FMO DATABASE

FMODB ID: G5Q21

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6537173.601057
FMO2-HF: Nuclear repulsion	6382799.618817
FMO2-HF: Total energy	-154373.98224
FMO2-MP2: Total energy	-154831.623458

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.
-5.651	-0.602	2.249	-2.4	-4.897	-0.014

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 : 0.001 / q_NPA : -0.007

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	0.030	0.022	2.701	-3.114	-0.262	0.632	-1.288	-2.196	-0.007
4	A	5	LEU	0	-0.033	-0.022	4.776	0.728	0.792	-0.001	-0.005	-0.057	0.000
5	A	6	ASN	0	0.011	0.014	7.659	0.024	0.024	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.015	0.005	10.908	0.089	0.089	0.000	0.000	0.000	0.000
7	A	8	ASN	0	0.006	0.014	13.802	0.015	0.015	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.014	-0.024	17.386	0.037	0.037	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.810	0.897	19.312	0.207	0.207	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.037	0.024	21.961	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.833	0.917	20.370	0.105	0.105	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.904	0.961	17.812	0.186	0.186	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.052	0.042	12.122	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.037	-0.020	12.905	0.077	0.077	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.016	0.009	9.274	-0.066	-0.066	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.036	-0.044	10.754	0.105	0.105	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.738	-0.836	7.085	-2.046	-2.046	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.031	0.003	10.169	0.133	0.133	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.029	0.025	6.507	0.154	0.154	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.081	-0.073	4.762	0.427	0.519	-0.001	-0.026	-0.065	0.000
21	A	22	ILE	0	-0.017	-0.010	7.505	0.339	0.339	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.854	-0.917	10.740	0.117	0.117	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.015	0.022	5.755	0.133	0.133	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.029	-0.013	8.531	0.115	0.115	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.876	0.923	11.375	0.146	0.146	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.020	-0.009	12.883	0.014	0.014	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.003	0.013	13.501	0.043	0.043	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.008	-0.017	14.445	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	30	PHE	0	0.004	0.003	12.100	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.011	-0.014	15.247	-0.038	-0.038	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.906	-0.949	16.901	-0.067	-0.067	0.000	0.000	0.000	0.000
32	A	33	TYR	0	-0.007	-0.011	17.482	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.937	0.964	19.301	0.188	0.188	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.010	-0.005	20.662	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.015	0.011	19.160	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.930	0.972	15.896	0.383	0.383	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.005	0.016	12.166	0.058	0.058	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.028	-0.002	14.375	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.020	0.004	10.960	0.032	0.032	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.750	-0.842	15.549	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.041	-0.015	15.754	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.732	-0.871	15.575	0.026	0.026	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.747	-0.863	14.065	0.055	0.055	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.008	-0.003	11.305	0.021	0.021	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.031	-0.020	10.827	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.011	-0.032	11.642	0.087	0.087	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.020	-0.016	7.854	0.145	0.145	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.036	-0.017	7.288	0.147	0.147	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.811	-0.873	8.377	0.551	0.551	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.011	0.007	10.431	0.092	0.092	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.853	0.929	6.672	-0.841	-0.841	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.918	0.970	4.455	-1.677	-1.470	-0.001	-0.013	-0.192	0.000
53	A	54	ALA	0	0.008	0.004	2.840	-1.594	-0.273	0.323	-0.605	-1.040	-0.006
54	A	55	ALA	0	0.024	0.022	2.416	-0.016	0.504	1.294	-0.504	-1.310	-0.001
55	A	56	CYS	0	-0.034	-0.006	3.820	-0.368	-0.375	0.003	0.041	-0.037	0.000
56	A	57	THR	0	-0.022	-0.017	7.262	0.187	0.187	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.777	-0.910	9.846	-0.266	-0.266	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.816	-0.894	13.663	-0.269	-0.269	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.073	-0.036	16.395	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.033	-0.017	12.654	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.881	0.939	12.137	0.130	0.130	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.049	0.023	8.791	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.062	-0.023	9.815	0.086	0.086	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.030	-0.011	9.956	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.048	0.006	11.953	-0.049	-0.049	0.000	0.000	0.000	0.000
66	A	67	ASN	0	0.049	0.015	13.406	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.793	-0.843	14.134	-0.073	-0.073	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.008	-0.002	10.594	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.015	-0.003	15.263	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.019	0.007	18.226	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.052	-0.012	17.353	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	73	PHE	0	0.003	-0.025	16.785	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.021	0.020	21.525	0.009	0.009	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.944	0.976	23.897	0.035	0.035	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.773	0.876	21.161	0.027	0.027	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.970	0.970	25.647	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.857	0.911	26.971	-0.052	-0.052	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.002	0.020	19.913	0.009	0.009	0.000	0.000	0.000	0.000
79	A	80	MET	0	0.041	0.016	19.289	0.012	0.012	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.046	0.042	22.583	0.016	0.016	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.745	0.868	22.995	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.048	-0.045	14.845	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.065	0.021	19.717	0.022	0.022	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.018	0.014	21.472	0.012	0.012	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.021	-0.019	15.779	0.010	0.010	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.826	0.910	14.930	-0.402	-0.402	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.745	-0.810	17.926	0.244	0.244	0.000	0.000	0.000	0.000
88	A	89	TRP	0	0.001	-0.018	20.540	0.014	0.014	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.772	0.880	15.029	-0.261	-0.261	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.756	-0.866	14.818	0.544	0.544	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.761	0.859	17.085	-0.197	-0.197	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.011	0.011	17.652	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.048	-0.005	18.704	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.001	0.005	18.848	0.022	0.022	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.015	0.006	19.397	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.732	0.859	17.961	-0.045	-0.045	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.022	-0.015	22.296	0.008	0.008	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.070	-0.025	24.093	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.041	0.032	27.915	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.028	-0.020	28.591	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.959	0.989	26.665	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.015	-0.015	31.891	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.073	0.037	33.579	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.837	-0.909	34.519	0.034	0.034	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.812	-0.917	37.794	0.030	0.030	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.907	-0.927	38.905	0.054	0.054	0.000	0.000	0.000	0.000
107	A	108	HIS	0	-0.022	-0.029	37.013	0.005	0.005	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.048	-0.014	38.020	0.002	0.002	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.058	-0.026	40.543	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.014	-0.009	44.075	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.876	0.929	44.405	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.873	0.917	47.377	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	114	TYR	0	-0.063	-0.061	47.976	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.014	0.005	53.265	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.001	0.011	57.126	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.037	-0.023	59.802	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.040	0.022	63.589	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.016	0.002	65.878	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.025	-0.025	68.132	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.051	0.031	68.787	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.982	0.985	72.920	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.934	0.974	76.049	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.059	-0.036	74.716	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.001	-0.004	77.038	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.006	0.014	75.806	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.004	-0.028	78.209	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.051	0.018	75.933	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.046	-0.011	74.997	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	PHE	0	0.004	0.005	66.657	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.050	0.015	70.118	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	PRO	0	-0.012	-0.021	68.241	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.809	-0.891	65.724	0.023	0.023	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.899	-0.949	64.195	0.027	0.027	0.000	0.000	0.000	0.000
134	A	135	MET	0	-0.110	-0.041	60.053	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.005	0.016	65.500	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	THR	0	0.003	-0.030	67.535	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.015	0.001	70.732	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.024	-0.023	72.285	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.773	-0.864	75.620	0.018	0.018	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.821	-0.890	79.195	0.018	0.018	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.717	-0.822	78.447	0.021	0.021	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.787	-0.878	78.228	0.020	0.020	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.026	-0.038	77.873	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.037	-0.016	74.857	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.839	0.904	73.729	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.793	-0.881	73.968	0.022	0.022	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.020	-0.018	71.774	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.015	0.004	67.575	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.851	-0.946	69.413	0.027	0.027	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.081	-0.028	70.919	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	PHE	0	0.018	0.006	67.440	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	TRP	0	0.009	0.009	61.877	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.055	-0.012	65.422	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.045	0.023	66.441	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	GLN	0	-0.071	-0.055	66.236	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	TYR	0	0.009	-0.035	68.291	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.031	0.046	70.984	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	THR	0	0.007	-0.004	69.317	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.047	-0.027	60.836	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.786	0.869	61.468	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.002	0.010	67.035	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.015	-0.004	70.654	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.910	-0.954	73.634	0.024	0.024	0.000	0.000	0.000	0.000
164	A	165	HIS	0	-0.018	0.006	73.181	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.007	0.011	74.401	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	ASN	0	-0.030	-0.029	76.610	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.062	0.034	75.409	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.069	-0.051	70.590	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.843	0.934	69.031	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.000	0.001	67.241	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.807	-0.898	61.806	0.029	0.029	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.078	0.044	61.080	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	TYR	0	-0.036	-0.029	56.908	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.716	-0.862	62.464	0.027	0.027	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.027	0.001	65.237	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.021	-0.014	63.101	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	PHE	0	-0.009	-0.008	64.356	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.034	0.004	66.269	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	ILE	0	0.009	0.018	69.559	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.781	-0.845	65.970	0.018	0.018	0.000	0.000	0.000	0.000
181	A	182	MET	0	-0.079	-0.034	68.207	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.015	-0.003	70.817	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.052	-0.010	72.429	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.018	-0.012	72.057	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.019	-0.002	74.766	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.025	-0.021	72.367	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.864	0.914	75.860	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	189	ASN	0	0.007	0.000	74.541	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	PHE	0	-0.016	-0.010	72.586	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.058	0.016	73.556	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.933	0.932	64.856	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.009	0.011	68.718	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.073	0.058	68.402	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.030	0.029	66.696	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.006	-0.017	63.490	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	ASN	0	-0.008	0.006	63.755	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	ILE	0	0.009	0.013	64.189	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.033	0.004	61.882	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.089	-0.065	59.737	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.031	-0.013	59.369	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.809	0.907	60.040	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.804	0.859	51.341	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	204	THR	0	0.067	0.040	54.728	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.818	-0.879	52.018	0.030	0.030	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.009	0.016	54.730	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	MET	0	0.083	0.032	57.279	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.823	0.900	53.429	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.022	-0.009	52.134	0.001	0.001	0.000	0.000	0.000	0.000
209	A	210	TYR	0	-0.007	-0.037	55.324	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.864	-0.910	56.439	0.021	0.021	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.030	-0.021	52.364	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	TYR	0	-0.002	-0.001	55.624	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.923	0.949	58.323	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.770	-0.809	55.445	0.025	0.025	0.000	0.000	0.000	0.000
215	A	216	TRP	0	0.019	0.007	51.390	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.786	0.884	58.030	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.070	-0.054	61.502	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.748	0.876	57.165	-0.025	-0.025	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.079	0.036	61.081	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	TYR	0	-0.060	-0.041	55.650	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.021	0.029	60.441	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.004	-0.005	56.599	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.787	0.891	57.797	-0.031	-0.031	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.090	0.039	56.716	0.002	0.002	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.005	0.001	52.997	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	PHE	0	0.029	0.026	52.393	0.002	0.002	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.964	0.971	52.688	-0.040	-0.040	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.010	-0.014	49.572	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.031	0.028	48.090	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.019	-0.018	47.364	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.026	-0.016	49.736	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	PHE	0	0.013	0.008	52.109	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.882	0.940	52.176	-0.035	-0.035	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.015	-0.003	52.702	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	236	TYR	0	-0.038	-0.040	55.415	0.002	0.002	0.000	0.000	0.000	0.000
236	A	237	PHE	0	0.004	-0.003	52.631	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	PRO	0	0.015	0.006	58.457	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	GLY	0	0.066	0.046	61.900	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.052	-0.018	61.282	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.864	0.918	63.429	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	242	PRO	0	0.049	0.034	65.443	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	ILE	0	0.086	0.051	66.288	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.900	0.938	63.895	-0.030	-0.030	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.832	-0.868	59.689	0.039	0.039	0.000	0.000	0.000	0.000
245	A	246	ASN	0	-0.031	-0.031	62.935	0.002	0.002	0.000	0.000	0.000	0.000
246	A	247	ASN	0	0.037	0.026	65.690	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.866	-0.937	60.506	0.041	0.041	0.000	0.000	0.000	0.000
248	A	249	TRP	0	-0.032	-0.001	61.191	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.088	-0.049	59.445	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	HIS	0	0.060	0.032	55.841	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	SER	0	-0.073	-0.043	54.388	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.940	0.958	50.835	-0.045	-0.045	0.000	0.000	0.000	0.000
253	A	254	HIS	1	0.889	0.959	49.114	-0.045	-0.045	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.025	0.020	47.502	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.004	0.006	48.779	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	HIS	0	0.057	0.023	45.954	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.002	-0.004	47.832	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	PHE	0	-0.015	0.004	41.498	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.036	0.002	46.907	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	261	ARG	1	0.793	0.882	45.868	-0.024	-0.024	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.796	-0.882	46.180	0.019	0.019	0.000	0.000	0.000	0.000
262	A	263	SER	0	0.008	0.030	46.670	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.811	0.859	42.284	-0.022	-0.022	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.035	0.029	41.439	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	266	ILE	0	0.046	0.032	36.805	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	267	ILE	0	-0.020	-0.007	33.874	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	SER	0	0.079	0.032	35.962	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	GLU	-1	-0.825	-0.875	37.325	0.057	0.057	0.000	0.000	0.000	0.000
269	A	270	TRP	0	-0.048	-0.027	36.845	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	ALA	0	-0.006	-0.006	36.928	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.846	0.896	38.996	-0.059	-0.059	0.000	0.000	0.000	0.000
272	A	273	ALA	0	0.041	0.016	41.601	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	ILE	0	-0.029	-0.004	39.164	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	ARG	1	0.952	0.965	33.716	-0.101	-0.101	0.000	0.000	0.000	0.000
275	A	276	VAL	0	0.017	0.025	40.735	0.002	0.002	0.000	0.000	0.000	0.000
276	A	277	ALA	0	0.029	0.026	44.240	0.000	0.000	0.000	0.000	0.000	0.000
277	A	278	HIS	0	-0.008	-0.014	40.027	0.000	0.000	0.000	0.000	0.000	0.000
278	A	279	SER	0	-0.074	-0.039	42.441	0.001	0.001	0.000	0.000	0.000	0.000
279	A	280	VAL	0	0.014	0.008	43.457	0.000	0.000	0.000	0.000	0.000	0.000
280	A	281	ARG	1	0.918	0.971	41.732	-0.084	-0.084	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.821	0.914	45.927	-0.060	-0.060	0.000	0.000	0.000	0.000
282	A	283	THR	0	-0.006	-0.002	44.937	0.002	0.002	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.046	0.019	43.199	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	285	ILE	0	-0.027	-0.011	44.297	0.001	0.001	0.000	0.000	0.000	0.000
285	A	286	LEU	0	0.012	0.013	42.557	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.015	-0.005	45.440	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	288	ILE	0	-0.036	-0.017	43.293	0.000	0.000	0.000	0.000	0.000	0.000
288	A	289	PRO	0	0.002	0.007	47.994	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.008	-0.001	51.406	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.825	0.882	51.994	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	292	THR	0	-0.013	-0.016	47.599	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.858	0.946	44.311	-0.019	-0.019	0.000	0.000	0.000	0.000
293	A	294	LYS	1	1.005	0.986	45.848	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.929	0.984	40.104	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.900	0.950	38.030	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.062	-0.044	35.810	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	298	ALA	0	0.035	0.022	31.012	0.002	0.002	0.000	0.000	0.000	0.000
298	A	299	ILE	0	0.004	0.017	30.220	0.003	0.003	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.801	-0.895	26.525	0.045	0.045	0.000	0.000	0.000	0.000
300	A	301	PHE	0	0.047	0.001	21.587	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.793	-0.864	25.757	0.035	0.035	0.000	0.000	0.000	0.000
302	A	303	LEU	0	-0.024	-0.019	24.608	0.009	0.009	0.000	0.000	0.000	0.000
303	A	304	TYR	0	-0.005	-0.013	23.913	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	305	HIS	0	0.056	0.020	24.602	0.025	0.025	0.000	0.000	0.000	0.000
305	A	306	ARG	1	0.896	0.947	21.435	-0.236	-0.236	0.000	0.000	0.000	0.000
306	A	307	ARG	1	0.834	0.897	27.043	-0.095	-0.095	0.000	0.000	0.000	0.000
307	A	308	GLY	0	0.012	0.013	30.198	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.027	0.007	26.938	0.002	0.002	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.874	-0.922	25.246	0.162	0.162	0.000	0.000	0.000	0.000
310	A	311	ILE	0	0.009	-0.006	19.921	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.831	-0.904	24.423	0.084	0.084	0.000	0.000	0.000	0.000
312	A	313	ILE	0	0.002	0.003	21.235	0.012	0.012	0.000	0.000	0.000	0.000
313	A	314	PRO	0	-0.002	-0.003	22.114	-0.013	-0.013	0.000	0.000	0.000	0.000
314	A	315	GLY	0	-0.061	-0.030	24.855	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.883	0.966	26.116	-0.115	-0.115	0.000	0.000	0.000	0.000
316	A	317	ASN	0	-0.026	-0.026	27.587	0.002	0.002	0.000	0.000	0.000	0.000
317	A	318	SER	0	0.013	-0.015	28.694	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	319	PRO	0	-0.066	-0.020	28.391	0.010	0.010	0.000	0.000	0.000	0.000
319	A	320	ARG	1	0.819	0.887	29.162	-0.080	-0.080	0.000	0.000	0.000	0.000
320	A	321	PHE	0	-0.022	-0.022	28.933	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	322	GLY	0	0.031	0.022	29.507	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	323	MET	0	-0.029	0.004	24.279	0.000	0.000	0.000	0.000	0.000	0.000
323	A	324	LEU	0	-0.033	-0.022	29.060	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	325	SER	0	0.028	0.003	25.649	0.002	0.002	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.028	-0.015	28.323	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	327	SER	0	0.015	-0.009	27.860	0.011	0.011	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.843	-0.908	29.792	0.087	0.087	0.000	0.000	0.000	0.000
328	A	329	ASN	0	0.004	0.000	31.351	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.838	-0.892	29.103	0.061	0.061	0.000	0.000	0.000	0.000
330	A	331	ARG	1	0.875	0.915	33.715	-0.034	-0.034	0.000	0.000	0.000	0.000
331	A	332	ILE	0	0.025	0.024	35.689	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	333	GLY	0	0.033	0.005	38.353	0.000	0.000	0.000	0.000	0.000	0.000
333	A	334	GLY	0	0.044	0.034	41.495	0.001	0.001	0.000	0.000	0.000	0.000
334	A	335	SER	0	-0.055	-0.063	43.468	0.000	0.000	0.000	0.000	0.000	0.000
335	A	336	GLU	-1	-0.933	-0.948	37.244	0.026	0.026	0.000	0.000	0.000	0.000
336	A	337	LEU	0	0.090	0.028	37.647	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	338	SER	0	-0.041	-0.034	39.313	0.000	0.000	0.000	0.000	0.000	0.000
338	A	339	ALA	0	-0.007	-0.004	39.948	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	340	ILE	0	0.028	0.013	34.219	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	341	ILE	0	0.016	0.010	36.620	0.001	0.001	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.034	-0.024	38.655	0.000	0.000	0.000	0.000	0.000	0.000
342	A	343	GLU	-1	-0.814	-0.878	34.573	0.013	0.013	0.000	0.000	0.000	0.000
343	A	344	ALA	0	0.022	0.019	35.120	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.926	0.958	36.061	-0.024	-0.024	0.000	0.000	0.000	0.000
345	A	346	SER	0	-0.106	-0.057	38.435	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	347	ARG	1	0.839	0.904	30.748	-0.023	-0.023	0.000	0.000	0.000	0.000
347	A	348	LYS	1	0.847	0.924	35.377	-0.022	-0.022	0.000	0.000	0.000	0.000
348	A	349	LEU	0	-0.025	-0.004	31.087	0.004	0.004	0.000	0.000	0.000	0.000
349	A	350	GLU	-1	-0.769	-0.868	34.983	0.067	0.067	0.000	0.000	0.000	0.000
350	A	351	LEU	0	-0.021	-0.014	33.226	0.003	0.003	0.000	0.000	0.000	0.000
351	A	352	VAL	0	-0.004	-0.011	29.910	0.002	0.002	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.048	-0.012	30.869	0.000	0.000	0.000	0.000	0.000	0.000
353	A	354	ALA	0	0.013	0.011	27.326	0.005	0.005	0.000	0.000	0.000	0.000
354	A	355	ILE	0	-0.029	-0.033	29.076	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	356	ALA	0	0.033	0.017	25.822	0.007	0.007	0.000	0.000	0.000	0.000
356	A	357	ASP	-1	-0.807	-0.890	27.621	0.133	0.133	0.000	0.000	0.000	0.000
357	A	358	SER	0	-0.035	-0.067	27.681	0.004	0.004	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.948	-0.948	26.611	0.151	0.151	0.000	0.000	0.000	0.000
359	A	360	THR	0	-0.159	-0.076	22.335	0.027	0.027	0.000	0.000	0.000	0.000
360	A	361	SER	0	-0.023	-0.018	23.914	0.017	0.017	0.000	0.000	0.000	0.000
361	A	362	VAL	0	0.008	-0.010	24.037	-0.016	-0.016	0.000	0.000	0.000	0.000
362	A	363	THR	0	-0.026	0.002	27.046	0.000	0.000	0.000	0.000	0.000	0.000
363	A	364	TYR	0	-0.015	-0.045	24.448	-0.013	-0.013	0.000	0.000	0.000	0.000
364	A	365	TYR	0	-0.013	-0.017	31.299	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	366	LYS	1	0.891	0.941	33.897	-0.080	-0.080	0.000	0.000	0.000	0.000
366	A	367	VAL	0	-0.029	-0.013	35.696	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	368	ARG	1	0.863	0.936	38.373	-0.057	-0.057	0.000	0.000	0.000	0.000
368	A	369	ARG	1	0.857	0.920	41.283	-0.033	-0.033	0.000	0.000	0.000	0.000
369	A	370	VAL	0	0.021	0.013	44.117	0.001	0.001	0.000	0.000	0.000	0.000
370	A	371	ASP	-1	-0.865	-0.911	47.621	0.027	0.027	0.000	0.000	0.000	0.000
371	A	372	LEU	0	0.034	0.021	50.573	0.001	0.001	0.000	0.000	0.000	0.000
372	A	373	PRO	0	0.025	0.001	53.634	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	374	LYS	1	0.904	0.934	56.350	-0.023	-0.023	0.000	0.000	0.000	0.000
374	A	375	SER	0	-0.011	-0.012	54.047	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	376	GLU	-1	-0.777	-0.867	54.572	0.016	0.016	0.000	0.000	0.000	0.000
376	A	377	TYR	0	-0.025	-0.001	51.808	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	378	GLU	-1	-0.762	-0.828	45.245	0.028	0.028	0.000	0.000	0.000	0.000
378	A	379	TYR	0	-0.007	-0.031	47.436	0.001	0.001	0.000	0.000	0.000	0.000
379	A	380	TYR	0	-0.003	-0.024	42.230	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.762	-0.844	43.296	0.052	0.052	0.000	0.000	0.000	0.000
381	A	382	ILE	0	-0.020	-0.006	38.179	0.001	0.001	0.000	0.000	0.000	0.000
382	A	383	ASP	-1	-0.853	-0.907	38.281	0.071	0.071	0.000	0.000	0.000	0.000
383	A	384	TRP	0	0.022	0.002	33.010	0.001	0.001	0.000	0.000	0.000	0.000
384	A	385	MET	0	-0.050	-0.020	30.056	-0.006	-0.006	0.000	0.000	0.000	0.000
385	A	386	GLN	0	0.037	0.019	28.436	0.019	0.019	0.000	0.000	0.000	0.000
386	A	387	PRO	0	-0.001	0.018	26.231	-0.006	-0.006	0.000	0.000	0.000	0.000

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