FMO DATABASE

FMODB ID: 66QKZ

Calculation Name: 5AWF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AWF

Chain ID: A

ChEMBL ID:

UniProt ID: P77522

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	385
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6522908.411067
FMO2-HF: Nuclear repulsion	6370904.32851
FMO2-HF: Total energy	-152004.082557
FMO2-MP2: Total energy	-152441.799984

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:34:LEU)

Summations of interaction energy for fragment #1(A:34:LEU)

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.
-4.438	-1.86	3.842	-1.476	-4.941	0

Interaction energy analysis for fragmet #1(A:34:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.001

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	36	LYS	1	0.971	0.972	3.668	-1.956	-0.767	-0.011	-0.517	-0.661	0.003
4	A	37	GLY	0	-0.056	-0.033	5.178	-0.470	-0.331	-0.001	-0.010	-0.128	0.000
5	A	38	ILE	0	0.074	0.038	3.944	-0.832	-0.551	0.001	-0.060	-0.222	0.000
6	A	39	ASN	0	0.050	0.023	5.558	0.099	0.099	0.000	0.000	0.000	0.000
7	A	40	GLU	-1	-0.773	-0.880	7.656	-0.294	-0.294	0.000	0.000	0.000	0.000
8	A	41	GLU	-1	-0.911	-0.968	9.696	-0.408	-0.408	0.000	0.000	0.000	0.000
9	A	42	VAL	0	-0.035	-0.002	3.218	-0.540	-0.066	0.060	-0.101	-0.432	0.000
10	A	43	VAL	0	0.005	0.002	5.507	-0.062	-0.062	0.000	0.000	0.000	0.000
11	A	44	ARG	1	0.829	0.878	7.128	0.311	0.311	0.000	0.000	0.000	0.000
12	A	45	ALA	0	-0.010	0.030	6.232	0.040	0.040	0.000	0.000	0.000	0.000
13	A	46	ILE	0	-0.069	-0.033	2.587	-0.637	-0.027	0.483	-0.165	-0.927	0.001
14	A	47	SER	0	-0.030	-0.039	6.426	0.101	0.101	0.000	0.000	0.000	0.000
15	A	48	ALA	0	0.033	0.011	9.960	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	49	LYS	1	0.938	0.987	7.609	0.527	0.527	0.000	0.000	0.000	0.000
17	A	50	ARG	1	0.875	0.936	6.677	0.520	0.520	0.000	0.000	0.000	0.000
18	A	51	ASN	0	0.015	0.006	12.579	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	52	GLU	-1	-0.775	-0.850	10.972	-0.244	-0.244	0.000	0.000	0.000	0.000
20	A	53	PRO	0	0.023	0.013	15.234	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	54	GLU	-1	-0.885	-0.958	16.860	-0.124	-0.124	0.000	0.000	0.000	0.000
22	A	55	TRP	0	0.014	0.006	17.718	0.001	0.001	0.000	0.000	0.000	0.000
23	A	56	MET	0	0.000	0.022	12.132	0.019	0.019	0.000	0.000	0.000	0.000
24	A	57	LEU	0	0.022	0.012	13.074	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	58	GLU	-1	-0.894	-0.967	13.281	-0.079	-0.079	0.000	0.000	0.000	0.000
26	A	59	PHE	0	0.024	0.024	12.573	0.018	0.018	0.000	0.000	0.000	0.000
27	A	60	ARG	1	0.766	0.849	7.824	0.242	0.242	0.000	0.000	0.000	0.000
28	A	61	LEU	0	-0.010	-0.005	10.774	0.013	0.013	0.000	0.000	0.000	0.000
29	A	62	ASN	0	-0.066	-0.043	12.690	0.013	0.013	0.000	0.000	0.000	0.000
30	A	63	ALA	0	-0.001	0.012	10.977	0.023	0.023	0.000	0.000	0.000	0.000
31	A	64	TYR	0	0.026	0.000	8.174	0.016	0.016	0.000	0.000	0.000	0.000
32	A	65	ARG	1	0.909	0.945	10.632	0.136	0.136	0.000	0.000	0.000	0.000
33	A	66	ALA	0	0.017	0.012	14.141	0.012	0.012	0.000	0.000	0.000	0.000
34	A	67	TRP	0	-0.035	-0.021	8.811	0.006	0.006	0.000	0.000	0.000	0.000
35	A	68	LEU	0	-0.060	-0.026	11.262	0.022	0.022	0.000	0.000	0.000	0.000
36	A	69	GLU	-1	-0.969	-0.971	13.978	0.046	0.046	0.000	0.000	0.000	0.000
37	A	70	MET	0	-0.144	-0.031	14.947	0.018	0.018	0.000	0.000	0.000	0.000
38	A	71	GLU	-1	-0.919	-0.956	15.885	0.233	0.233	0.000	0.000	0.000	0.000
39	A	72	GLU	-1	-0.946	-0.976	13.193	0.525	0.525	0.000	0.000	0.000	0.000
40	A	73	PRO	0	-0.024	0.014	15.310	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	74	HIS	1	0.958	0.928	17.030	-0.310	-0.310	0.000	0.000	0.000	0.000
42	A	75	TRP	0	-0.046	-0.001	20.430	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	76	LEU	0	-0.022	0.014	18.753	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	77	LYS	1	0.893	0.938	22.754	-0.191	-0.191	0.000	0.000	0.000	0.000
45	A	78	ALA	0	0.014	0.009	22.542	0.017	0.017	0.000	0.000	0.000	0.000
46	A	79	HIS	0	0.052	0.038	14.456	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	157	GLU	-1	-0.919	-0.975	28.363	0.008	0.008	0.000	0.000	0.000	0.000
48	A	158	LYS	1	0.903	0.936	28.734	0.005	0.005	0.000	0.000	0.000	0.000
49	A	159	LEU	0	-0.062	-0.001	30.332	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	160	ALA	0	0.020	0.020	31.428	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	161	GLU	-1	-0.846	-0.934	30.245	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	162	GLN	0	-0.015	-0.024	33.389	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	163	GLY	0	-0.010	-0.036	32.337	0.003	0.003	0.000	0.000	0.000	0.000
54	A	164	ILE	0	-0.013	-0.010	28.007	0.000	0.000	0.000	0.000	0.000	0.000
55	A	165	ILE	0	-0.024	0.002	23.434	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	166	PHE	0	0.006	0.002	21.242	0.008	0.008	0.000	0.000	0.000	0.000
57	A	167	CYS	0	-0.005	-0.005	19.384	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	168	SER	0	0.047	0.032	14.436	0.016	0.016	0.000	0.000	0.000	0.000
59	A	169	PHE	0	0.043	0.029	11.390	0.000	0.000	0.000	0.000	0.000	0.000
60	A	170	GLY	0	0.027	0.000	13.523	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	171	GLU	-1	-0.894	-0.964	14.193	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	172	ALA	0	0.029	0.023	17.664	0.002	0.002	0.000	0.000	0.000	0.000
63	A	173	ILE	0	-0.099	-0.046	14.283	0.000	0.000	0.000	0.000	0.000	0.000
64	A	174	HIS	0	-0.125	-0.078	17.632	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	175	ASP	-1	-0.863	-0.919	19.129	-0.086	-0.086	0.000	0.000	0.000	0.000
66	A	176	HIS	0	-0.042	-0.019	21.437	0.007	0.007	0.000	0.000	0.000	0.000
67	A	177	PRO	0	0.046	0.034	20.877	0.006	0.006	0.000	0.000	0.000	0.000
68	A	178	GLU	-1	-0.912	-0.978	21.928	-0.046	-0.046	0.000	0.000	0.000	0.000
69	A	179	LEU	0	-0.026	-0.011	23.922	0.007	0.007	0.000	0.000	0.000	0.000
70	A	180	VAL	0	0.032	0.015	17.609	0.010	0.010	0.000	0.000	0.000	0.000
71	A	181	ARG	1	0.926	0.965	20.323	0.061	0.061	0.000	0.000	0.000	0.000
72	A	182	LYS	1	0.872	0.942	21.389	0.006	0.006	0.000	0.000	0.000	0.000
73	A	183	TYR	0	-0.036	-0.056	22.375	0.004	0.004	0.000	0.000	0.000	0.000
74	A	184	LEU	0	-0.024	0.012	14.558	0.012	0.012	0.000	0.000	0.000	0.000
75	A	185	GLY	0	-0.040	-0.015	17.879	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	186	THR	0	-0.035	-0.017	18.538	0.002	0.002	0.000	0.000	0.000	0.000
77	A	187	VAL	0	-0.050	-0.017	21.048	0.003	0.003	0.000	0.000	0.000	0.000
78	A	188	VAL	0	-0.034	-0.015	16.414	0.008	0.008	0.000	0.000	0.000	0.000
79	A	189	PRO	0	0.025	0.027	16.943	0.001	0.001	0.000	0.000	0.000	0.000
80	A	190	GLY	0	0.058	0.024	14.279	0.026	0.026	0.000	0.000	0.000	0.000
81	A	191	ASN	0	-0.018	-0.040	14.627	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	192	ASP	-1	-0.831	-0.888	16.323	0.166	0.166	0.000	0.000	0.000	0.000
83	A	193	ASN	0	-0.028	-0.033	15.189	0.041	0.041	0.000	0.000	0.000	0.000
84	A	194	PHE	0	0.116	0.043	11.144	0.016	0.016	0.000	0.000	0.000	0.000
85	A	195	PHE	0	0.052	0.007	10.055	0.002	0.002	0.000	0.000	0.000	0.000
86	A	196	ALA	0	0.011	0.014	10.413	0.039	0.039	0.000	0.000	0.000	0.000
87	A	197	ALA	0	-0.043	-0.020	11.740	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	198	LEU	0	-0.023	-0.019	5.782	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	199	ASN	0	-0.098	-0.050	6.680	-0.049	-0.049	0.000	0.000	0.000	0.000
90	A	200	ALA	0	-0.001	0.005	8.271	-0.072	-0.072	0.000	0.000	0.000	0.000
91	A	201	ALA	0	0.019	0.002	7.350	-0.084	-0.084	0.000	0.000	0.000	0.000
92	A	202	VAL	0	-0.021	-0.014	2.121	0.278	-0.800	3.294	-0.452	-1.765	-0.004
93	A	203	ALA	0	-0.001	0.017	4.374	-0.333	-0.174	-0.001	-0.019	-0.138	0.000
94	A	204	SER	0	-0.075	-0.035	5.882	-0.118	-0.118	0.000	0.000	0.000	0.000
95	A	205	ASP	-1	-0.877	-0.945	8.199	-0.134	-0.134	0.000	0.000	0.000	0.000
96	A	206	GLY	0	0.041	0.013	10.249	0.050	0.050	0.000	0.000	0.000	0.000
97	A	207	THR	0	-0.029	-0.005	13.379	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	208	PHE	0	-0.008	-0.006	17.112	0.012	0.012	0.000	0.000	0.000	0.000
99	A	209	ILE	0	0.038	0.007	19.634	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	210	TYR	0	-0.052	-0.022	23.253	0.003	0.003	0.000	0.000	0.000	0.000
101	A	211	VAL	0	0.017	0.007	26.167	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	212	PRO	0	-0.014	0.019	29.729	0.001	0.001	0.000	0.000	0.000	0.000
103	A	213	LYS	1	0.896	0.919	32.541	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	214	GLY	0	-0.011	-0.002	35.617	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	215	VAL	0	-0.061	-0.007	34.156	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	216	ARG	1	0.930	0.962	34.667	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	217	CYS	0	-0.038	-0.020	31.003	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	218	PRO	0	-0.034	-0.003	33.244	0.003	0.003	0.000	0.000	0.000	0.000
109	A	219	MET	0	0.004	0.000	31.042	0.001	0.001	0.000	0.000	0.000	0.000
110	A	220	GLU	-1	-0.910	-0.956	29.710	0.052	0.052	0.000	0.000	0.000	0.000
111	A	221	LEU	0	-0.013	0.000	25.351	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	222	SER	0	0.056	0.019	24.043	0.014	0.014	0.000	0.000	0.000	0.000
113	A	223	THR	0	-0.037	-0.014	18.260	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	224	TYR	0	-0.102	-0.048	19.324	0.012	0.012	0.000	0.000	0.000	0.000
115	A	225	PHE	0	0.018	0.003	18.381	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	226	ARG	1	0.939	0.967	19.339	-0.068	-0.068	0.000	0.000	0.000	0.000
117	A	227	ILE	0	-0.044	-0.014	14.657	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	228	ASN	0	0.030	-0.001	18.281	0.029	0.029	0.000	0.000	0.000	0.000
119	A	229	ALA	0	-0.039	-0.005	14.697	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	230	GLU	-1	-0.847	-0.942	11.723	0.294	0.294	0.000	0.000	0.000	0.000
121	A	231	LYS	1	0.894	0.955	10.612	-0.457	-0.457	0.000	0.000	0.000	0.000
122	A	232	THR	0	0.031	-0.005	8.687	0.074	0.074	0.000	0.000	0.000	0.000
123	A	233	GLY	0	-0.010	-0.002	5.746	-0.107	-0.107	0.000	0.000	0.000	0.000
124	A	234	GLN	0	-0.038	-0.013	3.771	-0.350	-0.022	0.004	-0.068	-0.264	0.000
125	A	235	PHE	0	0.035	0.012	3.691	-0.438	0.038	0.013	-0.084	-0.404	0.000
126	A	236	GLU	-1	-0.929	-0.964	7.156	0.109	0.109	0.000	0.000	0.000	0.000
127	A	237	ARG	1	0.888	0.933	10.019	-0.087	-0.087	0.000	0.000	0.000	0.000
128	A	238	THR	0	0.006	0.012	12.811	-0.037	-0.037	0.000	0.000	0.000	0.000
129	A	239	ILE	0	-0.022	-0.003	16.497	0.008	0.008	0.000	0.000	0.000	0.000
130	A	240	LEU	0	0.002	0.009	19.285	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	241	VAL	0	0.004	-0.007	22.846	0.004	0.004	0.000	0.000	0.000	0.000
132	A	242	ALA	0	0.024	0.010	25.752	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	243	ASP	-1	-0.791	-0.903	29.359	0.011	0.011	0.000	0.000	0.000	0.000
134	A	244	GLU	-1	-0.971	-0.996	31.908	0.016	0.016	0.000	0.000	0.000	0.000
135	A	245	ASP	-1	-0.937	-0.956	35.500	0.015	0.015	0.000	0.000	0.000	0.000
136	A	246	SER	0	-0.022	0.016	32.315	0.000	0.000	0.000	0.000	0.000	0.000
137	A	247	TYR	0	-0.026	-0.022	33.355	0.003	0.003	0.000	0.000	0.000	0.000
138	A	248	VAL	0	0.044	0.022	27.812	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	249	SER	0	0.004	0.011	29.526	0.007	0.007	0.000	0.000	0.000	0.000
140	A	250	TYR	0	-0.005	-0.022	19.627	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	251	ILE	0	-0.020	-0.009	24.215	0.010	0.010	0.000	0.000	0.000	0.000
142	A	252	GLU	-1	-0.725	-0.852	18.198	0.182	0.182	0.000	0.000	0.000	0.000
143	A	253	GLY	0	0.007	-0.007	18.469	0.008	0.008	0.000	0.000	0.000	0.000
144	A	254	CYS	0	-0.069	-0.025	15.838	0.005	0.005	0.000	0.000	0.000	0.000
145	A	255	SER	0	0.053	0.016	18.142	0.013	0.013	0.000	0.000	0.000	0.000
146	A	256	ALA	0	-0.016	-0.001	15.258	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	257	PRO	0	0.047	0.029	16.674	0.023	0.023	0.000	0.000	0.000	0.000
148	A	258	VAL	0	-0.045	-0.026	13.254	0.039	0.039	0.000	0.000	0.000	0.000
149	A	259	ARG	1	0.939	0.980	8.901	-0.419	-0.419	0.000	0.000	0.000	0.000
150	A	260	ASP	-1	-0.900	-0.935	13.365	0.323	0.323	0.000	0.000	0.000	0.000
151	A	261	SER	0	-0.026	-0.009	9.483	-0.081	-0.081	0.000	0.000	0.000	0.000
152	A	262	TYR	0	-0.019	-0.023	12.206	0.020	0.020	0.000	0.000	0.000	0.000
153	A	263	GLN	0	-0.004	0.009	6.054	0.186	0.186	0.000	0.000	0.000	0.000
154	A	264	LEU	0	-0.016	-0.008	7.217	-0.323	-0.323	0.000	0.000	0.000	0.000
155	A	265	HIS	0	-0.032	-0.011	8.002	0.389	0.389	0.000	0.000	0.000	0.000
156	A	266	ALA	0	0.006	0.005	9.244	-0.146	-0.146	0.000	0.000	0.000	0.000
157	A	267	ALA	0	0.044	0.025	9.858	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	268	VAL	0	-0.026	-0.017	12.129	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	269	VAL	0	-0.017	-0.001	14.075	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	270	GLU	-1	-0.778	-0.896	16.961	0.077	0.077	0.000	0.000	0.000	0.000
161	A	271	VAL	0	0.021	0.012	19.767	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	272	ILE	0	-0.019	-0.011	22.570	0.002	0.002	0.000	0.000	0.000	0.000
163	A	273	ILE	0	0.009	0.009	26.091	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	274	HIS	0	0.067	0.044	29.540	0.000	0.000	0.000	0.000	0.000	0.000
165	A	275	LYS	1	0.969	0.977	32.396	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	276	ASN	0	-0.002	-0.027	36.170	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	277	ALA	0	0.001	0.038	32.844	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	278	GLU	-1	-0.945	-0.995	33.257	0.049	0.049	0.000	0.000	0.000	0.000
169	A	279	VAL	0	-0.002	-0.008	26.647	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	280	LYS	1	0.868	0.922	29.748	-0.067	-0.067	0.000	0.000	0.000	0.000
171	A	281	TYR	0	-0.023	-0.021	19.391	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	282	SER	0	-0.001	-0.009	25.574	0.004	0.004	0.000	0.000	0.000	0.000
173	A	283	THR	0	-0.053	-0.053	20.597	0.003	0.003	0.000	0.000	0.000	0.000
174	A	284	VAL	0	-0.003	0.002	22.441	0.001	0.001	0.000	0.000	0.000	0.000
175	A	285	GLN	0	-0.021	-0.016	16.807	0.011	0.011	0.000	0.000	0.000	0.000
176	A	286	ASN	0	-0.006	-0.006	19.971	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	287	TRP	0	0.004	-0.001	14.493	0.021	0.021	0.000	0.000	0.000	0.000
178	A	288	PHE	0	-0.004	-0.017	18.917	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	289	PRO	0	-0.055	-0.029	18.279	0.001	0.001	0.000	0.000	0.000	0.000
180	A	290	GLY	0	0.024	0.046	19.887	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	291	ASP	-1	-0.920	-0.963	21.841	0.189	0.189	0.000	0.000	0.000	0.000
182	A	292	ASN	0	-0.096	-0.073	22.704	0.002	0.002	0.000	0.000	0.000	0.000
183	A	293	ASN	0	0.088	0.056	16.742	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	294	THR	0	-0.004	0.020	14.592	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	295	GLY	0	-0.061	-0.044	17.635	0.010	0.010	0.000	0.000	0.000	0.000
186	A	296	GLY	0	0.098	-0.007	17.420	-0.038	-0.038	0.000	0.000	0.000	0.000
187	A	297	ILE	0	-0.025	-0.012	12.463	0.028	0.028	0.000	0.000	0.000	0.000
188	A	298	LEU	0	-0.008	0.000	12.168	-0.078	-0.078	0.000	0.000	0.000	0.000
189	A	299	ASN	0	0.035	0.028	12.820	0.123	0.123	0.000	0.000	0.000	0.000
190	A	300	PHE	0	-0.022	-0.011	12.523	-0.080	-0.080	0.000	0.000	0.000	0.000
191	A	301	VAL	0	0.026	0.016	13.496	0.026	0.026	0.000	0.000	0.000	0.000
192	A	302	THR	0	-0.026	-0.002	15.182	-0.041	-0.041	0.000	0.000	0.000	0.000
193	A	303	LYS	1	0.885	0.961	16.904	-0.228	-0.228	0.000	0.000	0.000	0.000
194	A	304	ARG	1	0.801	0.876	19.455	-0.140	-0.140	0.000	0.000	0.000	0.000
195	A	305	ALA	0	0.040	0.034	22.141	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	306	LEU	0	-0.052	-0.028	24.972	0.000	0.000	0.000	0.000	0.000	0.000
197	A	307	CYS	0	-0.014	0.007	27.398	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	308	GLU	-1	-0.874	-0.944	30.290	0.027	0.027	0.000	0.000	0.000	0.000
199	A	309	GLY	0	0.052	0.029	32.169	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	310	GLU	-1	-0.963	-0.992	34.342	0.028	0.028	0.000	0.000	0.000	0.000
201	A	311	ASN	0	-0.062	-0.042	37.723	0.000	0.000	0.000	0.000	0.000	0.000
202	A	312	SER	0	-0.050	0.003	32.053	0.002	0.002	0.000	0.000	0.000	0.000
203	A	313	LYS	1	0.932	0.970	33.801	-0.050	-0.050	0.000	0.000	0.000	0.000
204	A	314	MET	0	-0.017	-0.007	25.476	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	315	SER	0	-0.006	-0.007	29.875	0.003	0.003	0.000	0.000	0.000	0.000
206	A	316	TRP	0	0.001	-0.025	22.028	0.007	0.007	0.000	0.000	0.000	0.000
207	A	317	THR	0	-0.006	-0.012	26.995	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	318	GLN	0	0.022	-0.008	23.724	0.020	0.020	0.000	0.000	0.000	0.000
209	A	319	SER	0	0.026	0.047	25.255	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	320	GLU	-1	-0.833	-0.919	19.695	0.283	0.283	0.000	0.000	0.000	0.000
211	A	321	THR	0	0.045	-0.002	21.913	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	322	GLY	0	0.023	0.016	20.785	0.014	0.014	0.000	0.000	0.000	0.000
213	A	323	SER	0	-0.020	-0.015	17.512	0.016	0.016	0.000	0.000	0.000	0.000
214	A	324	ALA	0	-0.053	0.008	17.342	-0.032	-0.032	0.000	0.000	0.000	0.000
215	A	325	ILE	0	0.039	0.029	17.507	-0.039	-0.039	0.000	0.000	0.000	0.000
216	A	326	THR	0	-0.006	-0.001	17.503	0.061	0.061	0.000	0.000	0.000	0.000
217	A	327	TRP	0	-0.054	-0.029	16.761	-0.031	-0.031	0.000	0.000	0.000	0.000
218	A	328	LYS	1	0.875	0.919	18.272	-0.224	-0.224	0.000	0.000	0.000	0.000
219	A	329	TYR	0	-0.044	-0.044	20.635	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	330	PRO	0	0.000	0.025	21.870	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	331	SER	0	-0.025	-0.013	23.283	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	332	CYS	0	-0.009	0.019	25.527	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	333	ILE	0	-0.007	-0.004	25.849	0.000	0.000	0.000	0.000	0.000	0.000
224	A	334	LEU	0	0.006	-0.004	29.311	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	335	ARG	1	0.979	0.981	28.744	-0.044	-0.044	0.000	0.000	0.000	0.000
226	A	336	GLY	0	0.050	0.043	33.796	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	337	ASP	-1	-0.834	-0.881	36.174	0.036	0.036	0.000	0.000	0.000	0.000
228	A	338	ASN	0	-0.053	-0.048	39.369	0.000	0.000	0.000	0.000	0.000	0.000
229	A	339	SER	0	-0.014	-0.034	34.585	0.002	0.002	0.000	0.000	0.000	0.000
230	A	340	ILE	0	-0.028	-0.032	35.316	0.001	0.001	0.000	0.000	0.000	0.000
231	A	341	GLY	0	0.020	0.019	31.976	0.001	0.001	0.000	0.000	0.000	0.000
232	A	342	GLU	-1	-0.890	-0.958	31.494	0.062	0.062	0.000	0.000	0.000	0.000
233	A	343	PHE	0	-0.022	-0.019	25.658	0.007	0.007	0.000	0.000	0.000	0.000
234	A	344	TYR	0	0.022	0.016	29.854	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	345	SER	0	-0.050	-0.021	27.184	0.006	0.006	0.000	0.000	0.000	0.000
236	A	346	VAL	0	0.078	0.034	28.268	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	347	ALA	0	-0.002	-0.002	25.943	0.012	0.012	0.000	0.000	0.000	0.000
238	A	348	LEU	0	0.022	0.017	26.046	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	349	THR	0	-0.070	-0.041	24.801	0.017	0.017	0.000	0.000	0.000	0.000
240	A	350	SER	0	0.025	-0.001	25.815	-0.018	-0.018	0.000	0.000	0.000	0.000
241	A	351	GLY	0	0.083	0.037	25.937	0.017	0.017	0.000	0.000	0.000	0.000
242	A	352	HIS	0	0.042	-0.011	24.957	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	353	GLN	0	-0.002	0.033	21.751	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	354	GLN	0	-0.003	-0.024	22.473	-0.033	-0.033	0.000	0.000	0.000	0.000
245	A	355	ALA	0	0.004	0.009	22.159	0.028	0.028	0.000	0.000	0.000	0.000
246	A	356	ASP	-1	-0.828	-0.891	22.838	0.172	0.172	0.000	0.000	0.000	0.000
247	A	357	THR	0	0.033	0.006	22.874	0.021	0.021	0.000	0.000	0.000	0.000
248	A	358	GLY	0	0.036	0.026	24.865	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	359	THR	0	-0.031	-0.006	25.640	0.004	0.004	0.000	0.000	0.000	0.000
250	A	360	LYS	1	0.923	0.959	24.759	-0.147	-0.147	0.000	0.000	0.000	0.000
251	A	361	MET	0	0.008	0.031	28.263	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	362	ILE	0	-0.011	-0.010	28.631	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	363	HIS	0	0.030	0.032	31.851	0.001	0.001	0.000	0.000	0.000	0.000
254	A	364	ILE	0	-0.038	-0.036	31.921	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	365	GLY	0	0.091	0.061	36.113	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	366	LYS	1	0.887	0.926	38.221	-0.029	-0.029	0.000	0.000	0.000	0.000
257	A	367	ASN	0	-0.017	-0.010	41.040	0.000	0.000	0.000	0.000	0.000	0.000
258	A	368	THR	0	0.007	0.047	36.822	0.001	0.001	0.000	0.000	0.000	0.000
259	A	369	LYS	1	0.915	0.952	38.026	-0.055	-0.055	0.000	0.000	0.000	0.000
260	A	370	SER	0	-0.017	-0.046	34.167	0.002	0.002	0.000	0.000	0.000	0.000
261	A	371	THR	0	-0.007	-0.003	35.044	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	372	ILE	0	-0.059	-0.020	31.728	0.006	0.006	0.000	0.000	0.000	0.000
263	A	373	ILE	0	0.074	0.047	33.378	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	374	SER	0	-0.030	-0.020	31.002	0.010	0.010	0.000	0.000	0.000	0.000
265	A	375	LYS	1	0.886	0.952	31.931	-0.091	-0.091	0.000	0.000	0.000	0.000
266	A	376	GLY	0	-0.005	0.010	30.380	0.008	0.008	0.000	0.000	0.000	0.000
267	A	377	ILE	0	-0.005	-0.025	30.148	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	378	SER	0	-0.035	-0.032	29.796	0.014	0.014	0.000	0.000	0.000	0.000
269	A	379	ALA	0	0.107	0.052	30.268	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	380	GLY	0	0.010	0.042	30.416	0.012	0.012	0.000	0.000	0.000	0.000
271	A	381	HIS	0	0.000	-0.013	29.855	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	382	SER	0	-0.050	-0.021	27.240	0.004	0.004	0.000	0.000	0.000	0.000
273	A	383	GLN	0	0.027	0.020	27.400	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	384	ASN	0	0.022	0.020	26.962	0.022	0.022	0.000	0.000	0.000	0.000
275	A	385	SER	0	-0.030	-0.023	27.418	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	386	TYR	0	0.089	0.047	27.654	0.009	0.009	0.000	0.000	0.000	0.000
277	A	387	ARG	1	0.803	0.879	26.123	-0.173	-0.173	0.000	0.000	0.000	0.000
278	A	388	GLY	0	0.030	0.011	27.613	0.009	0.009	0.000	0.000	0.000	0.000
279	A	389	LEU	0	-0.082	-0.044	29.701	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	390	VAL	0	0.047	0.040	31.374	0.001	0.001	0.000	0.000	0.000	0.000
281	A	391	LYS	1	0.930	0.962	32.344	-0.079	-0.079	0.000	0.000	0.000	0.000
282	A	392	ILE	0	0.014	0.013	34.756	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	393	MET	0	-0.021	-0.013	32.999	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	394	PRO	0	0.023	-0.016	37.912	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	395	THR	0	-0.033	-0.023	38.769	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	396	ALA	0	-0.031	0.023	38.323	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	397	THR	0	-0.017	-0.022	40.436	0.001	0.001	0.000	0.000	0.000	0.000
288	A	398	ASN	0	-0.007	-0.020	43.694	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	399	ALA	0	0.004	0.025	39.759	0.000	0.000	0.000	0.000	0.000	0.000
290	A	400	ARG	1	0.949	0.959	40.525	-0.045	-0.045	0.000	0.000	0.000	0.000
291	A	401	ASN	0	-0.010	-0.021	36.103	0.001	0.001	0.000	0.000	0.000	0.000
292	A	402	PHE	0	-0.006	0.023	38.520	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	403	THR	0	-0.001	-0.013	35.071	0.005	0.005	0.000	0.000	0.000	0.000
294	A	404	GLN	0	0.015	0.009	36.688	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	405	CYS	0	-0.073	-0.044	33.698	0.005	0.005	0.000	0.000	0.000	0.000
296	A	406	ASP	-1	-0.785	-0.875	35.724	0.082	0.082	0.000	0.000	0.000	0.000
297	A	407	SER	0	-0.044	-0.030	34.652	0.010	0.010	0.000	0.000	0.000	0.000
298	A	408	MET	0	-0.014	0.007	34.757	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	409	LEU	0	-0.026	-0.015	34.565	0.008	0.008	0.000	0.000	0.000	0.000
300	A	410	ILE	0	0.012	0.003	33.773	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	411	GLY	0	0.022	0.005	35.485	0.005	0.005	0.000	0.000	0.000	0.000
302	A	412	ALA	0	-0.036	-0.037	37.916	0.001	0.001	0.000	0.000	0.000	0.000
303	A	413	ASN	0	-0.034	-0.014	34.886	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	414	CYS	0	0.000	0.054	32.357	0.005	0.005	0.000	0.000	0.000	0.000
305	A	415	GLY	0	-0.005	-0.014	32.267	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	416	ALA	0	0.007	0.019	31.812	0.010	0.010	0.000	0.000	0.000	0.000
307	A	417	HIS	1	0.775	0.860	30.260	-0.148	-0.148	0.000	0.000	0.000	0.000
308	A	418	THR	0	0.086	0.041	32.222	0.008	0.008	0.000	0.000	0.000	0.000
309	A	419	PHE	0	-0.063	-0.035	30.058	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	420	PRO	0	0.043	0.024	31.750	0.006	0.006	0.000	0.000	0.000	0.000
311	A	421	TYR	0	-0.026	-0.003	30.282	0.001	0.001	0.000	0.000	0.000	0.000
312	A	422	VAL	0	0.047	0.019	34.172	0.000	0.000	0.000	0.000	0.000	0.000
313	A	423	GLU	-1	-0.942	-0.963	33.374	0.081	0.081	0.000	0.000	0.000	0.000
314	A	424	CYS	0	-0.005	-0.001	37.426	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	425	ARG	1	0.949	0.970	36.140	-0.056	-0.056	0.000	0.000	0.000	0.000
316	A	426	ASN	0	0.017	0.051	41.664	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	427	ASN	0	0.039	0.007	43.801	0.002	0.002	0.000	0.000	0.000	0.000
318	A	428	SER	0	-0.033	-0.024	45.897	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	429	ALA	0	-0.041	-0.016	42.617	0.000	0.000	0.000	0.000	0.000	0.000
320	A	430	GLN	0	-0.032	-0.017	43.886	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	431	LEU	0	-0.028	-0.031	39.614	0.001	0.001	0.000	0.000	0.000	0.000
322	A	432	GLU	-1	-0.896	-0.928	41.746	0.054	0.054	0.000	0.000	0.000	0.000
323	A	433	HIS	0	-0.020	-0.027	36.041	0.003	0.003	0.000	0.000	0.000	0.000
324	A	434	GLU	-1	-0.900	-0.943	40.146	0.062	0.062	0.000	0.000	0.000	0.000
325	A	435	ALA	0	-0.025	-0.031	38.338	0.006	0.006	0.000	0.000	0.000	0.000
326	A	436	THR	0	0.014	0.021	39.301	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	437	THR	0	-0.011	-0.005	39.078	0.007	0.007	0.000	0.000	0.000	0.000
328	A	438	SER	0	-0.041	-0.024	39.297	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	439	ARG	1	0.876	0.926	39.349	-0.068	-0.068	0.000	0.000	0.000	0.000
330	A	440	ILE	0	0.059	0.045	37.381	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	441	GLY	0	-0.048	-0.030	41.188	0.001	0.001	0.000	0.000	0.000	0.000
332	A	442	GLU	-1	-0.807	-0.904	44.587	0.067	0.067	0.000	0.000	0.000	0.000
333	A	443	ASP	-1	-0.882	-0.943	46.326	0.051	0.051	0.000	0.000	0.000	0.000
334	A	444	GLN	0	-0.031	-0.023	44.142	0.000	0.000	0.000	0.000	0.000	0.000
335	A	445	LEU	0	0.057	0.036	41.254	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	446	PHE	0	0.034	0.014	44.821	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	447	TYR	0	-0.053	-0.021	48.027	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	448	CYS	0	-0.050	-0.030	44.757	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	449	LEU	0	0.040	0.026	43.677	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	450	GLN	0	-0.024	0.001	47.078	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	451	ARG	1	0.834	0.920	48.992	-0.044	-0.044	0.000	0.000	0.000	0.000
342	A	452	GLY	0	-0.036	-0.021	48.393	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	453	ILE	0	-0.059	-0.016	42.374	0.000	0.000	0.000	0.000	0.000	0.000
344	A	454	SER	0	0.035	0.009	40.373	0.001	0.001	0.000	0.000	0.000	0.000
345	A	455	GLU	-1	-0.868	-0.965	38.796	0.078	0.078	0.000	0.000	0.000	0.000
346	A	456	GLU	-1	-0.867	-0.934	34.849	0.084	0.084	0.000	0.000	0.000	0.000
347	A	457	ASP	-1	-0.915	-0.949	36.907	0.071	0.071	0.000	0.000	0.000	0.000
348	A	458	ALA	0	-0.046	-0.020	38.607	0.000	0.000	0.000	0.000	0.000	0.000
349	A	459	ILE	0	0.045	0.014	35.111	0.001	0.001	0.000	0.000	0.000	0.000
350	A	460	SER	0	-0.006	-0.002	34.708	0.004	0.004	0.000	0.000	0.000	0.000
351	A	461	MET	0	-0.037	-0.009	35.690	0.000	0.000	0.000	0.000	0.000	0.000
352	A	462	ILE	0	-0.026	-0.023	38.769	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	463	VAL	0	0.018	0.009	32.871	0.000	0.000	0.000	0.000	0.000	0.000
354	A	464	ASN	0	0.038	0.007	33.777	0.006	0.006	0.000	0.000	0.000	0.000
355	A	465	GLY	0	-0.053	-0.016	36.001	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	466	PHE	0	-0.024	-0.025	34.281	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	467	CYS	0	-0.032	-0.018	33.247	0.004	0.004	0.000	0.000	0.000	0.000
358	A	468	LYS	1	0.999	1.011	35.068	-0.059	-0.059	0.000	0.000	0.000	0.000
359	A	469	ASP	-1	-0.903	-0.928	37.240	0.067	0.067	0.000	0.000	0.000	0.000
360	A	470	VAL	0	-0.040	-0.003	31.038	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	471	PHE	0	0.002	-0.017	29.474	0.000	0.000	0.000	0.000	0.000	0.000
362	A	472	SER	0	-0.069	-0.076	33.509	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	473	GLU	-1	-0.918	-0.953	33.382	0.064	0.064	0.000	0.000	0.000	0.000
364	A	474	LEU	0	-0.080	-0.018	27.932	0.002	0.002	0.000	0.000	0.000	0.000
365	A	475	PRO	0	0.038	0.029	29.631	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	476	LEU	0	0.050	0.026	31.753	0.004	0.004	0.000	0.000	0.000	0.000
367	A	477	GLU	-1	-0.857	-0.932	30.646	0.056	0.056	0.000	0.000	0.000	0.000
368	A	478	PHE	0	0.036	-0.012	25.366	0.006	0.006	0.000	0.000	0.000	0.000
369	A	479	ALA	0	0.015	0.016	28.918	0.010	0.010	0.000	0.000	0.000	0.000
370	A	480	VAL	0	-0.038	-0.020	31.473	0.005	0.005	0.000	0.000	0.000	0.000
371	A	481	GLU	-1	-0.869	-0.911	25.331	0.099	0.099	0.000	0.000	0.000	0.000
372	A	482	ALA	0	-0.012	-0.014	26.989	0.008	0.008	0.000	0.000	0.000	0.000
373	A	483	GLN	0	-0.001	0.005	28.034	0.006	0.006	0.000	0.000	0.000	0.000
374	A	484	LYS	1	0.932	0.963	29.995	-0.071	-0.071	0.000	0.000	0.000	0.000
375	A	485	LEU	0	-0.038	-0.015	23.451	0.003	0.003	0.000	0.000	0.000	0.000
376	A	486	LEU	0	0.029	0.019	26.959	0.008	0.008	0.000	0.000	0.000	0.000
377	A	487	ALA	0	-0.019	-0.013	28.431	0.002	0.002	0.000	0.000	0.000	0.000
378	A	488	ILE	0	-0.020	-0.011	25.684	0.000	0.000	0.000	0.000	0.000	0.000
379	A	489	SER	0	-0.042	-0.009	25.231	0.006	0.006	0.000	0.000	0.000	0.000
380	A	490	LEU	0	-0.031	-0.022	26.879	0.003	0.003	0.000	0.000	0.000	0.000
381	A	491	GLU	-1	-0.915	-0.954	30.127	0.100	0.100	0.000	0.000	0.000	0.000
382	A	492	HIS	0	-0.009	0.002	25.441	0.000	0.000	0.000	0.000	0.000	0.000
383	A	493	SER	0	-0.037	-0.021	26.367	0.008	0.008	0.000	0.000	0.000	0.000
384	A	494	VAL	0	-0.082	-0.031	28.456	0.003	0.003	0.000	0.000	0.000	0.000
385	A	495	GLY	0	-0.005	0.002	31.925	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:LEU)