FMO DATABASE

FMODB ID: QNVNY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5501333.898124
FMO2-HF: Nuclear repulsion	5353885.049955
FMO2-HF: Total energy	-147448.848168
FMO2-MP2: Total energy	-147886.000934

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.
-201.583	-201.112	28.048	-14.86	-13.658	-0.185

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 : 0.788 / q_NPA : 0.873

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	0.033	0.024	2.170	-19.201	-15.870	5.919	-4.061	-5.189	-0.036
4	A	9	PRO	0	0.023	0.000	2.223	15.462	15.362	1.180	0.432	-1.511	-0.005
5	A	10	TYR	0	-0.043	-0.026	5.281	0.092	0.121	-0.001	-0.001	-0.027	0.000
6	A	11	ARG	1	0.906	0.939	8.764	23.498	23.498	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.795	-0.878	1.686	-145.427	-148.216	20.950	-11.230	-6.931	-0.144
8	A	13	ALA	0	0.023	0.003	6.168	2.494	2.494	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.014	-0.007	7.277	3.261	3.261	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.812	0.892	9.612	26.070	26.070	0.000	0.000	0.000	0.000
11	A	16	LEU	0	0.012	0.004	5.531	1.839	1.839	0.000	0.000	0.000	0.000
12	A	17	LEU	0	-0.021	0.007	9.840	1.865	1.865	0.000	0.000	0.000	0.000
13	A	18	LEU	0	-0.007	-0.014	12.530	1.854	1.854	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.832	-0.891	12.880	-21.787	-21.787	0.000	0.000	0.000	0.000
15	A	20	ASP	-1	-0.809	-0.871	14.654	-17.168	-17.168	0.000	0.000	0.000	0.000
16	A	21	ILE	0	0.005	0.019	16.379	1.342	1.342	0.000	0.000	0.000	0.000
17	A	22	ASN	0	-0.059	-0.034	18.734	0.082	0.082	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.801	-0.876	21.945	-11.165	-11.165	0.000	0.000	0.000	0.000
19	A	24	ILE	0	0.027	0.011	25.212	0.140	0.140	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.936	-0.960	27.854	-10.278	-10.278	0.000	0.000	0.000	0.000
21	A	26	ASP	-1	-0.898	-0.949	30.808	-9.567	-9.567	0.000	0.000	0.000	0.000
22	A	27	THR	0	-0.052	-0.034	33.204	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.778	-0.867	35.988	-8.411	-8.411	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.947	0.971	39.034	7.633	7.633	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.076	0.050	39.362	0.221	0.221	0.000	0.000	0.000	0.000
26	A	31	PRO	0	-0.023	-0.017	42.300	0.121	0.121	0.000	0.000	0.000	0.000
27	A	32	LEU	0	0.056	0.017	44.232	-0.112	-0.112	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.846	0.926	44.888	6.717	6.717	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.916	-0.969	42.396	-7.251	-7.251	0.000	0.000	0.000	0.000
30	A	35	ALA	0	-0.013	0.008	40.372	-0.185	-0.185	0.000	0.000	0.000	0.000
31	A	36	VAL	0	-0.017	-0.013	38.997	-0.184	-0.184	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.003	0.006	35.513	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.786	0.877	34.045	8.516	8.516	0.000	0.000	0.000	0.000
34	A	39	VAL	0	0.022	0.024	29.954	0.109	0.109	0.000	0.000	0.000	0.000
35	A	40	LEU	0	-0.022	-0.006	33.222	0.109	0.109	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.016	0.004	33.488	-0.306	-0.306	0.000	0.000	0.000	0.000
37	A	42	GLU	-1	-0.933	-0.981	34.099	-8.349	-8.349	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.788	-0.886	35.908	-8.955	-8.955	0.000	0.000	0.000	0.000
39	A	44	ILE	0	-0.029	-0.017	38.145	0.204	0.204	0.000	0.000	0.000	0.000
40	A	45	VAL	0	0.026	0.013	41.554	0.038	0.038	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.007	-0.001	44.131	0.094	0.094	0.000	0.000	0.000	0.000
42	A	47	GLU	-1	-0.812	-0.901	47.519	-6.309	-6.309	0.000	0.000	0.000	0.000
43	A	48	PHE	0	-0.078	-0.042	50.515	0.192	0.192	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.821	-0.889	51.523	-6.192	-6.192	0.000	0.000	0.000	0.000
45	A	50	ILE	0	-0.060	-0.010	50.825	0.132	0.132	0.000	0.000	0.000	0.000
46	A	51	PRO	0	0.040	0.013	53.329	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	52	PRO	0	0.012	-0.006	56.603	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	53	PHE	0	-0.050	-0.041	58.107	0.092	0.092	0.000	0.000	0.000	0.000
49	A	54	ASP	-1	-0.780	-0.852	60.239	-5.434	-5.434	0.000	0.000	0.000	0.000
50	A	55	ARG	1	0.836	0.897	60.850	5.359	5.359	0.000	0.000	0.000	0.000
51	A	56	ALA	0	0.054	0.025	62.939	-0.043	-0.043	0.000	0.000	0.000	0.000
52	A	57	ALA	0	-0.021	-0.013	61.360	0.002	0.002	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.034	-0.017	63.072	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.794	-0.890	66.235	-4.602	-4.602	0.000	0.000	0.000	0.000
55	A	60	GLY	0	0.017	-0.012	69.963	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	61	TYR	0	-0.055	-0.037	71.789	0.050	0.050	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.015	0.013	70.467	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.001	-0.021	70.654	0.092	0.092	0.000	0.000	0.000	0.000
59	A	64	ARG	1	0.858	0.924	70.368	4.513	4.513	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.040	0.027	67.304	0.035	0.035	0.000	0.000	0.000	0.000
61	A	66	GLU	-1	-0.773	-0.866	69.064	-4.683	-4.683	0.000	0.000	0.000	0.000
62	A	67	ASP	-1	-0.787	-0.889	71.156	-4.316	-4.316	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.011	-0.018	71.062	0.044	0.044	0.000	0.000	0.000	0.000
64	A	69	PHE	0	-0.025	-0.008	67.173	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	70	GLN	0	-0.004	-0.007	71.804	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	71	ALA	0	-0.008	0.017	74.051	0.071	0.071	0.000	0.000	0.000	0.000
67	A	72	ARG	1	0.896	0.937	74.323	4.236	4.236	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.766	-0.846	76.504	-4.241	-4.241	0.000	0.000	0.000	0.000
69	A	74	TYR	0	-0.016	-0.013	78.518	0.059	0.059	0.000	0.000	0.000	0.000
70	A	75	ASN	0	-0.082	-0.051	78.490	0.083	0.083	0.000	0.000	0.000	0.000
71	A	76	PRO	0	0.055	0.025	79.021	-0.060	-0.060	0.000	0.000	0.000	0.000
72	A	77	ILE	0	-0.025	0.011	76.682	0.040	0.040	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.808	-0.869	79.252	-3.864	-3.864	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.040	-0.015	75.398	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	80	THR	0	-0.016	-0.012	79.983	0.058	0.058	0.000	0.000	0.000	0.000
76	A	81	VAL	0	-0.010	-0.010	79.314	-0.048	-0.048	0.000	0.000	0.000	0.000
77	A	82	ILE	0	-0.036	-0.020	78.532	0.059	0.059	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.737	-0.848	77.587	-4.220	-4.220	0.000	0.000	0.000	0.000
79	A	84	GLU	-1	-0.799	-0.884	77.427	-4.171	-4.171	0.000	0.000	0.000	0.000
80	A	85	VAL	0	-0.035	-0.005	72.802	0.035	0.035	0.000	0.000	0.000	0.000
81	A	86	PRO	0	0.009	0.005	74.985	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	87	ALA	0	0.061	0.017	72.648	-0.067	-0.067	0.000	0.000	0.000	0.000
83	A	88	GLY	0	-0.028	-0.011	70.084	0.037	0.037	0.000	0.000	0.000	0.000
84	A	89	ASN	0	-0.085	-0.028	71.170	0.016	0.016	0.000	0.000	0.000	0.000
85	A	90	VAL	0	-0.004	-0.009	69.638	-0.080	-0.080	0.000	0.000	0.000	0.000
86	A	91	ALA	0	0.013	0.006	72.292	0.063	0.063	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.767	0.865	74.660	4.224	4.224	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.867	-0.936	77.263	-4.067	-4.067	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.835	-0.902	74.142	-4.494	-4.494	0.000	0.000	0.000	0.000
90	A	95	VAL	0	-0.057	-0.020	73.145	0.065	0.065	0.000	0.000	0.000	0.000
91	A	96	THR	0	-0.010	-0.013	74.294	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	97	THR	0	0.022	-0.015	75.841	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	98	GLY	0	-0.037	-0.021	77.414	0.069	0.069	0.000	0.000	0.000	0.000
94	A	99	LYS	1	0.821	0.926	77.694	4.109	4.109	0.000	0.000	0.000	0.000
95	A	100	ALA	0	0.038	0.021	75.815	-0.065	-0.065	0.000	0.000	0.000	0.000
96	A	101	ILE	0	-0.001	0.007	74.476	0.055	0.055	0.000	0.000	0.000	0.000
97	A	102	LYS	1	0.863	0.960	73.980	4.325	4.325	0.000	0.000	0.000	0.000
98	A	103	VAL	0	-0.023	-0.020	69.621	0.004	0.004	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.036	0.020	70.679	0.015	0.015	0.000	0.000	0.000	0.000
100	A	105	THR	0	0.003	-0.005	64.598	-0.069	-0.069	0.000	0.000	0.000	0.000
101	A	106	GLY	0	-0.017	0.001	64.094	0.000	0.000	0.000	0.000	0.000	0.000
102	A	107	THR	0	-0.049	-0.038	65.108	0.000	0.000	0.000	0.000	0.000	0.000
103	A	108	ARG	1	0.901	0.965	65.449	4.841	4.841	0.000	0.000	0.000	0.000
104	A	109	ILE	0	0.023	0.019	64.650	0.093	0.093	0.000	0.000	0.000	0.000
105	A	110	PRO	0	-0.003	-0.003	67.471	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	111	LYS	1	0.840	0.900	69.846	4.460	4.460	0.000	0.000	0.000	0.000
107	A	112	GLY	0	0.021	0.012	70.037	0.072	0.072	0.000	0.000	0.000	0.000
108	A	113	ALA	0	-0.010	0.001	69.748	0.018	0.018	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.035	-0.035	65.593	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	115	ALA	0	0.039	0.024	65.344	-0.095	-0.095	0.000	0.000	0.000	0.000
111	A	116	VAL	0	0.021	0.009	66.749	0.087	0.087	0.000	0.000	0.000	0.000
112	A	117	ILE	0	-0.014	0.014	67.730	-0.066	-0.066	0.000	0.000	0.000	0.000
113	A	118	MET	0	0.016	0.005	67.645	0.018	0.018	0.000	0.000	0.000	0.000
114	A	119	GLN	0	0.023	0.006	70.678	0.086	0.086	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.858	-0.930	71.833	-4.480	-4.480	0.000	0.000	0.000	0.000
116	A	121	MET	0	-0.082	-0.037	70.058	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	122	VAL	0	-0.019	-0.007	73.534	0.004	0.004	0.000	0.000	0.000	0.000
118	A	123	LYS	1	0.816	0.900	76.641	3.913	3.913	0.000	0.000	0.000	0.000
119	A	124	ARG	1	0.819	0.859	80.079	4.022	4.022	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.900	-0.934	81.813	-3.748	-3.748	0.000	0.000	0.000	0.000
121	A	126	GLY	0	0.046	0.032	85.537	0.015	0.015	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.863	-0.912	84.256	-3.891	-3.891	0.000	0.000	0.000	0.000
123	A	128	LYS	1	0.801	0.897	83.193	3.804	3.804	0.000	0.000	0.000	0.000
124	A	129	ILE	0	0.005	-0.003	76.431	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	130	TYR	0	-0.040	-0.037	79.921	0.004	0.004	0.000	0.000	0.000	0.000
126	A	131	VAL	0	0.028	0.013	73.356	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	132	LEU	0	0.022	0.002	75.378	0.029	0.029	0.000	0.000	0.000	0.000
128	A	133	ARG	1	0.757	0.835	70.618	4.425	4.425	0.000	0.000	0.000	0.000
129	A	134	PRO	0	-0.017	0.000	68.689	0.012	0.012	0.000	0.000	0.000	0.000
130	A	135	VAL	0	-0.004	0.010	67.470	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	136	ALA	0	0.016	0.005	62.964	0.014	0.014	0.000	0.000	0.000	0.000
132	A	137	PRO	0	0.011	-0.023	62.693	0.023	0.023	0.000	0.000	0.000	0.000
133	A	138	GLY	0	0.016	0.009	61.284	-0.088	-0.088	0.000	0.000	0.000	0.000
134	A	139	GLN	0	-0.001	0.006	61.752	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	140	ASN	0	-0.050	-0.048	62.601	0.015	0.015	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.036	0.003	61.145	0.080	0.080	0.000	0.000	0.000	0.000
137	A	142	ALA	0	0.015	0.032	58.463	-0.071	-0.071	0.000	0.000	0.000	0.000
138	A	143	PHE	0	-0.016	-0.023	56.695	0.107	0.107	0.000	0.000	0.000	0.000
139	A	144	THR	0	-0.049	-0.074	56.395	-0.055	-0.055	0.000	0.000	0.000	0.000
140	A	145	GLY	0	-0.015	-0.004	53.137	-0.050	-0.050	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-0.923	-0.954	51.595	-5.959	-5.959	0.000	0.000	0.000	0.000
142	A	147	ASP	-1	-0.959	-0.970	49.813	-6.658	-6.658	0.000	0.000	0.000	0.000
143	A	148	VAL	0	-0.022	-0.020	46.529	-0.200	-0.200	0.000	0.000	0.000	0.000
144	A	149	LYS	1	0.874	0.927	48.470	6.812	6.812	0.000	0.000	0.000	0.000
145	A	150	LYS	1	0.758	0.865	48.877	6.008	6.008	0.000	0.000	0.000	0.000
146	A	151	GLY	0	0.008	-0.002	47.633	0.030	0.030	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.868	-0.915	44.918	-7.089	-7.089	0.000	0.000	0.000	0.000
148	A	153	VAL	0	-0.067	-0.037	38.957	0.013	0.013	0.000	0.000	0.000	0.000
149	A	154	VAL	0	0.011	0.005	41.921	-0.070	-0.070	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.049	-0.023	38.982	-0.085	-0.085	0.000	0.000	0.000	0.000
151	A	156	ARG	1	0.895	0.946	34.447	8.704	8.704	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.907	0.944	29.076	10.837	10.837	0.000	0.000	0.000	0.000
153	A	158	GLY	0	0.045	0.022	30.510	-0.172	-0.172	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.096	-0.073	31.180	-0.173	-0.173	0.000	0.000	0.000	0.000
155	A	160	ILE	0	-0.006	0.010	29.488	0.125	0.125	0.000	0.000	0.000	0.000
156	A	161	LEU	0	-0.007	0.002	33.865	0.200	0.200	0.000	0.000	0.000	0.000
157	A	162	ARG	1	0.898	0.930	36.925	8.552	8.552	0.000	0.000	0.000	0.000
158	A	163	PRO	0	0.010	-0.011	39.695	0.123	0.123	0.000	0.000	0.000	0.000
159	A	164	GLN	0	0.040	0.014	41.997	0.151	0.151	0.000	0.000	0.000	0.000
160	A	165	ASP	-1	-0.724	-0.840	38.830	-8.153	-8.153	0.000	0.000	0.000	0.000
161	A	166	VAL	0	-0.003	-0.004	42.138	0.113	0.113	0.000	0.000	0.000	0.000
162	A	167	ALA	0	-0.042	-0.021	44.403	0.163	0.163	0.000	0.000	0.000	0.000
163	A	168	MET	0	0.045	0.033	44.713	0.161	0.161	0.000	0.000	0.000	0.000
164	A	169	LEU	0	0.031	0.004	41.655	0.108	0.108	0.000	0.000	0.000	0.000
165	A	170	LYS	1	0.919	0.952	46.150	6.260	6.260	0.000	0.000	0.000	0.000
166	A	171	ALA	0	-0.038	-0.010	49.585	0.150	0.150	0.000	0.000	0.000	0.000
167	A	172	LEU	0	0.008	0.015	45.921	0.103	0.103	0.000	0.000	0.000	0.000
168	A	173	GLY	0	-0.011	0.000	49.954	0.038	0.038	0.000	0.000	0.000	0.000
169	A	174	ILE	0	-0.017	-0.005	44.805	0.036	0.036	0.000	0.000	0.000	0.000
170	A	175	LYS	1	0.940	0.951	47.419	5.905	5.905	0.000	0.000	0.000	0.000
171	A	176	LYS	1	0.840	0.912	45.092	7.085	7.085	0.000	0.000	0.000	0.000
172	A	177	VAL	0	0.022	0.025	40.353	0.062	0.062	0.000	0.000	0.000	0.000
173	A	178	PRO	0	-0.007	0.000	38.633	-0.043	-0.043	0.000	0.000	0.000	0.000
174	A	179	VAL	0	-0.028	-0.014	35.918	-0.109	-0.109	0.000	0.000	0.000	0.000
175	A	180	LYS	1	0.841	0.918	30.249	10.635	10.635	0.000	0.000	0.000	0.000
176	A	181	VAL	0	-0.013	0.001	32.788	0.156	0.156	0.000	0.000	0.000	0.000
177	A	182	LYS	1	0.811	0.912	31.082	9.611	9.611	0.000	0.000	0.000	0.000
178	A	183	PRO	0	0.016	0.000	26.101	0.084	0.084	0.000	0.000	0.000	0.000
179	A	184	LYS	1	0.886	0.944	28.206	9.646	9.646	0.000	0.000	0.000	0.000
180	A	185	VAL	0	0.001	0.002	24.041	-0.361	-0.361	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.076	0.042	25.921	0.423	0.423	0.000	0.000	0.000	0.000
182	A	187	ILE	0	-0.072	-0.048	25.355	-0.575	-0.575	0.000	0.000	0.000	0.000
183	A	188	ILE	0	0.052	0.037	24.834	0.456	0.456	0.000	0.000	0.000	0.000
184	A	189	ILE	0	-0.037	-0.030	24.750	-0.646	-0.646	0.000	0.000	0.000	0.000
185	A	190	THR	0	0.007	0.016	22.831	0.393	0.393	0.000	0.000	0.000	0.000
186	A	191	GLY	0	0.059	0.028	24.585	-0.326	-0.326	0.000	0.000	0.000	0.000
187	A	192	SER	0	-0.072	-0.079	26.081	0.421	0.421	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.968	-0.984	25.226	-11.065	-11.065	0.000	0.000	0.000	0.000
189	A	194	LEU	0	-0.057	-0.024	26.263	0.220	0.220	0.000	0.000	0.000	0.000
190	A	195	ILE	0	0.003	0.009	30.456	0.212	0.212	0.000	0.000	0.000	0.000
191	A	196	GLU	-1	-0.892	-0.953	33.928	-8.557	-8.557	0.000	0.000	0.000	0.000
192	A	197	GLU	-1	-0.944	-0.973	36.095	-7.387	-7.387	0.000	0.000	0.000	0.000
193	A	198	PRO	0	-0.070	-0.039	38.040	-0.053	-0.053	0.000	0.000	0.000	0.000
194	A	199	SER	0	0.022	0.006	38.919	0.245	0.245	0.000	0.000	0.000	0.000
195	A	200	GLU	-1	-0.848	-0.916	39.925	-6.941	-6.941	0.000	0.000	0.000	0.000
196	A	201	GLU	-1	-0.915	-0.969	41.083	-6.931	-6.931	0.000	0.000	0.000	0.000
197	A	202	GLY	0	0.058	0.036	38.196	-0.092	-0.092	0.000	0.000	0.000	0.000
198	A	203	PHE	0	-0.038	-0.024	35.873	-0.172	-0.172	0.000	0.000	0.000	0.000
199	A	204	LYS	1	0.779	0.884	36.649	6.730	6.730	0.000	0.000	0.000	0.000
200	A	205	GLU	-1	-0.883	-0.918	35.807	-8.299	-8.299	0.000	0.000	0.000	0.000
201	A	206	GLY	0	-0.025	-0.001	33.165	-0.216	-0.216	0.000	0.000	0.000	0.000
202	A	207	LYS	1	0.795	0.894	31.689	8.482	8.482	0.000	0.000	0.000	0.000
203	A	208	ILE	0	-0.070	-0.043	27.247	0.140	0.140	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.019	-0.003	31.864	-0.046	-0.046	0.000	0.000	0.000	0.000
205	A	210	GLU	-1	-0.671	-0.812	28.171	-11.408	-11.408	0.000	0.000	0.000	0.000
206	A	211	THR	0	-0.122	-0.083	29.151	0.247	0.247	0.000	0.000	0.000	0.000
207	A	212	ASN	0	-0.077	-0.077	24.803	-0.483	-0.483	0.000	0.000	0.000	0.000
208	A	213	SER	0	0.026	0.015	27.274	-0.254	-0.254	0.000	0.000	0.000	0.000
209	A	214	ILE	0	0.020	0.012	29.348	-0.069	-0.069	0.000	0.000	0.000	0.000
210	A	215	MET	0	-0.055	-0.021	24.326	0.044	0.044	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.003	-0.014	22.912	-0.223	-0.223	0.000	0.000	0.000	0.000
212	A	217	GLN	0	0.069	0.040	26.864	-0.195	-0.195	0.000	0.000	0.000	0.000
213	A	218	GLY	0	0.064	0.040	30.049	0.037	0.037	0.000	0.000	0.000	0.000
214	A	219	LEU	0	-0.079	-0.044	24.317	0.005	0.005	0.000	0.000	0.000	0.000
215	A	220	VAL	0	0.040	0.010	25.347	-0.188	-0.188	0.000	0.000	0.000	0.000
216	A	221	GLU	-1	-0.957	-0.973	27.414	-9.425	-9.425	0.000	0.000	0.000	0.000
217	A	222	LYS	1	0.882	0.947	29.132	10.975	10.975	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.074	-0.042	25.439	0.054	0.054	0.000	0.000	0.000	0.000
219	A	224	PHE	0	0.044	-0.009	26.325	-0.323	-0.323	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.056	0.046	28.053	0.211	0.211	0.000	0.000	0.000	0.000
221	A	226	GLU	-1	-0.880	-0.946	28.994	-9.015	-9.015	0.000	0.000	0.000	0.000
222	A	227	PRO	0	-0.029	0.002	29.156	-0.263	-0.263	0.000	0.000	0.000	0.000
223	A	228	ILE	0	-0.012	-0.005	29.599	0.444	0.444	0.000	0.000	0.000	0.000
224	A	229	LEU	0	-0.046	-0.026	30.065	-0.328	-0.328	0.000	0.000	0.000	0.000
225	A	230	TYR	0	-0.018	-0.039	29.749	0.318	0.318	0.000	0.000	0.000	0.000
226	A	231	GLY	0	-0.014	0.007	31.076	0.206	0.206	0.000	0.000	0.000	0.000
227	A	232	VAL	0	-0.022	-0.015	29.287	-0.441	-0.441	0.000	0.000	0.000	0.000
228	A	233	LEU	0	0.006	0.005	27.493	0.317	0.317	0.000	0.000	0.000	0.000
229	A	234	PRO	0	0.022	-0.009	27.767	-0.238	-0.238	0.000	0.000	0.000	0.000
230	A	235	ASP	-1	-0.789	-0.851	24.476	-11.557	-11.557	0.000	0.000	0.000	0.000
231	A	236	ASP	-1	-0.814	-0.916	25.916	-9.968	-9.968	0.000	0.000	0.000	0.000
232	A	237	GLU	-1	-0.826	-0.889	21.951	-13.066	-13.066	0.000	0.000	0.000	0.000
233	A	238	SER	0	-0.032	-0.030	25.072	-0.108	-0.108	0.000	0.000	0.000	0.000
234	A	239	ILE	0	-0.020	-0.010	28.526	0.051	0.051	0.000	0.000	0.000	0.000
235	A	240	ILE	0	0.065	0.032	22.482	-0.062	-0.062	0.000	0.000	0.000	0.000
236	A	241	LYS	1	0.781	0.886	21.777	12.489	12.489	0.000	0.000	0.000	0.000
237	A	242	GLU	-1	-0.882	-0.926	26.234	-10.573	-10.573	0.000	0.000	0.000	0.000
238	A	243	THR	0	0.038	-0.011	22.591	0.007	0.007	0.000	0.000	0.000	0.000
239	A	244	LEU	0	-0.074	-0.034	25.981	-0.162	-0.162	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.877	-0.934	27.103	-9.693	-9.693	0.000	0.000	0.000	0.000
241	A	246	LYS	1	0.831	0.917	26.312	10.664	10.664	0.000	0.000	0.000	0.000
242	A	247	ALA	0	-0.019	-0.006	24.066	-0.038	-0.038	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.826	0.912	25.765	10.942	10.942	0.000	0.000	0.000	0.000
244	A	249	ASN	0	-0.033	-0.017	29.326	0.290	0.290	0.000	0.000	0.000	0.000
245	A	250	GLU	-1	-0.832	-0.901	27.072	-10.718	-10.718	0.000	0.000	0.000	0.000
246	A	251	CYS	0	-0.085	-0.024	25.670	0.024	0.024	0.000	0.000	0.000	0.000
247	A	252	ASP	-1	-0.901	-0.963	21.072	-14.726	-14.726	0.000	0.000	0.000	0.000
248	A	253	ILE	0	0.020	0.021	21.685	0.663	0.663	0.000	0.000	0.000	0.000
249	A	254	VAL	0	-0.018	-0.009	20.786	-0.996	-0.996	0.000	0.000	0.000	0.000
250	A	255	LEU	0	0.018	0.018	18.876	0.629	0.629	0.000	0.000	0.000	0.000
251	A	256	ILE	0	-0.064	-0.030	20.197	-0.951	-0.951	0.000	0.000	0.000	0.000
252	A	257	THR	0	0.002	-0.013	18.178	0.234	0.234	0.000	0.000	0.000	0.000
253	A	266	ASP	-1	-0.894	-0.950	17.948	-12.967	-12.967	0.000	0.000	0.000	0.000
254	A	267	TYR	0	-0.077	-0.062	8.846	-1.265	-1.265	0.000	0.000	0.000	0.000
255	A	268	ALA	0	0.065	0.035	13.503	0.576	0.576	0.000	0.000	0.000	0.000
256	A	269	HIS	0	-0.005	-0.003	12.331	-0.222	-0.222	0.000	0.000	0.000	0.000
257	A	270	LYS	1	0.831	0.920	14.450	13.864	13.864	0.000	0.000	0.000	0.000
258	A	271	PHE	0	-0.032	-0.019	17.642	0.961	0.961	0.000	0.000	0.000	0.000
259	A	272	VAL	0	0.027	0.030	16.328	0.399	0.399	0.000	0.000	0.000	0.000
260	A	273	ASN	0	-0.021	-0.005	15.629	-1.806	-1.806	0.000	0.000	0.000	0.000
261	A	274	LEU	0	-0.055	-0.035	11.541	-0.337	-0.337	0.000	0.000	0.000	0.000
262	A	275	LEU	0	0.007	0.002	10.108	-1.506	-1.506	0.000	0.000	0.000	0.000
263	A	276	PHE	0	-0.021	-0.024	6.462	-5.757	-5.757	0.000	0.000	0.000	0.000
264	A	277	HIS	0	0.055	0.014	7.364	3.711	3.711	0.000	0.000	0.000	0.000
265	A	278	GLY	0	-0.015	0.018	6.608	-1.754	-1.754	0.000	0.000	0.000	0.000
266	A	279	THR	0	0.002	-0.006	5.887	-6.105	-6.105	0.000	0.000	0.000	0.000
267	A	280	THR	0	-0.028	-0.039	5.759	4.896	4.896	0.000	0.000	0.000	0.000
268	A	281	ILE	0	0.007	0.039	7.642	2.909	2.909	0.000	0.000	0.000	0.000
269	A	282	LYS	1	0.770	0.884	11.212	17.958	17.958	0.000	0.000	0.000	0.000
270	A	283	PRO	0	-0.025	-0.028	14.243	0.858	0.858	0.000	0.000	0.000	0.000
271	A	284	GLY	0	0.066	0.016	14.389	-0.455	-0.455	0.000	0.000	0.000	0.000
272	A	285	ARG	1	0.976	0.997	8.192	23.977	23.977	0.000	0.000	0.000	0.000
273	A	286	PRO	0	-0.043	-0.033	10.241	-2.262	-2.262	0.000	0.000	0.000	0.000
274	A	287	PHE	0	0.026	0.034	11.204	0.363	0.363	0.000	0.000	0.000	0.000
275	A	288	GLY	0	0.023	0.009	10.529	-3.215	-3.215	0.000	0.000	0.000	0.000
276	A	289	TYR	0	-0.039	-0.035	11.505	2.037	2.037	0.000	0.000	0.000	0.000
277	A	290	GLY	0	0.035	0.013	12.178	-2.238	-2.238	0.000	0.000	0.000	0.000
278	A	291	GLU	-1	-0.871	-0.928	14.747	-15.635	-15.635	0.000	0.000	0.000	0.000
279	A	292	LYS	1	0.849	0.924	17.727	17.311	17.311	0.000	0.000	0.000	0.000
280	A	293	VAL	0	0.031	0.022	18.037	0.714	0.714	0.000	0.000	0.000	0.000
281	A	294	PHE	0	-0.020	-0.024	16.281	-1.956	-1.956	0.000	0.000	0.000	0.000
282	A	295	ILE	0	0.015	0.021	14.647	0.974	0.974	0.000	0.000	0.000	0.000
283	A	296	MET	0	-0.038	-0.032	15.730	-0.946	-0.946	0.000	0.000	0.000	0.000
284	A	297	SER	0	0.006	-0.029	16.953	0.232	0.232	0.000	0.000	0.000	0.000
285	A	298	GLY	0	0.058	0.065	18.477	0.269	0.269	0.000	0.000	0.000	0.000
286	A	299	TYR	0	0.036	0.021	20.142	0.469	0.469	0.000	0.000	0.000	0.000
287	A	300	PRO	0	0.081	0.027	22.143	-0.662	-0.662	0.000	0.000	0.000	0.000
288	A	301	VAL	0	-0.058	-0.034	21.945	-0.407	-0.407	0.000	0.000	0.000	0.000
289	A	302	SER	0	-0.031	-0.022	17.435	-0.711	-0.711	0.000	0.000	0.000	0.000
290	A	303	VAL	0	0.022	0.035	18.316	-1.005	-1.005	0.000	0.000	0.000	0.000
291	A	304	PHE	0	0.058	0.017	20.429	-0.367	-0.367	0.000	0.000	0.000	0.000
292	A	305	ALA	0	-0.007	0.004	17.475	-0.079	-0.079	0.000	0.000	0.000	0.000
293	A	306	GLN	0	0.027	-0.004	14.684	0.363	0.363	0.000	0.000	0.000	0.000
294	A	307	PHE	0	0.050	0.021	16.943	-0.660	-0.660	0.000	0.000	0.000	0.000
295	A	308	ASN	0	-0.036	-0.023	19.575	0.161	0.161	0.000	0.000	0.000	0.000
296	A	309	LEU	0	-0.019	0.000	13.959	0.019	0.019	0.000	0.000	0.000	0.000
297	A	310	PHE	0	-0.001	0.008	10.263	-1.361	-1.361	0.000	0.000	0.000	0.000
298	A	311	VAL	0	0.051	0.033	15.816	0.412	0.412	0.000	0.000	0.000	0.000
299	A	312	LYS	1	0.824	0.927	19.071	15.189	15.189	0.000	0.000	0.000	0.000
300	A	313	HIS	0	0.015	0.022	16.948	0.973	0.973	0.000	0.000	0.000	0.000
301	A	314	ALA	0	0.018	0.012	17.598	0.189	0.189	0.000	0.000	0.000	0.000
302	A	315	LEU	0	0.032	0.016	19.323	0.505	0.505	0.000	0.000	0.000	0.000
303	A	316	ALA	0	-0.006	-0.002	22.266	0.595	0.595	0.000	0.000	0.000	0.000
304	A	317	LYS	1	0.822	0.898	18.105	17.209	17.209	0.000	0.000	0.000	0.000
305	A	318	MET	0	-0.006	0.008	21.934	0.458	0.458	0.000	0.000	0.000	0.000
306	A	319	VAL	0	-0.024	-0.008	24.382	0.532	0.532	0.000	0.000	0.000	0.000
307	A	320	GLY	0	0.012	0.015	25.679	0.408	0.408	0.000	0.000	0.000	0.000
308	A	321	ALA	0	-0.061	-0.019	26.329	0.440	0.440	0.000	0.000	0.000	0.000
309	A	322	GLN	0	0.017	-0.002	26.255	-0.583	-0.583	0.000	0.000	0.000	0.000
310	A	323	ASN	0	-0.085	-0.054	27.574	-0.024	-0.024	0.000	0.000	0.000	0.000
311	A	324	TYR	0	0.010	-0.009	20.531	0.472	0.472	0.000	0.000	0.000	0.000
312	A	325	GLU	-1	-0.831	-0.912	22.160	-14.708	-14.708	0.000	0.000	0.000	0.000
313	A	326	VAL	0	0.004	0.000	26.576	0.125	0.125	0.000	0.000	0.000	0.000
314	A	327	LYS	1	0.839	0.905	20.543	14.902	14.902	0.000	0.000	0.000	0.000
315	A	328	VAL	0	-0.030	-0.016	26.822	0.428	0.428	0.000	0.000	0.000	0.000
316	A	329	LYS	1	0.834	0.917	28.179	9.637	9.637	0.000	0.000	0.000	0.000
317	A	330	ALA	0	-0.008	-0.013	29.152	0.365	0.365	0.000	0.000	0.000	0.000
318	A	331	ILE	0	0.024	0.025	29.834	-0.305	-0.305	0.000	0.000	0.000	0.000
319	A	332	LEU	0	-0.014	0.003	25.709	0.098	0.098	0.000	0.000	0.000	0.000
320	A	333	GLN	0	-0.021	-0.026	29.609	0.420	0.420	0.000	0.000	0.000	0.000
321	A	334	ASP	-1	-0.817	-0.927	28.558	-9.902	-9.902	0.000	0.000	0.000	0.000
322	A	335	ASP	-1	-0.792	-0.878	26.854	-10.778	-10.778	0.000	0.000	0.000	0.000
323	A	336	ILE	0	-0.060	-0.023	21.095	0.079	0.079	0.000	0.000	0.000	0.000
324	A	337	PRO	0	-0.001	0.011	21.539	-0.498	-0.498	0.000	0.000	0.000	0.000
325	A	338	SER	0	-0.021	-0.020	16.854	-0.049	-0.049	0.000	0.000	0.000	0.000
326	A	339	GLN	0	-0.057	-0.031	12.258	-0.101	-0.101	0.000	0.000	0.000	0.000
327	A	340	LEU	0	0.082	0.044	12.638	-1.267	-1.267	0.000	0.000	0.000	0.000
328	A	341	GLY	0	-0.015	-0.012	8.729	-0.364	-0.364	0.000	0.000	0.000	0.000
329	A	342	ARG	1	0.720	0.857	7.884	21.416	21.416	0.000	0.000	0.000	0.000
330	A	343	TYR	0	0.017	0.003	10.420	1.033	1.033	0.000	0.000	0.000	0.000
331	A	344	GLU	-1	-0.736	-0.851	12.030	-17.713	-17.713	0.000	0.000	0.000	0.000
332	A	345	PHE	0	-0.018	-0.009	15.580	0.335	0.335	0.000	0.000	0.000	0.000
333	A	346	ILE	0	-0.005	-0.005	17.851	0.733	0.733	0.000	0.000	0.000	0.000
334	A	347	LYS	1	0.955	0.984	21.183	13.523	13.523	0.000	0.000	0.000	0.000
335	A	348	ILE	0	0.018	0.006	24.373	0.266	0.266	0.000	0.000	0.000	0.000
336	A	349	TYR	0	0.031	0.006	27.277	0.021	0.021	0.000	0.000	0.000	0.000
337	A	350	TYR	0	-0.037	-0.017	30.614	0.052	0.052	0.000	0.000	0.000	0.000
338	A	351	GLU	-1	-0.779	-0.891	32.434	-8.501	-8.501	0.000	0.000	0.000	0.000
339	A	352	ASN	0	-0.026	-0.019	36.127	-0.010	-0.010	0.000	0.000	0.000	0.000
340	A	353	GLY	0	0.057	0.045	35.107	0.097	0.097	0.000	0.000	0.000	0.000
341	A	354	ILE	0	-0.019	-0.006	33.356	-0.238	-0.238	0.000	0.000	0.000	0.000
342	A	355	ALA	0	0.026	0.001	28.185	-0.025	-0.025	0.000	0.000	0.000	0.000
343	A	356	ARG	1	0.847	0.928	29.845	9.013	9.013	0.000	0.000	0.000	0.000
344	A	357	VAL	0	0.039	0.018	25.356	-0.161	-0.161	0.000	0.000	0.000	0.000
345	A	358	ILE	0	-0.081	-0.028	27.047	0.398	0.398	0.000	0.000	0.000	0.000
346	A	359	LYS	1	0.858	0.938	25.492	9.955	9.955	0.000	0.000	0.000	0.000
347	A	360	LYS	1	0.939	0.954	25.067	10.392	10.392	0.000	0.000	0.000	0.000
348	A	361	LYS	1	0.953	0.995	23.478	11.212	11.212	0.000	0.000	0.000	0.000
349	A	362	GLY	0	0.036	0.000	21.352	-0.014	-0.014	0.000	0.000	0.000	0.000
350	A	363	SER	0	-0.003	-0.024	22.376	0.186	0.186	0.000	0.000	0.000	0.000
351	A	364	GLY	0	0.085	0.055	23.358	0.252	0.252	0.000	0.000	0.000	0.000
352	A	365	ILE	0	-0.025	-0.005	24.798	0.242	0.242	0.000	0.000	0.000	0.000
353	A	366	LEU	0	0.115	0.053	27.792	-0.126	-0.126	0.000	0.000	0.000	0.000
354	A	367	SER	0	0.033	0.010	28.863	-0.100	-0.100	0.000	0.000	0.000	0.000
355	A	368	SER	0	-0.084	-0.051	26.564	-0.032	-0.032	0.000	0.000	0.000	0.000
356	A	369	LEU	0	0.035	0.021	24.223	-0.143	-0.143	0.000	0.000	0.000	0.000
357	A	370	LEU	0	0.041	0.027	28.070	0.073	0.073	0.000	0.000	0.000	0.000
358	A	371	ALA	0	-0.034	0.000	30.870	0.236	0.236	0.000	0.000	0.000	0.000
359	A	372	SER	0	-0.097	-0.047	27.959	-0.182	-0.182	0.000	0.000	0.000	0.000
360	A	373	ASN	0	-0.022	-0.014	29.505	0.091	0.091	0.000	0.000	0.000	0.000
361	A	374	ALA	0	0.018	0.017	27.032	0.033	0.033	0.000	0.000	0.000	0.000
362	A	375	TYR	0	0.007	0.017	19.419	0.132	0.132	0.000	0.000	0.000	0.000
363	A	376	LEU	0	0.015	0.000	21.451	0.291	0.291	0.000	0.000	0.000	0.000
364	A	377	GLU	-1	-0.799	-0.875	17.060	-18.327	-18.327	0.000	0.000	0.000	0.000
365	A	378	ILE	0	-0.023	-0.011	16.435	0.803	0.803	0.000	0.000	0.000	0.000
366	A	379	PRO	0	0.030	0.007	13.187	-1.152	-1.152	0.000	0.000	0.000	0.000
367	A	380	GLU	-1	-0.805	-0.911	7.926	-32.605	-32.605	0.000	0.000	0.000	0.000
368	A	381	ASP	-1	-0.928	-0.963	11.301	-21.757	-21.757	0.000	0.000	0.000	0.000
369	A	382	SER	0	0.018	0.020	13.643	1.597	1.597	0.000	0.000	0.000	0.000
370	A	383	GLU	-1	-0.898	-0.960	16.259	-16.072	-16.072	0.000	0.000	0.000	0.000
371	A	384	GLY	0	-0.045	-0.025	18.337	0.442	0.442	0.000	0.000	0.000	0.000
372	A	385	TYR	0	-0.023	-0.007	19.637	0.037	0.037	0.000	0.000	0.000	0.000
373	A	386	ARG	1	0.878	0.909	23.818	11.334	11.334	0.000	0.000	0.000	0.000
374	A	387	ARG	1	0.845	0.901	27.455	9.608	9.608	0.000	0.000	0.000	0.000
375	A	388	GLY	0	-0.020	-0.017	30.464	0.199	0.199	0.000	0.000	0.000	0.000
376	A	389	GLU	-1	-0.832	-0.886	25.739	-12.072	-12.072	0.000	0.000	0.000	0.000
377	A	390	GLU	-1	-0.847	-0.911	29.311	-9.825	-9.825	0.000	0.000	0.000	0.000
378	A	391	VAL	0	-0.024	-0.010	24.785	-0.444	-0.444	0.000	0.000	0.000	0.000
379	A	392	TRP	0	0.023	-0.003	23.828	0.581	0.581	0.000	0.000	0.000	0.000
380	A	393	ILE	0	-0.013	0.001	23.497	-0.644	-0.644	0.000	0.000	0.000	0.000
381	A	394	THR	0	-0.006	0.001	22.861	0.034	0.034	0.000	0.000	0.000	0.000
382	A	395	LEU	0	0.007	0.008	25.234	-0.051	-0.051	0.000	0.000	0.000	0.000
383	A	396	TYR	0	-0.056	-0.037	24.715	-0.407	-0.407	0.000	0.000	0.000	0.000

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