FMO DATABASE

FMODB ID: ZNVNN

Calculation Name: 1WU2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WU2

Chain ID: A

ChEMBL ID:

UniProt ID: O59354

Base Structure: X-ray

Registration Date: 2023-09-27

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	383
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5486967.934561
FMO2-HF: Nuclear repulsion	5339522.47581
FMO2-HF: Total energy	-147445.458751
FMO2-MP2: Total energy	-147882.167317

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:6:LYS)

Summations of interaction energy for fragment #1(A:6:LYS)

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.
-125.573	-120.408	0.722	-2.59	-3.298	-0.022

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.949 / q_NPA : 0.959

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	8	VAL	0	0.031	0.024	2.798	-19.797	-15.566	0.599	-2.307	-2.524	-0.020
4	A	9	PRO	0	0.000	-0.012	2.745	8.103	8.853	0.124	-0.209	-0.665	-0.002
5	A	10	TYR	0	0.000	-0.008	5.923	1.786	1.786	0.000	0.000	0.000	0.000
6	A	11	ARG	1	0.953	0.966	9.324	22.864	22.864	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.921	-0.957	4.097	-58.490	-58.306	-0.001	-0.074	-0.109	0.000
8	A	13	ALA	0	0.014	-0.002	8.015	1.845	1.845	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.031	-0.011	9.481	2.312	2.312	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.886	0.945	11.364	23.086	23.086	0.000	0.000	0.000	0.000
11	A	16	LEU	0	0.005	0.005	8.192	1.540	1.540	0.000	0.000	0.000	0.000
12	A	17	LEU	0	-0.003	0.008	12.379	1.442	1.442	0.000	0.000	0.000	0.000
13	A	18	LEU	0	-0.005	-0.012	14.951	1.378	1.378	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.919	-0.958	15.328	-18.554	-18.554	0.000	0.000	0.000	0.000
15	A	20	ASP	-1	-0.837	-0.881	16.863	-16.066	-16.066	0.000	0.000	0.000	0.000
16	A	21	ILE	0	-0.045	-0.001	18.723	1.087	1.087	0.000	0.000	0.000	0.000
17	A	22	ASN	0	0.002	-0.004	21.390	-0.321	-0.321	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.826	-0.878	24.607	-10.584	-10.584	0.000	0.000	0.000	0.000
19	A	24	ILE	0	0.022	0.008	27.513	0.144	0.144	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.958	-0.985	30.297	-9.690	-9.690	0.000	0.000	0.000	0.000
21	A	26	ASP	-1	-0.920	-0.949	33.371	-8.764	-8.764	0.000	0.000	0.000	0.000
22	A	27	THR	0	-0.053	-0.038	35.658	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.834	-0.923	38.343	-7.917	-7.917	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.929	0.967	41.481	6.904	6.904	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.034	0.023	41.804	0.136	0.136	0.000	0.000	0.000	0.000
26	A	31	PRO	0	-0.035	-0.030	44.741	0.087	0.087	0.000	0.000	0.000	0.000
27	A	32	LEU	0	0.056	0.013	46.236	-0.094	-0.094	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.883	0.943	46.703	6.321	6.321	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.941	-0.971	44.433	-7.007	-7.007	0.000	0.000	0.000	0.000
30	A	35	ALA	0	-0.008	0.010	42.439	-0.170	-0.170	0.000	0.000	0.000	0.000
31	A	36	VAL	0	-0.006	-0.009	40.705	-0.170	-0.170	0.000	0.000	0.000	0.000
32	A	37	GLY	0	-0.002	0.006	37.153	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.838	0.940	35.878	8.056	8.056	0.000	0.000	0.000	0.000
34	A	39	VAL	0	0.032	0.018	32.106	0.076	0.076	0.000	0.000	0.000	0.000
35	A	40	LEU	0	-0.022	-0.003	35.347	0.097	0.097	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.002	-0.005	35.502	-0.269	-0.269	0.000	0.000	0.000	0.000
37	A	42	GLU	-1	-0.966	-0.989	36.174	-7.977	-7.977	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.869	-0.938	37.941	-8.501	-8.501	0.000	0.000	0.000	0.000
39	A	44	ILE	0	-0.034	-0.014	39.899	0.176	0.176	0.000	0.000	0.000	0.000
40	A	45	VAL	0	0.022	0.003	43.324	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.010	0.005	46.014	0.123	0.123	0.000	0.000	0.000	0.000
42	A	47	GLU	-1	-0.887	-0.957	49.428	-6.270	-6.270	0.000	0.000	0.000	0.000
43	A	48	PHE	0	-0.035	-0.026	52.572	0.184	0.184	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.842	-0.898	53.292	-5.959	-5.959	0.000	0.000	0.000	0.000
45	A	50	ILE	0	-0.057	-0.001	52.427	0.130	0.130	0.000	0.000	0.000	0.000
46	A	51	PRO	0	0.037	-0.006	54.723	-0.070	-0.070	0.000	0.000	0.000	0.000
47	A	52	PRO	0	0.031	-0.005	58.044	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	53	PHE	0	-0.076	-0.041	59.757	0.062	0.062	0.000	0.000	0.000	0.000
49	A	54	ASP	-1	-0.796	-0.891	61.636	-5.295	-5.295	0.000	0.000	0.000	0.000
50	A	55	ARG	1	0.868	0.939	61.310	5.286	5.286	0.000	0.000	0.000	0.000
51	A	56	ALA	0	0.043	0.029	64.105	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	57	ALA	0	-0.024	-0.017	62.519	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.021	-0.014	64.281	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.833	-0.897	67.518	-4.583	-4.583	0.000	0.000	0.000	0.000
55	A	60	GLY	0	0.006	-0.014	71.242	0.006	0.006	0.000	0.000	0.000	0.000
56	A	61	TYR	0	-0.025	-0.008	72.731	0.059	0.059	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.022	0.012	71.445	-0.051	-0.051	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.017	-0.004	71.609	0.082	0.082	0.000	0.000	0.000	0.000
59	A	64	ARG	1	0.943	0.978	71.353	4.385	4.385	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.024	0.009	67.947	0.043	0.043	0.000	0.000	0.000	0.000
61	A	66	GLU	-1	-0.873	-0.947	68.258	-4.719	-4.719	0.000	0.000	0.000	0.000
62	A	67	ASP	-1	-0.837	-0.924	71.480	-4.263	-4.263	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.029	-0.018	71.997	0.046	0.046	0.000	0.000	0.000	0.000
64	A	69	PHE	0	0.003	0.000	67.603	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	70	GLN	0	-0.031	-0.011	72.322	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	71	ALA	0	0.035	0.032	74.352	0.080	0.080	0.000	0.000	0.000	0.000
67	A	72	ARG	1	0.896	0.938	74.595	4.170	4.170	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.917	-0.963	76.753	-4.114	-4.114	0.000	0.000	0.000	0.000
69	A	74	TYR	0	0.001	-0.002	78.709	0.054	0.054	0.000	0.000	0.000	0.000
70	A	75	ASN	0	-0.096	-0.059	79.094	0.083	0.083	0.000	0.000	0.000	0.000
71	A	76	PRO	0	0.039	0.023	79.682	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	77	ILE	0	-0.008	0.022	77.632	0.044	0.044	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.883	-0.937	80.022	-3.812	-3.812	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.028	-0.007	76.371	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	80	THR	0	-0.052	-0.044	80.995	0.064	0.064	0.000	0.000	0.000	0.000
76	A	81	VAL	0	-0.019	-0.018	80.161	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	82	ILE	0	-0.030	-0.005	79.262	0.052	0.052	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.783	-0.905	78.595	-4.130	-4.130	0.000	0.000	0.000	0.000
79	A	84	GLU	-1	-0.933	-0.983	78.801	-4.042	-4.042	0.000	0.000	0.000	0.000
80	A	85	VAL	0	-0.032	0.000	74.351	0.036	0.036	0.000	0.000	0.000	0.000
81	A	86	PRO	0	-0.007	-0.005	76.454	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	87	ALA	0	0.048	0.007	73.932	-0.058	-0.058	0.000	0.000	0.000	0.000
83	A	88	GLY	0	-0.029	-0.004	71.461	0.021	0.021	0.000	0.000	0.000	0.000
84	A	89	ASN	0	-0.027	0.002	72.536	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	90	VAL	0	-0.045	-0.038	71.310	-0.071	-0.071	0.000	0.000	0.000	0.000
86	A	91	ALA	0	0.000	0.000	73.743	0.058	0.058	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.870	0.937	75.758	4.058	4.058	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.889	-0.938	78.584	-3.959	-3.959	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.990	-0.994	75.864	-4.354	-4.354	0.000	0.000	0.000	0.000
90	A	95	VAL	0	-0.020	-0.005	74.202	0.057	0.057	0.000	0.000	0.000	0.000
91	A	96	THR	0	-0.014	-0.027	75.540	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	97	THR	0	0.006	-0.014	77.240	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	98	GLY	0	0.000	0.009	78.266	0.062	0.062	0.000	0.000	0.000	0.000
94	A	99	LYS	1	0.862	0.947	78.501	3.987	3.987	0.000	0.000	0.000	0.000
95	A	100	ALA	0	0.027	0.009	76.511	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	101	ILE	0	-0.011	0.009	75.410	0.052	0.052	0.000	0.000	0.000	0.000
97	A	102	LYS	1	0.918	0.975	75.044	4.153	4.153	0.000	0.000	0.000	0.000
98	A	103	VAL	0	-0.025	-0.013	70.782	0.012	0.012	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.025	0.007	71.746	0.015	0.015	0.000	0.000	0.000	0.000
100	A	105	THR	0	0.039	0.000	65.584	-0.059	-0.059	0.000	0.000	0.000	0.000
101	A	106	GLY	0	-0.061	-0.027	65.452	0.016	0.016	0.000	0.000	0.000	0.000
102	A	107	THR	0	-0.036	-0.033	66.525	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	108	ARG	1	0.945	0.974	66.716	4.699	4.699	0.000	0.000	0.000	0.000
104	A	109	ILE	0	-0.005	0.011	66.041	0.091	0.091	0.000	0.000	0.000	0.000
105	A	110	PRO	0	0.004	0.002	68.688	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	111	LYS	1	1.011	1.001	70.814	4.405	4.405	0.000	0.000	0.000	0.000
107	A	112	GLY	0	0.014	0.008	71.192	0.067	0.067	0.000	0.000	0.000	0.000
108	A	113	ALA	0	-0.045	-0.016	70.656	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.014	0.004	66.183	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	115	ALA	0	0.028	0.007	66.085	-0.089	-0.089	0.000	0.000	0.000	0.000
111	A	116	VAL	0	0.027	0.018	67.502	0.088	0.088	0.000	0.000	0.000	0.000
112	A	117	ILE	0	-0.024	0.009	68.366	-0.068	-0.068	0.000	0.000	0.000	0.000
113	A	118	MET	0	0.026	0.000	68.268	0.022	0.022	0.000	0.000	0.000	0.000
114	A	119	GLN	0	0.079	0.017	71.182	0.069	0.069	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.915	-0.955	71.941	-4.431	-4.431	0.000	0.000	0.000	0.000
116	A	121	MET	0	-0.106	-0.038	70.722	0.014	0.014	0.000	0.000	0.000	0.000
117	A	122	VAL	0	-0.005	0.006	74.201	0.011	0.011	0.000	0.000	0.000	0.000
118	A	123	LYS	1	0.938	0.976	77.387	3.966	3.966	0.000	0.000	0.000	0.000
119	A	124	ARG	1	0.932	0.961	80.698	3.956	3.956	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.963	-0.963	82.802	-3.669	-3.669	0.000	0.000	0.000	0.000
121	A	126	GLY	0	0.022	0.009	86.379	0.020	0.020	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.902	-0.961	85.596	-3.785	-3.785	0.000	0.000	0.000	0.000
123	A	128	LYS	1	0.869	0.946	83.968	3.707	3.707	0.000	0.000	0.000	0.000
124	A	129	ILE	0	-0.044	-0.015	77.308	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	130	TYR	0	-0.021	-0.020	80.361	0.000	0.000	0.000	0.000	0.000	0.000
126	A	131	VAL	0	0.021	0.016	73.949	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	132	LEU	0	0.022	-0.003	76.028	0.016	0.016	0.000	0.000	0.000	0.000
128	A	133	ARG	1	0.902	0.939	71.110	4.399	4.399	0.000	0.000	0.000	0.000
129	A	134	PRO	0	-0.009	0.005	69.270	0.007	0.007	0.000	0.000	0.000	0.000
130	A	135	VAL	0	-0.018	0.011	68.216	-0.058	-0.058	0.000	0.000	0.000	0.000
131	A	136	ALA	0	0.015	0.005	63.471	0.010	0.010	0.000	0.000	0.000	0.000
132	A	137	PRO	0	0.012	-0.026	63.559	0.028	0.028	0.000	0.000	0.000	0.000
133	A	138	GLY	0	0.024	0.010	62.056	-0.089	-0.089	0.000	0.000	0.000	0.000
134	A	139	GLN	0	-0.023	0.002	62.204	-0.086	-0.086	0.000	0.000	0.000	0.000
135	A	140	ASN	0	-0.048	-0.043	63.184	0.005	0.005	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.011	0.004	61.811	0.082	0.082	0.000	0.000	0.000	0.000
137	A	142	ALA	0	0.013	0.036	59.348	-0.075	-0.075	0.000	0.000	0.000	0.000
138	A	143	PHE	0	0.006	-0.008	57.803	0.074	0.074	0.000	0.000	0.000	0.000
139	A	144	THR	0	-0.027	-0.024	57.452	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	145	GLY	0	-0.023	-0.019	54.458	-0.057	-0.057	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-0.999	-0.995	52.787	-5.850	-5.850	0.000	0.000	0.000	0.000
142	A	147	ASP	-1	-0.982	-0.971	50.693	-6.454	-6.454	0.000	0.000	0.000	0.000
143	A	148	VAL	0	0.015	0.003	48.137	-0.166	-0.166	0.000	0.000	0.000	0.000
144	A	149	LYS	1	0.965	0.984	50.136	6.409	6.409	0.000	0.000	0.000	0.000
145	A	150	LYS	1	0.795	0.896	50.498	5.858	5.858	0.000	0.000	0.000	0.000
146	A	151	GLY	0	-0.015	-0.012	49.327	0.007	0.007	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.918	-0.953	46.023	-6.888	-6.888	0.000	0.000	0.000	0.000
148	A	153	VAL	0	-0.039	-0.033	40.342	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	154	VAL	0	0.030	0.013	43.787	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.059	-0.029	40.524	-0.090	-0.090	0.000	0.000	0.000	0.000
151	A	156	ARG	1	0.962	0.989	35.998	8.283	8.283	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.917	0.955	31.421	10.031	10.031	0.000	0.000	0.000	0.000
153	A	158	GLY	0	0.044	0.031	32.344	-0.190	-0.190	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.094	-0.063	32.959	-0.184	-0.184	0.000	0.000	0.000	0.000
155	A	160	ILE	0	0.000	0.010	31.222	0.075	0.075	0.000	0.000	0.000	0.000
156	A	161	LEU	0	-0.019	-0.001	35.697	0.159	0.159	0.000	0.000	0.000	0.000
157	A	162	ARG	1	0.933	0.963	38.764	8.181	8.181	0.000	0.000	0.000	0.000
158	A	163	PRO	0	0.021	-0.010	41.374	0.111	0.111	0.000	0.000	0.000	0.000
159	A	164	GLN	0	0.023	0.006	42.878	0.129	0.129	0.000	0.000	0.000	0.000
160	A	165	ASP	-1	-0.757	-0.885	40.372	-7.840	-7.840	0.000	0.000	0.000	0.000
161	A	166	VAL	0	-0.011	-0.013	43.818	0.101	0.101	0.000	0.000	0.000	0.000
162	A	167	ALA	0	-0.035	-0.016	45.974	0.150	0.150	0.000	0.000	0.000	0.000
163	A	168	MET	0	0.068	0.043	46.315	0.163	0.163	0.000	0.000	0.000	0.000
164	A	169	LEU	0	0.014	0.007	43.648	0.100	0.100	0.000	0.000	0.000	0.000
165	A	170	LYS	1	0.920	0.953	47.960	6.044	6.044	0.000	0.000	0.000	0.000
166	A	171	ALA	0	-0.030	-0.005	51.127	0.146	0.146	0.000	0.000	0.000	0.000
167	A	172	LEU	0	-0.002	0.009	47.508	0.101	0.101	0.000	0.000	0.000	0.000
168	A	173	GLY	0	-0.017	0.006	51.629	0.044	0.044	0.000	0.000	0.000	0.000
169	A	174	ILE	0	-0.020	-0.002	46.688	0.029	0.029	0.000	0.000	0.000	0.000
170	A	175	LYS	1	0.932	0.953	49.999	5.779	5.779	0.000	0.000	0.000	0.000
171	A	176	LYS	1	0.900	0.931	47.323	6.667	6.667	0.000	0.000	0.000	0.000
172	A	177	VAL	0	0.046	0.036	42.533	0.058	0.058	0.000	0.000	0.000	0.000
173	A	178	PRO	0	0.005	0.006	41.059	-0.040	-0.040	0.000	0.000	0.000	0.000
174	A	179	VAL	0	-0.016	-0.013	37.893	-0.097	-0.097	0.000	0.000	0.000	0.000
175	A	180	LYS	1	0.854	0.910	31.848	10.052	10.052	0.000	0.000	0.000	0.000
176	A	181	VAL	0	-0.016	0.000	34.936	0.127	0.127	0.000	0.000	0.000	0.000
177	A	182	LYS	1	0.925	0.967	33.300	8.599	8.599	0.000	0.000	0.000	0.000
178	A	183	PRO	0	0.025	0.004	28.743	0.112	0.112	0.000	0.000	0.000	0.000
179	A	184	LYS	1	0.971	1.006	30.760	9.329	9.329	0.000	0.000	0.000	0.000
180	A	185	VAL	0	-0.012	-0.003	25.772	-0.282	-0.282	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.052	0.041	27.187	0.326	0.326	0.000	0.000	0.000	0.000
182	A	187	ILE	0	-0.036	-0.027	25.820	-0.544	-0.544	0.000	0.000	0.000	0.000
183	A	188	ILE	0	0.039	0.018	23.883	0.419	0.419	0.000	0.000	0.000	0.000
184	A	189	ILE	0	0.003	-0.012	24.087	-0.590	-0.590	0.000	0.000	0.000	0.000
185	A	190	THR	0	0.019	0.009	21.662	0.361	0.361	0.000	0.000	0.000	0.000
186	A	191	GLY	0	0.069	0.032	23.881	-0.326	-0.326	0.000	0.000	0.000	0.000
187	A	192	SER	0	-0.049	-0.031	25.352	0.369	0.369	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.974	-0.980	24.188	-10.774	-10.774	0.000	0.000	0.000	0.000
189	A	194	LEU	0	-0.055	-0.023	25.365	0.245	0.245	0.000	0.000	0.000	0.000
190	A	195	ILE	0	0.013	0.009	29.519	0.213	0.213	0.000	0.000	0.000	0.000
191	A	196	GLU	-1	-0.923	-0.966	33.164	-7.991	-7.991	0.000	0.000	0.000	0.000
192	A	197	GLU	-1	-0.912	-0.962	35.225	-7.256	-7.256	0.000	0.000	0.000	0.000
193	A	198	PRO	0	-0.086	-0.035	37.121	-0.067	-0.067	0.000	0.000	0.000	0.000
194	A	199	SER	0	0.019	0.000	38.066	0.201	0.201	0.000	0.000	0.000	0.000
195	A	200	GLU	-1	-0.911	-0.974	39.442	-6.767	-6.767	0.000	0.000	0.000	0.000
196	A	201	GLU	-1	-0.987	-0.994	40.445	-6.833	-6.833	0.000	0.000	0.000	0.000
197	A	202	GLY	0	0.032	0.021	37.447	-0.089	-0.089	0.000	0.000	0.000	0.000
198	A	203	PHE	0	-0.012	-0.017	35.408	-0.183	-0.183	0.000	0.000	0.000	0.000
199	A	204	LYS	1	0.895	0.948	35.999	6.675	6.675	0.000	0.000	0.000	0.000
200	A	205	GLU	-1	-0.957	-0.965	34.841	-8.016	-8.016	0.000	0.000	0.000	0.000
201	A	206	GLY	0	-0.028	0.005	32.319	-0.170	-0.170	0.000	0.000	0.000	0.000
202	A	207	LYS	1	0.910	0.969	30.856	8.127	8.127	0.000	0.000	0.000	0.000
203	A	208	ILE	0	-0.057	-0.028	26.368	0.127	0.127	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.006	-0.005	30.874	-0.048	-0.048	0.000	0.000	0.000	0.000
205	A	210	GLU	-1	-0.840	-0.920	28.072	-10.589	-10.589	0.000	0.000	0.000	0.000
206	A	211	THR	0	-0.031	-0.026	28.515	0.233	0.233	0.000	0.000	0.000	0.000
207	A	212	ASN	0	-0.037	-0.053	23.645	0.019	0.019	0.000	0.000	0.000	0.000
208	A	213	SER	0	0.039	0.037	27.050	-0.250	-0.250	0.000	0.000	0.000	0.000
209	A	214	ILE	0	0.026	0.019	29.096	-0.044	-0.044	0.000	0.000	0.000	0.000
210	A	215	MET	0	-0.081	-0.034	25.171	0.027	0.027	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.008	-0.022	23.678	-0.189	-0.189	0.000	0.000	0.000	0.000
212	A	217	GLN	0	0.076	0.039	27.892	-0.201	-0.201	0.000	0.000	0.000	0.000
213	A	218	GLY	0	0.077	0.045	31.251	0.056	0.056	0.000	0.000	0.000	0.000
214	A	219	LEU	0	-0.087	-0.048	25.773	0.001	0.001	0.000	0.000	0.000	0.000
215	A	220	VAL	0	0.036	0.012	27.156	-0.214	-0.214	0.000	0.000	0.000	0.000
216	A	221	GLU	-1	-0.947	-0.961	29.233	-8.937	-8.937	0.000	0.000	0.000	0.000
217	A	222	LYS	1	0.777	0.899	29.727	10.725	10.725	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.074	-0.044	27.566	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	224	PHE	0	0.025	-0.015	28.044	-0.283	-0.283	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.039	0.032	30.207	0.151	0.151	0.000	0.000	0.000	0.000
221	A	226	GLU	-1	-0.984	-1.000	31.172	-8.551	-8.551	0.000	0.000	0.000	0.000
222	A	227	PRO	0	-0.039	-0.009	30.716	-0.219	-0.219	0.000	0.000	0.000	0.000
223	A	228	ILE	0	0.015	0.012	30.734	0.386	0.386	0.000	0.000	0.000	0.000
224	A	229	LEU	0	-0.057	-0.037	30.512	-0.288	-0.288	0.000	0.000	0.000	0.000
225	A	230	TYR	0	0.001	-0.035	29.073	0.239	0.239	0.000	0.000	0.000	0.000
226	A	231	GLY	0	-0.005	0.010	30.971	0.132	0.132	0.000	0.000	0.000	0.000
227	A	232	VAL	0	-0.021	-0.018	28.441	-0.367	-0.367	0.000	0.000	0.000	0.000
228	A	233	LEU	0	-0.005	0.006	26.734	0.275	0.275	0.000	0.000	0.000	0.000
229	A	234	PRO	0	0.011	-0.012	27.403	-0.184	-0.184	0.000	0.000	0.000	0.000
230	A	235	ASP	-1	-0.852	-0.933	23.149	-11.528	-11.528	0.000	0.000	0.000	0.000
231	A	236	ASP	-1	-0.872	-0.953	25.202	-9.329	-9.329	0.000	0.000	0.000	0.000
232	A	237	GLU	-1	-0.930	-0.982	22.272	-11.659	-11.659	0.000	0.000	0.000	0.000
233	A	238	SER	0	-0.036	-0.022	24.524	-0.177	-0.177	0.000	0.000	0.000	0.000
234	A	239	ILE	0	0.018	0.013	27.793	0.027	0.027	0.000	0.000	0.000	0.000
235	A	240	ILE	0	0.028	0.025	21.904	-0.078	-0.078	0.000	0.000	0.000	0.000
236	A	241	LYS	1	0.924	0.956	22.868	11.096	11.096	0.000	0.000	0.000	0.000
237	A	242	GLU	-1	-0.801	-0.875	25.693	-9.849	-9.849	0.000	0.000	0.000	0.000
238	A	243	THR	0	-0.023	-0.017	21.812	0.030	0.030	0.000	0.000	0.000	0.000
239	A	244	LEU	0	-0.044	-0.025	25.206	-0.152	-0.152	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.936	-0.974	26.816	-9.049	-9.049	0.000	0.000	0.000	0.000
241	A	246	LYS	1	0.808	0.899	26.159	10.666	10.666	0.000	0.000	0.000	0.000
242	A	247	ALA	0	0.008	0.006	24.665	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.838	0.930	26.558	10.060	10.060	0.000	0.000	0.000	0.000
244	A	249	ASN	0	-0.007	0.001	30.092	0.229	0.229	0.000	0.000	0.000	0.000
245	A	250	GLU	-1	-0.833	-0.909	28.146	-10.080	-10.080	0.000	0.000	0.000	0.000
246	A	251	CYS	0	-0.107	-0.030	28.037	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	252	ASP	-1	-0.929	-0.974	23.134	-13.532	-13.532	0.000	0.000	0.000	0.000
248	A	253	ILE	0	0.041	0.022	22.404	0.558	0.558	0.000	0.000	0.000	0.000
249	A	254	VAL	0	-0.007	-0.003	21.363	-0.904	-0.904	0.000	0.000	0.000	0.000
250	A	255	LEU	0	0.019	0.008	18.198	0.521	0.521	0.000	0.000	0.000	0.000
251	A	256	ILE	0	-0.080	-0.020	19.613	-0.828	-0.828	0.000	0.000	0.000	0.000
252	A	257	THR	0	0.013	0.004	17.623	-0.042	-0.042	0.000	0.000	0.000	0.000
253	A	266	ASP	-1	-0.894	-0.944	17.258	-12.566	-12.566	0.000	0.000	0.000	0.000
254	A	267	TYR	0	-0.087	-0.081	8.649	-1.060	-1.060	0.000	0.000	0.000	0.000
255	A	268	ALA	0	0.049	0.027	13.250	0.632	0.632	0.000	0.000	0.000	0.000
256	A	269	HIS	0	-0.019	-0.007	11.751	-0.449	-0.449	0.000	0.000	0.000	0.000
257	A	270	LYS	1	0.892	0.958	13.826	13.053	13.053	0.000	0.000	0.000	0.000
258	A	271	PHE	0	-0.031	-0.013	17.198	0.607	0.607	0.000	0.000	0.000	0.000
259	A	272	VAL	0	0.018	0.024	15.706	0.359	0.359	0.000	0.000	0.000	0.000
260	A	273	ASN	0	-0.025	-0.003	15.215	-1.576	-1.576	0.000	0.000	0.000	0.000
261	A	274	LEU	0	-0.046	-0.024	11.042	-0.145	-0.145	0.000	0.000	0.000	0.000
262	A	275	LEU	0	0.013	0.016	11.688	-1.012	-1.012	0.000	0.000	0.000	0.000
263	A	276	PHE	0	-0.037	-0.026	8.052	-3.767	-3.767	0.000	0.000	0.000	0.000
264	A	277	HIS	0	0.061	0.005	7.118	2.657	2.657	0.000	0.000	0.000	0.000
265	A	278	GLY	0	-0.039	0.019	5.872	-2.058	-2.058	0.000	0.000	0.000	0.000
266	A	279	THR	0	-0.001	-0.008	6.077	-5.281	-5.281	0.000	0.000	0.000	0.000
267	A	280	THR	0	0.002	-0.007	5.780	2.498	2.498	0.000	0.000	0.000	0.000
268	A	281	ILE	0	0.004	0.021	8.269	2.154	2.154	0.000	0.000	0.000	0.000
269	A	282	LYS	1	0.914	0.987	11.997	17.504	17.504	0.000	0.000	0.000	0.000
270	A	283	PRO	0	-0.027	-0.038	14.389	0.652	0.652	0.000	0.000	0.000	0.000
271	A	284	GLY	0	0.104	0.037	15.056	-0.376	-0.376	0.000	0.000	0.000	0.000
272	A	285	ARG	1	0.977	0.987	7.951	23.451	23.451	0.000	0.000	0.000	0.000
273	A	286	PRO	0	-0.047	-0.040	9.948	-2.055	-2.055	0.000	0.000	0.000	0.000
274	A	287	PHE	0	0.015	0.035	11.005	0.581	0.581	0.000	0.000	0.000	0.000
275	A	288	GLY	0	0.045	0.018	10.462	-2.674	-2.674	0.000	0.000	0.000	0.000
276	A	289	TYR	0	-0.089	-0.060	11.821	1.589	1.589	0.000	0.000	0.000	0.000
277	A	290	GLY	0	0.022	0.008	13.525	-1.645	-1.645	0.000	0.000	0.000	0.000
278	A	291	GLU	-1	-0.883	-0.942	16.008	-13.954	-13.954	0.000	0.000	0.000	0.000
279	A	292	LYS	1	0.885	0.944	19.694	15.142	15.142	0.000	0.000	0.000	0.000
280	A	293	VAL	0	0.023	0.028	18.414	0.498	0.498	0.000	0.000	0.000	0.000
281	A	294	PHE	0	-0.008	-0.019	17.085	-1.570	-1.570	0.000	0.000	0.000	0.000
282	A	295	ILE	0	0.006	0.010	14.081	0.790	0.790	0.000	0.000	0.000	0.000
283	A	296	MET	0	-0.018	-0.024	15.275	-0.897	-0.897	0.000	0.000	0.000	0.000
284	A	297	SER	0	-0.041	-0.037	16.165	0.481	0.481	0.000	0.000	0.000	0.000
285	A	298	GLY	0	0.082	0.058	17.562	0.132	0.132	0.000	0.000	0.000	0.000
286	A	299	TYR	0	0.020	0.027	19.983	0.390	0.390	0.000	0.000	0.000	0.000
287	A	300	PRO	0	0.073	0.038	21.881	-0.580	-0.580	0.000	0.000	0.000	0.000
288	A	301	VAL	0	-0.045	-0.039	21.536	-0.279	-0.279	0.000	0.000	0.000	0.000
289	A	302	SER	0	-0.033	-0.043	17.444	-0.742	-0.742	0.000	0.000	0.000	0.000
290	A	303	VAL	0	0.059	0.041	19.047	-0.762	-0.762	0.000	0.000	0.000	0.000
291	A	304	PHE	0	0.037	0.022	21.047	-0.266	-0.266	0.000	0.000	0.000	0.000
292	A	305	ALA	0	0.000	-0.004	18.445	-0.046	-0.046	0.000	0.000	0.000	0.000
293	A	306	GLN	0	0.036	0.011	14.687	0.255	0.255	0.000	0.000	0.000	0.000
294	A	307	PHE	0	0.042	0.024	18.082	-0.473	-0.473	0.000	0.000	0.000	0.000
295	A	308	ASN	0	-0.061	-0.039	21.175	0.276	0.276	0.000	0.000	0.000	0.000
296	A	309	LEU	0	-0.021	0.003	15.268	0.015	0.015	0.000	0.000	0.000	0.000
297	A	310	PHE	0	0.014	0.014	11.646	-1.140	-1.140	0.000	0.000	0.000	0.000
298	A	311	VAL	0	0.057	0.033	17.624	0.310	0.310	0.000	0.000	0.000	0.000
299	A	312	LYS	1	0.847	0.938	20.938	13.938	13.938	0.000	0.000	0.000	0.000
300	A	313	HIS	0	0.012	0.020	18.624	0.847	0.847	0.000	0.000	0.000	0.000
301	A	314	ALA	0	0.023	0.015	20.030	0.141	0.141	0.000	0.000	0.000	0.000
302	A	315	LEU	0	0.035	0.013	21.623	0.440	0.440	0.000	0.000	0.000	0.000
303	A	316	ALA	0	-0.011	-0.005	24.367	0.513	0.513	0.000	0.000	0.000	0.000
304	A	317	LYS	1	0.848	0.926	20.097	15.543	15.543	0.000	0.000	0.000	0.000
305	A	318	MET	0	-0.004	0.010	24.222	0.481	0.481	0.000	0.000	0.000	0.000
306	A	319	VAL	0	-0.010	-0.004	26.819	0.433	0.433	0.000	0.000	0.000	0.000
307	A	320	GLY	0	0.009	0.003	27.913	0.382	0.382	0.000	0.000	0.000	0.000
308	A	321	ALA	0	-0.050	-0.009	28.257	0.315	0.315	0.000	0.000	0.000	0.000
309	A	322	GLN	0	0.042	0.007	27.981	-0.415	-0.415	0.000	0.000	0.000	0.000
310	A	323	ASN	0	-0.101	-0.049	28.951	0.011	0.011	0.000	0.000	0.000	0.000
311	A	324	TYR	0	0.018	-0.017	22.398	0.500	0.500	0.000	0.000	0.000	0.000
312	A	325	GLU	-1	-0.902	-0.962	23.349	-13.851	-13.851	0.000	0.000	0.000	0.000
313	A	326	VAL	0	-0.005	0.003	28.017	0.096	0.096	0.000	0.000	0.000	0.000
314	A	327	LYS	1	0.970	0.981	22.047	13.597	13.597	0.000	0.000	0.000	0.000
315	A	328	VAL	0	-0.020	-0.009	27.819	0.395	0.395	0.000	0.000	0.000	0.000
316	A	329	LYS	1	0.939	0.981	28.704	9.435	9.435	0.000	0.000	0.000	0.000
317	A	330	ALA	0	-0.008	-0.012	29.682	0.377	0.377	0.000	0.000	0.000	0.000
318	A	331	ILE	0	0.034	0.032	29.889	-0.339	-0.339	0.000	0.000	0.000	0.000
319	A	332	LEU	0	-0.021	0.004	25.726	0.133	0.133	0.000	0.000	0.000	0.000
320	A	333	GLN	0	0.013	-0.002	29.877	0.226	0.226	0.000	0.000	0.000	0.000
321	A	334	ASP	-1	-0.917	-0.991	29.029	-9.840	-9.840	0.000	0.000	0.000	0.000
322	A	335	ASP	-1	-0.842	-0.926	26.557	-11.103	-11.103	0.000	0.000	0.000	0.000
323	A	336	ILE	0	-0.085	-0.037	21.400	0.145	0.145	0.000	0.000	0.000	0.000
324	A	337	PRO	0	0.007	0.006	21.384	-0.466	-0.466	0.000	0.000	0.000	0.000
325	A	338	SER	0	-0.038	-0.027	16.806	0.052	0.052	0.000	0.000	0.000	0.000
326	A	339	GLN	0	-0.070	-0.025	11.330	0.792	0.792	0.000	0.000	0.000	0.000
327	A	340	LEU	0	0.101	0.063	11.803	-0.897	-0.897	0.000	0.000	0.000	0.000
328	A	341	GLY	0	-0.057	-0.033	8.179	-0.703	-0.703	0.000	0.000	0.000	0.000
329	A	342	ARG	1	0.744	0.862	8.124	22.716	22.716	0.000	0.000	0.000	0.000
330	A	343	TYR	0	0.009	0.008	10.775	1.028	1.028	0.000	0.000	0.000	0.000
331	A	344	GLU	-1	-0.822	-0.933	12.710	-19.146	-19.146	0.000	0.000	0.000	0.000
332	A	345	PHE	0	-0.007	0.005	16.221	0.637	0.637	0.000	0.000	0.000	0.000
333	A	346	ILE	0	-0.023	-0.018	18.671	0.609	0.609	0.000	0.000	0.000	0.000
334	A	347	LYS	1	0.942	0.973	21.882	13.737	13.737	0.000	0.000	0.000	0.000
335	A	348	ILE	0	0.017	0.009	25.199	0.226	0.226	0.000	0.000	0.000	0.000
336	A	349	TYR	0	0.009	-0.002	28.139	0.030	0.030	0.000	0.000	0.000	0.000
337	A	350	TYR	0	-0.018	-0.001	31.312	0.055	0.055	0.000	0.000	0.000	0.000
338	A	351	GLU	-1	-0.889	-0.960	33.021	-8.138	-8.138	0.000	0.000	0.000	0.000
339	A	352	ASN	0	-0.008	-0.006	36.704	-0.017	-0.017	0.000	0.000	0.000	0.000
340	A	353	GLY	0	0.031	0.019	35.329	0.041	0.041	0.000	0.000	0.000	0.000
341	A	354	ILE	0	-0.003	0.006	33.647	-0.177	-0.177	0.000	0.000	0.000	0.000
342	A	355	ALA	0	0.016	0.003	28.740	0.003	0.003	0.000	0.000	0.000	0.000
343	A	356	ARG	1	0.977	0.997	30.436	9.136	9.136	0.000	0.000	0.000	0.000
344	A	357	VAL	0	0.034	0.020	25.664	-0.113	-0.113	0.000	0.000	0.000	0.000
345	A	358	ILE	0	-0.072	-0.018	27.845	0.363	0.363	0.000	0.000	0.000	0.000
346	A	359	LYS	1	0.917	0.971	25.598	10.189	10.189	0.000	0.000	0.000	0.000
347	A	360	LYS	1	0.944	0.951	24.944	10.269	10.269	0.000	0.000	0.000	0.000
348	A	361	LYS	1	0.983	1.033	23.012	11.075	11.075	0.000	0.000	0.000	0.000
349	A	362	GLY	0	0.022	-0.045	21.473	-0.053	-0.053	0.000	0.000	0.000	0.000
350	A	363	SER	0	-0.019	-0.035	22.553	0.109	0.109	0.000	0.000	0.000	0.000
351	A	364	GLY	0	0.049	0.057	22.882	0.177	0.177	0.000	0.000	0.000	0.000
352	A	365	ILE	0	-0.054	-0.020	24.148	0.392	0.392	0.000	0.000	0.000	0.000
353	A	366	LEU	0	0.109	0.035	27.166	-0.155	-0.155	0.000	0.000	0.000	0.000
354	A	367	SER	0	0.037	0.015	28.746	-0.102	-0.102	0.000	0.000	0.000	0.000
355	A	368	SER	0	-0.055	-0.031	26.579	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	369	LEU	0	0.044	0.013	24.896	-0.103	-0.103	0.000	0.000	0.000	0.000
357	A	370	LEU	0	-0.004	0.009	28.687	0.071	0.071	0.000	0.000	0.000	0.000
358	A	371	ALA	0	-0.024	0.001	31.823	0.179	0.179	0.000	0.000	0.000	0.000
359	A	372	SER	0	-0.078	-0.018	28.510	-0.153	-0.153	0.000	0.000	0.000	0.000
360	A	373	ASN	0	0.006	-0.018	30.303	0.126	0.126	0.000	0.000	0.000	0.000
361	A	374	ALA	0	-0.014	-0.006	27.872	0.093	0.093	0.000	0.000	0.000	0.000
362	A	375	TYR	0	-0.012	0.007	20.643	0.172	0.172	0.000	0.000	0.000	0.000
363	A	376	LEU	0	0.038	0.023	21.350	0.229	0.229	0.000	0.000	0.000	0.000
364	A	377	GLU	-1	-0.861	-0.926	17.198	-17.614	-17.614	0.000	0.000	0.000	0.000
365	A	378	ILE	0	-0.044	-0.014	16.372	0.579	0.579	0.000	0.000	0.000	0.000
366	A	379	PRO	0	0.011	-0.006	13.297	-1.078	-1.078	0.000	0.000	0.000	0.000
367	A	380	GLU	-1	-0.820	-0.928	8.129	-33.075	-33.075	0.000	0.000	0.000	0.000
368	A	381	ASP	-1	-0.945	-0.978	11.002	-22.515	-22.515	0.000	0.000	0.000	0.000
369	A	382	SER	0	0.025	0.025	12.510	1.810	1.810	0.000	0.000	0.000	0.000
370	A	383	GLU	-1	-0.914	-0.969	15.623	-17.341	-17.341	0.000	0.000	0.000	0.000
371	A	384	GLY	0	-0.036	-0.019	17.757	0.590	0.590	0.000	0.000	0.000	0.000
372	A	385	TYR	0	-0.019	0.002	19.602	0.008	0.008	0.000	0.000	0.000	0.000
373	A	386	ARG	1	0.934	0.961	23.521	11.524	11.524	0.000	0.000	0.000	0.000
374	A	387	ARG	1	0.935	0.977	27.115	9.682	9.682	0.000	0.000	0.000	0.000
375	A	388	GLY	0	-0.050	-0.029	30.197	0.182	0.182	0.000	0.000	0.000	0.000
376	A	389	GLU	-1	-0.883	-0.944	25.106	-12.561	-12.561	0.000	0.000	0.000	0.000
377	A	390	GLU	-1	-0.938	-0.977	28.823	-9.951	-9.951	0.000	0.000	0.000	0.000
378	A	391	VAL	0	-0.017	-0.004	24.616	-0.500	-0.500	0.000	0.000	0.000	0.000
379	A	392	TRP	0	0.002	-0.008	23.799	0.602	0.602	0.000	0.000	0.000	0.000
380	A	393	ILE	0	-0.034	-0.014	23.982	-0.551	-0.551	0.000	0.000	0.000	0.000
381	A	394	THR	0	-0.022	-0.011	22.993	0.382	0.382	0.000	0.000	0.000	0.000
382	A	395	LEU	0	-0.008	-0.003	25.954	0.006	0.006	0.000	0.000	0.000	0.000
383	A	396	TYR	0	0.009	0.003	25.786	-0.502	-0.502	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LYS)