FMO DATABASE

FMODB ID: LNNL9

Calculation Name: 3QQ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QQ5

Chain ID: A

ChEMBL ID:

UniProt ID: B9KBK7

Base Structure: X-ray

Registration Date: 2023-09-21

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	-6110794.194236
FMO2-HF: Nuclear repulsion	5958274.274172
FMO2-HF: Total energy	-152519.920064
FMO2-MP2: Total energy	-152961.13149

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:TYR)

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

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.
-5.018	-2.059	0.173	-1.506	-1.627	0.001

Interaction energy analysis for fragmet #1(A:-1:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.010

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	1	MET	0	-0.031	-0.005	3.153	-2.081	0.878	0.173	-1.506	-1.627	0.001
4	A	2	ARG	1	0.958	0.981	4.897	-2.028	-2.028	0.000	0.000	0.000	0.000
5	A	3	LEU	0	0.085	0.047	9.617	0.046	0.046	0.000	0.000	0.000	0.000
6	A	4	PRO	0	-0.064	-0.037	12.289	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	5	ASP	-1	-0.877	-0.936	11.363	0.907	0.907	0.000	0.000	0.000	0.000
8	A	6	ALA	0	-0.026	-0.033	10.840	0.004	0.004	0.000	0.000	0.000	0.000
9	A	7	GLY	0	0.034	0.016	9.970	-0.052	-0.052	0.000	0.000	0.000	0.000
10	A	8	PHE	0	-0.043	-0.024	10.964	-0.054	-0.054	0.000	0.000	0.000	0.000
11	A	9	ARG	1	0.889	0.974	9.680	-0.953	-0.953	0.000	0.000	0.000	0.000
12	A	10	ARG	1	0.909	0.950	13.101	-0.397	-0.397	0.000	0.000	0.000	0.000
13	A	11	TYR	0	-0.015	-0.020	15.218	0.023	0.023	0.000	0.000	0.000	0.000
14	A	12	ILE	0	0.026	0.012	17.332	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	13	VAL	0	0.023	0.022	20.223	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	14	VAL	0	-0.025	-0.017	22.484	0.001	0.001	0.000	0.000	0.000	0.000
17	A	15	ALA	0	0.013	-0.009	24.927	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.059	0.019	27.941	0.004	0.004	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.839	0.906	30.559	-0.043	-0.043	0.000	0.000	0.000	0.000
20	A	18	ARG	0	0.031	0.058	32.137	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	19	ASN	0	-0.011	-0.039	26.707	0.005	0.005	0.000	0.000	0.000	0.000
22	A	20	VAL	0	0.062	0.037	29.573	0.004	0.004	0.000	0.000	0.000	0.000
23	A	21	GLY	0	-0.014	-0.017	31.389	0.005	0.005	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.825	0.905	26.585	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	23	SER	0	0.040	0.013	25.357	0.014	0.014	0.000	0.000	0.000	0.000
26	A	24	SER	0	-0.054	-0.040	25.909	0.007	0.007	0.000	0.000	0.000	0.000
27	A	25	PHE	0	-0.018	-0.010	25.163	0.006	0.006	0.000	0.000	0.000	0.000
28	A	26	MET	0	0.013	0.035	19.920	0.018	0.018	0.000	0.000	0.000	0.000
29	A	27	ASN	0	-0.040	-0.012	21.783	0.021	0.021	0.000	0.000	0.000	0.000
30	A	28	ALA	0	0.040	0.011	22.550	0.014	0.014	0.000	0.000	0.000	0.000
31	A	29	LEU	0	-0.048	-0.019	23.816	0.010	0.010	0.000	0.000	0.000	0.000
32	A	30	VAL	0	0.002	0.001	19.598	0.013	0.013	0.000	0.000	0.000	0.000
33	A	31	GLY	0	-0.069	-0.046	19.087	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	45	THR	0	-0.072	-0.059	19.724	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	46	ASP	-1	-0.894	-0.941	20.775	-0.062	-0.062	0.000	0.000	0.000	0.000
36	A	47	PRO	0	-0.015	0.010	18.900	0.004	0.004	0.000	0.000	0.000	0.000
37	A	48	VAL	0	-0.024	-0.018	17.925	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	49	TYR	0	-0.004	-0.003	13.947	0.024	0.024	0.000	0.000	0.000	0.000
39	A	50	LYS	1	0.854	0.930	13.930	-0.137	-0.137	0.000	0.000	0.000	0.000
40	A	51	SER	0	-0.042	-0.047	12.032	0.065	0.065	0.000	0.000	0.000	0.000
41	A	52	MET	0	0.001	0.019	14.063	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	53	GLU	-1	-0.863	-0.920	15.094	0.465	0.465	0.000	0.000	0.000	0.000
43	A	54	LEU	0	0.042	0.028	17.276	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	55	HIS	0	-0.040	-0.004	20.452	0.039	0.039	0.000	0.000	0.000	0.000
45	A	56	PRO	0	0.026	0.014	22.907	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	57	ILE	0	0.022	0.005	20.452	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	58	GLY	0	0.026	0.022	17.493	0.029	0.029	0.000	0.000	0.000	0.000
48	A	59	PRO	0	-0.027	-0.010	12.728	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	60	VAL	0	0.006	-0.011	14.861	0.015	0.015	0.000	0.000	0.000	0.000
50	A	61	THR	0	-0.006	-0.005	12.387	0.063	0.063	0.000	0.000	0.000	0.000
51	A	62	LEU	0	0.007	0.022	15.326	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	63	VAL	0	-0.012	-0.008	17.565	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	64	ASP	-1	-0.822	-0.908	19.368	0.059	0.059	0.000	0.000	0.000	0.000
54	A	65	THR	0	-0.032	-0.054	22.539	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	66	PRO	0	0.028	0.026	22.699	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	67	GLY	0	0.033	0.007	24.696	0.000	0.000	0.000	0.000	0.000	0.000
57	A	68	LEU	0	-0.048	-0.024	25.890	0.000	0.000	0.000	0.000	0.000	0.000
58	A	69	ASP	-1	-0.757	-0.839	28.798	0.040	0.040	0.000	0.000	0.000	0.000
59	A	70	ASP	-1	-0.882	-0.904	30.598	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	71	VAL	0	-0.016	0.004	33.046	0.002	0.002	0.000	0.000	0.000	0.000
61	A	72	GLY	0	-0.021	-0.009	35.873	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	73	GLU	-1	-0.919	-0.970	38.753	0.003	0.003	0.000	0.000	0.000	0.000
63	A	74	LEU	0	-0.040	-0.020	42.286	0.001	0.001	0.000	0.000	0.000	0.000
64	A	75	GLY	0	0.014	0.011	39.734	0.003	0.003	0.000	0.000	0.000	0.000
65	A	76	ARG	1	0.787	0.859	38.183	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	77	LEU	0	0.023	0.010	30.406	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	78	ARG	1	0.795	0.867	33.077	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	79	VAL	0	0.086	0.022	32.139	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.794	-0.877	30.570	0.030	0.030	0.000	0.000	0.000	0.000
70	A	81	LYS	1	0.843	0.919	27.881	0.002	0.002	0.000	0.000	0.000	0.000
71	A	82	ALA	0	0.051	0.023	26.852	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	83	ARG	1	0.845	0.883	26.125	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	84	ARG	1	0.765	0.832	23.956	0.014	0.014	0.000	0.000	0.000	0.000
74	A	85	VAL	0	-0.026	-0.008	21.202	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	86	PHE	0	0.030	-0.020	21.567	0.017	0.017	0.000	0.000	0.000	0.000
76	A	87	TYR	0	0.054	0.038	19.010	0.020	0.020	0.000	0.000	0.000	0.000
77	A	88	ARG	1	0.817	0.888	13.425	-0.109	-0.109	0.000	0.000	0.000	0.000
78	A	89	ALA	0	-0.026	0.012	19.020	0.034	0.034	0.000	0.000	0.000	0.000
79	A	90	ASP	-1	-0.776	-0.866	18.549	0.333	0.333	0.000	0.000	0.000	0.000
80	A	91	CYS	0	-0.013	-0.002	21.640	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	92	GLY	0	0.072	0.015	23.398	0.005	0.005	0.000	0.000	0.000	0.000
82	A	93	ILE	0	-0.038	-0.020	25.403	0.000	0.000	0.000	0.000	0.000	0.000
83	A	94	LEU	0	-0.003	0.011	27.549	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	95	VAL	0	0.003	-0.001	28.180	0.001	0.001	0.000	0.000	0.000	0.000
85	A	96	THR	0	-0.057	-0.072	31.060	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	97	ASP	-1	-0.846	-0.883	34.559	0.036	0.036	0.000	0.000	0.000	0.000
87	A	98	SER	0	-0.042	-0.047	36.854	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	99	ALA	0	-0.012	-0.006	39.520	0.003	0.003	0.000	0.000	0.000	0.000
89	A	100	PRO	0	0.019	0.016	40.465	0.000	0.000	0.000	0.000	0.000	0.000
90	A	101	THR	0	-0.002	-0.002	39.471	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	102	PRO	0	0.062	0.016	39.785	0.003	0.003	0.000	0.000	0.000	0.000
92	A	103	TYR	0	-0.002	0.002	30.932	0.004	0.004	0.000	0.000	0.000	0.000
93	A	104	GLU	-1	-0.786	-0.842	35.297	0.057	0.057	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.804	-0.880	35.911	0.052	0.052	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.798	-0.852	35.230	0.036	0.036	0.000	0.000	0.000	0.000
96	A	107	VAL	0	-0.022	-0.014	31.037	0.002	0.002	0.000	0.000	0.000	0.000
97	A	108	VAL	0	0.005	0.019	32.241	0.006	0.006	0.000	0.000	0.000	0.000
98	A	109	ASN	0	-0.062	-0.046	34.439	0.004	0.004	0.000	0.000	0.000	0.000
99	A	110	LEU	0	0.001	0.003	29.967	0.001	0.001	0.000	0.000	0.000	0.000
100	A	111	PHE	0	-0.017	-0.022	27.409	0.005	0.005	0.000	0.000	0.000	0.000
101	A	112	LYS	1	0.794	0.885	30.881	-0.082	-0.082	0.000	0.000	0.000	0.000
102	A	113	GLU	-1	-0.836	-0.875	32.016	0.060	0.060	0.000	0.000	0.000	0.000
103	A	114	MET	0	-0.041	-0.013	26.180	0.000	0.000	0.000	0.000	0.000	0.000
104	A	115	GLU	-1	-0.818	-0.896	28.261	0.109	0.109	0.000	0.000	0.000	0.000
105	A	116	ILE	0	-0.067	0.001	24.829	0.015	0.015	0.000	0.000	0.000	0.000
106	A	117	PRO	0	0.017	0.017	26.404	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	118	PHE	0	-0.007	-0.008	27.479	0.005	0.005	0.000	0.000	0.000	0.000
108	A	119	VAL	0	0.030	0.019	28.960	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	120	VAL	0	-0.001	-0.001	30.620	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	121	VAL	0	-0.013	-0.001	29.706	0.004	0.004	0.000	0.000	0.000	0.000
111	A	122	VAL	0	-0.013	-0.006	32.779	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	123	ASN	0	0.030	-0.001	33.874	0.008	0.008	0.000	0.000	0.000	0.000
113	A	124	LYS	1	0.839	0.913	35.849	-0.065	-0.065	0.000	0.000	0.000	0.000
114	A	125	ILE	0	0.014	0.014	39.095	0.002	0.002	0.000	0.000	0.000	0.000
115	A	126	ASP	-1	-0.845	-0.922	41.002	0.059	0.059	0.000	0.000	0.000	0.000
116	A	127	VAL	0	-0.033	-0.022	43.914	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	128	LEU	0	-0.045	0.000	46.804	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	129	GLY	0	0.001	-0.008	46.919	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	130	GLU	-1	-0.862	-0.931	43.837	0.044	0.044	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.762	0.839	42.364	-0.063	-0.063	0.000	0.000	0.000	0.000
121	A	132	ALA	0	0.025	0.011	42.187	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.831	-0.915	38.762	0.079	0.079	0.000	0.000	0.000	0.000
123	A	134	GLU	-1	-0.790	-0.895	40.915	0.064	0.064	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.011	0.002	43.384	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	136	LYS	1	0.780	0.865	37.151	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	137	GLY	0	0.017	0.027	39.684	0.003	0.003	0.000	0.000	0.000	0.000
127	A	138	LEU	0	-0.071	-0.046	41.211	0.002	0.002	0.000	0.000	0.000	0.000
128	A	139	TYR	0	-0.061	-0.055	41.308	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	140	GLU	-1	-0.710	-0.852	37.111	0.060	0.060	0.000	0.000	0.000	0.000
130	A	141	SER	0	-0.043	-0.024	37.246	0.006	0.006	0.000	0.000	0.000	0.000
131	A	142	ARG	1	0.906	0.947	38.327	-0.069	-0.069	0.000	0.000	0.000	0.000
132	A	143	TYR	0	0.029	0.007	31.222	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	144	GLU	-1	-0.861	-0.912	35.366	0.104	0.104	0.000	0.000	0.000	0.000
134	A	145	ALA	0	0.008	0.011	34.313	0.003	0.003	0.000	0.000	0.000	0.000
135	A	146	LYS	1	0.799	0.900	35.656	-0.100	-0.100	0.000	0.000	0.000	0.000
136	A	147	VAL	0	0.024	0.006	31.919	0.005	0.005	0.000	0.000	0.000	0.000
137	A	148	LEU	0	-0.024	-0.007	34.866	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	149	LEU	0	0.028	0.009	30.057	0.006	0.006	0.000	0.000	0.000	0.000
139	A	150	VAL	0	-0.022	0.007	33.406	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	151	SER	0	0.052	0.015	31.773	0.006	0.006	0.000	0.000	0.000	0.000
141	A	152	ALA	0	-0.046	-0.023	32.604	0.001	0.001	0.000	0.000	0.000	0.000
142	A	153	LEU	0	-0.023	-0.019	29.240	0.002	0.002	0.000	0.000	0.000	0.000
143	A	154	GLN	0	-0.009	0.005	32.492	0.007	0.007	0.000	0.000	0.000	0.000
144	A	155	LYS	1	0.880	0.911	33.554	-0.114	-0.114	0.000	0.000	0.000	0.000
145	A	156	LYS	1	0.799	0.908	33.263	-0.101	-0.101	0.000	0.000	0.000	0.000
146	A	157	GLY	0	0.085	0.043	30.296	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	158	PHE	0	0.007	0.003	24.858	0.001	0.001	0.000	0.000	0.000	0.000
148	A	159	ASP	-1	-0.818	-0.911	26.286	0.162	0.162	0.000	0.000	0.000	0.000
149	A	160	ASP	-1	-0.864	-0.912	28.758	0.132	0.132	0.000	0.000	0.000	0.000
150	A	161	ILE	0	0.065	0.034	26.012	0.004	0.004	0.000	0.000	0.000	0.000
151	A	162	GLY	0	0.016	0.007	25.634	0.006	0.006	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.802	0.887	26.283	-0.160	-0.160	0.000	0.000	0.000	0.000
153	A	164	THR	0	0.077	0.032	28.957	0.008	0.008	0.000	0.000	0.000	0.000
154	A	165	ILE	0	0.009	0.003	24.262	0.000	0.000	0.000	0.000	0.000	0.000
155	A	166	SER	0	-0.069	-0.055	25.116	0.008	0.008	0.000	0.000	0.000	0.000
156	A	167	GLU	-1	-0.935	-0.964	26.374	0.148	0.148	0.000	0.000	0.000	0.000
157	A	168	ILE	0	-0.049	-0.010	28.282	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	169	LEU	0	-0.058	-0.034	22.708	0.002	0.002	0.000	0.000	0.000	0.000
159	A	170	PRO	0	-0.079	-0.055	24.119	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	171	GLY	0	0.059	0.048	26.227	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	172	ASP	-1	-0.893	-0.945	26.780	0.224	0.224	0.000	0.000	0.000	0.000
162	A	173	GLU	-1	-0.835	-0.896	25.006	0.217	0.217	0.000	0.000	0.000	0.000
163	A	174	GLU	-1	-0.959	-0.985	28.929	0.193	0.193	0.000	0.000	0.000	0.000
164	A	175	ILE	0	-0.025	0.010	30.249	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	176	PRO	0	0.069	0.034	31.901	0.010	0.010	0.000	0.000	0.000	0.000
166	A	177	TYR	0	-0.031	-0.021	29.491	0.008	0.008	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.018	-0.006	34.141	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	179	GLY	0	-0.042	-0.025	37.837	0.004	0.004	0.000	0.000	0.000	0.000
169	A	180	ASP	-1	-0.867	-0.952	40.451	0.089	0.089	0.000	0.000	0.000	0.000
170	A	181	LEU	0	-0.054	-0.031	40.752	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	182	ILE	0	-0.040	-0.009	42.797	0.000	0.000	0.000	0.000	0.000	0.000
172	A	183	ASP	-1	-0.802	-0.893	44.692	0.082	0.082	0.000	0.000	0.000	0.000
173	A	184	GLY	0	0.014	0.017	46.466	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	185	GLY	0	-0.125	-0.072	49.317	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	186	ASP	-1	-0.834	-0.916	47.480	0.071	0.071	0.000	0.000	0.000	0.000
176	A	187	LEU	0	-0.020	-0.017	45.500	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	188	VAL	0	-0.026	-0.001	45.768	0.003	0.003	0.000	0.000	0.000	0.000
178	A	189	ILE	0	0.017	0.016	40.524	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	190	LEU	0	0.014	0.003	42.699	0.002	0.002	0.000	0.000	0.000	0.000
180	A	191	VAL	0	-0.035	-0.023	36.856	0.004	0.004	0.000	0.000	0.000	0.000
181	A	192	VAL	0	0.002	0.006	39.796	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	193	PRO	0	-0.062	-0.027	36.318	0.001	0.001	0.000	0.000	0.000	0.000
183	A	194	ILE	0	0.019	0.003	32.651	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	195	ASP	-1	-0.841	-0.924	34.989	0.065	0.065	0.000	0.000	0.000	0.000
185	A	196	LEU	0	-0.076	-0.052	33.377	0.000	0.000	0.000	0.000	0.000	0.000
186	A	197	GLY	0	0.024	0.028	31.090	0.007	0.007	0.000	0.000	0.000	0.000
187	A	198	ALA	0	-0.051	-0.008	28.295	0.005	0.005	0.000	0.000	0.000	0.000
188	A	199	PRO	0	0.021	0.003	25.113	0.008	0.008	0.000	0.000	0.000	0.000
189	A	200	LYS	1	0.972	0.956	27.927	-0.080	-0.080	0.000	0.000	0.000	0.000
190	A	201	GLY	0	0.024	0.016	29.583	0.008	0.008	0.000	0.000	0.000	0.000
191	A	202	ARG	1	0.887	0.948	24.333	-0.184	-0.184	0.000	0.000	0.000	0.000
192	A	203	LEU	0	0.093	0.058	29.759	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	204	ILE	0	0.021	0.012	27.746	0.016	0.016	0.000	0.000	0.000	0.000
194	A	205	MET	0	0.009	-0.008	24.202	0.000	0.000	0.000	0.000	0.000	0.000
195	A	206	PRO	0	0.018	0.005	26.976	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	207	GLN	0	0.045	0.025	29.794	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	208	VAL	0	-0.009	-0.002	29.692	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	209	HIS	0	0.002	-0.006	25.704	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	210	ALA	0	0.014	0.018	31.351	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	211	ILE	0	-0.006	-0.006	34.699	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	212	ARG	1	0.762	0.845	31.842	-0.159	-0.159	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.773	-0.880	34.692	0.133	0.133	0.000	0.000	0.000	0.000
203	A	214	ALA	0	0.009	0.000	36.109	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	215	LEU	0	-0.022	-0.008	37.730	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	216	ASP	-1	-0.836	-0.878	35.227	0.141	0.141	0.000	0.000	0.000	0.000
206	A	217	ARG	1	0.789	0.884	36.323	-0.122	-0.122	0.000	0.000	0.000	0.000
207	A	218	GLU	-1	-0.945	-0.972	41.585	0.092	0.092	0.000	0.000	0.000	0.000
208	A	219	ALA	0	0.019	0.023	43.031	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	220	ILE	0	-0.055	-0.025	42.959	0.004	0.004	0.000	0.000	0.000	0.000
210	A	221	ALA	0	0.006	-0.001	39.792	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	222	LEU	0	-0.027	-0.012	41.829	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	223	VAL	0	-0.023	-0.017	38.009	0.000	0.000	0.000	0.000	0.000	0.000
213	A	224	VAL	0	0.002	-0.006	41.017	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	225	LYS	1	0.868	0.929	38.546	-0.064	-0.064	0.000	0.000	0.000	0.000
215	A	226	GLU	-1	-0.836	-0.945	42.527	0.040	0.040	0.000	0.000	0.000	0.000
216	A	227	ARG	1	0.851	0.910	44.408	-0.043	-0.043	0.000	0.000	0.000	0.000
217	A	228	GLU	-1	-0.841	-0.904	45.753	0.046	0.046	0.000	0.000	0.000	0.000
218	A	229	LEU	0	-0.008	0.002	46.397	0.001	0.001	0.000	0.000	0.000	0.000
219	A	230	ARG	1	0.830	0.904	48.220	-0.037	-0.037	0.000	0.000	0.000	0.000
220	A	231	TYR	0	0.040	0.017	51.280	0.000	0.000	0.000	0.000	0.000	0.000
221	A	232	VAL	0	-0.019	-0.008	47.662	0.000	0.000	0.000	0.000	0.000	0.000
222	A	233	MET	0	0.024	0.017	49.469	0.002	0.002	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.942	-0.969	52.133	0.035	0.035	0.000	0.000	0.000	0.000
224	A	235	ASN	0	-0.073	-0.049	54.566	0.000	0.000	0.000	0.000	0.000	0.000
225	A	236	ILE	0	-0.044	-0.001	51.084	0.000	0.000	0.000	0.000	0.000	0.000
226	A	237	GLY	0	0.014	0.008	54.142	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	238	MET	0	-0.039	-0.025	50.295	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	239	LYS	1	0.883	0.939	51.975	-0.044	-0.044	0.000	0.000	0.000	0.000
229	A	240	PRO	0	0.014	0.013	47.243	0.001	0.001	0.000	0.000	0.000	0.000
230	A	241	LYS	1	0.817	0.881	47.269	-0.062	-0.062	0.000	0.000	0.000	0.000
231	A	242	LEU	0	0.037	0.041	39.576	0.004	0.004	0.000	0.000	0.000	0.000
232	A	243	VAL	0	0.010	0.016	42.623	0.000	0.000	0.000	0.000	0.000	0.000
233	A	244	ILE	0	0.002	0.003	36.287	0.003	0.003	0.000	0.000	0.000	0.000
234	A	245	THR	0	0.012	0.010	37.994	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	246	ASP	-1	-0.948	-0.988	33.456	0.091	0.091	0.000	0.000	0.000	0.000
236	A	247	SER	0	0.044	0.012	34.244	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	248	GLN	0	0.037	0.003	35.478	0.001	0.001	0.000	0.000	0.000	0.000
238	A	249	VAL	0	0.013	0.010	38.314	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	250	ALA	0	0.047	0.014	39.461	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	251	MET	0	-0.036	0.009	41.211	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	252	LYN	0	0.016	0.019	43.834	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	253	VAL	0	0.029	0.002	42.857	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	254	ALA	0	0.009	0.004	45.037	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	255	SER	0	-0.088	-0.055	46.738	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	256	ASP	-1	-0.881	-0.927	49.065	0.037	0.037	0.000	0.000	0.000	0.000
246	A	257	VAL	0	0.017	0.042	47.621	0.002	0.002	0.000	0.000	0.000	0.000
247	A	258	PRO	0	-0.070	-0.026	48.404	0.003	0.003	0.000	0.000	0.000	0.000
248	A	259	GLU	-1	-0.936	-0.985	50.882	0.041	0.041	0.000	0.000	0.000	0.000
249	A	260	ASP	-1	-0.890	-0.949	50.126	0.042	0.042	0.000	0.000	0.000	0.000
250	A	261	VAL	0	-0.058	-0.027	50.363	0.001	0.001	0.000	0.000	0.000	0.000
251	A	262	GLU	-1	-0.812	-0.901	46.755	0.066	0.066	0.000	0.000	0.000	0.000
252	A	263	LEU	0	-0.039	0.001	44.266	0.000	0.000	0.000	0.000	0.000	0.000
253	A	264	THR	0	-0.025	-0.042	42.598	0.004	0.004	0.000	0.000	0.000	0.000
254	A	265	THR	0	0.022	-0.023	36.408	0.001	0.001	0.000	0.000	0.000	0.000
255	A	266	PHE	0	-0.046	-0.015	34.035	0.002	0.002	0.000	0.000	0.000	0.000
256	A	267	SER	0	0.077	0.017	32.594	0.006	0.006	0.000	0.000	0.000	0.000
257	A	268	ILE	0	-0.081	-0.027	29.679	0.012	0.012	0.000	0.000	0.000	0.000
258	A	269	VAL	0	0.054	0.023	29.845	0.008	0.008	0.000	0.000	0.000	0.000
259	A	270	GLU	-1	-0.690	-0.822	31.857	0.139	0.139	0.000	0.000	0.000	0.000
260	A	271	SER	0	-0.063	-0.056	27.208	0.011	0.011	0.000	0.000	0.000	0.000
261	A	272	ARG	1	0.776	0.880	25.779	-0.119	-0.119	0.000	0.000	0.000	0.000
262	A	273	TYR	0	0.009	0.019	28.656	0.000	0.000	0.000	0.000	0.000	0.000
263	A	274	ARG	1	0.822	0.895	27.064	-0.169	-0.169	0.000	0.000	0.000	0.000
264	A	275	GLY	0	-0.045	-0.027	25.468	0.020	0.020	0.000	0.000	0.000	0.000
265	A	276	ASP	-1	-0.790	-0.895	26.191	0.117	0.117	0.000	0.000	0.000	0.000
266	A	277	LEU	0	0.043	0.010	28.907	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	278	ALA	0	0.026	0.029	31.299	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	279	TYR	0	0.027	-0.020	27.357	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	280	PHE	0	-0.001	0.000	24.797	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	281	VAL	0	0.026	0.004	30.313	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	282	GLU	-1	-0.883	-0.924	33.576	0.058	0.058	0.000	0.000	0.000	0.000
272	A	283	SER	0	0.012	-0.012	30.483	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	284	VAL	0	-0.087	-0.030	32.328	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	285	ARG	1	0.922	0.956	33.466	-0.057	-0.057	0.000	0.000	0.000	0.000
275	A	286	LYS	1	0.864	0.937	33.286	-0.051	-0.051	0.000	0.000	0.000	0.000
276	A	287	ILE	0	-0.019	-0.005	32.757	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	288	GLU	-1	-0.806	-0.860	35.641	0.021	0.021	0.000	0.000	0.000	0.000
278	A	289	GLU	-1	-0.978	-0.982	36.908	0.025	0.025	0.000	0.000	0.000	0.000
279	A	290	LEU	0	-0.064	-0.029	32.591	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	291	GLU	-1	-0.870	-0.923	36.646	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	292	ASP	-1	-0.896	-0.970	36.765	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	293	GLY	0	0.008	0.000	35.578	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	294	ASP	-1	-0.790	-0.853	32.902	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	295	THR	0	0.010	0.007	27.696	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	296	VAL	0	0.002	0.002	27.510	0.009	0.009	0.000	0.000	0.000	0.000
286	A	297	VAL	0	0.033	0.015	21.440	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	298	ILE	0	-0.033	-0.014	22.435	0.016	0.016	0.000	0.000	0.000	0.000
288	A	299	MET	0	0.007	0.014	16.271	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	300	GLU	-1	-0.713	-0.817	17.253	-0.034	-0.034	0.000	0.000	0.000	0.000
290	A	301	GLY	0	0.024	0.008	14.773	0.021	0.021	0.000	0.000	0.000	0.000
291	A	302	CYS	0	-0.044	-0.016	10.726	-0.052	-0.052	0.000	0.000	0.000	0.000
292	A	303	THR	0	0.010	-0.011	13.369	0.054	0.054	0.000	0.000	0.000	0.000
293	A	304	HIS	0	-0.015	-0.005	14.965	-0.072	-0.072	0.000	0.000	0.000	0.000
294	A	305	ARG	1	0.849	0.916	17.445	0.068	0.068	0.000	0.000	0.000	0.000
295	A	306	PRO	0	-0.014	-0.007	21.014	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	307	LEU	0	0.034	0.016	24.052	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	308	THR	0	0.010	0.013	26.210	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	309	GLU	-1	-0.801	-0.886	27.853	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	310	ASP	-1	-0.791	-0.902	23.733	0.027	0.027	0.000	0.000	0.000	0.000
300	A	311	ILE	0	-0.004	-0.004	25.662	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	312	GLY	0	0.026	0.015	23.748	0.001	0.001	0.000	0.000	0.000	0.000
302	A	313	ARG	1	0.840	0.873	18.869	0.082	0.082	0.000	0.000	0.000	0.000
303	A	314	VAL	0	-0.027	-0.003	25.437	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	315	LYS	1	0.807	0.902	29.148	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	316	ILE	0	0.025	0.020	26.686	0.001	0.001	0.000	0.000	0.000	0.000
306	A	317	PRO	0	0.008	0.005	27.817	0.001	0.001	0.000	0.000	0.000	0.000
307	A	318	ARG	1	0.867	0.918	30.574	0.008	0.008	0.000	0.000	0.000	0.000
308	A	319	TRP	0	-0.034	-0.041	32.258	0.002	0.002	0.000	0.000	0.000	0.000
309	A	320	LEU	0	0.046	0.030	30.964	0.002	0.002	0.000	0.000	0.000	0.000
310	A	321	VAL	0	0.008	0.013	33.814	0.000	0.000	0.000	0.000	0.000	0.000
311	A	322	ASN	0	-0.088	-0.042	36.242	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	323	HIS	0	-0.089	-0.062	37.474	0.000	0.000	0.000	0.000	0.000	0.000
313	A	324	THR	0	-0.039	-0.022	36.897	0.001	0.001	0.000	0.000	0.000	0.000
314	A	325	GLY	0	0.061	0.049	39.124	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	326	ALA	0	-0.027	-0.018	38.043	0.000	0.000	0.000	0.000	0.000	0.000
316	A	327	GLN	0	-0.042	-0.041	36.542	0.001	0.001	0.000	0.000	0.000	0.000
317	A	328	LEU	0	0.005	0.029	32.002	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	329	ASN	0	-0.057	-0.036	29.464	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	330	PHE	0	0.004	0.000	26.643	0.004	0.004	0.000	0.000	0.000	0.000
320	A	331	LYS	1	0.847	0.893	20.263	0.097	0.097	0.000	0.000	0.000	0.000
321	A	332	VAL	0	-0.045	-0.015	19.782	0.013	0.013	0.000	0.000	0.000	0.000
322	A	333	ILE	0	0.004	0.012	15.661	-0.021	-0.021	0.000	0.000	0.000	0.000
323	A	334	ALA	0	-0.048	-0.022	14.045	0.035	0.035	0.000	0.000	0.000	0.000
324	A	335	GLY	0	0.010	-0.009	10.501	-0.058	-0.058	0.000	0.000	0.000	0.000
325	A	336	LYS	1	0.880	0.926	6.439	-1.256	-1.256	0.000	0.000	0.000	0.000
326	A	337	ASP	-1	-0.889	-0.926	8.471	0.737	0.737	0.000	0.000	0.000	0.000
327	A	338	PHE	0	0.010	-0.006	11.470	-0.040	-0.040	0.000	0.000	0.000	0.000
328	A	339	PRO	0	0.015	0.010	14.066	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	340	ASP	-1	-0.818	-0.895	14.156	0.007	0.007	0.000	0.000	0.000	0.000
330	A	341	LEU	0	-0.012	-0.016	16.923	-0.015	-0.015	0.000	0.000	0.000	0.000
331	A	342	GLU	-1	-0.946	-0.970	20.146	-0.103	-0.103	0.000	0.000	0.000	0.000
332	A	343	GLU	-1	-0.773	-0.857	17.634	-0.111	-0.111	0.000	0.000	0.000	0.000
333	A	344	ILE	0	-0.080	-0.053	19.919	0.007	0.007	0.000	0.000	0.000	0.000
334	A	345	GLU	-1	-0.771	-0.841	22.626	0.000	0.000	0.000	0.000	0.000	0.000
335	A	346	ASN	0	-0.048	-0.029	25.486	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	347	ALA	0	-0.028	0.005	25.600	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	348	LYS	1	0.811	0.882	27.707	0.004	0.004	0.000	0.000	0.000	0.000
338	A	349	LEU	0	-0.028	-0.014	28.606	0.008	0.008	0.000	0.000	0.000	0.000
339	A	350	ILE	0	-0.003	0.009	22.227	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	351	ILE	0	-0.005	-0.001	24.421	0.011	0.011	0.000	0.000	0.000	0.000
341	A	352	HIS	0	0.037	0.001	17.598	0.001	0.001	0.000	0.000	0.000	0.000
342	A	353	CYS	0	-0.067	-0.013	16.373	0.023	0.023	0.000	0.000	0.000	0.000
343	A	354	GLY	0	-0.011	-0.005	20.673	0.018	0.018	0.000	0.000	0.000	0.000
344	A	355	GLY	0	0.006	-0.011	21.067	0.019	0.019	0.000	0.000	0.000	0.000
345	A	357	ILE	0	-0.017	-0.005	14.992	0.062	0.062	0.000	0.000	0.000	0.000
346	A	358	LEU	0	0.035	0.020	18.107	-0.027	-0.027	0.000	0.000	0.000	0.000
347	A	359	ASN	0	-0.018	0.001	17.622	-0.055	-0.055	0.000	0.000	0.000	0.000
348	A	360	ARG	1	0.937	0.956	20.125	-0.183	-0.183	0.000	0.000	0.000	0.000
349	A	361	SER	0	0.055	0.009	21.182	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	362	ALA	0	-0.074	-0.036	16.456	0.001	0.001	0.000	0.000	0.000	0.000
351	A	363	MET	0	-0.019	0.000	18.313	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	364	MET	0	-0.008	-0.004	20.711	-0.023	-0.023	0.000	0.000	0.000	0.000
353	A	365	ARG	1	0.806	0.896	14.536	-0.434	-0.434	0.000	0.000	0.000	0.000
354	A	366	ARG	1	0.845	0.897	13.510	-0.323	-0.323	0.000	0.000	0.000	0.000
355	A	367	VAL	0	0.005	0.001	20.300	-0.023	-0.023	0.000	0.000	0.000	0.000
356	A	368	ARG	1	0.865	0.928	23.318	-0.212	-0.212	0.000	0.000	0.000	0.000
357	A	369	MET	0	-0.048	-0.015	16.996	-0.015	-0.015	0.000	0.000	0.000	0.000
358	A	370	ALA	0	0.012	0.003	22.541	-0.016	-0.016	0.000	0.000	0.000	0.000
359	A	371	LYS	1	0.884	0.950	24.573	-0.123	-0.123	0.000	0.000	0.000	0.000
360	A	372	ARG	1	0.731	0.851	22.795	-0.154	-0.154	0.000	0.000	0.000	0.000
361	A	373	LEU	0	-0.047	-0.022	22.507	-0.008	-0.008	0.000	0.000	0.000	0.000
362	A	374	GLY	0	0.006	0.013	27.114	-0.009	-0.009	0.000	0.000	0.000	0.000
363	A	375	ILE	0	0.001	0.014	24.640	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	376	PRO	0	0.002	0.032	27.679	0.012	0.012	0.000	0.000	0.000	0.000
365	A	377	MET	0	0.016	0.001	21.709	0.004	0.004	0.000	0.000	0.000	0.000
366	A	378	THR	0	0.028	0.001	26.815	0.008	0.008	0.000	0.000	0.000	0.000
367	A	379	ASN	0	0.023	0.030	24.980	0.005	0.005	0.000	0.000	0.000	0.000
368	A	380	TYR	0	0.046	0.012	21.961	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	381	GLY	0	-0.024	-0.006	26.894	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	382	VAL	0	0.026	-0.001	29.331	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	383	THR	0	0.043	0.014	29.075	-0.008	-0.008	0.000	0.000	0.000	0.000
372	A	384	ILE	0	-0.021	-0.018	29.290	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	385	SER	0	-0.020	-0.006	32.825	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	386	TYR	0	-0.012	-0.056	34.528	0.000	0.000	0.000	0.000	0.000	0.000
375	A	387	LEU	0	0.016	0.027	33.461	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	388	HIS	1	0.761	0.863	36.846	-0.041	-0.041	0.000	0.000	0.000	0.000
377	A	389	GLY	0	0.071	0.038	38.935	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	390	VAL	0	-0.045	0.000	35.327	0.002	0.002	0.000	0.000	0.000	0.000
379	A	391	LEU	0	-0.013	-0.015	38.614	0.003	0.003	0.000	0.000	0.000	0.000
380	A	392	GLU	-1	-0.744	-0.847	41.915	0.059	0.059	0.000	0.000	0.000	0.000
381	A	393	ARG	1	0.874	0.980	37.154	-0.069	-0.069	0.000	0.000	0.000	0.000
382	A	394	ALA	0	-0.025	-0.043	39.678	0.005	0.005	0.000	0.000	0.000	0.000
383	A	395	ILE	0	0.030	0.019	40.038	0.004	0.004	0.000	0.000	0.000	0.000
384	A	396	ARG	1	0.830	0.912	35.241	-0.099	-0.099	0.000	0.000	0.000	0.000
385	A	397	PRO	0	-0.059	-0.017	40.010	0.002	0.002	0.000	0.000	0.000	0.000
386	A	398	PHE	0	0.022	0.017	37.126	-0.003	-0.003	0.000	0.000	0.000	0.000

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