FMO DATABASE

FMODB ID: N211Q

Calculation Name: 2PPG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PPG

Chain ID: A

ChEMBL ID:

UniProt ID: Q92ZS5

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	387
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6554783.382829
FMO2-HF: Nuclear repulsion	6406821.373809
FMO2-HF: Total energy	-147962.00902
FMO2-MP2: Total energy	-148394.832529

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.
-23.422	-11.239	15.307	-13.252	-14.237	0.142

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 : -0.852 / q_NPA : -0.941

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	VAL	0	0.010	0.004	3.765	6.640	9.190	-0.032	-1.103	-1.414	0.004
4	A	6	LYS	1	0.848	0.925	6.088	-42.087	-42.087	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.822	0.894	7.703	-30.716	-30.716	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.039	0.017	10.615	1.212	1.212	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.859	-0.898	13.275	18.867	18.867	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.038	-0.003	16.439	0.395	0.395	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.014	-0.022	17.340	-0.703	-0.703	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.035	-0.020	22.405	-0.372	-0.372	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.022	0.025	25.262	0.025	0.025	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.022	-0.034	27.156	-0.239	-0.239	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.021	0.018	29.363	-0.080	-0.080	0.000	0.000	0.000	0.000
14	A	16	PRO	0	-0.014	-0.004	33.155	-0.122	-0.122	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.830	0.894	35.782	-8.732	-8.732	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.888	-0.939	39.112	7.897	7.897	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.022	-0.015	42.136	-0.303	-0.303	0.000	0.000	0.000	0.000
18	A	20	PRO	0	-0.035	-0.021	41.101	0.212	0.212	0.000	0.000	0.000	0.000
19	A	21	TYR	0	0.037	0.004	37.451	-0.178	-0.178	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.065	-0.033	40.400	-0.148	-0.148	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.032	0.030	42.782	-0.184	-0.184	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.861	0.899	45.489	-6.403	-6.403	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.025	-0.002	46.982	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.837	0.909	48.998	-6.539	-6.539	0.000	0.000	0.000	0.000
25	A	27	PRO	0	0.004	-0.022	52.110	0.057	0.057	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.005	0.018	53.406	0.008	0.008	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.818	-0.902	48.181	6.878	6.878	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.865	-0.937	48.078	6.427	6.427	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.047	-0.026	44.213	0.086	0.086	0.000	0.000	0.000	0.000
30	A	32	ASN	0	0.033	0.003	42.925	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.019	0.008	44.910	0.021	0.021	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.907	0.946	38.643	-8.050	-8.050	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.051	0.041	39.655	0.220	0.220	0.000	0.000	0.000	0.000
34	A	36	TYR	0	-0.037	-0.030	35.850	0.280	0.280	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.054	0.052	41.722	-0.177	-0.177	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.022	-0.025	43.134	0.188	0.188	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.883	0.960	43.874	-7.414	-7.414	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.964	0.965	46.457	-6.085	-6.085	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.031	-0.022	47.945	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	42	ASN	0	0.076	0.020	42.774	-0.114	-0.114	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.871	0.948	44.932	-6.576	-6.576	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.002	0.016	40.015	0.128	0.128	0.000	0.000	0.000	0.000
43	A	45	VAL	0	-0.040	-0.016	38.784	-0.107	-0.107	0.000	0.000	0.000	0.000
44	A	46	TYR	0	0.041	0.013	38.784	0.171	0.171	0.000	0.000	0.000	0.000
45	A	47	PRO	0	-0.027	0.004	35.332	-0.189	-0.189	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.017	-0.018	38.512	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	49	PHE	0	-0.060	-0.018	34.393	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.743	-0.860	32.530	9.442	9.442	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.801	0.867	29.657	-9.920	-9.920	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.075	-0.041	25.922	-0.223	-0.223	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.016	-0.003	22.076	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.008	0.015	20.004	0.184	0.184	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.000	-0.006	15.143	-0.221	-0.221	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.807	0.907	11.973	-24.525	-24.525	0.000	0.000	0.000	0.000
55	A	57	ILE	0	0.010	-0.002	8.874	-0.369	-0.369	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.776	-0.858	7.682	29.505	29.505	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.027	0.013	2.546	-23.234	-18.016	1.746	-3.519	-3.446	0.047
58	A	60	GLU	-1	-0.838	-0.909	2.939	33.449	35.380	0.567	-1.079	-1.419	0.009
59	A	61	ASN	0	-0.091	-0.047	1.926	-40.996	-39.944	12.960	-6.955	-7.057	0.078
60	A	62	GLY	0	-0.022	-0.005	4.360	-8.372	-8.243	0.001	-0.044	-0.086	0.000
61	A	63	ALA	0	0.002	0.024	4.967	-7.871	-7.787	-0.001	-0.003	-0.080	0.000
62	A	64	VAL	0	0.007	-0.015	6.526	0.125	0.125	0.000	0.000	0.000	0.000
63	A	65	GLY	0	-0.009	0.016	9.659	-1.078	-1.078	0.000	0.000	0.000	0.000
64	A	66	TRP	0	-0.034	-0.042	11.456	-1.206	-1.206	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.042	0.011	15.187	-0.082	-0.082	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.790	-0.890	17.670	12.976	12.976	0.000	0.000	0.000	0.000
67	A	69	THR	0	0.016	0.014	21.276	-0.287	-0.287	0.000	0.000	0.000	0.000
68	A	70	TYR	0	0.062	0.014	24.113	-0.317	-0.317	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.019	-0.001	26.975	0.288	0.288	0.000	0.000	0.000	0.000
70	A	72	LEU	0	0.026	0.015	28.863	-0.228	-0.228	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.011	0.010	32.336	-0.280	-0.280	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.025	-0.006	32.131	0.194	0.194	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.065	0.035	27.736	0.177	0.177	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.968	0.962	27.035	-9.930	-9.930	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.015	0.030	27.568	0.161	0.161	0.000	0.000	0.000	0.000
76	A	78	THR	0	0.031	0.007	23.926	0.067	0.067	0.000	0.000	0.000	0.000
77	A	79	MET	0	-0.007	-0.001	22.678	0.486	0.486	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.873	-0.913	22.759	12.543	12.543	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.016	-0.005	22.888	0.268	0.268	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.008	-0.016	17.964	0.330	0.330	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.825	-0.886	18.979	16.627	16.627	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.969	-0.964	20.242	13.089	13.089	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.017	0.000	21.593	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.027	-0.026	18.097	0.639	0.639	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.036	0.023	15.178	1.138	1.138	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.844	-0.926	14.164	20.414	20.414	0.000	0.000	0.000	0.000
87	A	89	PHE	0	-0.072	-0.033	15.178	0.121	0.121	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.070	-0.046	11.302	0.247	0.247	0.000	0.000	0.000	0.000
89	A	91	ILE	0	-0.020	-0.018	9.789	3.235	3.235	0.000	0.000	0.000	0.000
90	A	92	GLY	0	-0.013	-0.001	7.567	-1.927	-1.927	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.782	0.879	7.402	-21.578	-21.578	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.773	-0.887	4.360	47.190	47.322	-0.001	-0.040	-0.090	0.000
93	A	95	PRO	0	0.027	0.006	4.946	-4.521	-4.521	0.000	0.000	0.000	0.000
94	A	96	PHE	0	-0.045	-0.027	5.288	-4.072	-4.072	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.919	-0.946	8.897	24.204	24.204	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.006	0.000	10.801	-1.633	-1.633	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.008	-0.005	13.027	-1.050	-1.050	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.020	0.009	13.707	-1.022	-1.022	0.000	0.000	0.000	0.000
99	A	101	ILE	0	0.020	0.014	10.219	-0.804	-0.804	0.000	0.000	0.000	0.000
100	A	102	HIS	0	-0.047	-0.029	14.783	-1.773	-1.773	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.789	-0.865	18.029	13.605	13.605	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.800	-0.874	15.425	17.485	17.485	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.018	-0.005	16.101	-0.818	-0.818	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.044	-0.012	19.782	-1.045	-1.045	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.826	-0.935	22.138	11.825	11.825	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.022	0.024	20.190	-0.582	-0.582	0.000	0.000	0.000	0.000
107	A	109	MET	0	-0.027	-0.017	23.734	-0.673	-0.673	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.869	0.927	25.592	-12.114	-12.114	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.002	0.000	28.694	-0.377	-0.377	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.891	0.949	27.925	-11.112	-11.112	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.007	0.005	32.165	-0.200	-0.200	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.049	-0.019	28.940	-0.097	-0.097	0.000	0.000	0.000	0.000
113	A	115	THR	0	0.021	0.014	28.342	0.374	0.374	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.050	0.001	29.592	0.016	0.016	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.028	-0.015	29.098	0.238	0.238	0.000	0.000	0.000	0.000
116	A	118	PHE	0	0.019	0.004	28.310	0.194	0.194	0.000	0.000	0.000	0.000
117	A	119	TYR	0	0.017	0.000	22.979	0.348	0.348	0.000	0.000	0.000	0.000
118	A	120	VAL	0	0.033	0.014	24.215	0.553	0.553	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.782	-0.850	23.830	12.000	12.000	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.007	-0.006	21.823	0.504	0.504	0.000	0.000	0.000	0.000
121	A	123	LEU	0	0.005	0.015	19.776	0.813	0.813	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.003	0.002	19.168	1.017	1.017	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.020	-0.016	19.444	0.544	0.544	0.000	0.000	0.000	0.000
124	A	126	ILE	0	0.054	0.019	14.214	0.962	0.962	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.751	-0.843	14.691	19.170	19.170	0.000	0.000	0.000	0.000
126	A	128	ILE	0	-0.039	-0.017	15.305	1.002	1.002	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.022	0.020	13.031	0.730	0.730	0.000	0.000	0.000	0.000
128	A	130	LEU	0	0.019	0.002	10.715	2.534	2.534	0.000	0.000	0.000	0.000
129	A	131	TRP	0	-0.006	-0.022	10.814	2.138	2.138	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.785	-0.879	12.330	23.990	23.990	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.008	-0.004	6.803	0.668	0.668	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.000	0.025	7.934	2.506	2.506	0.000	0.000	0.000	0.000
133	A	135	GLY	0	0.020	-0.006	9.272	-0.111	-0.111	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.730	0.832	8.864	-25.848	-25.848	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.018	-0.017	3.310	-1.641	-0.554	0.067	-0.509	-0.645	0.004
136	A	138	ALA	0	-0.027	-0.001	6.808	-0.322	-0.322	0.000	0.000	0.000	0.000
137	A	139	GLY	0	-0.012	0.009	9.993	-2.260	-2.260	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.065	-0.036	12.212	-2.426	-2.426	0.000	0.000	0.000	0.000
139	A	141	PRO	0	0.055	0.026	14.115	0.924	0.924	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.045	0.022	14.927	0.007	0.007	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.026	-0.009	16.657	-0.145	-0.145	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.832	0.913	17.781	-15.000	-15.000	0.000	0.000	0.000	0.000
143	A	145	LEU	0	0.012	0.019	12.213	0.277	0.277	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.060	-0.030	16.306	-0.217	-0.217	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.005	-0.001	19.357	-0.755	-0.755	0.000	0.000	0.000	0.000
146	A	148	GLY	0	-0.016	-0.003	21.663	-0.448	-0.448	0.000	0.000	0.000	0.000
147	A	149	GLN	0	0.004	0.006	22.812	0.203	0.203	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.848	0.907	24.426	-11.767	-11.767	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.879	0.929	27.384	-10.892	-10.892	0.000	0.000	0.000	0.000
150	A	152	ASP	-1	-0.851	-0.916	27.099	11.147	11.147	0.000	0.000	0.000	0.000
151	A	153	ARG	1	0.914	0.987	28.155	-10.185	-10.185	0.000	0.000	0.000	0.000
152	A	154	ILE	0	-0.052	-0.038	27.514	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.043	0.042	31.911	-0.061	-0.061	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.012	0.000	34.047	0.204	0.204	0.000	0.000	0.000	0.000
155	A	157	TYR	0	-0.036	-0.028	35.587	-0.352	-0.352	0.000	0.000	0.000	0.000
156	A	158	ILE	0	0.006	0.014	37.561	0.204	0.204	0.000	0.000	0.000	0.000
157	A	159	SER	0	-0.026	-0.044	37.789	-0.287	-0.287	0.000	0.000	0.000	0.000
158	A	160	GLY	0	0.028	0.022	39.757	0.077	0.077	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.026	-0.018	41.971	0.041	0.041	0.000	0.000	0.000	0.000
160	A	162	PRO	0	-0.010	-0.018	42.416	-0.156	-0.156	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.760	-0.875	45.515	6.415	6.415	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.819	-0.875	49.182	6.316	6.316	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.004	-0.002	52.364	-0.061	-0.061	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.879	0.935	53.026	-5.565	-5.565	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.031	0.009	53.369	0.089	0.089	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.783	0.875	52.133	-6.168	-6.168	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.760	0.871	48.885	-6.267	-6.267	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.007	0.000	49.148	0.134	0.134	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.786	-0.866	50.686	6.111	6.111	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.038	0.001	44.379	0.106	0.106	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.000	-0.009	46.090	0.139	0.139	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.050	0.016	46.598	0.115	0.115	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.034	-0.005	46.510	0.021	0.021	0.000	0.000	0.000	0.000
174	A	176	TRP	0	0.001	-0.027	38.339	0.113	0.113	0.000	0.000	0.000	0.000
175	A	177	GLN	0	-0.030	-0.015	43.413	0.090	0.090	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.020	-0.005	45.636	0.040	0.040	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.837	0.939	40.881	-7.735	-7.735	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.045	0.024	41.299	0.206	0.206	0.000	0.000	0.000	0.000
179	A	181	PHE	0	0.003	0.014	36.665	0.127	0.127	0.000	0.000	0.000	0.000
180	A	182	SER	0	0.025	0.002	41.873	-0.154	-0.154	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.029	-0.008	40.694	-0.079	-0.079	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.030	0.006	41.970	0.139	0.139	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.801	0.909	38.127	-8.479	-8.479	0.000	0.000	0.000	0.000
184	A	186	PHE	0	0.004	0.005	43.144	0.062	0.062	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.060	0.024	43.302	0.012	0.012	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.043	0.001	45.128	-0.174	-0.174	0.000	0.000	0.000	0.000
187	A	189	PRO	0	-0.053	-0.023	45.171	-0.153	-0.153	0.000	0.000	0.000	0.000
188	A	190	VAL	0	0.004	0.002	46.011	-0.051	-0.051	0.000	0.000	0.000	0.000
189	A	191	ALA	0	-0.003	0.017	49.101	-0.096	-0.096	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.814	-0.891	51.871	6.134	6.134	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.874	-0.922	54.790	5.574	5.574	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.004	0.005	55.433	-0.098	-0.098	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.016	-0.026	50.872	-0.021	-0.021	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.001	0.014	53.468	0.035	0.035	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.889	0.940	56.308	-5.392	-5.392	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.815	-0.903	50.899	6.244	6.244	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.001	-0.007	50.654	0.101	0.101	0.000	0.000	0.000	0.000
198	A	200	GLU	-1	-0.806	-0.888	53.354	5.452	5.452	0.000	0.000	0.000	0.000
199	A	201	ILE	0	0.011	0.012	54.008	-0.023	-0.023	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.019	0.004	48.922	0.023	0.023	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.784	0.866	50.187	-6.250	-6.250	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.959	-0.970	53.955	5.419	5.419	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.733	0.824	52.903	-6.076	-6.076	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.027	-0.010	48.239	0.043	0.043	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.047	0.045	51.903	0.050	0.050	0.000	0.000	0.000	0.000
206	A	208	PRO	0	0.003	-0.024	52.745	0.106	0.106	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.023	-0.002	49.974	0.041	0.041	0.000	0.000	0.000	0.000
208	A	210	VAL	0	0.001	0.025	46.473	0.151	0.151	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.879	0.947	39.487	-7.963	-7.963	0.000	0.000	0.000	0.000
210	A	212	ILE	0	0.037	0.005	45.466	0.134	0.134	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.000	0.013	43.205	-0.115	-0.115	0.000	0.000	0.000	0.000
212	A	214	CYS	0	-0.027	-0.016	45.336	-0.068	-0.068	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.787	-0.883	41.305	7.941	7.941	0.000	0.000	0.000	0.000
214	A	216	MET	0	-0.010	-0.025	43.864	-0.178	-0.178	0.000	0.000	0.000	0.000
215	A	217	HIS	0	-0.011	0.000	40.860	-0.209	-0.209	0.000	0.000	0.000	0.000
216	A	218	TRP	0	-0.049	-0.012	38.288	-0.209	-0.209	0.000	0.000	0.000	0.000
217	A	219	ALA	0	-0.107	-0.051	45.009	-0.113	-0.113	0.000	0.000	0.000	0.000
218	A	220	HIS	1	0.831	0.895	48.131	-6.770	-6.770	0.000	0.000	0.000	0.000
219	A	221	THR	0	0.011	-0.007	49.696	0.104	0.104	0.000	0.000	0.000	0.000
220	A	222	ALA	0	0.084	0.026	51.365	0.003	0.003	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.005	-0.007	52.265	0.010	0.010	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.837	-0.884	53.737	6.030	6.030	0.000	0.000	0.000	0.000
223	A	225	ALA	0	0.011	0.001	50.151	-0.023	-0.023	0.000	0.000	0.000	0.000
224	A	226	VAL	0	-0.006	-0.008	52.113	0.010	0.010	0.000	0.000	0.000	0.000
225	A	227	ALA	0	-0.016	-0.007	54.143	-0.040	-0.040	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.011	-0.009	52.442	-0.040	-0.040	0.000	0.000	0.000	0.000
227	A	229	ILE	0	0.030	0.006	49.106	0.006	0.006	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.889	0.947	52.911	-5.843	-5.843	0.000	0.000	0.000	0.000
229	A	231	ALA	0	-0.041	-0.003	56.227	-0.091	-0.091	0.000	0.000	0.000	0.000
230	A	232	MET	0	-0.048	-0.032	50.194	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	233	GLU	-1	-0.818	-0.900	52.937	6.121	6.121	0.000	0.000	0.000	0.000
232	A	234	PRO	0	-0.024	0.000	54.813	0.014	0.014	0.000	0.000	0.000	0.000
233	A	235	HIS	0	0.029	0.022	54.620	-0.030	-0.030	0.000	0.000	0.000	0.000
234	A	236	GLY	0	-0.005	0.017	52.856	0.064	0.064	0.000	0.000	0.000	0.000
235	A	237	LEU	0	-0.029	-0.022	48.192	0.113	0.113	0.000	0.000	0.000	0.000
236	A	238	TRP	0	-0.028	-0.010	39.539	0.027	0.027	0.000	0.000	0.000	0.000
237	A	239	PHE	0	-0.003	-0.028	39.793	0.044	0.044	0.000	0.000	0.000	0.000
238	A	240	ALA	0	0.014	0.018	45.087	-0.037	-0.037	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.725	-0.850	39.051	8.476	8.476	0.000	0.000	0.000	0.000
240	A	242	ALA	0	-0.020	0.001	40.903	-0.160	-0.160	0.000	0.000	0.000	0.000
241	A	243	PRO	0	0.015	0.012	42.772	-0.118	-0.118	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.020	0.004	45.385	-0.186	-0.186	0.000	0.000	0.000	0.000
243	A	245	ARG	1	0.958	0.980	43.234	-7.150	-7.150	0.000	0.000	0.000	0.000
244	A	246	THR	0	0.012	-0.016	38.234	-0.076	-0.076	0.000	0.000	0.000	0.000
245	A	247	GLU	-1	-0.908	-0.970	41.524	7.816	7.816	0.000	0.000	0.000	0.000
246	A	248	ASP	-1	-0.894	-0.937	43.053	6.620	6.620	0.000	0.000	0.000	0.000
247	A	249	ILE	0	-0.006	-0.019	40.903	-0.027	-0.027	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.820	-0.891	44.742	6.595	6.595	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.002	0.009	48.346	-0.115	-0.115	0.000	0.000	0.000	0.000
250	A	252	LEU	0	0.003	-0.008	42.048	-0.076	-0.076	0.000	0.000	0.000	0.000
251	A	253	ALA	0	-0.005	0.000	46.535	-0.031	-0.031	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.936	0.980	47.483	-5.989	-5.989	0.000	0.000	0.000	0.000
253	A	255	VAL	0	0.005	0.005	48.557	-0.134	-0.134	0.000	0.000	0.000	0.000
254	A	256	ALA	0	-0.004	-0.004	46.246	-0.075	-0.075	0.000	0.000	0.000	0.000
255	A	257	ALA	0	-0.029	-0.006	48.259	-0.053	-0.053	0.000	0.000	0.000	0.000
256	A	258	SER	0	-0.067	-0.039	51.208	-0.171	-0.171	0.000	0.000	0.000	0.000
257	A	259	VAL	0	-0.072	-0.046	50.231	-0.167	-0.167	0.000	0.000	0.000	0.000
258	A	260	SER	0	0.023	0.028	51.096	0.034	0.034	0.000	0.000	0.000	0.000
259	A	261	THR	0	-0.067	-0.051	47.682	0.122	0.122	0.000	0.000	0.000	0.000
260	A	262	ALA	0	0.018	0.012	43.602	0.042	0.042	0.000	0.000	0.000	0.000
261	A	263	ILE	0	0.009	0.001	43.314	0.007	0.007	0.000	0.000	0.000	0.000
262	A	264	ALA	0	-0.003	-0.005	39.466	0.149	0.149	0.000	0.000	0.000	0.000
263	A	265	VAL	0	0.054	0.005	38.165	-0.121	-0.121	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.059	0.024	34.699	0.139	0.139	0.000	0.000	0.000	0.000
265	A	267	GLU	-1	-0.840	-0.894	33.028	9.484	9.484	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.825	-0.888	32.591	9.052	9.052	0.000	0.000	0.000	0.000
267	A	269	TRP	0	-0.049	-0.022	32.246	0.057	0.057	0.000	0.000	0.000	0.000
268	A	270	ARG	1	0.781	0.877	27.995	-10.729	-10.729	0.000	0.000	0.000	0.000
269	A	271	THR	0	0.018	-0.010	26.604	0.482	0.482	0.000	0.000	0.000	0.000
270	A	272	VAL	0	0.044	0.013	27.632	-0.380	-0.380	0.000	0.000	0.000	0.000
271	A	273	HIS	0	0.018	0.004	27.477	-0.647	-0.647	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.813	-0.892	31.857	9.658	9.658	0.000	0.000	0.000	0.000
273	A	275	MET	0	0.011	0.033	32.987	-0.240	-0.240	0.000	0.000	0.000	0.000
274	A	276	VAL	0	0.013	0.008	33.436	-0.322	-0.322	0.000	0.000	0.000	0.000
275	A	277	PRO	0	0.016	0.008	36.114	-0.275	-0.275	0.000	0.000	0.000	0.000
276	A	278	ARG	1	0.873	0.923	37.033	-8.707	-8.707	0.000	0.000	0.000	0.000
277	A	279	VAL	0	0.027	0.016	36.455	-0.200	-0.200	0.000	0.000	0.000	0.000
278	A	280	ALA	0	-0.018	0.008	39.740	-0.218	-0.218	0.000	0.000	0.000	0.000
279	A	281	ARG	1	0.789	0.869	41.575	-7.001	-7.001	0.000	0.000	0.000	0.000
280	A	282	ARG	1	0.861	0.922	40.294	-7.756	-7.756	0.000	0.000	0.000	0.000
281	A	283	ALA	0	0.013	0.009	42.447	-0.116	-0.116	0.000	0.000	0.000	0.000
282	A	284	LEU	0	-0.031	-0.007	37.181	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	285	ALA	0	0.012	0.015	41.141	0.023	0.023	0.000	0.000	0.000	0.000
284	A	286	ILE	0	-0.042	-0.025	37.301	0.131	0.131	0.000	0.000	0.000	0.000
285	A	287	VAL	0	0.016	-0.001	32.855	-0.059	-0.059	0.000	0.000	0.000	0.000
286	A	288	GLN	0	-0.062	-0.074	33.900	0.013	0.013	0.000	0.000	0.000	0.000
287	A	289	PRO	0	-0.016	0.000	28.661	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	290	GLU	-1	-0.747	-0.874	28.309	11.234	11.234	0.000	0.000	0.000	0.000
289	A	291	MET	0	0.001	0.008	22.484	0.339	0.339	0.000	0.000	0.000	0.000
290	A	292	GLY	0	0.038	0.020	24.311	0.553	0.553	0.000	0.000	0.000	0.000
291	A	293	HIS	1	0.750	0.860	25.353	-10.834	-10.834	0.000	0.000	0.000	0.000
292	A	294	LYN	0	-0.037	0.010	25.323	0.118	0.118	0.000	0.000	0.000	0.000
293	A	295	GLY	0	0.035	0.024	21.201	0.403	0.403	0.000	0.000	0.000	0.000
294	A	296	ILE	0	0.013	-0.003	17.509	-0.786	-0.786	0.000	0.000	0.000	0.000
295	A	297	THR	0	-0.042	-0.043	17.854	-0.615	-0.615	0.000	0.000	0.000	0.000
296	A	298	GLN	0	-0.006	-0.006	20.218	-1.054	-1.054	0.000	0.000	0.000	0.000
297	A	299	PHE	0	0.035	0.015	23.464	-0.605	-0.605	0.000	0.000	0.000	0.000
298	A	300	MET	0	0.002	0.001	21.099	-0.682	-0.682	0.000	0.000	0.000	0.000
299	A	301	ARG	1	0.747	0.844	20.788	-14.438	-14.438	0.000	0.000	0.000	0.000
300	A	302	ILE	0	0.006	-0.001	25.744	-0.550	-0.550	0.000	0.000	0.000	0.000
301	A	303	GLY	0	0.009	0.002	27.557	-0.436	-0.436	0.000	0.000	0.000	0.000
302	A	304	ALA	0	-0.017	-0.014	26.521	-0.376	-0.376	0.000	0.000	0.000	0.000
303	A	305	TYR	0	0.034	0.001	28.581	-0.440	-0.440	0.000	0.000	0.000	0.000
304	A	306	ALA	0	0.014	0.000	31.468	-0.354	-0.354	0.000	0.000	0.000	0.000
305	A	307	HIS	0	-0.077	-0.037	31.051	-0.232	-0.232	0.000	0.000	0.000	0.000
306	A	308	VAL	0	0.023	0.015	31.633	-0.271	-0.271	0.000	0.000	0.000	0.000
307	A	309	HIS	0	-0.087	-0.042	34.222	-0.482	-0.482	0.000	0.000	0.000	0.000
308	A	310	HIS	0	-0.061	-0.021	36.578	-0.260	-0.260	0.000	0.000	0.000	0.000
309	A	311	ILE	0	-0.019	0.001	36.123	-0.200	-0.200	0.000	0.000	0.000	0.000
310	A	312	LYS	1	0.870	0.922	35.643	-8.226	-8.226	0.000	0.000	0.000	0.000
311	A	313	VAL	0	0.017	-0.001	30.303	0.021	0.021	0.000	0.000	0.000	0.000
312	A	314	ILE	0	-0.014	-0.010	33.764	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	315	PRO	0	-0.020	-0.004	29.510	-0.139	-0.139	0.000	0.000	0.000	0.000
314	A	316	HIS	1	0.827	0.896	31.514	-9.872	-9.872	0.000	0.000	0.000	0.000
315	A	317	ALA	0	-0.014	-0.004	30.426	0.424	0.424	0.000	0.000	0.000	0.000
316	A	318	THR	0	-0.044	-0.027	29.926	-0.494	-0.494	0.000	0.000	0.000	0.000
317	A	319	ILE	0	-0.008	-0.004	31.159	0.142	0.142	0.000	0.000	0.000	0.000
318	A	320	GLY	0	0.010	-0.002	27.758	0.210	0.210	0.000	0.000	0.000	0.000
319	A	321	ALA	0	-0.048	-0.029	24.290	-0.287	-0.287	0.000	0.000	0.000	0.000
320	A	322	GLY	0	0.054	0.015	25.078	-0.268	-0.268	0.000	0.000	0.000	0.000
321	A	323	ILE	0	0.008	0.019	18.741	0.168	0.168	0.000	0.000	0.000	0.000
322	A	324	PHE	0	0.016	0.005	21.122	0.336	0.336	0.000	0.000	0.000	0.000
323	A	325	LEU	0	-0.015	-0.003	22.624	-0.149	-0.149	0.000	0.000	0.000	0.000
324	A	326	ALA	0	0.074	0.029	20.992	-0.235	-0.235	0.000	0.000	0.000	0.000
325	A	327	ALA	0	0.001	-0.003	19.681	0.157	0.157	0.000	0.000	0.000	0.000
326	A	328	SER	0	-0.031	-0.036	21.068	-0.111	-0.111	0.000	0.000	0.000	0.000
327	A	329	LEU	0	-0.007	0.016	24.260	-0.301	-0.301	0.000	0.000	0.000	0.000
328	A	330	GLN	0	0.065	0.031	19.010	-0.209	-0.209	0.000	0.000	0.000	0.000
329	A	331	ALA	0	0.017	0.006	22.051	-0.104	-0.104	0.000	0.000	0.000	0.000
330	A	332	SER	0	-0.017	-0.038	23.215	-0.572	-0.572	0.000	0.000	0.000	0.000
331	A	333	ALA	0	-0.018	-0.003	23.831	-0.465	-0.465	0.000	0.000	0.000	0.000
332	A	334	ALA	0	0.038	0.030	22.441	-0.233	-0.233	0.000	0.000	0.000	0.000
333	A	335	LEU	0	-0.023	0.016	24.555	-0.286	-0.286	0.000	0.000	0.000	0.000
334	A	336	ALA	0	-0.002	-0.006	27.508	-0.243	-0.243	0.000	0.000	0.000	0.000
335	A	337	ASN	0	-0.003	-0.015	30.745	-0.122	-0.122	0.000	0.000	0.000	0.000
336	A	338	VAL	0	-0.029	0.000	29.263	-0.231	-0.231	0.000	0.000	0.000	0.000
337	A	339	ASP	-1	-0.857	-0.898	32.414	8.249	8.249	0.000	0.000	0.000	0.000
338	A	340	CYS	0	-0.076	-0.018	34.403	-0.204	-0.204	0.000	0.000	0.000	0.000
339	A	341	HIS	0	0.081	0.039	28.843	0.584	0.584	0.000	0.000	0.000	0.000
340	A	342	GLU	-1	-0.765	-0.842	33.208	8.880	8.880	0.000	0.000	0.000	0.000
341	A	343	PHE	0	0.052	0.036	32.862	0.385	0.385	0.000	0.000	0.000	0.000
342	A	344	GLN	0	0.036	0.030	33.815	-0.505	-0.505	0.000	0.000	0.000	0.000
343	A	345	HIS	0	0.038	0.016	34.653	0.236	0.236	0.000	0.000	0.000	0.000
344	A	346	SER	0	-0.030	-0.021	36.279	0.181	0.181	0.000	0.000	0.000	0.000
345	A	347	ILE	0	-0.038	-0.015	31.736	-0.019	-0.019	0.000	0.000	0.000	0.000
346	A	348	PHE	0	0.013	0.002	28.422	0.209	0.209	0.000	0.000	0.000	0.000
347	A	349	GLU	-1	-0.785	-0.906	31.742	9.482	9.482	0.000	0.000	0.000	0.000
348	A	350	PRO	0	-0.084	-0.030	33.621	0.092	0.092	0.000	0.000	0.000	0.000
349	A	351	ASN	0	0.029	0.001	29.128	-0.110	-0.110	0.000	0.000	0.000	0.000
350	A	352	ARG	1	0.845	0.915	28.617	-9.584	-9.584	0.000	0.000	0.000	0.000
351	A	353	ARG	1	0.917	0.955	27.880	-9.151	-9.151	0.000	0.000	0.000	0.000
352	A	354	LEU	0	-0.036	-0.010	26.012	0.248	0.248	0.000	0.000	0.000	0.000
353	A	355	LEU	0	-0.009	0.005	22.844	0.742	0.742	0.000	0.000	0.000	0.000
354	A	356	VAL	0	-0.005	0.004	19.578	-0.451	-0.451	0.000	0.000	0.000	0.000
355	A	357	GLY	0	0.034	0.009	21.403	0.412	0.412	0.000	0.000	0.000	0.000
356	A	358	ASP	-1	-0.825	-0.888	21.999	13.172	13.172	0.000	0.000	0.000	0.000
357	A	359	MET	0	-0.038	0.001	23.949	-0.261	-0.261	0.000	0.000	0.000	0.000
358	A	360	ASP	-1	-0.824	-0.898	25.599	9.928	9.928	0.000	0.000	0.000	0.000
359	A	361	CYS	0	-0.112	-0.046	29.412	0.034	0.034	0.000	0.000	0.000	0.000
360	A	362	LEU	0	-0.003	0.000	32.404	-0.231	-0.231	0.000	0.000	0.000	0.000
361	A	363	ASN	0	-0.033	-0.020	35.614	-0.133	-0.133	0.000	0.000	0.000	0.000
362	A	364	GLY	0	0.038	0.023	38.166	-0.049	-0.049	0.000	0.000	0.000	0.000
363	A	365	GLU	-1	-0.917	-0.973	33.649	9.215	9.215	0.000	0.000	0.000	0.000
364	A	366	TYR	0	-0.033	-0.052	29.227	0.119	0.119	0.000	0.000	0.000	0.000
365	A	367	VAL	0	-0.037	-0.026	27.367	-0.067	-0.067	0.000	0.000	0.000	0.000
366	A	368	VAL	0	-0.043	-0.035	23.436	0.289	0.289	0.000	0.000	0.000	0.000
367	A	369	PRO	0	-0.022	0.006	21.025	-0.056	-0.056	0.000	0.000	0.000	0.000
368	A	370	THR	0	-0.061	-0.075	21.432	0.462	0.462	0.000	0.000	0.000	0.000
369	A	371	GLY	0	-0.062	-0.001	17.258	0.370	0.370	0.000	0.000	0.000	0.000
370	A	372	PRO	0	0.011	-0.006	12.737	-0.475	-0.475	0.000	0.000	0.000	0.000
371	A	373	GLY	0	0.006	-0.003	13.349	0.144	0.144	0.000	0.000	0.000	0.000
372	A	374	LEU	0	-0.035	-0.052	13.906	-1.524	-1.524	0.000	0.000	0.000	0.000
373	A	375	GLY	0	-0.007	0.012	16.283	-1.216	-1.216	0.000	0.000	0.000	0.000
374	A	376	VAL	0	-0.011	-0.006	18.115	-0.790	-0.790	0.000	0.000	0.000	0.000
375	A	377	GLU	-1	-0.846	-0.914	14.227	23.172	23.172	0.000	0.000	0.000	0.000
376	A	378	PRO	0	0.000	0.001	18.044	-1.041	-1.041	0.000	0.000	0.000	0.000
377	A	379	SER	0	0.043	0.036	20.096	0.738	0.738	0.000	0.000	0.000	0.000
378	A	380	LYS	1	0.938	0.949	19.575	-15.607	-15.607	0.000	0.000	0.000	0.000
379	A	381	GLU	-1	-0.873	-0.939	23.002	12.259	12.259	0.000	0.000	0.000	0.000
380	A	382	ALA	0	-0.010	0.003	23.728	-0.308	-0.308	0.000	0.000	0.000	0.000
381	A	383	GLN	0	-0.067	-0.059	18.326	0.166	0.166	0.000	0.000	0.000	0.000
382	A	384	GLY	0	0.005	0.020	22.646	0.092	0.092	0.000	0.000	0.000	0.000
383	A	385	LEU	0	-0.036	-0.021	25.547	-0.420	-0.420	0.000	0.000	0.000	0.000
384	A	386	LEU	0	-0.015	0.011	20.563	-0.395	-0.395	0.000	0.000	0.000	0.000
385	A	387	LYS	1	0.823	0.918	24.640	-11.546	-11.546	0.000	0.000	0.000	0.000
386	A	388	LYS	1	0.902	0.934	18.020	-17.158	-17.158	0.000	0.000	0.000	0.000
387	A	389	HIS	1	0.783	0.877	22.590	-14.151	-14.151	0.000	0.000	0.000	0.000

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