.003	0.017	38.464	-0.213	-0.213	0.000	0.000	0.000	0.000
208	A	225	LEU	0	-0.014	-0.017	40.812	-0.207	-0.207	0.000	0.000	0.000	0.000
209	A	226	TYR	0	0.026	-0.008	40.122	-0.133	-0.133	0.000	0.000	0.000	0.000
210	A	227	GLU	-1	-0.936	-0.952	41.454	6.899	6.899	0.000	0.000	0.000	0.000
211	A	228	SER	0	-0.061	-0.045	44.287	-0.217	-0.217	0.000	0.000	0.000	0.000
212	A	229	LEU	0	-0.023	-0.020	44.119	-0.169	-0.169	0.000	0.000	0.000	0.000
213	A	230	THR	0	0.007	-0.007	44.750	-0.106	-0.106	0.000	0.000	0.000	0.000
214	A	231	GLN	0	-0.084	-0.045	47.480	-0.203	-0.203	0.000	0.000	0.000	0.000
215	A	232	LYS	1	0.773	0.887	50.007	-5.798	-5.798	0.000	0.000	0.000	0.000
216	A	233	GLY	0	-0.004	0.000	51.052	-0.103	-0.103	0.000	0.000	0.000	0.000
217	A	234	PHE	0	-0.069	-0.030	47.747	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	235	ASP	-1	-0.905	-0.953	46.480	6.577	6.577	0.000	0.000	0.000	0.000
219	A	236	ILE	0	-0.037	-0.009	41.122	0.067	0.067	0.000	0.000	0.000	0.000
220	A	237	LYS	1	0.954	0.972	41.985	-6.614	-6.614	0.000	0.000	0.000	0.000
221	A	238	TYR	0	-0.034	-0.026	37.451	0.111	0.111	0.000	0.000	0.000	0.000
222	A	239	LEU	0	0.009	-0.001	35.471	-0.142	-0.142	0.000	0.000	0.000	0.000
223	A	240	ASP	-1	-0.810	-0.911	32.434	9.360	9.360	0.000	0.000	0.000	0.000
224	A	241	ILE	0	0.008	-0.020	28.344	-0.130	-0.130	0.000	0.000	0.000	0.000
225	A	242	GLY	0	0.014	0.033	29.779	0.199	0.199	0.000	0.000	0.000	0.000
226	A	243	GLY	0	0.021	0.010	25.931	0.286	0.286	0.000	0.000	0.000	0.000
227	A	244	GLY	0	-0.055	-0.031	24.450	-0.129	-0.129	0.000	0.000	0.000	0.000
228	A	245	LEU	0	0.039	0.029	18.941	0.146	0.146	0.000	0.000	0.000	0.000
229	A	246	GLY	0	-0.053	-0.028	18.802	0.122	0.122	0.000	0.000	0.000	0.000
230	A	247	ILE	0	-0.050	-0.019	14.739	0.149	0.149	0.000	0.000	0.000	0.000
231	A	248	LYS	1	0.845	0.927	7.382	-27.482	-27.482	0.000	0.000	0.000	0.000
232	A	249	TYR	0	-0.009	0.023	12.715	-0.025	-0.025	0.000	0.000	0.000	0.000
233	A	250	LYS	1	0.927	0.975	12.972	-14.187	-14.187	0.000	0.000	0.000	0.000
234	A	251	PRO	0	0.015	0.004	9.219	0.586	0.586	0.000	0.000	0.000	0.000
235	A	252	GLU	-1	-0.862	-0.936	9.466	20.291	20.291	0.000	0.000	0.000	0.000
236	A	253	ASP	-1	-0.847	-0.912	11.975	16.782	16.782	0.000	0.000	0.000	0.000
237	A	254	LYS	1	0.939	0.959	8.755	-20.816	-20.816	0.000	0.000	0.000	0.000
238	A	255	GLU	-1	-0.843	-0.903	11.396	19.132	19.132	0.000	0.000	0.000	0.000
239	A	256	PRO	0	0.006	0.024	13.382	0.403	0.403	0.000	0.000	0.000	0.000
240	A	257	ALA	0	0.002	-0.001	14.476	0.447	0.447	0.000	0.000	0.000	0.000
241	A	258	PRO	0	-0.001	-0.020	16.218	-0.633	-0.633	0.000	0.000	0.000	0.000
242	A	259	GLN	0	-0.004	-0.015	18.236	-0.418	-0.418	0.000	0.000	0.000	0.000
243	A	260	ASP	-1	-0.795	-0.889	16.450	14.716	14.716	0.000	0.000	0.000	0.000
244	A	261	LEU	0	-0.051	-0.022	19.806	-0.504	-0.504	0.000	0.000	0.000	0.000
245	A	262	ALA	0	0.012	-0.006	22.682	-0.507	-0.507	0.000	0.000	0.000	0.000
246	A	263	ASP	-1	-0.902	-0.955	21.446	11.730	11.730	0.000	0.000	0.000	0.000
247	A	264	LEU	0	-0.123	-0.053	23.967	-0.453	-0.453	0.000	0.000	0.000	0.000
248	A	265	LEU	0	-0.001	-0.011	25.685	-0.394	-0.394	0.000	0.000	0.000	0.000
249	A	266	LYS	1	0.997	1.010	27.738	-9.963	-9.963	0.000	0.000	0.000	0.000
250	A	267	ASP	-1	-0.994	-1.004	29.517	8.738	8.738	0.000	0.000	0.000	0.000
251	A	268	LEU	0	-0.007	0.006	31.311	-0.242	-0.242	0.000	0.000	0.000	0.000
252	A	269	LEU	0	-0.016	-0.021	30.041	-0.203	-0.203	0.000	0.000	0.000	0.000
253	A	270	GLU	-1	-0.879	-0.921	33.668	8.086	8.086	0.000	0.000	0.000	0.000
254	A	271	ASN	0	-0.079	-0.062	35.058	-0.388	-0.388	0.000	0.000	0.000	0.000
255	A	272	VAL	0	-0.011	0.015	36.226	-0.271	-0.271	0.000	0.000	0.000	0.000
256	A	273	LYS	1	0.841	0.923	37.691	-7.055	-7.055	0.000	0.000	0.000	0.000
257	A	274	ALA	0	-0.014	0.010	38.520	0.020	0.020	0.000	0.000	0.000	0.000
258	A	275	LYS	1	0.942	0.981	34.143	-8.377	-8.377	0.000	0.000	0.000	0.000
259	A	276	ILE	0	0.047	0.024	30.504	-0.045	-0.045	0.000	0.000	0.000	0.000
260	A	277	ILE	0	-0.020	-0.012	31.616	0.109	0.109	0.000	0.000	0.000	0.000
261	A	278	LEU	0	0.017	0.011	25.207	0.074	0.074	0.000	0.000	0.000	0.000
262	A	279	GLU	-1	-0.802	-0.911	27.928	9.487	9.487	0.000	0.000	0.000	0.000
263	A	280	PRO	0	-0.033	0.003	22.522	0.210	0.210	0.000	0.000	0.000	0.000
264	A	281	GLY	0	0.078	0.024	23.787	-0.185	-0.185	0.000	0.000	0.000	0.000
265	A	282	ARG	1	0.879	0.902	19.238	-13.077	-13.077	0.000	0.000	0.000	0.000
266	A	283	SER	0	0.018	0.036	17.886	0.654	0.654	0.000	0.000	0.000	0.000
267	A	284	ILE	0	0.043	0.040	17.676	0.661	0.661	0.000	0.000	0.000	0.000
268	A	285	MET	0	0.032	0.005	18.406	0.837	0.837	0.000	0.000	0.000	0.000
269	A	286	GLY	0	-0.022	-0.016	17.904	0.487	0.487	0.000	0.000	0.000	0.000
270	A	287	ASN	0	0.004	-0.001	12.407	0.477	0.477	0.000	0.000	0.000	0.000
271	A	288	ALA	0	0.016	0.035	13.361	1.538	1.538	0.000	0.000	0.000	0.000
272	A	289	GLY	0	-0.001	0.002	15.950	0.026	0.026	0.000	0.000	0.000	0.000
273	A	290	ILE	0	-0.047	-0.010	12.042	0.670	0.670	0.000	0.000	0.000	0.000
274	A	291	LEU	0	-0.007	0.001	15.525	-0.968	-0.968	0.000	0.000	0.000	0.000
275	A	292	ILE	0	-0.021	-0.006	14.545	0.764	0.764	0.000	0.000	0.000	0.000
276	A	293	THR	0	0.004	-0.022	17.825	-1.183	-1.183	0.000	0.000	0.000	0.000
277	A	294	GLN	0	0.010	-0.006	19.289	0.359	0.359	0.000	0.000	0.000	0.000
278	A	295	VAL	0	0.022	0.012	20.042	-0.660	-0.660	0.000	0.000	0.000	0.000
279	A	296	GLN	0	-0.075	-0.035	22.762	-0.734	-0.734	0.000	0.000	0.000	0.000
280	A	297	PHE	0	-0.031	-0.029	26.565	-0.426	-0.426	0.000	0.000	0.000	0.000
281	A	298	LEU	0	0.030	0.032	23.254	0.318	0.318	0.000	0.000	0.000	0.000
282	A	299	LYS	1	0.917	0.960	27.263	-9.981	-9.981	0.000	0.000	0.000	0.000
283	A	300	ASP	-1	-0.758	-0.857	28.909	11.232	11.232	0.000	0.000	0.000	0.000
284	A	301	LYS	1	0.856	0.920	30.992	-9.426	-9.426	0.000	0.000	0.000	0.000
285	A	302	GLY	0	0.003	0.005	32.701	0.075	0.075	0.000	0.000	0.000	0.000
286	A	303	SER	0	0.015	-0.001	30.449	0.033	0.033	0.000	0.000	0.000	0.000
287	A	304	LYS	1	0.897	0.973	27.792	-10.453	-10.453	0.000	0.000	0.000	0.000
288	A	305	HIS	1	0.887	0.928	24.839	-11.991	-11.991	0.000	0.000	0.000	0.000
289	A	306	PHE	0	-0.030	-0.014	25.695	0.073	0.073	0.000	0.000	0.000	0.000
290	A	307	ILE	0	0.035	0.011	20.297	-0.151	-0.151	0.000	0.000	0.000	0.000
291	A	308	ILE	0	-0.013	-0.001	24.074	0.071	0.071	0.000	0.000	0.000	0.000
292	A	309	VAL	0	0.012	0.013	20.917	0.115	0.115	0.000	0.000	0.000	0.000
293	A	310	ASP	-1	-0.769	-0.849	23.663	12.690	12.690	0.000	0.000	0.000	0.000
294	A	311	ALA	0	0.002	0.005	22.618	-0.316	-0.316	0.000	0.000	0.000	0.000
295	A	312	GLY	0	0.039	0.009	24.678	0.106	0.106	0.000	0.000	0.000	0.000
296	A	313	MET	0	-0.035	-0.013	25.823	0.191	0.191	0.000	0.000	0.000	0.000
297	A	314	ASN	0	-0.038	-0.019	27.425	-0.063	-0.063	0.000	0.000	0.000	0.000
298	A	315	ASP	-1	-0.822	-0.891	24.511	11.769	11.769	0.000	0.000	0.000	0.000
299	A	316	LEU	0	0.009	0.018	19.705	0.238	0.238	0.000	0.000	0.000	0.000
300	A	317	ILE	0	0.058	0.030	24.004	0.066	0.066	0.000	0.000	0.000	0.000
301	A	318	ARG	1	0.893	0.943	19.965	-14.145	-14.145	0.000	0.000	0.000	0.000
302	A	319	PRO	0	-0.021	-0.007	20.797	-0.267	-0.267	0.000	0.000	0.000	0.000
303	A	320	SER	0	-0.018	-0.013	23.362	-0.373	-0.373	0.000	0.000	0.000	0.000
304	A	321	ILE	0	0.004	-0.005	27.029	-0.303	-0.303	0.000	0.000	0.000	0.000
305	A	322	TYR	0	-0.059	-0.033	24.979	-0.320	-0.320	0.000	0.000	0.000	0.000
306	A	323	ASN	0	-0.010	0.011	24.964	0.069	0.069	0.000	0.000	0.000	0.000
307	A	324	ALA	0	-0.061	-0.015	20.970	0.363	0.363	0.000	0.000	0.000	0.000
308	A	325	TYR	0	-0.041	-0.039	12.408	-0.595	-0.595	0.000	0.000	0.000	0.000
309	A	326	HIS	0	0.034	0.007	15.565	-0.657	-0.657	0.000	0.000	0.000	0.000
310	A	327	HIS	0	0.085	0.071	8.329	-2.539	-2.539	0.000	0.000	0.000	0.000
311	A	328	ILE	0	-0.013	-0.008	12.740	-0.041	-0.041	0.000	0.000	0.000	0.000
312	A	329	ILE	0	-0.010	0.006	7.947	0.370	0.370	0.000	0.000	0.000	0.000
313	A	330	PRO	0	0.015	0.026	10.463	-1.543	-1.543	0.000	0.000	0.000	0.000
314	A	331	VAL	0	0.015	0.001	10.647	2.691	2.691	0.000	0.000	0.000	0.000
315	A	332	GLU	-1	-0.831	-0.899	11.552	19.156	19.156	0.000	0.000	0.000	0.000
316	A	333	THR	0	-0.087	-0.026	8.493	-0.136	-0.136	0.000	0.000	0.000	0.000
317	A	334	LYS	1	0.947	0.967	11.705	-18.618	-18.618	0.000	0.000	0.000	0.000
318	A	335	GLU	-1	-0.920	-0.963	14.273	16.534	16.534	0.000	0.000	0.000	0.000
319	A	336	ARG	1	0.781	0.878	11.714	-25.655	-25.655	0.000	0.000	0.000	0.000
320	A	337	LYS	1	0.860	0.925	15.216	-14.358	-14.358	0.000	0.000	0.000	0.000
321	A	338	LYS	1	0.824	0.914	13.807	-18.390	-18.390	0.000	0.000	0.000	0.000
322	A	339	VAL	0	0.026	0.028	18.000	-0.959	-0.959	0.000	0.000	0.000	0.000
323	A	340	VAL	0	0.035	0.024	19.128	0.724	0.724	0.000	0.000	0.000	0.000
324	A	341	ALA	0	-0.027	-0.032	20.887	-0.738	-0.738	0.000	0.000	0.000	0.000
325	A	342	ASP	-1	-0.784	-0.876	21.716	12.182	12.182	0.000	0.000	0.000	0.000
326	A	343	ILE	0	-0.042	-0.020	18.059	-0.073	-0.073	0.000	0.000	0.000	0.000
327	A	344	VAL	0	0.014	-0.010	22.287	-0.087	-0.087	0.000	0.000	0.000	0.000
328	A	345	GLY	0	0.072	0.043	25.342	0.293	0.293	0.000	0.000	0.000	0.000
329	A	346	PRO	0	-0.071	-0.037	26.774	-0.355	-0.355	0.000	0.000	0.000	0.000
330	A	347	ILE	0	-0.059	-0.019	29.981	-0.426	-0.426	0.000	0.000	0.000	0.000
331	A	348	CYS	0	-0.056	-0.023	32.004	0.004	0.004	0.000	0.000	0.000	0.000
332	A	349	GLU	-1	-0.837	-0.921	32.618	8.476	8.476	0.000	0.000	0.000	0.000
333	A	350	THR	0	-0.024	-0.018	32.156	0.246	0.246	0.000	0.000	0.000	0.000
334	A	351	GLY	0	0.010	0.004	30.397	0.263	0.263	0.000	0.000	0.000	0.000
335	A	352	ASP	-1	-0.767	-0.864	27.935	11.452	11.452	0.000	0.000	0.000	0.000
336	A	353	PHE	0	-0.019	-0.003	23.662	0.122	0.122	0.000	0.000	0.000	0.000
337	A	354	LEU	0	-0.014	-0.017	20.276	0.173	0.173	0.000	0.000	0.000	0.000
338	A	355	ALA	0	-0.059	-0.041	18.756	0.652	0.652	0.000	0.000	0.000	0.000
339	A	356	LEU	0	-0.017	0.001	20.815	-0.421	-0.421	0.000	0.000	0.000	0.000
340	A	357	ASP	-1	-0.940	-0.960	21.734	12.348	12.348	0.000	0.000	0.000	0.000
341	A	358	ARG	1	0.885	0.919	15.326	-17.009	-17.009	0.000	0.000	0.000	0.000
342	A	359	GLU	-1	-0.914	-0.966	15.950	16.368	16.368	0.000	0.000	0.000	0.000
343	A	360	ILE	0	-0.014	-0.009	14.180	1.453	1.453	0.000	0.000	0.000	0.000
344	A	361	GLU	-1	-0.796	-0.882	12.499	23.443	23.443	0.000	0.000	0.000	0.000
345	A	362	GLU	-1	-0.865	-0.945	15.711	13.669	13.669	0.000	0.000	0.000	0.000
346	A	363	VAL	0	0.034	0.031	17.044	0.490	0.490	0.000	0.000	0.000	0.000
347	A	364	GLN	0	-0.021	-0.022	19.524	-1.130	-1.130	0.000	0.000	0.000	0.000
348	A	365	ARG	1	0.909	0.937	22.035	-10.554	-10.554	0.000	0.000	0.000	0.000
349	A	366	GLY	0	-0.028	-0.009	23.593	-0.041	-0.041	0.000	0.000	0.000	0.000
350	A	367	GLU	-1	-0.835	-0.912	18.159	16.519	16.519	0.000	0.000	0.000	0.000
351	A	368	TYR	0	0.036	0.006	16.533	-0.482	-0.482	0.000	0.000	0.000	0.000
352	A	369	LEU	0	-0.014	-0.002	14.848	1.141	1.141	0.000	0.000	0.000	0.000
353	A	370	ALA	0	0.028	0.009	11.756	-0.999	-0.999	0.000	0.000	0.000	0.000
354	A	371	VAL	0	-0.030	-0.019	13.459	0.832	0.832	0.000	0.000	0.000	0.000
355	A	372	LEU	0	0.028	0.010	8.652	-0.323	-0.323	0.000	0.000	0.000	0.000
356	A	373	SER	0	0.009	-0.021	12.912	-1.332	-1.332	0.000	0.000	0.000	0.000
357	A	374	ALA	0	-0.023	-0.009	14.873	-1.242	-1.242	0.000	0.000	0.000	0.000
358	A	375	GLY	0	0.046	0.018	17.616	-0.812	-0.812	0.000	0.000	0.000	0.000
359	A	376	ALA	0	-0.025	0.001	19.376	-0.707	-0.707	0.000	0.000	0.000	0.000
360	A	377	TYR	0	-0.075	-0.055	21.684	0.257	0.257	0.000	0.000	0.000	0.000
361	A	378	GLY	0	0.039	0.026	22.361	0.037	0.037	0.000	0.000	0.000	0.000
362	A	379	PHE	0	0.058	0.019	23.282	-0.555	-0.555	0.000	0.000	0.000	0.000
363	A	380	ALA	0	-0.042	-0.016	25.618	-0.466	-0.466	0.000	0.000	0.000	0.000
364	A	381	MET	0	-0.058	-0.027	27.171	-0.289	-0.289	0.000	0.000	0.000	0.000
365	A	382	SER	0	-0.032	-0.015	27.388	-0.178	-0.178	0.000	0.000	0.000	0.000
366	A	383	SER	0	-0.029	-0.032	29.155	-0.436	-0.436	0.000	0.000	0.000	0.000
367	A	384	HIS	0	-0.021	-0.025	32.082	0.047	0.047	0.000	0.000	0.000	0.000
368	A	385	TYR	0	-0.066	-0.043	33.538	-0.320	-0.320	0.000	0.000	0.000	0.000
369	A	386	ASN	0	-0.009	-0.023	34.312	0.364	0.364	0.000	0.000	0.000	0.000
370	A	387	MET	0	0.011	0.016	36.438	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	388	ARG	1	0.943	0.987	30.738	-9.940	-9.940	0.000	0.000	0.000	0.000
372	A	389	PRO	0	-0.001	-0.002	32.032	0.045	0.045	0.000	0.000	0.000	0.000
373	A	390	ARG	1	0.858	0.941	28.851	-9.535	-9.535	0.000	0.000	0.000	0.000
374	A	391	ALA	0	-0.002	0.001	24.329	-0.124	-0.124	0.000	0.000	0.000	0.000
375	A	392	ALA	0	-0.004	-0.007	25.250	-0.263	-0.263	0.000	0.000	0.000	0.000
376	A	393	GLU	-1	-0.829	-0.891	23.066	12.930	12.930	0.000	0.000	0.000	0.000
377	A	394	VAL	0	-0.008	-0.009	20.430	-0.611	-0.611	0.000	0.000	0.000	0.000
378	A	395	LEU	0	-0.026	-0.007	19.873	0.582	0.582	0.000	0.000	0.000	0.000
379	A	396	VAL	0	0.008	0.001	15.976	-0.595	-0.595	0.000	0.000	0.000	0.000
380	A	397	GLU	-1	-0.882	-0.939	18.117	14.613	14.613	0.000	0.000	0.000	0.000
381	A	398	ASN	0	-0.015	-0.013	16.650	0.121	0.121	0.000	0.000	0.000	0.000
382	A	399	GLY	0	0.014	0.013	16.851	-0.795	-0.795	0.000	0.000	0.000	0.000
383	A	400	SER	0	-0.082	-0.022	18.331	-0.874	-0.874	0.000	0.000	0.000	0.000
384	A	401	VAL	0	0.068	0.010	19.980	0.628	0.628	0.000	0.000	0.000	0.000
385	A	402	LYS	1	0.940	0.979	22.167	-12.046	-12.046	0.000	0.000	0.000	0.000
386	A	403	LEU	0	-0.012	0.000	24.010	0.311	0.311	0.000	0.000	0.000	0.000
387	A	404	ILE	0	-0.054	-0.029	23.425	-0.532	-0.532	0.000	0.000	0.000	0.000
388	A	405	ARG	1	0.883	0.942	26.799	-10.664	-10.664	0.000	0.000	0.000	0.000
389	A	406	LYS	1	0.951	0.987	27.547	-8.951	-8.951	0.000	0.000	0.000	0.000
390	A	407	ARG	1	0.868	0.931	24.682	-11.963	-11.963	0.000	0.000	0.000	0.000
391	A	408	GLU	-1	-0.728	-0.829	29.857	9.436	9.436	0.000	0.000	0.000	0.000
392	A	409	ASN	0	0.015	-0.004	33.064	0.071	0.071	0.000	0.000	0.000	0.000
393	A	410	TYR	0	0.044	-0.015	35.417	0.068	0.068	0.000	0.000	0.000	0.000
394	A	411	ASP	-1	-0.870	-0.926	38.356	7.458	7.458	0.000	0.000	0.000	0.000
395	A	412	TYR	0	-0.051	-0.026	35.408	0.008	0.008	0.000	0.000	0.000	0.000
396	A	413	ILE	0	-0.059	-0.028	35.476	-0.048	-0.048	0.000	0.000	0.000	0.000
397	A	414	VAL	0	0.002	-0.007	38.939	-0.076	-0.076	0.000	0.000	0.000	0.000
398	A	415	GLU	-1	-0.913	-0.941	41.988	7.047	7.047	0.000	0.000	0.000	0.000
399	A	416	PRO	0	0.016	0.009	42.452	-0.170	-0.170	0.000	0.000	0.000	0.000
400	A	417	SER	0	-0.078	-0.054	45.660	-0.167	-0.167	0.000	0.000	0.000	0.000
401	A	418	LEU	0	-0.062	-0.020	46.739	-0.126	-0.126	0.000	0.000	0.000	0.000
402	A	419	ASP	-1	-0.953	-0.970	48.768	6.194	6.194	0.000	0.000	0.000	0.000
403	A	420	ILE	0	-0.074	-0.022	49.645	-0.110	-0.110	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)