FMO DATABASE

FMODB ID: N2NKQ

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	403
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6949936.890419
FMO2-HF: Nuclear repulsion	6793723.845406
FMO2-HF: Total energy	-156213.045013
FMO2-MP2: Total energy	-156675.421682

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.
6.05	19.008	6.498	-7.628	-11.826	0.076

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 : -0.833 / q_NPA : -0.929

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	0.008	0.011	2.270	-15.293	-9.262	2.666	-3.931	-4.766	0.034
4	A	5	LYS	1	0.829	0.893	2.329	-87.632	-82.694	3.821	-3.049	-5.710	0.039
5	A	6	GLU	-1	-0.833	-0.879	3.952	20.024	20.710	0.001	-0.151	-0.535	0.000
6	A	7	TYR	0	-0.114	-0.060	5.868	-3.710	-3.710	0.000	0.000	0.000	0.000
7	A	8	ASN	0	0.009	-0.026	7.374	-2.431	-2.431	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.054	0.035	6.042	5.325	5.325	0.000	0.000	0.000	0.000
9	A	10	TYR	0	-0.023	-0.010	6.641	3.878	3.878	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.008	-0.001	6.411	-3.058	-3.058	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.781	-0.874	3.661	55.196	56.039	0.009	-0.335	-0.516	0.002
12	A	13	TYR	0	-0.002	-0.019	3.907	-10.567	-10.107	0.001	-0.162	-0.299	0.001
13	A	14	ARG	1	0.802	0.891	5.943	-28.763	-28.763	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.907	-0.955	9.020	23.239	23.239	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.000	0.010	9.859	-2.118	-2.118	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.796	-0.886	10.891	20.890	20.890	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.033	-0.004	6.722	3.277	3.277	0.000	0.000	0.000	0.000
18	A	19	PHE	0	-0.024	-0.016	8.133	-4.475	-4.475	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.028	0.002	8.578	3.693	3.693	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.725	-0.815	10.954	18.417	18.417	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.023	-0.004	11.460	-1.970	-1.970	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.026	-0.009	13.007	-1.070	-1.070	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.011	-0.002	12.950	2.160	2.160	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.022	-0.023	10.794	-1.797	-1.797	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.817	0.901	14.241	-19.597	-19.597	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.810	-0.889	16.459	17.601	17.601	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.037	0.000	15.863	-1.226	-1.226	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.003	-0.008	17.992	-0.962	-0.962	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.046	-0.014	19.823	-0.711	-0.711	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.071	-0.041	22.015	-0.829	-0.829	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.022	-0.023	21.620	-0.710	-0.710	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.017	0.034	23.903	-0.478	-0.478	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.046	-0.054	20.098	0.626	0.626	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.017	0.014	22.388	-0.463	-0.463	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.052	-0.017	19.089	-0.574	-0.574	0.000	0.000	0.000	0.000
36	A	37	TYR	0	0.008	-0.018	19.155	1.043	1.043	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.030	-0.012	15.630	-0.517	-0.517	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.021	-0.036	16.315	0.921	0.921	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.028	-0.040	13.336	0.183	0.183	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.019	-0.040	15.486	-0.623	-0.623	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.030	-0.052	15.358	-1.515	-1.515	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.027	0.022	11.279	-0.082	-0.082	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.010	-0.008	15.176	-0.733	-0.733	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.794	0.873	18.787	-16.157	-16.157	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.908	-0.952	13.849	19.863	19.863	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.840	0.912	12.685	-20.664	-20.664	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.013	-0.005	17.988	-0.671	-0.671	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.834	-0.932	20.255	12.550	12.550	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.026	-0.002	17.237	-0.408	-0.408	0.000	0.000	0.000	0.000
50	A	51	TYR	0	0.005	-0.025	19.312	-0.639	-0.639	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.894	0.942	22.220	-11.667	-11.667	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.806	0.908	20.608	-14.582	-14.582	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.010	0.027	21.275	-0.280	-0.280	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.025	-0.019	23.208	-0.455	-0.455	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.009	0.007	26.369	-0.165	-0.165	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.869	-0.933	28.392	9.287	9.287	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.013	0.019	29.211	-0.346	-0.346	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.042	-0.023	31.299	-0.061	-0.061	0.000	0.000	0.000	0.000
59	A	60	ILE	0	0.008	0.008	25.133	0.029	0.029	0.000	0.000	0.000	0.000
60	A	61	CYS	0	0.019	0.005	28.484	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.012	-0.016	24.228	0.438	0.438	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.035	0.020	26.955	-0.385	-0.385	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.009	-0.010	27.660	0.391	0.391	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.819	0.885	28.958	-9.682	-9.682	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.054	-0.010	24.206	0.151	0.151	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.054	-0.060	22.525	-0.053	-0.053	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.091	0.067	26.050	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	69	ASN	0	-0.006	-0.030	25.673	-0.444	-0.444	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.022	0.000	27.720	0.154	0.154	0.000	0.000	0.000	0.000
70	A	71	HIS	0	0.005	0.003	26.519	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.003	0.009	22.139	0.216	0.216	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.025	0.011	25.486	0.082	0.082	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.814	0.892	28.472	-10.634	-10.634	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.045	-0.008	21.724	-0.092	-0.092	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.019	-0.001	22.661	0.077	0.077	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.027	0.009	26.262	-0.164	-0.164	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.841	-0.907	28.421	10.520	10.520	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.063	-0.014	23.172	0.080	0.080	0.000	0.000	0.000	0.000
79	A	80	GLY	0	-0.014	-0.007	27.428	-0.046	-0.046	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.070	-0.023	27.569	-0.222	-0.222	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.066	0.021	29.510	-0.401	-0.401	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.079	-0.040	30.493	0.408	0.408	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.770	-0.854	30.891	9.637	9.637	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.042	-0.014	32.173	0.271	0.271	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.032	-0.031	34.098	-0.141	-0.141	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.025	-0.032	36.355	-0.187	-0.187	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.060	0.012	38.488	0.093	0.093	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.027	-0.012	38.085	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.788	-0.902	33.224	9.623	9.623	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.044	0.048	35.725	0.174	0.174	0.000	0.000	0.000	0.000
91	A	92	TYR	0	0.006	0.004	37.237	0.119	0.119	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.047	-0.012	31.223	0.033	0.033	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.030	0.010	34.041	0.189	0.189	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.853	0.913	35.068	-7.474	-7.474	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.857	0.932	35.414	-8.968	-8.968	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.058	-0.027	31.854	0.073	0.073	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.007	0.001	33.240	0.206	0.206	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.033	-0.010	30.768	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.032	-0.003	35.086	-0.168	-0.168	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.080	0.019	37.877	0.172	0.172	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.820	-0.901	38.243	8.341	8.341	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.807	0.891	33.135	-9.067	-9.067	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.024	0.002	34.821	0.310	0.310	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.016	0.007	34.384	-0.236	-0.236	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.035	-0.046	36.235	0.150	0.150	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.039	0.037	35.286	-0.231	-0.231	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.011	-0.023	37.416	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.009	-0.029	38.202	-0.145	-0.145	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.022	0.016	39.876	-0.170	-0.170	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.792	0.908	40.634	-7.655	-7.655	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.038	-0.048	44.000	-0.239	-0.239	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.828	-0.925	46.877	6.225	6.225	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.941	0.974	47.769	-6.567	-6.567	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.793	-0.855	41.915	7.637	7.637	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.038	0.021	44.630	0.094	0.094	0.000	0.000	0.000	0.000
116	A	117	THR	0	0.013	-0.004	46.638	-0.064	-0.064	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.866	-0.921	44.003	7.324	7.324	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.007	0.013	43.154	0.052	0.052	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.007	-0.008	44.540	0.048	0.048	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.881	-0.935	47.512	6.378	6.378	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.086	-0.074	43.543	0.020	0.020	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.891	-0.935	44.484	6.677	6.677	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.097	-0.035	40.534	0.133	0.133	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.040	-0.009	37.147	-0.140	-0.140	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.029	-0.009	37.932	-0.207	-0.207	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.033	0.008	39.916	0.207	0.207	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.016	-0.010	35.537	-0.312	-0.312	0.000	0.000	0.000	0.000
128	A	129	VAL	0	-0.026	-0.025	39.668	0.069	0.069	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.779	-0.888	38.057	8.297	8.297	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.060	-0.028	42.399	-0.126	-0.126	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.852	0.894	46.188	-5.997	-5.997	0.000	0.000	0.000	0.000
132	A	133	GLN	0	0.023	0.013	49.685	0.020	0.020	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.739	-0.863	43.909	7.293	7.293	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.018	0.014	47.301	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.800	-0.885	49.870	5.823	5.823	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.012	0.007	50.519	-0.071	-0.071	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.017	-0.002	45.755	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	139	ASN	0	0.023	0.010	50.314	-0.052	-0.052	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.947	-0.965	53.523	5.510	5.510	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.016	-0.012	50.223	-0.058	-0.058	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.010	-0.004	51.532	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.042	0.027	53.232	-0.054	-0.054	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.854	0.927	56.157	-5.513	-5.513	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.038	-0.028	51.373	-0.058	-0.058	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.045	0.000	55.543	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.760	0.875	50.193	-6.385	-6.385	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.846	0.902	50.788	-5.977	-5.977	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.026	0.025	48.010	0.133	0.133	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.830	0.902	44.461	-6.861	-6.861	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.019	-0.007	43.955	0.143	0.143	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.035	0.020	40.555	-0.052	-0.052	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.036	-0.010	42.235	0.030	0.030	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.845	0.920	34.138	-8.557	-8.557	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.042	-0.034	38.430	-0.187	-0.187	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.050	-0.037	37.095	0.409	0.409	0.000	0.000	0.000	0.000
156	A	157	PRO	0	-0.021	0.006	34.939	-0.153	-0.153	0.000	0.000	0.000	0.000
157	A	174	SER	0	0.013	-0.010	36.970	0.040	0.040	0.000	0.000	0.000	0.000
158	A	175	LYS	1	0.893	0.951	37.987	-8.349	-8.349	0.000	0.000	0.000	0.000
159	A	176	PHE	0	-0.004	-0.008	35.699	0.050	0.050	0.000	0.000	0.000	0.000
160	A	177	GLY	0	0.074	0.052	39.468	0.045	0.045	0.000	0.000	0.000	0.000
161	A	178	VAL	0	-0.039	-0.003	40.471	-0.144	-0.144	0.000	0.000	0.000	0.000
162	A	179	ASP	-1	-0.775	-0.860	41.627	7.246	7.246	0.000	0.000	0.000	0.000
163	A	180	ILE	0	0.040	0.007	38.981	-0.162	-0.162	0.000	0.000	0.000	0.000
164	A	181	ARG	1	0.814	0.874	42.310	-7.011	-7.011	0.000	0.000	0.000	0.000
165	A	182	GLU	-1	-0.877	-0.937	45.543	6.061	6.061	0.000	0.000	0.000	0.000
166	A	183	ALA	0	0.011	0.011	43.715	-0.111	-0.111	0.000	0.000	0.000	0.000
167	A	184	GLN	0	0.042	0.025	45.844	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	185	LYS	1	0.853	0.936	48.546	-6.142	-6.142	0.000	0.000	0.000	0.000
169	A	186	GLU	-1	-0.773	-0.862	47.332	6.115	6.115	0.000	0.000	0.000	0.000
170	A	187	TYR	0	0.020	-0.010	43.017	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	188	GLU	-1	-0.802	-0.894	49.180	5.620	5.620	0.000	0.000	0.000	0.000
172	A	189	TYR	0	-0.106	-0.065	52.165	-0.163	-0.163	0.000	0.000	0.000	0.000
173	A	190	ALA	0	0.071	0.023	49.769	-0.078	-0.078	0.000	0.000	0.000	0.000
174	A	191	SER	0	-0.070	-0.047	51.846	-0.081	-0.081	0.000	0.000	0.000	0.000
175	A	192	LYS	1	0.788	0.887	53.912	-5.673	-5.673	0.000	0.000	0.000	0.000
176	A	193	LEU	0	-0.054	-0.009	52.632	-0.086	-0.086	0.000	0.000	0.000	0.000
177	A	194	GLU	-1	-0.899	-0.946	54.610	5.382	5.382	0.000	0.000	0.000	0.000
178	A	195	ASN	0	-0.013	-0.002	54.740	0.013	0.013	0.000	0.000	0.000	0.000
179	A	196	LEU	0	-0.003	0.006	49.649	0.144	0.144	0.000	0.000	0.000	0.000
180	A	197	GLU	-1	-0.833	-0.895	48.451	6.384	6.384	0.000	0.000	0.000	0.000
181	A	198	ILE	0	-0.028	-0.013	46.700	0.157	0.157	0.000	0.000	0.000	0.000
182	A	199	VAL	0	0.001	0.006	42.950	-0.053	-0.053	0.000	0.000	0.000	0.000
183	A	200	GLY	0	0.051	0.011	40.978	0.125	0.125	0.000	0.000	0.000	0.000
184	A	201	ILE	0	-0.033	0.007	39.051	-0.189	-0.189	0.000	0.000	0.000	0.000
185	A	202	HIS	0	-0.011	-0.012	33.449	-0.078	-0.078	0.000	0.000	0.000	0.000
186	A	203	CYS	0	-0.035	-0.001	32.899	-0.186	-0.186	0.000	0.000	0.000	0.000
187	A	204	HIS	0	0.048	0.031	27.809	0.186	0.186	0.000	0.000	0.000	0.000
188	A	205	ILE	0	0.025	0.018	28.240	-0.201	-0.201	0.000	0.000	0.000	0.000
189	A	206	GLY	0	0.016	0.010	28.269	-0.057	-0.057	0.000	0.000	0.000	0.000
190	A	207	SER	0	-0.025	-0.025	25.106	0.325	0.325	0.000	0.000	0.000	0.000
191	A	208	GLN	0	-0.025	-0.014	17.424	-0.143	-0.143	0.000	0.000	0.000	0.000
192	A	209	ILE	0	0.026	0.024	21.430	0.131	0.131	0.000	0.000	0.000	0.000
193	A	210	LEU	0	-0.015	-0.004	15.979	0.285	0.285	0.000	0.000	0.000	0.000
194	A	211	ASP	-1	-0.814	-0.884	19.156	11.765	11.765	0.000	0.000	0.000	0.000
195	A	212	ILE	0	0.021	0.001	20.502	-0.416	-0.416	0.000	0.000	0.000	0.000
196	A	213	SER	0	-0.002	-0.025	23.048	-0.445	-0.445	0.000	0.000	0.000	0.000
197	A	214	PRO	0	-0.024	-0.020	25.540	-0.362	-0.362	0.000	0.000	0.000	0.000
198	A	215	TYR	0	-0.020	-0.041	24.207	-0.118	-0.118	0.000	0.000	0.000	0.000
199	A	216	ARG	1	0.814	0.892	28.507	-9.538	-9.538	0.000	0.000	0.000	0.000
200	A	217	GLU	-1	-0.803	-0.878	30.248	8.059	8.059	0.000	0.000	0.000	0.000
201	A	218	ALA	0	-0.048	-0.039	31.386	-0.273	-0.273	0.000	0.000	0.000	0.000
202	A	219	VAL	0	0.041	0.009	30.688	-0.260	-0.260	0.000	0.000	0.000	0.000
203	A	220	GLU	-1	-0.878	-0.942	33.583	8.221	8.221	0.000	0.000	0.000	0.000
204	A	221	LYS	1	0.796	0.881	36.007	-8.136	-8.136	0.000	0.000	0.000	0.000
205	A	222	VAL	0	0.007	0.001	35.796	-0.214	-0.214	0.000	0.000	0.000	0.000
206	A	223	VAL	0	0.015	0.012	36.012	-0.169	-0.169	0.000	0.000	0.000	0.000
207	A	224	SER	0	0.008	0.016	38.743	-0.223	-0.223	0.000	0.000	0.000	0.000
208	A	225	LEU	0	-0.015	-0.013	41.271	-0.205	-0.205	0.000	0.000	0.000	0.000
209	A	226	TYR	0	0.048	0.011	40.568	-0.127	-0.127	0.000	0.000	0.000	0.000
210	A	227	GLU	-1	-0.887	-0.928	42.482	6.882	6.882	0.000	0.000	0.000	0.000
211	A	228	SER	0	-0.075	-0.035	44.760	-0.232	-0.232	0.000	0.000	0.000	0.000
212	A	229	LEU	0	-0.028	-0.027	44.229	-0.170	-0.170	0.000	0.000	0.000	0.000
213	A	230	THR	0	0.007	-0.008	45.173	-0.114	-0.114	0.000	0.000	0.000	0.000
214	A	231	GLN	0	-0.088	-0.051	47.713	-0.232	-0.232	0.000	0.000	0.000	0.000
215	A	232	LYS	1	0.773	0.883	50.467	-5.821	-5.821	0.000	0.000	0.000	0.000
216	A	233	GLY	0	0.002	0.002	51.370	-0.088	-0.088	0.000	0.000	0.000	0.000
217	A	234	PHE	0	-0.052	-0.028	48.020	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	235	ASP	-1	-0.803	-0.885	47.277	6.615	6.615	0.000	0.000	0.000	0.000
219	A	236	ILE	0	-0.034	-0.013	41.677	0.094	0.094	0.000	0.000	0.000	0.000
220	A	237	LYS	1	0.848	0.909	42.658	-6.571	-6.571	0.000	0.000	0.000	0.000
221	A	238	TYR	0	-0.017	-0.014	38.093	0.107	0.107	0.000	0.000	0.000	0.000
222	A	239	LEU	0	-0.014	-0.016	36.112	-0.149	-0.149	0.000	0.000	0.000	0.000
223	A	240	ASP	-1	-0.807	-0.909	32.950	9.486	9.486	0.000	0.000	0.000	0.000
224	A	241	ILE	0	0.000	-0.017	28.663	-0.152	-0.152	0.000	0.000	0.000	0.000
225	A	242	GLY	0	0.037	0.035	30.252	0.197	0.197	0.000	0.000	0.000	0.000
226	A	243	GLY	0	0.039	0.018	26.418	0.289	0.289	0.000	0.000	0.000	0.000
227	A	244	GLY	0	-0.030	-0.011	24.891	-0.238	-0.238	0.000	0.000	0.000	0.000
228	A	245	LEU	0	0.030	0.031	19.860	0.204	0.204	0.000	0.000	0.000	0.000
229	A	246	GLY	0	-0.037	-0.011	19.167	0.145	0.145	0.000	0.000	0.000	0.000
230	A	247	ILE	0	-0.053	-0.019	15.148	0.214	0.214	0.000	0.000	0.000	0.000
231	A	248	LYS	1	0.757	0.873	7.807	-27.040	-27.040	0.000	0.000	0.000	0.000
232	A	249	TYR	0	0.021	0.010	13.171	0.169	0.169	0.000	0.000	0.000	0.000
233	A	250	LYS	1	0.860	0.927	13.355	-14.663	-14.663	0.000	0.000	0.000	0.000
234	A	251	PRO	0	0.019	-0.003	9.884	0.872	0.872	0.000	0.000	0.000	0.000
235	A	252	GLU	-1	-0.803	-0.896	9.401	18.830	18.830	0.000	0.000	0.000	0.000
236	A	253	ASP	-1	-0.823	-0.882	11.657	17.307	17.307	0.000	0.000	0.000	0.000
237	A	254	LYS	1	0.812	0.868	7.674	-21.432	-21.432	0.000	0.000	0.000	0.000
238	A	255	GLU	-1	-0.769	-0.857	11.747	20.157	20.157	0.000	0.000	0.000	0.000
239	A	256	PRO	0	0.002	0.023	13.622	0.534	0.534	0.000	0.000	0.000	0.000
240	A	257	ALA	0	0.005	-0.002	14.850	0.289	0.289	0.000	0.000	0.000	0.000
241	A	258	PRO	0	-0.030	-0.034	16.407	-0.701	-0.701	0.000	0.000	0.000	0.000
242	A	259	GLN	0	-0.021	-0.024	18.347	-0.458	-0.458	0.000	0.000	0.000	0.000
243	A	260	ASP	-1	-0.800	-0.899	16.856	14.822	14.822	0.000	0.000	0.000	0.000
244	A	261	LEU	0	-0.043	-0.022	20.212	-0.517	-0.517	0.000	0.000	0.000	0.000
245	A	262	ALA	0	0.030	0.014	22.963	-0.496	-0.496	0.000	0.000	0.000	0.000
246	A	263	ASP	-1	-0.856	-0.930	22.072	11.563	11.563	0.000	0.000	0.000	0.000
247	A	264	LEU	0	-0.092	-0.032	24.357	-0.451	-0.451	0.000	0.000	0.000	0.000
248	A	265	LEU	0	0.007	0.001	26.080	-0.426	-0.426	0.000	0.000	0.000	0.000
249	A	266	LYS	1	0.908	0.964	27.699	-9.453	-9.453	0.000	0.000	0.000	0.000
250	A	267	ASP	-1	-0.865	-0.918	29.687	8.906	8.906	0.000	0.000	0.000	0.000
251	A	268	LEU	0	-0.032	-0.012	31.542	-0.270	-0.270	0.000	0.000	0.000	0.000
252	A	269	LEU	0	0.011	-0.007	30.423	-0.203	-0.203	0.000	0.000	0.000	0.000
253	A	270	GLU	-1	-0.844	-0.896	33.967	8.312	8.312	0.000	0.000	0.000	0.000
254	A	271	ASN	0	-0.055	-0.038	35.375	-0.397	-0.397	0.000	0.000	0.000	0.000
255	A	272	VAL	0	0.014	0.037	36.469	-0.272	-0.272	0.000	0.000	0.000	0.000
256	A	273	LYS	1	0.812	0.883	38.225	-7.165	-7.165	0.000	0.000	0.000	0.000
257	A	274	ALA	0	-0.012	0.021	38.796	-0.031	-0.031	0.000	0.000	0.000	0.000
258	A	275	LYS	1	0.828	0.902	33.623	-8.826	-8.826	0.000	0.000	0.000	0.000
259	A	276	ILE	0	0.052	0.017	30.982	-0.018	-0.018	0.000	0.000	0.000	0.000
260	A	277	ILE	0	-0.035	-0.021	32.086	0.106	0.106	0.000	0.000	0.000	0.000
261	A	278	LEU	0	0.030	0.019	25.922	0.076	0.076	0.000	0.000	0.000	0.000
262	A	279	GLU	-1	-0.816	-0.902	28.704	9.556	9.556	0.000	0.000	0.000	0.000
263	A	280	PRO	0	-0.021	-0.003	23.109	0.243	0.243	0.000	0.000	0.000	0.000
264	A	281	GLY	0	0.077	0.018	23.665	-0.212	-0.212	0.000	0.000	0.000	0.000
265	A	282	ARG	1	0.853	0.933	19.770	-12.974	-12.974	0.000	0.000	0.000	0.000
266	A	283	SER	0	0.005	-0.012	18.026	0.599	0.599	0.000	0.000	0.000	0.000
267	A	284	ILE	0	-0.002	0.012	18.011	0.540	0.540	0.000	0.000	0.000	0.000
268	A	285	MET	0	0.034	0.008	18.273	0.841	0.841	0.000	0.000	0.000	0.000
269	A	286	GLY	0	-0.013	-0.012	18.004	0.434	0.434	0.000	0.000	0.000	0.000
270	A	287	ASN	0	-0.007	-0.011	12.449	0.460	0.460	0.000	0.000	0.000	0.000
271	A	288	ALA	0	0.005	0.035	13.269	1.835	1.835	0.000	0.000	0.000	0.000
272	A	289	GLY	0	-0.014	-0.011	15.452	0.077	0.077	0.000	0.000	0.000	0.000
273	A	290	ILE	0	-0.050	-0.013	11.709	0.390	0.390	0.000	0.000	0.000	0.000
274	A	291	LEU	0	-0.012	0.002	15.299	-0.995	-0.995	0.000	0.000	0.000	0.000
275	A	292	ILE	0	-0.008	-0.004	14.278	0.732	0.732	0.000	0.000	0.000	0.000
276	A	293	THR	0	-0.013	-0.056	17.343	-1.220	-1.220	0.000	0.000	0.000	0.000
277	A	294	GLN	0	-0.006	-0.002	18.971	0.247	0.247	0.000	0.000	0.000	0.000
278	A	295	VAL	0	0.029	0.006	19.624	-0.631	-0.631	0.000	0.000	0.000	0.000
279	A	296	GLN	0	-0.017	0.004	22.332	-0.798	-0.798	0.000	0.000	0.000	0.000
280	A	297	PHE	0	-0.013	-0.022	26.047	-0.471	-0.471	0.000	0.000	0.000	0.000
281	A	298	LEU	0	0.036	0.034	23.071	0.373	0.373	0.000	0.000	0.000	0.000
282	A	299	LYS	1	0.909	0.954	27.066	-10.003	-10.003	0.000	0.000	0.000	0.000
283	A	300	ASP	-1	-0.743	-0.853	28.852	11.235	11.235	0.000	0.000	0.000	0.000
284	A	301	LYS	1	0.868	0.928	31.028	-9.555	-9.555	0.000	0.000	0.000	0.000
285	A	302	GLY	0	0.008	0.011	32.925	0.045	0.045	0.000	0.000	0.000	0.000
286	A	303	SER	0	0.010	0.000	30.800	0.084	0.084	0.000	0.000	0.000	0.000
287	A	304	LYS	1	0.771	0.881	26.365	-11.068	-11.068	0.000	0.000	0.000	0.000
288	A	305	HIS	1	0.861	0.912	25.066	-11.706	-11.706	0.000	0.000	0.000	0.000
289	A	306	PHE	0	-0.026	-0.015	25.744	0.091	0.091	0.000	0.000	0.000	0.000
290	A	307	ILE	0	0.033	0.013	20.238	-0.191	-0.191	0.000	0.000	0.000	0.000
291	A	308	ILE	0	-0.009	0.004	23.794	0.109	0.109	0.000	0.000	0.000	0.000
292	A	309	VAL	0	0.003	0.007	20.731	0.139	0.139	0.000	0.000	0.000	0.000
293	A	310	ASP	-1	-0.744	-0.830	23.241	13.229	13.229	0.000	0.000	0.000	0.000
294	A	311	ALA	0	0.030	0.017	22.372	-0.460	-0.460	0.000	0.000	0.000	0.000
295	A	312	GLY	0	0.061	0.016	24.496	0.099	0.099	0.000	0.000	0.000	0.000
296	A	313	MET	0	-0.043	-0.015	25.602	0.207	0.207	0.000	0.000	0.000	0.000
297	A	314	ASN	0	-0.031	-0.016	27.498	-0.144	-0.144	0.000	0.000	0.000	0.000
298	A	315	ASP	-1	-0.790	-0.891	23.936	12.084	12.084	0.000	0.000	0.000	0.000
299	A	316	LEU	0	-0.013	0.000	19.382	0.339	0.339	0.000	0.000	0.000	0.000
300	A	317	ILE	0	0.040	0.027	23.876	0.116	0.116	0.000	0.000	0.000	0.000
301	A	318	ARG	1	0.890	0.941	19.782	-14.425	-14.425	0.000	0.000	0.000	0.000
302	A	319	PRO	0	-0.022	-0.003	20.835	-0.261	-0.261	0.000	0.000	0.000	0.000
303	A	320	SER	0	-0.022	-0.020	23.443	-0.432	-0.432	0.000	0.000	0.000	0.000
304	A	321	ILE	0	-0.003	-0.003	27.065	-0.342	-0.342	0.000	0.000	0.000	0.000
305	A	322	TYR	0	-0.051	-0.028	25.243	-0.187	-0.187	0.000	0.000	0.000	0.000
306	A	323	ASN	0	-0.015	-0.001	24.921	0.091	0.091	0.000	0.000	0.000	0.000
307	A	324	ALA	0	-0.042	-0.007	21.346	0.393	0.393	0.000	0.000	0.000	0.000
308	A	325	TYR	0	-0.017	-0.026	12.952	-0.370	-0.370	0.000	0.000	0.000	0.000
309	A	326	HIS	0	0.063	0.039	15.934	-0.729	-0.729	0.000	0.000	0.000	0.000
310	A	327	HIS	0	0.094	0.057	8.665	-2.659	-2.659	0.000	0.000	0.000	0.000
311	A	328	ILE	0	-0.038	-0.023	12.799	-0.266	-0.266	0.000	0.000	0.000	0.000
312	A	329	ILE	0	-0.003	0.015	7.551	0.221	0.221	0.000	0.000	0.000	0.000
313	A	330	PRO	0	0.037	0.026	10.672	-1.429	-1.429	0.000	0.000	0.000	0.000
314	A	331	VAL	0	0.008	-0.006	10.560	2.813	2.813	0.000	0.000	0.000	0.000
315	A	332	GLU	-1	-0.831	-0.903	11.538	19.014	19.014	0.000	0.000	0.000	0.000
316	A	333	THR	0	-0.072	-0.014	8.283	-0.197	-0.197	0.000	0.000	0.000	0.000
317	A	334	LYS	1	0.883	0.912	11.483	-18.886	-18.886	0.000	0.000	0.000	0.000
318	A	335	GLU	-1	-0.879	-0.937	14.260	16.099	16.099	0.000	0.000	0.000	0.000
319	A	336	ARG	1	0.785	0.862	11.177	-25.576	-25.576	0.000	0.000	0.000	0.000
320	A	337	LYS	1	0.810	0.901	15.266	-14.455	-14.455	0.000	0.000	0.000	0.000
321	A	338	LYS	1	0.770	0.874	14.261	-18.177	-18.177	0.000	0.000	0.000	0.000
322	A	339	VAL	0	0.025	0.021	18.621	-0.943	-0.943	0.000	0.000	0.000	0.000
323	A	340	VAL	0	0.015	0.009	19.369	0.727	0.727	0.000	0.000	0.000	0.000
324	A	341	ALA	0	-0.016	-0.020	21.239	-0.721	-0.721	0.000	0.000	0.000	0.000
325	A	342	ASP	-1	-0.796	-0.864	21.881	12.216	12.216	0.000	0.000	0.000	0.000
326	A	343	ILE	0	-0.039	-0.017	18.027	-0.030	-0.030	0.000	0.000	0.000	0.000
327	A	344	VAL	0	0.014	-0.011	22.192	-0.048	-0.048	0.000	0.000	0.000	0.000
328	A	345	GLY	0	0.076	0.041	25.045	0.326	0.326	0.000	0.000	0.000	0.000
329	A	346	PRO	0	-0.098	-0.042	26.651	-0.358	-0.358	0.000	0.000	0.000	0.000
330	A	347	ILE	0	-0.059	-0.027	29.724	-0.439	-0.439	0.000	0.000	0.000	0.000
331	A	348	CYS	0	-0.038	-0.021	32.082	-0.011	-0.011	0.000	0.000	0.000	0.000
332	A	349	GLU	-1	-0.848	-0.909	32.614	8.547	8.547	0.000	0.000	0.000	0.000
333	A	350	THR	0	-0.057	-0.039	32.285	0.256	0.256	0.000	0.000	0.000	0.000
334	A	351	GLY	0	0.042	0.026	30.365	0.176	0.176	0.000	0.000	0.000	0.000
335	A	352	ASP	-1	-0.759	-0.856	27.760	11.673	11.673	0.000	0.000	0.000	0.000
336	A	353	PHE	0	-0.016	-0.007	23.581	0.203	0.203	0.000	0.000	0.000	0.000
337	A	354	LEU	0	-0.004	-0.008	20.258	0.133	0.133	0.000	0.000	0.000	0.000
338	A	355	ALA	0	-0.041	-0.034	18.786	0.704	0.704	0.000	0.000	0.000	0.000
339	A	356	LEU	0	0.004	0.008	20.925	-0.430	-0.430	0.000	0.000	0.000	0.000
340	A	357	ASP	-1	-0.858	-0.926	21.739	12.195	12.195	0.000	0.000	0.000	0.000
341	A	358	ARG	1	0.862	0.942	14.944	-17.746	-17.746	0.000	0.000	0.000	0.000
342	A	359	GLU	-1	-0.848	-0.920	16.036	17.429	17.429	0.000	0.000	0.000	0.000
343	A	360	ILE	0	-0.022	-0.008	14.337	1.301	1.301	0.000	0.000	0.000	0.000
344	A	361	GLU	-1	-0.780	-0.867	11.895	24.664	24.664	0.000	0.000	0.000	0.000
345	A	362	GLU	-1	-0.872	-0.942	16.019	13.799	13.799	0.000	0.000	0.000	0.000
346	A	363	VAL	0	-0.002	0.007	16.503	0.628	0.628	0.000	0.000	0.000	0.000
347	A	364	GLN	0	-0.015	-0.023	19.319	-1.379	-1.379	0.000	0.000	0.000	0.000
348	A	365	ARG	1	0.834	0.902	21.978	-10.800	-10.800	0.000	0.000	0.000	0.000
349	A	366	GLY	0	-0.012	-0.001	23.488	-0.197	-0.197	0.000	0.000	0.000	0.000
350	A	367	GLU	-1	-0.804	-0.875	18.080	16.744	16.744	0.000	0.000	0.000	0.000
351	A	368	TYR	0	0.009	-0.006	16.369	-0.531	-0.531	0.000	0.000	0.000	0.000
352	A	369	LEU	0	-0.019	0.001	14.745	1.213	1.213	0.000	0.000	0.000	0.000
353	A	370	ALA	0	0.024	0.004	11.682	-0.874	-0.874	0.000	0.000	0.000	0.000
354	A	371	VAL	0	-0.029	-0.010	13.081	0.990	0.990	0.000	0.000	0.000	0.000
355	A	372	LEU	0	0.038	0.008	8.602	-0.245	-0.245	0.000	0.000	0.000	0.000
356	A	373	SER	0	0.021	-0.010	13.097	-1.507	-1.507	0.000	0.000	0.000	0.000
357	A	374	ALA	0	-0.021	-0.005	14.945	-1.312	-1.312	0.000	0.000	0.000	0.000
358	A	375	GLY	0	0.028	0.018	17.454	-0.969	-0.969	0.000	0.000	0.000	0.000
359	A	376	ALA	0	0.009	0.007	19.155	-0.730	-0.730	0.000	0.000	0.000	0.000
360	A	377	TYR	0	-0.055	-0.045	21.440	0.388	0.388	0.000	0.000	0.000	0.000
361	A	378	GLY	0	0.061	0.035	22.180	-0.103	-0.103	0.000	0.000	0.000	0.000
362	A	379	PHE	0	0.021	0.003	23.062	-0.640	-0.640	0.000	0.000	0.000	0.000
363	A	380	ALA	0	-0.032	-0.013	25.046	-0.490	-0.490	0.000	0.000	0.000	0.000
364	A	381	MET	0	-0.048	-0.023	27.006	-0.330	-0.330	0.000	0.000	0.000	0.000
365	A	382	SER	0	-0.042	-0.006	26.793	-0.213	-0.213	0.000	0.000	0.000	0.000
366	A	383	SER	0	-0.031	-0.030	28.709	-0.452	-0.452	0.000	0.000	0.000	0.000
367	A	384	HIS	0	0.010	-0.005	31.609	0.025	0.025	0.000	0.000	0.000	0.000
368	A	385	TYR	0	-0.038	-0.036	33.476	-0.323	-0.323	0.000	0.000	0.000	0.000
369	A	386	ASN	0	-0.017	-0.022	33.966	0.227	0.227	0.000	0.000	0.000	0.000
370	A	387	MET	0	0.016	0.016	35.888	0.028	0.028	0.000	0.000	0.000	0.000
371	A	388	ARG	1	0.918	0.972	28.351	-10.573	-10.573	0.000	0.000	0.000	0.000
372	A	389	PRO	0	0.003	0.004	31.824	0.033	0.033	0.000	0.000	0.000	0.000
373	A	390	ARG	1	0.826	0.910	28.122	-9.872	-9.872	0.000	0.000	0.000	0.000
374	A	391	ALA	0	0.002	0.003	23.654	-0.070	-0.070	0.000	0.000	0.000	0.000
375	A	392	ALA	0	-0.017	0.003	24.653	-0.355	-0.355	0.000	0.000	0.000	0.000
376	A	393	GLU	-1	-0.801	-0.877	22.623	13.230	13.230	0.000	0.000	0.000	0.000
377	A	394	VAL	0	-0.004	-0.011	19.922	-0.660	-0.660	0.000	0.000	0.000	0.000
378	A	395	LEU	0	-0.002	0.011	19.345	0.727	0.727	0.000	0.000	0.000	0.000
379	A	396	VAL	0	-0.008	-0.006	15.379	-0.568	-0.568	0.000	0.000	0.000	0.000
380	A	397	GLU	-1	-0.749	-0.830	17.561	16.225	16.225	0.000	0.000	0.000	0.000
381	A	398	ASN	0	-0.012	0.004	15.569	0.293	0.293	0.000	0.000	0.000	0.000
382	A	399	GLY	0	0.003	0.008	16.097	-0.836	-0.836	0.000	0.000	0.000	0.000
383	A	400	SER	0	-0.097	-0.048	17.573	-1.040	-1.040	0.000	0.000	0.000	0.000
384	A	401	VAL	0	0.049	0.002	19.013	0.758	0.758	0.000	0.000	0.000	0.000
385	A	402	LYS	1	0.844	0.923	21.321	-12.744	-12.744	0.000	0.000	0.000	0.000
386	A	403	LEU	0	0.012	0.018	23.347	0.281	0.281	0.000	0.000	0.000	0.000
387	A	404	ILE	0	-0.071	-0.038	22.763	-0.478	-0.478	0.000	0.000	0.000	0.000
388	A	405	ARG	1	0.844	0.929	26.176	-11.179	-11.179	0.000	0.000	0.000	0.000
389	A	406	LYS	1	0.969	0.982	27.011	-9.053	-9.053	0.000	0.000	0.000	0.000
390	A	407	ARG	1	0.845	0.916	24.303	-12.207	-12.207	0.000	0.000	0.000	0.000
391	A	408	GLU	-1	-0.757	-0.845	29.358	9.728	9.728	0.000	0.000	0.000	0.000
392	A	409	ASN	0	-0.044	-0.057	32.366	0.161	0.161	0.000	0.000	0.000	0.000
393	A	410	TYR	0	0.043	-0.001	35.048	0.040	0.040	0.000	0.000	0.000	0.000
394	A	411	ASP	-1	-0.813	-0.885	37.827	7.831	7.831	0.000	0.000	0.000	0.000
395	A	412	TYR	0	-0.055	-0.029	34.388	-0.006	-0.006	0.000	0.000	0.000	0.000
396	A	413	ILE	0	-0.052	-0.022	35.383	-0.009	-0.009	0.000	0.000	0.000	0.000
397	A	414	VAL	0	-0.014	-0.016	38.722	-0.108	-0.108	0.000	0.000	0.000	0.000
398	A	415	GLU	-1	-0.914	-0.944	41.644	7.309	7.309	0.000	0.000	0.000	0.000
399	A	416	PRO	0	0.021	0.006	41.882	-0.183	-0.183	0.000	0.000	0.000	0.000
400	A	417	SER	0	-0.101	-0.068	44.905	-0.124	-0.124	0.000	0.000	0.000	0.000
401	A	418	LEU	0	-0.040	0.000	45.776	-0.108	-0.108	0.000	0.000	0.000	0.000
402	A	419	ASP	-1	-0.948	-0.976	48.143	6.299	6.299	0.000	0.000	0.000	0.000
403	A	420	ILE	0	-0.085	-0.020	48.860	-0.164	-0.164	0.000	0.000	0.000	0.000

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