FMO DATABASE

FMODB ID: VQ2G1

Calculation Name: 4FZ2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FZ2

Chain ID: A

ChEMBL ID:

UniProt ID: C7DIA5

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	386
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6526712.276171
FMO2-HF: Nuclear repulsion	6372342.486644
FMO2-HF: Total energy	-154369.789526
FMO2-MP2: Total energy	-154827.619629

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

Summations of interaction energy for fragment #1(A:2:THR)

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.
-5.321	0.279	1.746	-2.62	-4.726	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.021

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	LEU	0	0.014	0.015	2.512	-2.900	0.210	0.833	-1.529	-2.413	0.000
4	A	5	LEU	0	-0.030	-0.023	4.545	0.847	0.912	-0.001	-0.011	-0.053	0.000
5	A	6	ASN	0	0.012	-0.001	7.681	-0.023	-0.023	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.013	-0.005	10.747	0.112	0.112	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.028	0.000	13.697	0.027	0.027	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.048	-0.009	17.077	0.073	0.073	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.934	0.971	18.998	0.441	0.441	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.042	-0.025	21.223	0.004	0.004	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.879	0.939	19.884	0.290	0.290	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.866	0.952	17.800	0.428	0.428	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.077	0.051	11.968	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.080	-0.031	12.867	0.090	0.090	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.068	0.043	9.285	-0.086	-0.086	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.047	-0.038	10.782	0.160	0.160	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.821	-0.906	7.074	-3.016	-3.016	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.058	0.011	9.888	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.056	0.041	6.333	0.207	0.207	0.000	0.000	0.000	0.000
20	A	21	THR	0	0.010	-0.002	5.022	0.245	0.245	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.021	-0.014	7.330	0.443	0.443	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.969	-0.979	10.070	-0.323	-0.323	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.050	0.020	5.374	0.195	0.195	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.046	-0.025	8.878	0.252	0.252	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.944	0.972	11.057	0.622	0.622	0.000	0.000	0.000	0.000
26	A	27	ASN	0	0.034	0.027	11.891	0.089	0.089	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.062	-0.008	13.178	0.095	0.095	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.009	-0.032	14.445	0.020	0.020	0.000	0.000	0.000	0.000
29	A	30	PHE	0	-0.032	-0.026	12.959	0.044	0.044	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.021	0.001	15.431	-0.054	-0.054	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.952	-0.973	17.069	-0.268	-0.268	0.000	0.000	0.000	0.000
32	A	33	TYR	0	-0.026	-0.014	17.157	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.983	1.004	19.125	0.419	0.419	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.004	-0.015	20.628	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.004	0.007	18.995	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.947	0.973	15.311	0.697	0.697	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.005	0.000	12.726	0.079	0.079	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.078	-0.043	14.433	-0.082	-0.082	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.019	0.005	11.234	0.029	0.029	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.889	-0.949	15.707	-0.268	-0.268	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.023	-0.019	16.092	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.767	-0.895	15.719	-0.218	-0.218	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.803	-0.899	14.324	-0.333	-0.333	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.011	0.003	11.550	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.023	-0.024	10.922	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.022	-0.011	11.972	0.053	0.053	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.022	-0.019	7.984	0.126	0.126	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.022	-0.024	7.117	0.159	0.159	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.867	-0.885	8.199	0.428	0.428	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.014	0.015	10.460	0.157	0.157	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.873	0.944	6.868	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.923	0.966	4.515	-2.908	-2.724	-0.001	-0.009	-0.174	0.000
53	A	54	ALA	0	0.014	0.018	2.867	-1.427	0.096	0.258	-0.728	-1.054	-0.008
54	A	55	ALA	0	0.016	0.018	2.781	-0.116	0.572	0.657	-0.346	-0.999	0.000
55	A	56	CYS	0	-0.046	-0.023	4.219	-0.431	-0.401	0.000	0.003	-0.033	0.000
56	A	57	THR	0	-0.036	0.008	7.372	0.163	0.163	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.847	-0.934	9.831	-0.537	-0.537	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.812	-0.879	13.306	-0.608	-0.608	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.022	-0.008	15.373	0.026	0.026	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.048	-0.051	12.067	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.971	0.996	11.611	0.351	0.351	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.035	0.021	8.867	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.002	0.000	10.108	0.166	0.166	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.016	-0.035	10.344	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.074	0.023	11.721	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	67	ASN	0	0.046	0.006	13.103	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.839	-0.873	14.462	-0.310	-0.310	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.016	-0.008	11.067	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.011	-0.010	15.352	0.014	0.014	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.022	-0.009	18.093	0.019	0.019	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.016	-0.004	17.554	0.016	0.016	0.000	0.000	0.000	0.000
72	A	73	PHE	0	-0.082	-0.054	16.842	0.017	0.017	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.024	0.040	21.822	0.023	0.023	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.932	0.961	24.062	0.170	0.170	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.826	0.926	21.499	0.240	0.240	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.965	0.968	26.023	0.105	0.105	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.874	0.923	26.683	0.049	0.049	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.000	0.026	20.172	0.009	0.009	0.000	0.000	0.000	0.000
79	A	80	MET	0	0.063	0.020	18.970	0.003	0.003	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.032	0.053	22.687	0.016	0.016	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.791	0.889	22.879	0.141	0.141	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.072	-0.076	14.817	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.075	0.023	19.560	0.012	0.012	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.012	-0.010	21.345	0.014	0.014	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.000	-0.004	15.777	0.007	0.007	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.908	0.952	15.618	-0.219	-0.219	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.745	-0.826	18.300	0.162	0.162	0.000	0.000	0.000	0.000
88	A	89	TRP	0	-0.023	-0.015	20.984	0.024	0.024	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.877	0.937	15.816	0.061	0.061	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.791	-0.893	15.958	0.320	0.320	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.763	0.893	17.724	-0.103	-0.103	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.017	-0.012	17.811	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.081	-0.025	18.863	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	95	ILE	0	0.000	0.001	18.724	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.025	-0.005	19.645	0.010	0.010	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.859	0.941	18.979	0.225	0.225	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.028	0.025	22.256	0.031	0.031	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.001	-0.004	24.152	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.023	0.033	27.825	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.023	-0.028	28.733	0.009	0.009	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.942	0.984	26.666	0.140	0.140	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.013	-0.016	32.009	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.059	0.030	33.744	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.816	-0.891	34.701	-0.039	-0.039	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.820	-0.941	37.603	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.962	-0.970	39.020	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	HIS	0	-0.012	-0.001	35.824	0.007	0.007	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.079	-0.032	38.064	0.002	0.002	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.051	-0.020	40.665	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.032	-0.024	44.245	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.904	0.956	45.457	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.941	0.974	47.748	0.003	0.003	0.000	0.000	0.000	0.000
113	A	114	TYR	0	-0.071	-0.057	48.480	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.009	0.008	53.683	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.004	0.006	57.480	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.036	-0.018	60.161	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.026	0.020	63.876	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.025	0.010	66.252	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.036	-0.025	68.432	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.055	0.019	69.036	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.992	0.989	73.299	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.928	0.975	76.486	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	124	TYR	0	0.012	0.014	74.927	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	SER	0	0.016	0.006	77.448	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.023	0.024	75.551	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.005	-0.039	78.043	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.040	0.013	75.505	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.042	-0.006	75.118	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	PHE	0	-0.008	0.006	66.556	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.041	0.000	70.291	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.011	-0.006	68.238	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.934	-0.956	66.102	0.005	0.005	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.908	-0.962	64.409	0.010	0.010	0.000	0.000	0.000	0.000
134	A	135	MET	0	-0.142	-0.060	60.671	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.003	0.012	65.438	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	THR	0	-0.001	-0.021	67.686	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.037	-0.009	70.825	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.026	-0.024	72.938	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.825	-0.886	75.733	0.005	0.005	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.866	-0.921	79.514	0.006	0.006	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.753	-0.843	78.951	0.010	0.010	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.845	-0.920	78.610	0.010	0.010	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.003	-0.009	78.209	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.046	-0.021	75.366	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.998	0.989	74.267	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.870	-0.932	74.452	0.009	0.009	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.085	-0.057	71.786	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.014	-0.008	67.570	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.881	-0.939	69.683	0.014	0.014	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.054	-0.036	70.689	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	PHE	0	-0.033	-0.019	67.963	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	TRP	0	0.005	0.009	62.211	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.082	-0.041	65.654	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.081	0.048	66.474	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	GLN	0	-0.105	-0.066	66.485	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.041	-0.071	68.421	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.007	0.025	71.579	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	THR	0	0.027	0.005	69.798	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.037	-0.027	61.031	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.887	0.936	60.446	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.034	0.020	67.294	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.012	-0.009	70.856	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.932	-0.953	73.843	0.015	0.015	0.000	0.000	0.000	0.000
164	A	165	HIS	0	0.016	0.007	73.956	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.033	-0.007	74.942	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	ASN	0	-0.006	-0.007	76.938	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.068	0.040	75.287	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.031	-0.028	70.807	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.819	0.919	68.749	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.034	0.012	67.515	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.822	-0.894	61.883	0.008	0.008	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.084	0.036	60.984	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	TYR	0	-0.042	-0.034	57.022	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.767	-0.899	62.693	0.008	0.008	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.015	-0.005	65.501	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.005	-0.014	63.104	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	PHE	0	-0.004	0.000	64.743	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.028	-0.001	66.548	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	ILE	0	0.002	0.018	69.649	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.807	-0.865	66.272	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	182	MET	0	-0.114	-0.048	68.525	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.018	-0.008	71.083	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.050	-0.010	72.943	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.021	-0.003	72.003	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.020	-0.006	74.985	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.036	-0.027	72.175	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.905	0.944	75.782	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	189	ASN	0	0.028	0.005	74.580	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	PHE	0	-0.001	0.006	72.433	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.071	0.040	73.250	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.969	0.963	65.031	0.006	0.006	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.002	-0.001	68.760	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.041	0.019	68.317	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.044	0.036	66.417	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.025	-0.017	63.221	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	ASN	0	-0.004	0.000	63.708	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	ILE	0	0.020	0.020	64.081	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.033	-0.006	61.741	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.095	-0.064	59.631	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.019	-0.001	59.140	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.934	0.986	59.354	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.895	0.938	50.979	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	THR	0	0.066	0.033	54.181	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.875	-0.938	51.112	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.037	0.012	54.631	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	MET	0	0.057	0.020	56.947	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.909	0.977	52.989	0.014	0.014	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.015	-0.014	52.022	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	TYR	0	-0.019	-0.052	55.218	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.892	-0.945	56.265	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.033	-0.025	52.364	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.008	0.000	55.622	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.934	0.965	58.283	0.006	0.006	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.785	-0.851	55.688	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	216	TRP	0	-0.011	-0.016	51.757	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.885	0.943	58.281	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.094	-0.044	61.820	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.818	0.922	57.901	0.003	0.003	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.066	0.032	61.356	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	TYR	0	-0.048	-0.037	55.705	0.002	0.002	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.005	0.016	60.411	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.026	-0.015	57.004	0.001	0.001	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.838	0.927	58.102	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.098	0.052	56.948	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	GLY	0	-0.005	-0.010	53.242	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	PHE	0	0.068	0.035	52.607	0.002	0.002	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.938	0.964	52.975	-0.025	-0.025	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.025	-0.026	49.843	0.002	0.002	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.024	0.025	48.526	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.017	-0.017	47.655	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.041	-0.023	50.123	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	PHE	0	0.026	0.024	52.436	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.898	0.956	52.498	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.011	-0.001	53.003	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	TYR	0	-0.009	0.007	55.556	0.002	0.002	0.000	0.000	0.000	0.000
236	A	237	PHE	0	-0.011	-0.019	52.856	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	238	PRO	0	0.034	0.016	58.469	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	GLY	0	0.045	0.029	61.846	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.066	-0.031	61.433	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.940	0.966	63.550	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	242	PRO	0	0.052	0.031	65.581	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	ILE	0	0.063	0.038	66.885	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.895	0.948	64.199	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.951	-0.999	59.871	0.024	0.024	0.000	0.000	0.000	0.000
245	A	246	ASN	0	0.002	-0.001	62.882	0.002	0.002	0.000	0.000	0.000	0.000
246	A	247	ASN	0	-0.019	-0.001	65.654	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.881	-0.943	60.906	0.031	0.031	0.000	0.000	0.000	0.000
248	A	249	TRP	0	-0.049	-0.003	61.400	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.090	-0.048	59.648	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	251	HIS	0	0.072	0.047	55.906	0.002	0.002	0.000	0.000	0.000	0.000
251	A	252	SER	0	-0.068	-0.034	54.785	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.980	0.962	51.244	-0.025	-0.025	0.000	0.000	0.000	0.000
253	A	254	HIS	1	0.891	0.960	49.685	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.039	0.027	47.953	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.024	-0.021	49.249	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	257	HIS	0	0.067	0.027	46.039	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	VAL	0	0.004	0.008	47.891	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	259	PHE	0	-0.030	-0.005	41.131	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.008	-0.003	46.809	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	261	ARG	1	0.882	0.936	46.273	0.024	0.024	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.922	-0.964	45.952	-0.029	-0.029	0.000	0.000	0.000	0.000
262	A	263	SER	0	-0.021	0.020	46.176	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.932	0.941	41.190	0.031	0.031	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.000	0.011	41.200	0.001	0.001	0.000	0.000	0.000	0.000
265	A	266	ILE	0	0.050	0.027	36.827	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	267	ILE	0	-0.007	0.002	33.728	0.003	0.003	0.000	0.000	0.000	0.000
267	A	268	SER	0	0.083	0.038	36.119	0.002	0.002	0.000	0.000	0.000	0.000
268	A	269	GLU	-1	-0.867	-0.926	37.411	0.019	0.019	0.000	0.000	0.000	0.000
269	A	270	TRP	0	-0.068	-0.037	36.995	0.002	0.002	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.010	0.002	37.142	0.001	0.001	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.868	0.931	39.255	-0.020	-0.020	0.000	0.000	0.000	0.000
272	A	273	ALA	0	0.016	0.001	41.818	0.003	0.003	0.000	0.000	0.000	0.000
273	A	274	ILE	0	-0.001	-0.002	39.324	0.002	0.002	0.000	0.000	0.000	0.000
274	A	275	ARG	1	0.974	0.994	34.753	-0.057	-0.057	0.000	0.000	0.000	0.000
275	A	276	VAL	0	0.046	0.031	41.352	0.004	0.004	0.000	0.000	0.000	0.000
276	A	277	ALA	0	0.014	0.034	44.593	0.002	0.002	0.000	0.000	0.000	0.000
277	A	278	HIS	0	0.013	0.003	39.278	0.002	0.002	0.000	0.000	0.000	0.000
278	A	279	SER	0	-0.116	-0.067	42.963	0.004	0.004	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.002	0.003	43.749	0.002	0.002	0.000	0.000	0.000	0.000
280	A	281	ARG	1	0.885	0.940	42.180	-0.064	-0.064	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.882	0.961	46.334	-0.036	-0.036	0.000	0.000	0.000	0.000
282	A	283	THR	0	0.017	0.010	45.331	0.001	0.001	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.035	0.015	43.424	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	285	ILE	0	-0.027	-0.007	44.772	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	286	LEU	0	0.010	0.007	42.713	0.000	0.000	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.027	-0.002	45.741	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	288	ILE	0	-0.021	-0.006	43.526	0.000	0.000	0.000	0.000	0.000	0.000
288	A	289	PRO	0	0.024	0.022	48.104	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	290	GLY	0	-0.030	-0.023	50.473	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	291	LYS	1	1.018	1.004	51.918	0.023	0.023	0.000	0.000	0.000	0.000
291	A	292	THR	0	0.005	0.012	47.733	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.872	0.952	44.232	0.037	0.037	0.000	0.000	0.000	0.000
293	A	294	LYS	1	1.025	0.989	46.139	0.042	0.042	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.900	0.963	40.868	0.052	0.052	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.995	1.007	38.698	0.064	0.064	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.074	-0.039	36.006	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	298	ALA	0	0.052	0.028	31.331	0.004	0.004	0.000	0.000	0.000	0.000
298	A	299	ILE	0	0.006	0.020	30.158	0.007	0.007	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.796	-0.888	26.267	-0.084	-0.084	0.000	0.000	0.000	0.000
300	A	301	PHE	0	0.023	-0.004	21.771	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.889	-0.940	25.595	-0.095	-0.095	0.000	0.000	0.000	0.000
302	A	303	LEU	0	-0.020	-0.019	24.741	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	304	TYR	0	0.033	0.024	23.911	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	305	HIS	0	0.052	0.012	25.187	0.013	0.013	0.000	0.000	0.000	0.000
305	A	306	ARG	1	0.941	0.970	21.875	-0.146	-0.146	0.000	0.000	0.000	0.000
306	A	307	ARG	1	0.832	0.912	27.180	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	308	GLY	0	0.004	0.016	29.499	0.002	0.002	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.004	0.007	25.701	0.005	0.005	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.862	-0.932	24.322	0.067	0.067	0.000	0.000	0.000	0.000
310	A	311	ILE	0	-0.053	-0.039	19.541	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.860	-0.928	23.968	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	313	ILE	0	-0.008	-0.017	21.006	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	314	PRO	0	0.038	0.024	21.747	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	315	GLY	0	-0.051	-0.021	24.260	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.952	0.984	26.088	0.025	0.025	0.000	0.000	0.000	0.000
316	A	317	ASN	0	-0.036	-0.021	27.057	0.011	0.011	0.000	0.000	0.000	0.000
317	A	318	SER	0	-0.002	-0.019	28.585	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	319	PRO	0	-0.054	-0.019	28.501	0.007	0.007	0.000	0.000	0.000	0.000
319	A	320	ARG	1	0.872	0.936	28.967	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	321	PHE	0	-0.042	-0.035	28.946	0.007	0.007	0.000	0.000	0.000	0.000
321	A	322	GLY	0	0.046	0.033	29.555	-0.012	-0.012	0.000	0.000	0.000	0.000
322	A	323	MET	0	-0.009	0.009	24.932	0.007	0.007	0.000	0.000	0.000	0.000
323	A	324	LEU	0	-0.030	-0.011	29.314	-0.014	-0.014	0.000	0.000	0.000	0.000
324	A	325	SER	0	-0.008	-0.026	25.791	0.006	0.006	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.024	-0.015	28.305	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	327	SER	0	0.043	0.029	27.931	0.009	0.009	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.862	-0.952	29.642	0.037	0.037	0.000	0.000	0.000	0.000
328	A	329	ASN	0	0.020	0.005	31.675	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.886	-0.942	29.323	-0.039	-0.039	0.000	0.000	0.000	0.000
330	A	331	ARG	1	0.927	0.953	33.665	0.031	0.031	0.000	0.000	0.000	0.000
331	A	332	ILE	0	0.039	0.031	35.526	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	333	GLY	0	-0.019	-0.022	38.148	0.004	0.004	0.000	0.000	0.000	0.000
333	A	334	GLY	0	0.067	0.042	41.132	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	335	SER	0	-0.041	-0.053	43.314	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	336	GLU	-1	-0.938	-0.953	36.318	-0.045	-0.045	0.000	0.000	0.000	0.000
336	A	337	LEU	0	0.088	0.035	37.523	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	338	SER	0	-0.050	-0.029	39.530	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	339	ALA	0	-0.034	-0.028	40.046	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	340	ILE	0	0.032	0.014	34.299	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	341	ILE	0	0.027	0.020	36.851	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.068	-0.035	38.920	0.002	0.002	0.000	0.000	0.000	0.000
342	A	343	GLU	-1	-0.897	-0.961	34.805	-0.079	-0.079	0.000	0.000	0.000	0.000
343	A	344	ALA	0	0.025	0.010	35.377	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.962	0.987	36.304	0.029	0.029	0.000	0.000	0.000	0.000
345	A	346	SER	0	-0.150	-0.076	38.496	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	347	ARG	1	0.898	0.963	30.693	0.091	0.091	0.000	0.000	0.000	0.000
347	A	348	LYS	1	0.861	0.945	35.676	0.044	0.044	0.000	0.000	0.000	0.000
348	A	349	LEU	0	0.011	0.015	31.310	0.001	0.001	0.000	0.000	0.000	0.000
349	A	350	GLU	-1	-0.816	-0.906	34.640	0.010	0.010	0.000	0.000	0.000	0.000
350	A	351	LEU	0	-0.028	-0.015	33.102	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	352	VAL	0	-0.002	0.001	29.809	0.008	0.008	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.040	-0.026	31.298	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	354	ALA	0	0.007	0.010	27.468	0.010	0.010	0.000	0.000	0.000	0.000
354	A	355	ILE	0	-0.019	-0.029	29.240	-0.010	-0.010	0.000	0.000	0.000	0.000
355	A	356	ALA	0	0.016	0.010	25.717	0.011	0.011	0.000	0.000	0.000	0.000
356	A	357	ASP	-1	-0.804	-0.907	27.591	0.076	0.076	0.000	0.000	0.000	0.000
357	A	358	SER	0	-0.026	-0.037	27.607	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.950	-0.952	26.595	0.122	0.122	0.000	0.000	0.000	0.000
359	A	360	THR	0	-0.173	-0.082	22.088	0.024	0.024	0.000	0.000	0.000	0.000
360	A	361	SER	0	0.035	0.032	24.137	0.012	0.012	0.000	0.000	0.000	0.000
361	A	362	VAL	0	0.004	-0.012	24.301	-0.022	-0.022	0.000	0.000	0.000	0.000
362	A	363	THR	0	-0.067	-0.018	27.244	0.009	0.009	0.000	0.000	0.000	0.000
363	A	364	TYR	0	-0.073	-0.084	24.553	-0.023	-0.023	0.000	0.000	0.000	0.000
364	A	365	TYR	0	-0.008	-0.008	31.381	0.006	0.006	0.000	0.000	0.000	0.000
365	A	366	LYS	1	0.917	0.967	34.323	-0.037	-0.037	0.000	0.000	0.000	0.000
366	A	367	VAL	0	-0.001	0.006	35.901	0.001	0.001	0.000	0.000	0.000	0.000
367	A	368	ARG	1	0.978	0.991	38.642	-0.012	-0.012	0.000	0.000	0.000	0.000
368	A	369	ARG	1	0.923	0.968	41.551	0.015	0.015	0.000	0.000	0.000	0.000
369	A	370	VAL	0	0.006	0.006	44.317	0.002	0.002	0.000	0.000	0.000	0.000
370	A	371	ASP	-1	-0.947	-0.983	47.777	-0.009	-0.009	0.000	0.000	0.000	0.000
371	A	372	LEU	0	0.007	0.013	50.830	0.002	0.002	0.000	0.000	0.000	0.000
372	A	373	PRO	0	0.049	0.010	53.877	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	374	LYS	1	0.926	0.946	56.256	0.007	0.007	0.000	0.000	0.000	0.000
374	A	375	SER	0	-0.043	-0.013	54.207	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	376	GLU	-1	-0.919	-0.958	54.628	-0.018	-0.018	0.000	0.000	0.000	0.000
376	A	377	TYR	0	-0.071	-0.045	51.752	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	378	GLU	-1	-0.840	-0.887	45.557	-0.024	-0.024	0.000	0.000	0.000	0.000
378	A	379	TYR	0	-0.009	-0.033	47.675	0.002	0.002	0.000	0.000	0.000	0.000
379	A	380	TYR	0	-0.031	-0.051	42.581	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.800	-0.875	43.435	0.018	0.018	0.000	0.000	0.000	0.000
381	A	382	ILE	0	-0.039	-0.016	38.620	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	383	ASP	-1	-0.872	-0.936	38.670	0.033	0.033	0.000	0.000	0.000	0.000
383	A	384	TRP	0	0.003	-0.004	32.791	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	385	MET	0	-0.063	-0.032	31.021	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	386	GLN	0	0.036	0.011	28.754	0.012	0.012	0.000	0.000	0.000	0.000
386	A	387	PRO	0	0.014	0.021	26.704	-0.002	-0.002	0.000	0.000	0.000	0.000

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