FMO DATABASE

FMODB ID: 5J9VZ

Calculation Name: 4DIM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DIM

Chain ID: A

ChEMBL ID:

UniProt ID: C7RDM8

Base Structure: X-ray

Registration Date: 2023-09-20

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	398
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6716586.026549
FMO2-HF: Nuclear repulsion	6557741.651069
FMO2-HF: Total energy	-158844.37548
FMO2-MP2: Total energy	-159299.216368

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:3:ASP)

Summations of interaction energy for fragment #1(A:3:ASP)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
164.948	175.687	2.377	-5.754	-7.363	-0.015

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.965 / q_NPA : -0.982

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	5	LYS	1	0.950	0.983	3.060	-59.552	-55.542	0.227	-1.968	-2.269	0.013
4	A	6	ARG	1	0.801	0.919	4.431	-24.346	-24.286	-0.001	-0.004	-0.055	0.000
5	A	7	LEU	0	-0.014	0.009	7.685	-0.564	-0.564	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.004	0.009	9.385	-1.136	-1.136	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.022	-0.019	11.501	0.133	0.133	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.018	-0.008	14.693	-1.049	-1.049	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.035	0.014	18.406	-0.320	-0.320	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.031	0.015	18.545	0.869	0.869	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.050	0.026	20.160	-0.475	-0.475	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.950	0.962	21.700	-10.157	-10.157	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.006	0.003	22.259	0.339	0.339	0.000	0.000	0.000	0.000
14	A	16	GLN	0	-0.001	-0.016	18.642	-0.363	-0.363	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.057	0.015	17.204	1.006	1.006	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.017	0.014	15.794	0.793	0.793	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.034	0.007	11.710	1.193	1.193	0.000	0.000	0.000	0.000
18	A	20	TYR	0	0.004	-0.019	11.592	2.095	2.095	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.930	0.975	11.234	-18.160	-18.160	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.011	0.013	10.063	1.293	1.293	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.044	0.014	7.253	3.470	3.470	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.994	1.007	6.111	-17.827	-17.827	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.994	-1.015	6.726	25.840	25.840	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.075	-0.038	3.618	-2.738	-1.902	0.010	-0.315	-0.532	0.002
25	A	27	GLY	0	0.000	0.016	2.537	9.275	11.679	1.462	-1.557	-2.309	-0.014
26	A	28	ILE	0	-0.052	-0.031	2.811	-1.509	1.230	0.671	-1.719	-1.691	-0.017
27	A	29	HIS	0	-0.004	0.002	4.280	-3.442	-3.340	0.000	-0.013	-0.089	0.000
28	A	30	THR	0	-0.012	-0.018	7.187	-1.373	-1.373	0.000	0.000	0.000	0.000
29	A	31	ILE	0	0.019	0.012	10.055	-1.468	-1.468	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.017	0.000	13.289	0.093	0.093	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.059	0.024	16.320	-0.720	-0.720	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.052	-0.030	18.642	-0.369	-0.369	0.000	0.000	0.000	0.000
33	A	35	MET	0	0.065	0.045	21.862	-0.186	-0.186	0.000	0.000	0.000	0.000
34	A	36	PRO	0	-0.033	-0.042	24.819	0.247	0.247	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.036	-0.009	25.956	0.273	0.273	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.026	0.024	22.777	-0.070	-0.070	0.000	0.000	0.000	0.000
37	A	39	HIS	0	0.015	0.007	21.526	-0.628	-0.628	0.000	0.000	0.000	0.000
38	A	40	LYS	1	1.026	1.006	21.603	-10.480	-10.480	0.000	0.000	0.000	0.000
39	A	41	PRO	0	0.015	-0.006	20.254	0.518	0.518	0.000	0.000	0.000	0.000
40	A	42	CYS	0	-0.037	0.013	17.361	0.725	0.725	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.027	0.015	16.496	0.893	0.893	0.000	0.000	0.000	0.000
42	A	44	ASN	0	-0.059	-0.025	17.518	0.066	0.066	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.110	-0.049	12.997	0.426	0.426	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.029	-0.012	12.556	1.336	1.336	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.896	-0.926	9.298	24.688	24.688	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.890	-0.948	12.743	18.369	18.369	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.030	-0.021	14.998	0.093	0.093	0.000	0.000	0.000	0.000
48	A	50	SER	0	0.002	0.009	17.774	-0.638	-0.638	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.034	-0.021	19.519	-0.084	-0.084	0.000	0.000	0.000	0.000
50	A	52	MET	0	-0.053	-0.034	19.115	0.021	0.021	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.843	-0.909	23.971	11.014	11.014	0.000	0.000	0.000	0.000
52	A	54	ILE	0	0.018	-0.009	21.272	0.031	0.031	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.044	0.027	24.071	0.122	0.122	0.000	0.000	0.000	0.000
54	A	56	ASN	0	-0.018	0.005	26.930	-0.395	-0.395	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.041	0.007	25.492	0.335	0.335	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.846	-0.925	25.749	10.721	10.721	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.901	-0.950	26.019	11.644	11.644	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.017	-0.004	21.021	0.328	0.328	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.914	-0.966	22.107	12.375	12.375	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.054	-0.025	22.941	0.310	0.310	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.867	0.940	21.768	-11.892	-11.892	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.006	-0.004	17.753	0.467	0.467	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.940	0.992	17.981	-13.772	-13.772	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.966	-0.972	19.179	13.965	13.965	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.032	-0.009	15.180	0.302	0.302	0.000	0.000	0.000	0.000
66	A	68	ASN	0	-0.042	-0.031	12.320	0.216	0.216	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.032	-0.014	11.275	1.740	1.740	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.821	-0.905	7.824	34.042	34.042	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.021	0.000	9.902	0.033	0.033	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.015	-0.014	11.318	-0.643	-0.643	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.014	0.008	12.781	0.243	0.243	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.017	0.009	14.728	-0.869	-0.869	0.000	0.000	0.000	0.000
73	A	75	CYS	0	-0.046	-0.078	16.859	0.624	0.624	0.000	0.000	0.000	0.000
74	A	76	CYS	0	-0.019	0.042	18.943	-0.249	-0.249	0.000	0.000	0.000	0.000
75	A	77	LEU	0	0.022	0.007	22.244	-0.727	-0.727	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.777	-0.866	23.463	12.281	12.281	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.046	-0.029	25.220	-0.071	-0.071	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.062	0.030	22.813	-0.283	-0.283	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.024	0.002	21.610	0.673	0.673	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.041	0.011	23.169	0.285	0.285	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.044	-0.094	22.803	0.041	0.041	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.007	0.012	16.625	0.274	0.274	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.047	0.035	19.960	0.579	0.579	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.775	0.894	22.131	-11.268	-11.268	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.002	-0.010	16.870	0.107	0.107	0.000	0.000	0.000	0.000
86	A	88	CYS	0	-0.060	-0.022	17.495	0.725	0.725	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.794	-0.905	18.954	13.789	13.789	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.804	0.912	21.801	-12.374	-12.374	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.901	-0.969	16.921	16.106	16.106	0.000	0.000	0.000	0.000
90	A	92	ASN	0	-0.109	-0.039	17.203	0.511	0.511	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.006	0.013	13.268	1.177	1.177	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.028	-0.019	12.774	-1.532	-1.532	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.031	0.004	14.762	0.601	0.601	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.088	-0.028	17.068	-0.606	-0.606	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.069	0.035	20.759	-0.101	-0.101	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.809	-0.920	23.501	11.346	11.346	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.989	-0.995	26.145	10.487	10.487	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.024	0.012	25.538	-0.375	-0.375	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.008	-0.001	24.944	-0.201	-0.201	0.000	0.000	0.000	0.000
100	A	102	ILE	0	-0.026	-0.015	26.882	-0.371	-0.371	0.000	0.000	0.000	0.000
101	A	103	MET	0	-0.064	-0.027	30.395	-0.323	-0.323	0.000	0.000	0.000	0.000
102	A	104	CYS	0	-0.070	-0.024	28.209	-0.153	-0.153	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.016	0.018	30.399	-0.185	-0.185	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.876	-0.934	31.670	8.272	8.272	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.921	0.952	35.181	-8.844	-8.844	0.000	0.000	0.000	0.000
106	A	108	TYR	0	0.011	0.001	37.234	-0.237	-0.237	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.965	0.988	34.848	-8.980	-8.980	0.000	0.000	0.000	0.000
108	A	110	MET	0	0.010	0.022	32.955	0.058	0.058	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.861	0.936	35.342	-8.307	-8.307	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.978	-0.977	38.712	7.853	7.853	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.010	0.002	34.785	-0.121	-0.121	0.000	0.000	0.000	0.000
112	A	114	PHE	0	0.030	-0.008	32.796	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	115	LYS	1	0.965	1.005	37.600	-7.326	-7.326	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.889	0.961	36.622	-8.788	-8.788	0.000	0.000	0.000	0.000
115	A	117	TYR	0	-0.031	-0.029	35.010	-0.049	-0.049	0.000	0.000	0.000	0.000
116	A	118	ASN	0	-0.052	-0.009	37.818	0.012	0.012	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.021	-0.013	34.557	0.077	0.077	0.000	0.000	0.000	0.000
118	A	120	ASN	0	-0.006	0.013	37.645	-0.253	-0.253	0.000	0.000	0.000	0.000
119	A	121	THR	0	-0.014	-0.037	37.626	0.208	0.208	0.000	0.000	0.000	0.000
120	A	122	ALA	0	-0.002	0.015	39.685	-0.173	-0.173	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.883	0.935	42.195	-6.772	-6.772	0.000	0.000	0.000	0.000
122	A	124	HIS	0	-0.003	-0.004	41.143	-0.155	-0.155	0.000	0.000	0.000	0.000
123	A	125	PHE	0	-0.011	-0.003	45.615	0.057	0.057	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.012	-0.008	45.758	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.007	0.026	48.597	-0.067	-0.067	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.984	0.973	49.777	-6.282	-6.282	0.000	0.000	0.000	0.000
127	A	129	ASN	0	-0.044	-0.029	54.790	-0.133	-0.133	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.830	-0.934	57.778	5.270	5.270	0.000	0.000	0.000	0.000
129	A	131	ASN	0	-0.095	-0.048	60.046	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.817	-0.917	54.101	5.974	5.974	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.010	0.013	54.376	0.109	0.109	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.989	0.984	55.605	-5.136	-5.136	0.000	0.000	0.000	0.000
133	A	135	ASN	0	-0.013	0.003	54.904	0.017	0.017	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.009	-0.011	51.785	0.072	0.072	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.040	-0.028	52.431	0.121	0.121	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.960	-0.955	54.656	5.695	5.695	0.000	0.000	0.000	0.000
137	A	139	ASN	0	-0.100	-0.042	50.314	0.059	0.059	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.064	-0.043	47.818	0.209	0.209	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.869	0.967	45.441	-7.092	-7.092	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.019	0.018	50.583	0.074	0.074	0.000	0.000	0.000	0.000
141	A	143	PRO	0	-0.003	-0.007	50.358	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	VAL	0	-0.002	0.002	49.844	0.131	0.131	0.000	0.000	0.000	0.000
143	A	145	ILE	0	-0.014	-0.002	46.879	-0.093	-0.093	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.007	0.002	49.642	0.039	0.039	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.963	0.978	42.523	-7.441	-7.441	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.056	0.027	48.472	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.021	-0.024	44.351	0.121	0.121	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.858	-0.900	43.963	6.741	6.741	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.000	0.029	45.032	0.122	0.122	0.000	0.000	0.000	0.000
150	A	152	GLN	0	0.042	-0.003	41.837	0.138	0.138	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.030	0.016	44.594	-0.081	-0.081	0.000	0.000	0.000	0.000
152	A	154	SER	0	0.019	-0.002	45.436	-0.140	-0.140	0.000	0.000	0.000	0.000
153	A	155	LYS	1	0.916	0.958	47.767	-6.647	-6.647	0.000	0.000	0.000	0.000
154	A	156	GLY	0	-0.021	-0.014	47.498	-0.063	-0.063	0.000	0.000	0.000	0.000
155	A	157	ILE	0	-0.055	-0.023	45.990	0.104	0.104	0.000	0.000	0.000	0.000
156	A	158	TYR	0	0.000	0.005	49.188	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	159	ILE	0	-0.039	-0.017	49.417	0.018	0.018	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.030	0.017	52.161	-0.124	-0.124	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.918	0.956	54.517	-5.661	-5.661	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.915	0.962	56.188	-5.222	-5.222	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.847	-0.936	58.990	5.530	5.530	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.921	-0.980	60.207	5.096	5.096	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.898	-0.961	57.767	5.515	5.515	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.005	0.018	56.337	0.085	0.085	0.000	0.000	0.000	0.000
165	A	167	ILE	0	-0.010	-0.006	57.144	0.063	0.063	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.971	-0.973	59.724	5.290	5.290	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.101	0.053	55.979	0.025	0.025	0.000	0.000	0.000	0.000
168	A	170	PHE	0	-0.013	-0.009	54.650	0.079	0.079	0.000	0.000	0.000	0.000
169	A	171	ASN	0	-0.011	-0.022	56.401	0.062	0.062	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.861	-0.927	57.349	5.513	5.513	0.000	0.000	0.000	0.000
171	A	173	THR	0	-0.077	-0.048	51.594	0.097	0.097	0.000	0.000	0.000	0.000
172	A	174	MET	0	-0.039	-0.035	54.220	0.121	0.121	0.000	0.000	0.000	0.000
173	A	175	ASN	0	-0.072	-0.022	55.963	-0.099	-0.099	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.026	0.005	52.943	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.072	-0.053	50.135	0.099	0.099	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.898	0.940	48.274	-6.657	-6.657	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.838	0.937	45.133	-6.933	-6.933	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.845	-0.925	51.636	6.048	6.048	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.070	-0.048	45.253	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	182	CYS	0	-0.006	0.001	50.530	0.048	0.048	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.055	-0.018	44.269	0.071	0.071	0.000	0.000	0.000	0.000
182	A	184	VAL	0	0.019	0.027	48.448	-0.060	-0.060	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.930	-0.994	42.567	7.685	7.685	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.772	-0.883	45.613	6.885	6.885	0.000	0.000	0.000	0.000
185	A	187	PHE	0	-0.002	-0.011	45.587	0.159	0.159	0.000	0.000	0.000	0.000
186	A	188	ILE	0	-0.060	-0.036	42.594	-0.114	-0.114	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.841	-0.919	44.123	6.732	6.732	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.008	-0.026	43.931	-0.100	-0.100	0.000	0.000	0.000	0.000
189	A	191	TYR	0	-0.034	-0.010	37.361	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.903	-0.945	37.555	8.146	8.146	0.000	0.000	0.000	0.000
191	A	193	PHE	0	-0.070	-0.039	33.301	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.142	0.077	30.849	-0.037	-0.037	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.057	-0.040	28.473	-0.077	-0.077	0.000	0.000	0.000	0.000
194	A	196	GLN	0	0.005	0.014	22.784	0.809	0.809	0.000	0.000	0.000	0.000
195	A	197	ALA	0	-0.016	-0.017	23.142	-0.337	-0.337	0.000	0.000	0.000	0.000
196	A	198	PHE	0	0.009	-0.002	13.867	0.401	0.401	0.000	0.000	0.000	0.000
197	A	199	VAL	0	-0.038	0.008	19.650	-0.443	-0.443	0.000	0.000	0.000	0.000
198	A	200	TYR	0	0.067	0.015	13.558	1.207	1.207	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.901	0.954	15.533	-20.078	-20.078	0.000	0.000	0.000	0.000
200	A	202	ASN	0	-0.037	-0.025	19.494	-0.648	-0.648	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.914	-0.931	21.091	13.269	13.269	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.049	-0.037	21.100	0.621	0.621	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.041	-0.011	16.846	-0.397	-0.397	0.000	0.000	0.000	0.000
204	A	206	PHE	0	-0.026	-0.025	19.000	-0.468	-0.468	0.000	0.000	0.000	0.000
205	A	207	VAL	0	0.007	-0.010	23.791	0.073	0.073	0.000	0.000	0.000	0.000
206	A	208	MET	0	-0.072	-0.016	24.495	-0.096	-0.096	0.000	0.000	0.000	0.000
207	A	209	PRO	0	-0.003	-0.005	26.820	0.087	0.087	0.000	0.000	0.000	0.000
208	A	210	HIS	0	0.019	0.019	27.159	0.530	0.530	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.013	0.005	30.600	-0.251	-0.251	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.836	-0.937	31.904	10.227	10.227	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.846	-0.902	34.045	8.585	8.585	0.000	0.000	0.000	0.000
212	A	214	THR	0	0.033	-0.005	35.273	0.208	0.208	0.000	0.000	0.000	0.000
213	A	215	TYR	0	0.010	0.000	37.742	-0.230	-0.230	0.000	0.000	0.000	0.000
214	A	216	MET	0	-0.022	0.001	40.095	0.093	0.093	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.024	-0.008	41.402	-0.083	-0.083	0.000	0.000	0.000	0.000
216	A	218	HIS	0	-0.021	-0.001	42.873	-0.131	-0.131	0.000	0.000	0.000	0.000
217	A	219	THR	0	0.004	-0.008	38.982	-0.145	-0.145	0.000	0.000	0.000	0.000
218	A	220	ALA	0	0.013	-0.002	39.501	-0.072	-0.072	0.000	0.000	0.000	0.000
219	A	221	VAL	0	-0.040	-0.019	35.254	0.221	0.221	0.000	0.000	0.000	0.000
220	A	222	PRO	0	0.045	0.020	32.000	-0.085	-0.085	0.000	0.000	0.000	0.000
221	A	223	VAL	0	-0.037	-0.026	33.372	0.120	0.120	0.000	0.000	0.000	0.000
222	A	224	GLY	0	0.024	0.007	31.860	0.047	0.047	0.000	0.000	0.000	0.000
223	A	225	HIS	0	-0.028	0.015	28.657	0.055	0.055	0.000	0.000	0.000	0.000
224	A	226	TYR	0	-0.010	-0.007	30.161	-0.032	-0.032	0.000	0.000	0.000	0.000
225	A	227	VAL	0	-0.003	0.024	26.862	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	228	PRO	0	0.038	0.003	30.208	0.020	0.020	0.000	0.000	0.000	0.000
227	A	229	LEU	0	0.000	-0.008	32.002	-0.201	-0.201	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.929	-0.960	34.334	7.915	7.915	0.000	0.000	0.000	0.000
229	A	231	VAL	0	-0.009	-0.008	36.415	-0.222	-0.222	0.000	0.000	0.000	0.000
230	A	232	LYS	1	0.955	0.971	38.489	-7.144	-7.144	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.826	-0.928	36.832	8.722	8.722	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.893	-0.951	36.900	7.949	7.949	0.000	0.000	0.000	0.000
233	A	235	ILE	0	-0.007	0.003	37.093	0.054	0.054	0.000	0.000	0.000	0.000
234	A	236	ILE	0	0.019	0.014	32.087	0.253	0.253	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.888	-0.967	33.183	10.060	10.060	0.000	0.000	0.000	0.000
236	A	238	LYS	1	0.832	0.908	34.621	-7.498	-7.498	0.000	0.000	0.000	0.000
237	A	239	THR	0	0.019	0.017	31.152	0.059	0.059	0.000	0.000	0.000	0.000
238	A	240	LYS	1	0.859	0.931	28.824	-10.278	-10.278	0.000	0.000	0.000	0.000
239	A	241	THR	0	-0.049	-0.014	30.812	0.281	0.281	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.803	-0.910	33.104	8.788	8.788	0.000	0.000	0.000	0.000
241	A	243	VAL	0	0.033	0.019	27.388	0.145	0.145	0.000	0.000	0.000	0.000
242	A	244	LYS	1	0.937	0.966	27.072	-11.023	-11.023	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.829	0.926	29.316	-8.489	-8.489	0.000	0.000	0.000	0.000
244	A	246	ALA	0	0.013	0.015	30.506	-0.037	-0.037	0.000	0.000	0.000	0.000
245	A	247	ILE	0	0.012	0.006	24.843	0.085	0.085	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.948	0.975	27.683	-10.825	-10.825	0.000	0.000	0.000	0.000
247	A	249	ALA	0	-0.076	-0.047	29.330	-0.037	-0.037	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.006	-0.015	29.157	-0.237	-0.237	0.000	0.000	0.000	0.000
249	A	251	GLY	0	-0.017	0.009	27.605	0.131	0.131	0.000	0.000	0.000	0.000
250	A	252	LEU	0	-0.011	-0.001	23.550	0.473	0.473	0.000	0.000	0.000	0.000
251	A	253	ASN	0	0.048	-0.010	20.378	0.191	0.191	0.000	0.000	0.000	0.000
252	A	254	ASN	0	-0.002	-0.008	15.933	0.278	0.278	0.000	0.000	0.000	0.000
253	A	255	CYS	0	-0.005	0.009	16.611	0.427	0.427	0.000	0.000	0.000	0.000
254	A	256	ALA	0	0.021	0.018	17.316	-0.244	-0.244	0.000	0.000	0.000	0.000
255	A	257	VAL	0	-0.041	-0.031	18.967	-0.330	-0.330	0.000	0.000	0.000	0.000
256	A	258	ASN	0	0.044	0.031	22.767	0.111	0.111	0.000	0.000	0.000	0.000
257	A	259	VAL	0	-0.042	-0.035	25.360	-0.166	-0.166	0.000	0.000	0.000	0.000
258	A	260	ASP	-1	-0.834	-0.894	28.992	10.084	10.084	0.000	0.000	0.000	0.000
259	A	261	MET	0	-0.071	-0.042	32.266	-0.043	-0.043	0.000	0.000	0.000	0.000
260	A	262	ILE	0	0.035	0.021	34.880	-0.130	-0.130	0.000	0.000	0.000	0.000
261	A	263	LEU	0	-0.053	-0.025	38.584	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	264	LYS	1	0.908	0.951	40.629	-6.889	-6.889	0.000	0.000	0.000	0.000
263	A	265	ASP	-1	-0.917	-0.963	44.272	6.634	6.634	0.000	0.000	0.000	0.000
264	A	266	ASN	0	-0.073	-0.040	43.318	0.103	0.103	0.000	0.000	0.000	0.000
265	A	267	GLU	-1	-0.834	-0.905	41.654	7.715	7.715	0.000	0.000	0.000	0.000
266	A	268	VAL	0	-0.015	0.004	36.231	-0.025	-0.025	0.000	0.000	0.000	0.000
267	A	269	TYR	0	-0.017	-0.020	38.255	-0.089	-0.089	0.000	0.000	0.000	0.000
268	A	270	ILE	0	0.015	0.007	32.100	0.100	0.100	0.000	0.000	0.000	0.000
269	A	271	ILE	0	-0.050	-0.017	35.033	-0.226	-0.226	0.000	0.000	0.000	0.000
270	A	272	GLU	-1	-0.854	-0.943	31.900	9.037	9.037	0.000	0.000	0.000	0.000
271	A	273	LEU	0	-0.012	-0.015	27.003	0.147	0.147	0.000	0.000	0.000	0.000
272	A	274	THR	0	-0.013	-0.025	25.420	0.143	0.143	0.000	0.000	0.000	0.000
273	A	275	GLY	0	0.068	0.016	22.793	0.198	0.198	0.000	0.000	0.000	0.000
274	A	276	ARG	1	0.830	0.911	19.961	-11.959	-11.959	0.000	0.000	0.000	0.000
275	A	277	VAL	0	0.013	0.013	18.152	-0.494	-0.494	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.053	0.024	20.685	-0.240	-0.240	0.000	0.000	0.000	0.000
277	A	279	ALA	0	0.003	-0.015	22.601	0.516	0.516	0.000	0.000	0.000	0.000
278	A	280	ASN	0	-0.014	-0.019	24.694	-0.025	-0.025	0.000	0.000	0.000	0.000
279	A	281	CYS	0	0.031	0.023	23.348	-0.488	-0.488	0.000	0.000	0.000	0.000
280	A	282	LEU	0	0.015	0.026	23.812	0.213	0.213	0.000	0.000	0.000	0.000
281	A	283	PRO	0	-0.023	-0.021	18.264	0.200	0.200	0.000	0.000	0.000	0.000
282	A	284	GLU	-1	-0.737	-0.862	19.676	15.648	15.648	0.000	0.000	0.000	0.000
283	A	285	LEU	0	-0.022	-0.005	21.199	-0.144	-0.144	0.000	0.000	0.000	0.000
284	A	286	VAL	0	-0.046	-0.027	19.653	-0.235	-0.235	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.901	-0.956	15.722	18.843	18.843	0.000	0.000	0.000	0.000
286	A	288	ILE	0	-0.034	-0.019	19.715	-0.099	-0.099	0.000	0.000	0.000	0.000
287	A	289	ASN	0	-0.015	-0.002	23.188	-0.701	-0.701	0.000	0.000	0.000	0.000
288	A	290	TYR	0	-0.030	-0.033	20.562	-0.483	-0.483	0.000	0.000	0.000	0.000
289	A	291	GLY	0	0.031	0.022	20.651	0.153	0.153	0.000	0.000	0.000	0.000
290	A	292	ILE	0	-0.061	-0.027	15.995	0.517	0.517	0.000	0.000	0.000	0.000
291	A	293	GLU	-1	-0.817	-0.905	12.246	24.608	24.608	0.000	0.000	0.000	0.000
292	A	294	TYR	0	0.002	-0.016	12.774	1.472	1.472	0.000	0.000	0.000	0.000
293	A	295	TYR	0	-0.007	-0.034	12.676	0.924	0.924	0.000	0.000	0.000	0.000
294	A	296	LYS	1	0.895	0.957	8.433	-28.422	-28.422	0.000	0.000	0.000	0.000
295	A	297	MET	0	-0.065	-0.002	8.708	2.518	2.518	0.000	0.000	0.000	0.000
296	A	298	ILE	0	-0.015	-0.012	10.906	0.893	0.893	0.000	0.000	0.000	0.000
297	A	299	ALA	0	0.015	0.010	7.885	-0.064	-0.064	0.000	0.000	0.000	0.000
298	A	300	SER	0	-0.003	-0.013	6.111	1.339	1.339	0.000	0.000	0.000	0.000
299	A	301	MET	0	-0.034	0.013	7.046	-0.127	-0.127	0.000	0.000	0.000	0.000
300	A	302	ALA	0	-0.002	0.004	9.961	-0.807	-0.807	0.000	0.000	0.000	0.000
301	A	303	ILE	0	-0.009	0.000	3.793	-2.302	-1.894	0.009	-0.163	-0.254	0.001
302	A	304	SER	0	-0.034	-0.025	7.741	1.759	1.759	0.000	0.000	0.000	0.000
303	A	305	GLU	-1	-0.885	-0.929	4.598	51.351	51.531	-0.001	-0.015	-0.164	0.000
304	A	306	ASN	0	-0.014	-0.028	7.993	-5.880	-5.880	0.000	0.000	0.000	0.000
305	A	307	PRO	0	0.037	0.030	9.574	1.286	1.286	0.000	0.000	0.000	0.000
306	A	308	LEU	0	-0.012	-0.033	11.218	-1.081	-1.081	0.000	0.000	0.000	0.000
307	A	309	VAL	0	-0.015	0.001	8.842	-1.971	-1.971	0.000	0.000	0.000	0.000
308	A	310	PHE	0	0.041	0.012	6.571	-1.179	-1.179	0.000	0.000	0.000	0.000
309	A	311	TRP	0	0.014	0.003	12.521	-1.650	-1.650	0.000	0.000	0.000	0.000
310	A	312	SER	0	-0.082	-0.046	14.744	-1.361	-1.361	0.000	0.000	0.000	0.000
311	A	313	GLN	0	-0.046	-0.013	14.453	-1.490	-1.490	0.000	0.000	0.000	0.000
312	A	314	LYS	1	0.909	0.987	17.177	-14.202	-14.202	0.000	0.000	0.000	0.000
313	A	315	SER	0	-0.001	0.006	19.639	-0.503	-0.503	0.000	0.000	0.000	0.000
314	A	316	LYS	1	0.901	0.923	23.021	-12.081	-12.081	0.000	0.000	0.000	0.000
315	A	317	GLU	-1	-0.968	-0.970	26.163	10.526	10.526	0.000	0.000	0.000	0.000
316	A	318	ASN	0	-0.030	-0.015	26.193	0.891	0.891	0.000	0.000	0.000	0.000
317	A	319	LYS	1	0.928	0.985	26.775	-11.278	-11.278	0.000	0.000	0.000	0.000
318	A	320	ALA	0	0.022	0.022	28.093	0.154	0.154	0.000	0.000	0.000	0.000
319	A	321	GLY	0	0.044	0.001	27.741	0.286	0.286	0.000	0.000	0.000	0.000
320	A	322	LEU	0	-0.058	-0.019	28.772	-0.271	-0.271	0.000	0.000	0.000	0.000
321	A	323	ALA	0	0.009	0.006	27.349	0.191	0.191	0.000	0.000	0.000	0.000
322	A	324	ARG	1	0.853	0.902	29.426	-8.940	-8.940	0.000	0.000	0.000	0.000
323	A	325	MET	0	-0.007	-0.005	28.113	0.174	0.174	0.000	0.000	0.000	0.000
324	A	326	ILE	0	-0.015	0.000	32.541	-0.307	-0.307	0.000	0.000	0.000	0.000
325	A	327	ILE	0	-0.011	-0.015	34.962	0.103	0.103	0.000	0.000	0.000	0.000
326	A	328	GLU	-1	-0.862	-0.938	37.750	7.225	7.225	0.000	0.000	0.000	0.000
327	A	329	THR	0	0.021	0.005	41.135	0.021	0.021	0.000	0.000	0.000	0.000
328	A	330	GLU	-1	-0.970	-0.985	44.096	6.273	6.273	0.000	0.000	0.000	0.000
329	A	331	LYS	1	0.940	0.973	44.994	-6.846	-6.846	0.000	0.000	0.000	0.000
330	A	332	SER	0	0.003	-0.005	44.143	0.162	0.162	0.000	0.000	0.000	0.000
331	A	333	GLY	0	-0.014	-0.017	43.656	-0.193	-0.193	0.000	0.000	0.000	0.000
332	A	334	ILE	0	0.008	0.027	41.445	0.142	0.142	0.000	0.000	0.000	0.000
333	A	335	LEU	0	-0.024	-0.013	36.239	-0.180	-0.180	0.000	0.000	0.000	0.000
334	A	336	LYS	1	0.905	0.968	40.329	-7.108	-7.108	0.000	0.000	0.000	0.000
335	A	337	GLU	-1	-0.872	-0.961	37.671	7.847	7.847	0.000	0.000	0.000	0.000
336	A	338	ILE	0	-0.009	-0.006	34.131	-0.197	-0.197	0.000	0.000	0.000	0.000
337	A	339	LEU	0	-0.052	-0.021	36.211	0.129	0.129	0.000	0.000	0.000	0.000
338	A	340	ASN	0	0.084	0.047	32.120	-0.248	-0.248	0.000	0.000	0.000	0.000
339	A	341	SER	0	-0.047	-0.019	35.961	0.088	0.088	0.000	0.000	0.000	0.000
340	A	342	ASN	0	-0.031	-0.016	34.310	-0.239	-0.239	0.000	0.000	0.000	0.000
341	A	343	ALA	0	-0.034	-0.020	34.507	0.153	0.153	0.000	0.000	0.000	0.000
342	A	344	LYS	1	0.921	0.946	29.739	-9.571	-9.571	0.000	0.000	0.000	0.000
343	A	345	ASP	-1	-0.823	-0.926	30.027	9.595	9.595	0.000	0.000	0.000	0.000
344	A	346	ASP	-1	-0.871	-0.924	26.957	11.787	11.787	0.000	0.000	0.000	0.000
345	A	347	ASP	-1	-0.981	-0.995	26.893	10.781	10.781	0.000	0.000	0.000	0.000
346	A	348	ILE	0	-0.065	-0.029	28.576	-0.058	-0.058	0.000	0.000	0.000	0.000
347	A	349	VAL	0	-0.046	-0.017	22.752	0.279	0.279	0.000	0.000	0.000	0.000
348	A	350	GLU	-1	-0.832	-0.901	23.024	13.579	13.579	0.000	0.000	0.000	0.000
349	A	351	ILE	0	0.014	0.006	25.819	-0.475	-0.475	0.000	0.000	0.000	0.000
350	A	352	THR	0	-0.087	-0.040	24.217	-0.034	-0.034	0.000	0.000	0.000	0.000
351	A	353	PHE	0	0.011	-0.005	27.659	-0.269	-0.269	0.000	0.000	0.000	0.000
352	A	354	PHE	0	-0.087	-0.051	26.381	0.292	0.292	0.000	0.000	0.000	0.000
353	A	355	LYS	1	0.882	0.965	29.819	-8.980	-8.980	0.000	0.000	0.000	0.000
354	A	356	GLU	-1	-0.932	-0.962	30.595	10.024	10.024	0.000	0.000	0.000	0.000
355	A	357	GLU	-1	-0.951	-0.979	34.044	7.584	7.584	0.000	0.000	0.000	0.000
356	A	358	ASN	0	-0.065	-0.049	36.766	-0.075	-0.075	0.000	0.000	0.000	0.000
357	A	359	ASP	-1	-0.869	-0.924	33.819	9.063	9.063	0.000	0.000	0.000	0.000
358	A	360	GLU	-1	-0.981	-0.995	37.456	7.312	7.312	0.000	0.000	0.000	0.000
359	A	361	ILE	0	-0.059	-0.038	37.847	0.256	0.256	0.000	0.000	0.000	0.000
360	A	362	LYS	1	0.895	0.939	39.502	-8.177	-8.177	0.000	0.000	0.000	0.000
361	A	363	LYS	1	0.892	0.957	40.696	-6.626	-6.626	0.000	0.000	0.000	0.000
362	A	364	PHE	0	-0.024	-0.018	35.711	0.012	0.012	0.000	0.000	0.000	0.000
363	A	365	GLU	-1	-0.948	-0.960	40.065	7.234	7.234	0.000	0.000	0.000	0.000
364	A	366	ASN	0	-0.009	-0.013	36.123	0.311	0.311	0.000	0.000	0.000	0.000
365	A	367	SER	0	0.121	0.049	31.778	-0.080	-0.080	0.000	0.000	0.000	0.000
366	A	368	ASN	0	-0.068	-0.041	31.621	0.553	0.553	0.000	0.000	0.000	0.000
367	A	369	ASP	-1	-0.795	-0.892	33.484	8.329	8.329	0.000	0.000	0.000	0.000
368	A	370	CYS	0	-0.077	-0.031	31.965	-0.132	-0.132	0.000	0.000	0.000	0.000
369	A	371	ILE	0	-0.001	-0.004	33.180	0.132	0.132	0.000	0.000	0.000	0.000
370	A	372	GLY	0	0.034	-0.002	30.262	0.151	0.151	0.000	0.000	0.000	0.000
371	A	373	GLN	0	-0.048	-0.031	24.335	-0.451	-0.451	0.000	0.000	0.000	0.000
372	A	374	ILE	0	0.014	0.009	29.074	0.138	0.138	0.000	0.000	0.000	0.000
373	A	375	ILE	0	-0.007	-0.007	24.089	-0.044	-0.044	0.000	0.000	0.000	0.000
374	A	376	VAL	0	0.000	0.006	27.856	0.060	0.060	0.000	0.000	0.000	0.000
375	A	377	LYS	1	0.919	0.964	24.419	-11.813	-11.813	0.000	0.000	0.000	0.000
376	A	378	GLU	-1	-0.857	-0.936	28.758	9.126	9.126	0.000	0.000	0.000	0.000
377	A	379	GLU	-1	-0.964	-1.009	31.306	9.091	9.091	0.000	0.000	0.000	0.000
378	A	380	THR	0	-0.027	-0.015	33.319	-0.125	-0.125	0.000	0.000	0.000	0.000
379	A	381	LEU	0	0.099	0.032	33.426	0.069	0.069	0.000	0.000	0.000	0.000
380	A	382	ASP	-1	-0.923	-0.963	35.308	7.943	7.943	0.000	0.000	0.000	0.000
381	A	383	LYS	1	0.932	0.979	36.077	-8.515	-8.515	0.000	0.000	0.000	0.000
382	A	384	CYS	0	-0.055	-0.010	32.303	0.137	0.137	0.000	0.000	0.000	0.000
383	A	385	LYS	1	0.980	0.977	34.580	-8.169	-8.169	0.000	0.000	0.000	0.000
384	A	386	ASP	-1	-0.885	-0.921	37.270	7.663	7.663	0.000	0.000	0.000	0.000
385	A	387	LYS	1	0.861	0.936	33.042	-9.349	-9.349	0.000	0.000	0.000	0.000
386	A	388	LEU	0	-0.026	-0.034	32.513	0.030	0.030	0.000	0.000	0.000	0.000
387	A	389	ASP	-1	-0.890	-0.949	35.905	7.839	7.839	0.000	0.000	0.000	0.000
388	A	390	VAL	0	-0.056	-0.022	38.585	-0.167	-0.167	0.000	0.000	0.000	0.000
389	A	391	ILE	0	0.002	0.017	32.528	-0.045	-0.045	0.000	0.000	0.000	0.000
390	A	392	ILE	0	0.039	0.015	36.019	-0.041	-0.041	0.000	0.000	0.000	0.000
391	A	393	ASN	0	-0.019	-0.006	38.225	-0.088	-0.088	0.000	0.000	0.000	0.000
392	A	394	ASN	0	-0.104	-0.053	38.687	-0.321	-0.321	0.000	0.000	0.000	0.000
393	A	395	ILE	0	-0.024	-0.005	34.612	0.216	0.216	0.000	0.000	0.000	0.000
394	A	396	ASN	0	-0.018	-0.015	38.381	-0.202	-0.202	0.000	0.000	0.000	0.000
395	A	397	ILE	0	0.054	0.037	38.012	0.150	0.150	0.000	0.000	0.000	0.000
396	A	398	ILE	0	-0.058	-0.016	40.530	-0.282	-0.282	0.000	0.000	0.000	0.000
397	A	399	LEU	0	0.028	0.013	42.043	0.097	0.097	0.000	0.000	0.000	0.000
398	A	400	LYS	1	0.934	0.976	44.028	-6.552	-6.552	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)