FMO DATABASE

FMODB ID: 6Y3LZ

Calculation Name: 3ASA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ASA

Chain ID: A

ChEMBL ID:

UniProt ID: O84395

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	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	388
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6570276.558666
FMO2-HF: Nuclear repulsion	6420259.121403
FMO2-HF: Total energy	-150017.437263
FMO2-MP2: Total energy	-150461.570284

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:1:MET)

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

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.
-3.142	0.788	1.098	-2.26	-2.767	-0.009

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.039

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	3	ARG	1	0.961	0.980	2.540	-3.928	-0.148	1.099	-2.255	-2.624	-0.009
4	A	4	ASN	0	0.061	0.023	4.930	0.764	0.914	-0.001	-0.005	-0.143	0.000
5	A	5	PRO	0	0.023	0.009	6.482	-0.261	-0.261	0.000	0.000	0.000	0.000
6	A	6	HIS	0	0.107	0.063	9.936	-0.087	-0.087	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.013	-0.003	9.318	-0.105	-0.105	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.089	-0.051	9.911	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.016	0.014	12.430	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.067	-0.021	13.983	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.005	-0.011	16.525	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.887	0.954	16.922	0.263	0.263	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.046	-0.024	21.763	0.019	0.019	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.005	0.014	18.929	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.073	0.037	24.583	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.045	0.016	27.767	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.017	0.015	26.359	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.805	-0.889	26.724	-0.157	-0.157	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.022	0.005	29.511	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.016	-0.010	31.441	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.875	0.930	27.526	0.160	0.160	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.817	0.887	32.586	0.091	0.091	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.026	0.016	35.246	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.051	-0.025	35.003	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.049	-0.043	35.947	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.046	0.018	37.809	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.878	0.912	39.758	0.080	0.080	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.043	-0.011	37.741	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.869	-0.917	40.479	-0.077	-0.077	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.094	-0.041	43.722	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.031	0.022	45.836	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.039	-0.018	46.772	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.018	-0.008	47.115	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.020	-0.018	46.488	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.006	0.021	41.473	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.068	0.050	43.583	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.038	-0.023	36.493	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.043	0.038	40.316	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.017	-0.009	35.771	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.026	-0.027	31.332	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.004	0.004	35.020	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.826	-0.899	35.985	-0.070	-0.070	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.034	0.021	34.421	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.058	-0.030	36.834	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.007	0.000	39.336	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.015	0.001	39.133	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.068	-0.029	37.330	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.078	0.031	40.003	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.047	0.021	42.862	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.067	0.028	44.926	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.013	-0.001	39.080	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.001	-0.011	40.331	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.936	-0.956	41.392	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.009	0.000	41.838	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.013	-0.008	33.423	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.002	-0.009	39.186	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.018	0.019	41.273	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.045	-0.041	37.758	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.021	-0.016	35.292	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.004	0.009	38.906	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.868	0.923	40.893	0.036	0.036	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.045	-0.030	34.717	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.072	-0.032	38.395	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.028	-0.008	40.219	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.018	0.002	41.737	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.010	-0.019	41.802	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.010	-0.002	37.942	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.045	-0.035	36.574	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.860	0.976	31.744	0.040	0.040	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.074	0.028	34.493	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.008	-0.020	26.801	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.006	0.012	29.960	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.008	-0.019	30.741	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.864	-0.919	25.791	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.005	0.008	26.289	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.010	-0.016	29.506	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.024	-0.016	32.099	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.027	0.002	35.266	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.011	0.004	37.928	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.005	0.010	34.582	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.883	0.948	33.050	0.022	0.022	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.034	-0.041	37.230	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.861	0.926	41.006	0.030	0.030	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.000	-0.005	35.697	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.060	-0.051	39.848	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.903	-0.939	41.254	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.880	-0.954	43.781	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.096	-0.050	38.111	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.047	-0.061	36.097	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.781	0.875	42.145	0.023	0.023	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.038	0.023	44.508	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.047	-0.019	42.792	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.010	0.017	37.162	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.751	-0.825	39.391	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.053	0.012	37.999	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.768	0.852	35.894	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.713	-0.815	34.308	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.025	0.014	33.343	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.044	-0.015	28.507	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.026	-0.012	29.604	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.014	-0.035	25.717	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.821	-0.932	23.083	-0.112	-0.112	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.012	-0.022	26.023	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.089	0.052	25.412	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.931	0.964	21.948	0.147	0.147	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.026	-0.010	19.915	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.724	-0.836	21.299	-0.068	-0.068	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.038	0.030	23.277	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.021	-0.016	13.810	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.829	0.937	19.004	0.109	0.109	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.035	0.021	20.165	0.013	0.013	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.019	0.005	20.392	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.079	-0.066	15.652	0.016	0.016	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.078	-0.026	17.298	0.024	0.024	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.037	0.010	19.655	0.011	0.011	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.021	0.039	17.288	0.015	0.015	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.045	-0.031	14.198	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.067	-0.053	16.479	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.056	0.038	19.482	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.082	-0.055	22.324	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.012	-0.018	23.139	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.051	0.037	26.015	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.042	-0.035	24.960	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	GLN	0	0.091	0.038	29.668	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.790	-0.846	31.626	-0.049	-0.049	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.022	-0.015	33.146	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.002	-0.031	28.653	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.053	0.012	28.090	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.012	-0.018	26.254	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.038	-0.026	23.045	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.001	-0.041	22.235	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.032	0.030	22.550	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.850	-0.930	18.544	-0.161	-0.161	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.023	0.001	17.600	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.066	0.055	18.081	0.012	0.012	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.893	0.941	16.544	0.126	0.126	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.057	-0.040	12.464	0.012	0.012	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.050	-0.043	13.235	0.032	0.032	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.010	0.005	15.014	0.043	0.043	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.002	0.008	15.677	0.026	0.026	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.791	0.894	19.156	-0.069	-0.069	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.934	-0.968	21.104	0.015	0.015	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.057	-0.033	20.629	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.001	0.013	24.927	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.017	-0.014	28.734	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.051	0.027	31.071	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.006	0.005	34.328	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	CYS	0	-0.065	0.008	36.441	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.029	0.018	38.763	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.028	0.025	41.777	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.921	-0.972	44.811	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.025	-0.019	43.713	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.025	-0.016	44.834	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.045	-0.032	40.387	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.020	-0.007	40.345	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.004	-0.017	36.619	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.874	-0.938	38.371	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.026	-0.021	35.178	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.032	-0.004	33.611	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.902	-0.961	36.817	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.938	-0.964	37.205	0.016	0.016	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.079	-0.037	31.838	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.040	-0.032	28.184	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.028	-0.019	29.334	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.732	-0.832	25.640	0.055	0.055	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.007	-0.010	23.871	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.008	0.005	27.977	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.057	-0.011	26.607	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.001	-0.002	29.347	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	CYS	0	-0.074	-0.010	31.917	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.058	0.034	33.802	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.019	-0.006	37.407	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.002	0.022	34.820	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.052	-0.008	31.191	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.004	-0.007	33.178	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.008	-0.030	35.604	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.030	0.009	38.516	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.058	-0.027	40.282	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.011	-0.020	40.435	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.024	0.034	38.002	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.043	0.021	41.946	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.941	0.932	44.422	0.013	0.013	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.802	-0.867	45.858	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.033	0.021	42.953	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.036	0.012	39.215	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.874	0.920	41.490	0.009	0.009	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.013	0.002	43.441	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.007	-0.005	37.298	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.011	0.001	38.734	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.043	-0.015	39.613	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.001	-0.005	36.545	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.019	0.006	35.406	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.034	0.010	36.272	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.959	-0.974	38.392	0.014	0.014	0.000	0.000	0.000	0.000
195	A	195	HIS	1	0.778	0.870	35.500	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.920	-0.943	32.736	0.033	0.033	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.080	-0.013	31.061	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.010	0.009	26.992	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.016	-0.023	30.044	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.017	-0.018	25.640	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.017	-0.004	30.016	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.836	-0.903	29.859	-0.064	-0.064	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.085	0.037	31.827	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.024	0.001	31.762	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	TYR	0	-0.039	-0.020	33.045	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.047	0.004	37.059	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.035	-0.023	39.441	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.018	-0.026	38.215	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.024	0.008	41.497	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.033	0.014	44.685	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.784	-0.866	48.217	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.012	-0.018	48.681	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.054	-0.039	50.342	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.037	-0.021	45.641	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	PRO	0	-0.044	-0.002	43.336	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.809	0.872	41.812	0.025	0.025	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.026	-0.034	37.955	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.009	0.007	35.819	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.006	-0.013	34.461	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.778	-0.848	40.378	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.077	-0.029	41.908	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	PRO	0	-0.016	-0.022	42.952	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.830	-0.922	42.254	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.020	0.007	38.559	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.708	0.790	37.160	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.019	-0.003	36.710	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	CYS	0	-0.020	0.016	34.424	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.002	0.012	33.219	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ILE	0	0.022	0.013	28.030	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.766	-0.827	31.812	-0.032	-0.032	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.032	-0.008	27.093	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.003	-0.007	30.519	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.020	-0.024	30.731	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.018	0.025	32.878	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.050	0.021	34.149	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.831	0.907	31.283	0.079	0.079	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.065	0.022	35.206	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.007	0.011	38.287	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.031	0.039	39.337	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.030	0.004	35.862	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.061	0.035	34.552	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.013	-0.005	32.111	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.026	-0.021	31.293	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.896	0.953	25.042	0.123	0.123	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.005	-0.006	29.404	0.003	0.003	0.000	0.000	0.000	0.000
246	A	246	GLY	0	-0.031	-0.022	29.611	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	TRP	0	-0.014	-0.006	29.760	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.035	0.009	27.328	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.058	-0.023	29.749	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.024	0.002	27.901	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.009	0.018	32.032	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	GLN	0	-0.039	-0.033	34.240	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.847	-0.925	35.908	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.008	0.022	30.851	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.041	-0.016	32.007	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.050	-0.050	25.338	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.051	0.014	30.225	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.859	-0.912	29.363	0.052	0.052	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.002	0.010	32.189	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	HIS	0	-0.121	-0.080	29.360	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	PHE	0	0.006	-0.006	30.851	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	VAL	0	0.045	0.022	26.997	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ILE	0	-0.010	-0.003	27.793	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	GLN	0	0.042	0.017	28.847	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.777	-0.856	24.235	0.036	0.036	0.000	0.000	0.000	0.000
266	A	266	TRP	0	0.002	0.003	22.741	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.903	-0.951	24.670	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.834	0.911	22.940	-0.030	-0.030	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.025	0.025	17.087	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.003	0.009	20.357	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.062	-0.053	22.068	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.075	-0.033	16.910	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.094	-0.059	16.088	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.068	-0.025	18.173	-0.022	-0.022	0.000	0.000	0.000	0.000
275	A	275	ASN	0	-0.034	-0.023	21.172	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.053	0.051	24.006	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.004	0.007	26.297	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.001	-0.005	28.427	0.007	0.007	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.039	0.011	30.158	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.035	0.014	32.944	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.003	0.007	31.993	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	GLN	0	0.050	0.026	31.266	0.006	0.006	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.798	-0.869	35.117	-0.036	-0.036	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.007	-0.004	37.052	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.025	0.006	37.190	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.006	0.005	38.053	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.001	0.012	40.971	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.012	-0.007	40.518	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.006	-0.005	39.552	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	SER	0	0.029	0.023	42.790	0.002	0.002	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.038	-0.009	42.833	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.015	0.000	40.725	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	PRO	0	-0.005	-0.005	44.477	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	GLN	0	-0.025	-0.017	47.896	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.068	-0.018	42.541	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.841	-0.924	47.040	-0.036	-0.036	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.026	-0.010	43.680	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ILE	0	0.002	0.005	43.493	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	HIS	0	0.012	0.009	45.779	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	TYR	0	-0.006	0.000	45.969	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.052	-0.048	42.051	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	ARG	1	0.802	0.893	45.651	0.031	0.031	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.873	-0.935	47.849	-0.033	-0.033	0.000	0.000	0.000	0.000
304	A	304	ASN	0	-0.022	-0.013	45.113	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	SER	0	-0.007	-0.006	45.797	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.784	-0.865	47.347	-0.033	-0.033	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.013	-0.007	50.929	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.026	0.003	45.251	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.796	0.876	47.668	0.036	0.036	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.887	0.947	50.395	0.031	0.031	0.000	0.000	0.000	0.000
311	A	311	ALA	0	0.052	0.034	51.587	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.009	-0.004	46.439	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.020	-0.008	51.071	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	ALA	0	-0.047	-0.014	53.736	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.043	-0.030	52.632	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	GLY	0	-0.015	-0.002	54.375	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	PHE	0	-0.040	-0.003	47.757	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.779	-0.854	48.423	-0.029	-0.029	0.000	0.000	0.000	0.000
319	A	319	VAL	0	-0.043	-0.039	46.500	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	320	PHE	0	-0.001	0.005	44.372	0.002	0.002	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.058	0.025	43.365	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	GLY	0	-0.016	-0.001	43.423	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.847	-0.899	44.882	-0.031	-0.031	0.000	0.000	0.000	0.000
324	A	324	HIS	0	-0.011	0.005	44.075	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.025	0.015	39.784	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	PRO	0	-0.042	-0.009	37.812	0.001	0.001	0.000	0.000	0.000	0.000
327	A	327	TYR	0	-0.046	-0.038	33.865	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.019	0.012	40.451	0.003	0.003	0.000	0.000	0.000	0.000
329	A	329	TRP	0	0.001	0.018	36.806	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	330	VAL	0	0.002	-0.003	42.287	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.852	0.899	43.559	0.029	0.029	0.000	0.000	0.000	0.000
332	A	332	PRO	0	-0.024	-0.020	44.973	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	THR	0	-0.064	-0.028	48.170	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	GLN	0	0.057	0.011	47.536	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.000	-0.010	49.204	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.043	-0.034	47.924	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	ILE	0	0.016	0.038	43.819	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	338	SER	0	-0.004	-0.032	41.632	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.721	-0.862	37.391	-0.054	-0.054	0.000	0.000	0.000	0.000
340	A	340	ARG	1	0.870	0.933	33.441	0.079	0.079	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.843	-0.881	38.387	-0.058	-0.058	0.000	0.000	0.000	0.000
342	A	342	LEU	0	0.000	0.004	39.827	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	PHE	0	-0.036	-0.026	36.583	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	ASP	-1	-0.778	-0.875	39.165	-0.075	-0.075	0.000	0.000	0.000	0.000
345	A	345	PHE	0	0.012	0.008	41.773	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	PHE	0	0.051	0.018	42.840	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	LEU	0	-0.028	-0.005	40.015	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	ARG	1	0.836	0.890	43.730	0.052	0.052	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.880	-0.921	46.522	-0.044	-0.044	0.000	0.000	0.000	0.000
350	A	350	TYR	0	-0.007	-0.002	47.562	0.002	0.002	0.000	0.000	0.000	0.000
351	A	351	HIS	0	-0.013	0.019	45.991	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	ILE	0	0.006	0.013	43.456	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.001	0.006	38.824	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	ILE	0	0.004	0.011	39.196	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	THR	0	-0.030	-0.041	33.363	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	356	PRO	0	-0.007	0.013	34.855	0.004	0.004	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.058	0.013	34.966	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	358	ILE	0	-0.012	0.003	34.093	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	359	GLY	0	-0.077	-0.035	30.921	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	360	PHE	0	-0.048	-0.045	29.639	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.034	0.032	30.627	0.002	0.002	0.000	0.000	0.000	0.000
362	A	362	ARG	1	0.954	0.977	31.954	0.038	0.038	0.000	0.000	0.000	0.000
363	A	363	SER	0	0.008	-0.024	34.421	0.002	0.002	0.000	0.000	0.000	0.000
364	A	364	GLY	0	-0.034	-0.022	35.882	0.001	0.001	0.000	0.000	0.000	0.000
365	A	365	SER	0	-0.094	-0.074	37.094	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	366	GLY	0	0.011	0.001	38.977	0.003	0.003	0.000	0.000	0.000	0.000
367	A	367	PHE	0	-0.018	-0.007	39.698	0.002	0.002	0.000	0.000	0.000	0.000
368	A	368	VAL	0	-0.027	-0.014	39.347	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	369	ARG	1	0.858	0.950	33.378	0.078	0.078	0.000	0.000	0.000	0.000
370	A	370	PHE	0	0.042	0.016	39.215	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	371	SER	0	-0.054	-0.036	38.373	0.002	0.002	0.000	0.000	0.000	0.000
372	A	372	SER	0	0.045	0.003	40.177	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	LEU	0	-0.049	-0.009	37.096	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	GLY	0	0.076	0.030	40.374	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	375	LYS	1	0.857	0.914	42.393	0.063	0.063	0.000	0.000	0.000	0.000
376	A	376	ARG	1	0.897	0.937	45.927	0.041	0.041	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.901	-0.951	49.311	-0.046	-0.046	0.000	0.000	0.000	0.000
378	A	378	ASP	-1	-0.883	-0.947	44.941	-0.058	-0.058	0.000	0.000	0.000	0.000
379	A	379	ILE	0	-0.015	-0.004	44.858	0.000	0.000	0.000	0.000	0.000	0.000
380	A	380	LEU	0	0.011	0.008	48.397	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	ALA	0	0.065	0.043	49.723	0.001	0.001	0.000	0.000	0.000	0.000
382	A	382	ALA	0	-0.025	-0.022	47.303	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	CYS	0	-0.063	-0.040	49.361	0.001	0.001	0.000	0.000	0.000	0.000
384	A	384	GLU	-1	-0.943	-0.972	52.368	-0.038	-0.038	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.844	0.902	50.427	0.048	0.048	0.000	0.000	0.000	0.000
386	A	386	LEU	0	-0.056	-0.030	48.807	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	GLN	0	-0.038	-0.010	52.603	0.002	0.002	0.000	0.000	0.000	0.000
388	A	388	MET	0	-0.059	-0.008	53.415	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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