FMO DATABASE

FMODB ID: R5J68

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	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	385
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6527982.579715
FMO2-HF: Nuclear repulsion	6375974.880451
FMO2-HF: Total energy	-152007.699264
FMO2-MP2: Total energy	-152445.254798

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.
-3.799	-2.583	5.976	-1.682	-5.509	-0.001

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 : 0.031 / q_NPA : 0.003

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	0.940	0.980	3.860	-1.652	-0.517	-0.006	-0.562	-0.567	0.003
4	A	37	GLY	0	-0.010	-0.035	4.297	0.288	0.454	-0.001	-0.018	-0.147	0.000
5	A	38	ILE	0	0.043	0.037	3.785	-1.168	-0.848	0.003	-0.095	-0.228	0.000
6	A	39	ASN	0	0.020	0.002	6.059	0.146	0.146	0.000	0.000	0.000	0.000
7	A	40	GLU	-1	-0.737	-0.828	8.105	-0.409	-0.409	0.000	0.000	0.000	0.000
8	A	41	GLU	-1	-0.878	-0.952	10.311	-0.462	-0.462	0.000	0.000	0.000	0.000
9	A	42	VAL	0	-0.012	0.000	3.916	-0.250	-0.037	0.001	-0.030	-0.185	0.000
10	A	43	VAL	0	0.018	0.007	5.872	-0.130	-0.130	0.000	0.000	0.000	0.000
11	A	44	ARG	1	0.819	0.891	7.478	0.421	0.421	0.000	0.000	0.000	0.000
12	A	45	ALA	0	-0.020	0.014	6.978	0.071	0.071	0.000	0.000	0.000	0.000
13	A	46	ILE	0	-0.057	-0.022	2.300	-0.715	-0.304	1.120	-0.265	-1.266	-0.001
14	A	47	SER	0	0.020	-0.013	5.977	0.162	0.162	0.000	0.000	0.000	0.000
15	A	48	ALA	0	0.017	0.016	9.614	-0.053	-0.053	0.000	0.000	0.000	0.000
16	A	49	LYS	1	0.889	0.952	7.471	0.620	0.620	0.000	0.000	0.000	0.000
17	A	50	ARG	1	0.850	0.910	6.200	0.628	0.628	0.000	0.000	0.000	0.000
18	A	51	ASN	0	0.013	0.010	12.807	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	52	GLU	-1	-0.768	-0.829	10.673	-0.394	-0.394	0.000	0.000	0.000	0.000
20	A	53	PRO	0	0.029	0.010	15.083	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	54	GLU	-1	-0.903	-0.957	16.857	-0.175	-0.175	0.000	0.000	0.000	0.000
22	A	55	TRP	0	0.013	0.000	17.397	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	56	MET	0	-0.004	0.018	11.661	0.023	0.023	0.000	0.000	0.000	0.000
24	A	57	LEU	0	0.007	0.001	12.630	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	58	GLU	-1	-0.867	-0.938	13.148	-0.165	-0.165	0.000	0.000	0.000	0.000
26	A	59	PHE	0	0.026	0.026	12.386	0.010	0.010	0.000	0.000	0.000	0.000
27	A	60	ARG	1	0.755	0.839	8.436	0.397	0.397	0.000	0.000	0.000	0.000
28	A	61	LEU	0	-0.026	-0.007	10.715	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	62	ASN	0	-0.109	-0.080	12.947	0.020	0.020	0.000	0.000	0.000	0.000
30	A	63	ALA	0	0.034	0.027	11.061	0.022	0.022	0.000	0.000	0.000	0.000
31	A	64	TYR	0	-0.007	-0.012	8.646	0.006	0.006	0.000	0.000	0.000	0.000
32	A	65	ARG	1	0.827	0.877	10.805	0.236	0.236	0.000	0.000	0.000	0.000
33	A	66	ALA	0	0.022	0.007	14.503	0.022	0.022	0.000	0.000	0.000	0.000
34	A	67	TRP	0	-0.022	-0.021	8.847	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	68	LEU	0	-0.038	-0.015	12.242	0.027	0.027	0.000	0.000	0.000	0.000
36	A	69	GLU	-1	-0.979	-0.969	14.535	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	70	MET	0	-0.133	-0.042	14.900	0.023	0.023	0.000	0.000	0.000	0.000
38	A	71	GLU	-1	-0.884	-0.941	15.868	0.174	0.174	0.000	0.000	0.000	0.000
39	A	72	GLU	-1	-0.863	-0.920	12.842	0.440	0.440	0.000	0.000	0.000	0.000
40	A	73	PRO	0	-0.043	-0.014	15.755	0.003	0.003	0.000	0.000	0.000	0.000
41	A	74	HIS	1	0.905	0.916	16.720	-0.274	-0.274	0.000	0.000	0.000	0.000
42	A	75	TRP	0	-0.033	-0.001	20.434	0.002	0.002	0.000	0.000	0.000	0.000
43	A	76	LEU	0	-0.052	-0.008	18.559	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	77	LYS	1	0.849	0.909	22.462	-0.176	-0.176	0.000	0.000	0.000	0.000
45	A	78	ALA	0	0.045	0.013	22.037	0.023	0.023	0.000	0.000	0.000	0.000
46	A	79	HIS	0	-0.032	0.010	14.544	0.015	0.015	0.000	0.000	0.000	0.000
47	A	157	GLU	-1	-0.776	-0.883	27.851	0.001	0.001	0.000	0.000	0.000	0.000
48	A	158	LYS	1	0.765	0.844	28.783	0.002	0.002	0.000	0.000	0.000	0.000
49	A	159	LEU	0	-0.017	0.019	30.297	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	160	ALA	0	0.001	0.003	31.299	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	161	GLU	-1	-0.845	-0.931	29.620	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	162	GLN	0	-0.067	-0.028	32.956	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	163	GLY	0	-0.011	-0.030	32.117	0.002	0.002	0.000	0.000	0.000	0.000
54	A	164	ILE	0	-0.017	-0.003	27.593	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	165	ILE	0	-0.035	-0.005	23.328	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	166	PHE	0	0.000	-0.017	21.354	0.006	0.006	0.000	0.000	0.000	0.000
57	A	167	CYS	0	-0.033	-0.002	19.181	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	168	SER	0	0.046	0.023	13.944	0.002	0.002	0.000	0.000	0.000	0.000
59	A	169	PHE	0	-0.010	-0.011	10.646	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	170	GLY	0	0.025	0.002	13.119	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	171	GLU	-1	-0.859	-0.933	13.838	-0.107	-0.107	0.000	0.000	0.000	0.000
62	A	172	ALA	0	0.040	0.025	17.384	0.001	0.001	0.000	0.000	0.000	0.000
63	A	173	ILE	0	-0.071	-0.038	14.472	0.002	0.002	0.000	0.000	0.000	0.000
64	A	174	HIS	0	-0.096	-0.054	17.475	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	175	ASP	-1	-0.875	-0.927	19.082	-0.104	-0.104	0.000	0.000	0.000	0.000
66	A	176	HIS	0	-0.029	-0.019	21.459	0.010	0.010	0.000	0.000	0.000	0.000
67	A	177	PRO	0	0.049	0.030	20.757	0.005	0.005	0.000	0.000	0.000	0.000
68	A	178	GLU	-1	-0.925	-0.976	21.873	-0.088	-0.088	0.000	0.000	0.000	0.000
69	A	179	LEU	0	-0.024	-0.013	24.118	0.006	0.006	0.000	0.000	0.000	0.000
70	A	180	VAL	0	0.019	0.011	17.387	0.008	0.008	0.000	0.000	0.000	0.000
71	A	181	ARG	1	0.941	0.972	20.365	0.109	0.109	0.000	0.000	0.000	0.000
72	A	182	LYS	1	0.858	0.949	21.349	0.034	0.034	0.000	0.000	0.000	0.000
73	A	183	TYR	0	-0.031	-0.048	22.072	0.009	0.009	0.000	0.000	0.000	0.000
74	A	184	LEU	0	-0.009	0.004	14.487	0.011	0.011	0.000	0.000	0.000	0.000
75	A	185	GLY	0	-0.035	-0.022	17.771	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	186	THR	0	-0.066	-0.024	18.487	0.005	0.005	0.000	0.000	0.000	0.000
77	A	187	VAL	0	-0.047	-0.022	20.735	0.006	0.006	0.000	0.000	0.000	0.000
78	A	188	VAL	0	-0.043	-0.027	16.355	0.014	0.014	0.000	0.000	0.000	0.000
79	A	189	PRO	0	0.040	0.026	17.005	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	190	GLY	0	0.043	0.010	14.328	0.015	0.015	0.000	0.000	0.000	0.000
81	A	191	ASN	0	-0.004	-0.019	14.239	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	192	ASP	-1	-0.842	-0.877	16.464	0.091	0.091	0.000	0.000	0.000	0.000
83	A	193	ASN	0	-0.004	-0.021	14.917	0.036	0.036	0.000	0.000	0.000	0.000
84	A	194	PHE	0	0.104	0.038	10.763	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	195	PHE	0	0.033	-0.001	9.912	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	196	ALA	0	-0.002	-0.001	10.361	0.006	0.006	0.000	0.000	0.000	0.000
87	A	197	ALA	0	-0.001	0.004	11.906	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	198	LEU	0	-0.029	-0.021	5.411	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	199	ASN	0	-0.062	-0.033	6.487	-0.048	-0.048	0.000	0.000	0.000	0.000
90	A	200	ALA	0	0.005	0.006	8.499	-0.060	-0.060	0.000	0.000	0.000	0.000
91	A	201	ALA	0	0.033	0.010	6.976	-0.079	-0.079	0.000	0.000	0.000	0.000
92	A	202	VAL	0	-0.012	-0.006	2.244	0.705	-1.232	4.828	-0.554	-2.336	-0.003
93	A	203	ALA	0	-0.002	0.014	4.471	-0.203	-0.090	-0.001	-0.004	-0.108	0.000
94	A	204	SER	0	-0.045	-0.029	5.975	-0.118	-0.118	0.000	0.000	0.000	0.000
95	A	205	ASP	-1	-0.871	-0.929	7.456	-0.215	-0.215	0.000	0.000	0.000	0.000
96	A	206	GLY	0	0.028	0.018	9.922	0.024	0.024	0.000	0.000	0.000	0.000
97	A	207	THR	0	-0.006	0.003	12.936	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	208	PHE	0	-0.005	-0.012	16.701	0.006	0.006	0.000	0.000	0.000	0.000
99	A	209	ILE	0	0.016	0.001	19.117	0.001	0.001	0.000	0.000	0.000	0.000
100	A	210	TYR	0	-0.042	-0.037	22.776	0.000	0.000	0.000	0.000	0.000	0.000
101	A	211	VAL	0	0.023	0.013	25.781	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	212	PRO	0	0.026	0.023	29.373	0.001	0.001	0.000	0.000	0.000	0.000
103	A	213	LYS	1	0.816	0.869	32.273	0.016	0.016	0.000	0.000	0.000	0.000
104	A	214	GLY	0	-0.020	-0.001	35.524	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	215	VAL	0	-0.055	-0.008	33.650	0.001	0.001	0.000	0.000	0.000	0.000
106	A	216	ARG	1	0.883	0.934	33.995	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	217	CYS	0	-0.037	-0.030	30.302	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	218	PRO	0	-0.031	-0.006	32.400	0.003	0.003	0.000	0.000	0.000	0.000
109	A	219	MET	0	-0.025	-0.012	30.807	0.002	0.002	0.000	0.000	0.000	0.000
110	A	220	GLU	-1	-0.827	-0.890	29.124	0.045	0.045	0.000	0.000	0.000	0.000
111	A	221	LEU	0	-0.002	0.008	24.840	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	222	SER	0	0.002	-0.019	23.766	0.012	0.012	0.000	0.000	0.000	0.000
113	A	223	THR	0	0.025	0.020	18.361	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	224	TYR	0	-0.110	-0.049	19.176	0.017	0.017	0.000	0.000	0.000	0.000
115	A	225	PHE	0	0.011	-0.002	18.399	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	226	ARG	1	0.842	0.905	19.536	-0.089	-0.089	0.000	0.000	0.000	0.000
117	A	227	ILE	0	-0.037	-0.020	15.071	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	228	ASN	0	0.011	-0.007	18.021	0.030	0.030	0.000	0.000	0.000	0.000
119	A	229	ALA	0	-0.022	-0.001	14.835	0.000	0.000	0.000	0.000	0.000	0.000
120	A	230	GLU	-1	-0.798	-0.894	11.474	0.552	0.552	0.000	0.000	0.000	0.000
121	A	231	LYS	1	0.843	0.915	10.122	-0.627	-0.627	0.000	0.000	0.000	0.000
122	A	232	THR	0	0.014	0.009	8.975	0.158	0.158	0.000	0.000	0.000	0.000
123	A	233	GLY	0	0.016	0.010	5.856	-0.118	-0.118	0.000	0.000	0.000	0.000
124	A	234	GLN	0	0.014	0.012	3.930	-0.417	-0.226	0.000	-0.024	-0.166	0.000
125	A	235	PHE	0	0.019	0.011	3.423	-0.576	0.028	0.032	-0.130	-0.506	0.000
126	A	236	GLU	-1	-0.874	-0.944	6.574	0.037	0.037	0.000	0.000	0.000	0.000
127	A	237	ARG	1	0.828	0.900	9.512	0.047	0.047	0.000	0.000	0.000	0.000
128	A	238	THR	0	0.010	0.010	12.216	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	239	ILE	0	-0.032	-0.013	15.851	0.007	0.007	0.000	0.000	0.000	0.000
130	A	240	LEU	0	0.008	0.011	18.846	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	241	VAL	0	-0.008	-0.012	22.440	0.004	0.004	0.000	0.000	0.000	0.000
132	A	242	ALA	0	0.023	0.015	25.512	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	243	ASP	-1	-0.775	-0.862	29.127	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	244	GLU	-1	-0.888	-0.959	31.647	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	245	ASP	-1	-0.856	-0.936	35.275	0.001	0.001	0.000	0.000	0.000	0.000
136	A	246	SER	0	-0.044	0.010	32.125	0.001	0.001	0.000	0.000	0.000	0.000
137	A	247	TYR	0	-0.005	-0.030	32.753	0.004	0.004	0.000	0.000	0.000	0.000
138	A	248	VAL	0	0.027	0.012	27.313	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	249	SER	0	-0.041	-0.027	28.784	0.005	0.005	0.000	0.000	0.000	0.000
140	A	250	TYR	0	0.002	-0.021	19.202	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	251	ILE	0	-0.025	-0.003	24.098	0.009	0.009	0.000	0.000	0.000	0.000
142	A	252	GLU	-1	-0.696	-0.795	18.065	0.150	0.150	0.000	0.000	0.000	0.000
143	A	253	GLY	0	0.042	0.014	18.029	0.007	0.007	0.000	0.000	0.000	0.000
144	A	254	CYS	0	-0.041	-0.021	15.910	0.012	0.012	0.000	0.000	0.000	0.000
145	A	255	SER	0	0.062	0.031	18.463	0.010	0.010	0.000	0.000	0.000	0.000
146	A	256	ALA	0	-0.008	0.000	15.748	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	257	PRO	0	0.044	0.019	16.540	0.021	0.021	0.000	0.000	0.000	0.000
148	A	258	VAL	0	-0.037	-0.032	12.653	0.048	0.048	0.000	0.000	0.000	0.000
149	A	259	ARG	1	0.851	0.910	7.583	-0.896	-0.896	0.000	0.000	0.000	0.000
150	A	260	ASP	-1	-0.876	-0.922	13.351	0.398	0.398	0.000	0.000	0.000	0.000
151	A	261	SER	0	-0.031	-0.035	10.063	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	262	TYR	0	-0.030	-0.031	12.094	0.053	0.053	0.000	0.000	0.000	0.000
153	A	263	GLN	0	-0.020	0.007	6.684	-0.058	-0.058	0.000	0.000	0.000	0.000
154	A	264	LEU	0	-0.023	-0.010	7.863	-0.359	-0.359	0.000	0.000	0.000	0.000
155	A	265	HIS	0	0.030	0.020	8.368	0.353	0.353	0.000	0.000	0.000	0.000
156	A	266	ALA	0	0.008	0.009	8.589	-0.129	-0.129	0.000	0.000	0.000	0.000
157	A	267	ALA	0	0.013	0.012	9.545	-0.065	-0.065	0.000	0.000	0.000	0.000
158	A	268	VAL	0	-0.022	-0.015	11.631	0.000	0.000	0.000	0.000	0.000	0.000
159	A	269	VAL	0	-0.029	-0.009	13.769	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	270	GLU	-1	-0.711	-0.834	16.979	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	271	VAL	0	0.021	0.004	19.569	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	272	ILE	0	-0.024	-0.014	22.769	0.001	0.001	0.000	0.000	0.000	0.000
163	A	273	ILE	0	0.020	0.021	26.133	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	274	HIS	0	0.030	0.028	29.452	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	275	LYS	1	0.854	0.909	32.421	0.000	0.000	0.000	0.000	0.000	0.000
166	A	276	ASN	0	-0.048	-0.042	36.240	0.000	0.000	0.000	0.000	0.000	0.000
167	A	277	ALA	0	-0.008	0.038	32.755	0.001	0.001	0.000	0.000	0.000	0.000
168	A	278	GLU	-1	-0.893	-0.952	33.043	0.032	0.032	0.000	0.000	0.000	0.000
169	A	279	VAL	0	-0.006	-0.010	26.299	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	280	LYS	1	0.831	0.911	29.001	-0.057	-0.057	0.000	0.000	0.000	0.000
171	A	281	TYR	0	-0.018	-0.047	18.703	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	282	SER	0	0.022	0.006	25.227	0.007	0.007	0.000	0.000	0.000	0.000
173	A	283	THR	0	-0.058	-0.053	20.106	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	284	VAL	0	-0.002	-0.005	22.203	0.003	0.003	0.000	0.000	0.000	0.000
175	A	285	GLN	0	-0.062	-0.040	16.685	0.014	0.014	0.000	0.000	0.000	0.000
176	A	286	ASN	0	0.005	-0.001	19.883	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	287	TRP	0	-0.030	-0.026	15.353	0.025	0.025	0.000	0.000	0.000	0.000
178	A	288	PHE	0	0.016	-0.002	18.779	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	289	PRO	0	-0.042	-0.007	18.048	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	290	GLY	0	-0.012	0.017	19.510	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	291	ASP	-1	-0.912	-0.958	21.597	0.239	0.239	0.000	0.000	0.000	0.000
182	A	292	ASN	0	-0.064	-0.073	22.856	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	293	ASN	0	0.020	0.043	17.045	0.028	0.028	0.000	0.000	0.000	0.000
184	A	294	THR	0	0.046	0.036	14.928	0.034	0.034	0.000	0.000	0.000	0.000
185	A	295	GLY	0	-0.048	-0.030	18.181	0.016	0.016	0.000	0.000	0.000	0.000
186	A	296	GLY	0	0.021	-0.018	17.568	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	297	ILE	0	0.035	0.023	12.031	0.023	0.023	0.000	0.000	0.000	0.000
188	A	298	LEU	0	-0.007	0.008	12.141	-0.097	-0.097	0.000	0.000	0.000	0.000
189	A	299	ASN	0	0.001	0.000	12.864	0.107	0.107	0.000	0.000	0.000	0.000
190	A	300	PHE	0	0.001	-0.008	12.540	-0.071	-0.071	0.000	0.000	0.000	0.000
191	A	301	VAL	0	-0.009	0.006	13.416	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	302	THR	0	-0.008	0.007	14.922	-0.037	-0.037	0.000	0.000	0.000	0.000
193	A	303	LYS	1	0.808	0.897	16.568	-0.175	-0.175	0.000	0.000	0.000	0.000
194	A	304	ARG	1	0.768	0.854	19.284	-0.067	-0.067	0.000	0.000	0.000	0.000
195	A	305	ALA	0	0.043	0.032	22.025	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	306	LEU	0	-0.041	-0.020	24.854	0.001	0.001	0.000	0.000	0.000	0.000
197	A	307	CYS	0	0.005	0.020	27.493	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	308	GLU	-1	-0.849	-0.905	29.753	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	309	GLY	0	0.059	0.006	31.662	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	310	GLU	-1	-0.837	-0.899	34.288	0.009	0.009	0.000	0.000	0.000	0.000
201	A	311	ASN	0	-0.051	-0.050	37.834	0.000	0.000	0.000	0.000	0.000	0.000
202	A	312	SER	0	-0.027	0.012	32.180	0.002	0.002	0.000	0.000	0.000	0.000
203	A	313	LYS	1	0.879	0.927	33.282	-0.038	-0.038	0.000	0.000	0.000	0.000
204	A	314	MET	0	-0.002	0.013	24.940	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	315	SER	0	-0.023	-0.034	29.287	0.004	0.004	0.000	0.000	0.000	0.000
206	A	316	TRP	0	0.017	-0.002	21.453	0.006	0.006	0.000	0.000	0.000	0.000
207	A	317	THR	0	-0.008	-0.017	26.539	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	318	GLN	0	-0.003	-0.003	21.715	0.021	0.021	0.000	0.000	0.000	0.000
209	A	319	SER	0	0.063	0.035	24.977	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	320	GLU	-1	-0.790	-0.867	20.022	0.277	0.277	0.000	0.000	0.000	0.000
211	A	321	THR	0	0.038	0.000	22.039	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	322	GLY	0	0.058	0.031	20.412	0.011	0.011	0.000	0.000	0.000	0.000
213	A	323	SER	0	-0.048	-0.035	17.975	0.034	0.034	0.000	0.000	0.000	0.000
214	A	324	ALA	0	-0.041	0.003	17.363	-0.034	-0.034	0.000	0.000	0.000	0.000
215	A	325	ILE	0	-0.008	-0.002	17.645	-0.041	-0.041	0.000	0.000	0.000	0.000
216	A	326	THR	0	-0.015	-0.001	17.562	0.059	0.059	0.000	0.000	0.000	0.000
217	A	327	TRP	0	-0.066	-0.039	16.670	-0.028	-0.028	0.000	0.000	0.000	0.000
218	A	328	LYS	1	0.859	0.919	17.973	-0.205	-0.205	0.000	0.000	0.000	0.000
219	A	329	TYR	0	0.003	-0.032	20.363	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	330	PRO	0	0.043	0.047	21.510	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	331	SER	0	-0.046	-0.014	23.055	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	332	CYS	0	-0.009	0.002	25.296	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	333	ILE	0	-0.006	-0.002	26.041	0.000	0.000	0.000	0.000	0.000	0.000
224	A	334	LEU	0	0.023	0.009	29.273	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	335	ARG	1	0.896	0.931	28.681	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	336	GLY	0	0.029	0.030	33.496	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	337	ASP	-1	-0.802	-0.902	36.164	0.018	0.018	0.000	0.000	0.000	0.000
228	A	338	ASN	0	-0.062	-0.046	39.206	0.000	0.000	0.000	0.000	0.000	0.000
229	A	339	SER	0	-0.034	-0.002	34.643	0.002	0.002	0.000	0.000	0.000	0.000
230	A	340	ILE	0	-0.003	-0.020	35.150	0.002	0.002	0.000	0.000	0.000	0.000
231	A	341	GLY	0	0.040	0.018	31.775	0.000	0.000	0.000	0.000	0.000	0.000
232	A	342	GLU	-1	-0.843	-0.904	31.381	0.048	0.048	0.000	0.000	0.000	0.000
233	A	343	PHE	0	-0.016	-0.019	25.387	0.004	0.004	0.000	0.000	0.000	0.000
234	A	344	TYR	0	0.000	0.002	29.674	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	345	SER	0	-0.008	-0.015	26.966	0.009	0.009	0.000	0.000	0.000	0.000
236	A	346	VAL	0	0.029	0.018	28.198	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	347	ALA	0	-0.021	-0.015	25.909	0.011	0.011	0.000	0.000	0.000	0.000
238	A	348	LEU	0	0.028	0.026	26.569	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	349	THR	0	-0.037	0.002	24.665	0.015	0.015	0.000	0.000	0.000	0.000
240	A	350	SER	0	0.029	-0.006	25.961	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	351	GLY	0	0.053	0.028	26.263	0.017	0.017	0.000	0.000	0.000	0.000
242	A	352	HIS	0	0.029	-0.004	25.225	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	353	GLN	0	0.011	0.035	22.014	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	354	GLN	0	-0.009	-0.018	22.576	-0.036	-0.036	0.000	0.000	0.000	0.000
245	A	355	ALA	0	0.017	0.008	22.347	0.024	0.024	0.000	0.000	0.000	0.000
246	A	356	ASP	-1	-0.797	-0.846	22.727	0.142	0.142	0.000	0.000	0.000	0.000
247	A	357	THR	0	-0.005	-0.017	22.646	0.018	0.018	0.000	0.000	0.000	0.000
248	A	358	GLY	0	0.040	0.030	24.546	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	359	THR	0	-0.011	-0.006	25.359	0.002	0.002	0.000	0.000	0.000	0.000
250	A	360	LYS	1	0.886	0.945	24.137	-0.117	-0.117	0.000	0.000	0.000	0.000
251	A	361	MET	0	0.006	0.031	28.205	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	362	ILE	0	-0.024	-0.016	28.518	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	363	HIS	0	0.043	0.035	31.755	0.000	0.000	0.000	0.000	0.000	0.000
254	A	364	ILE	0	-0.049	-0.031	31.708	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	365	GLY	0	0.110	0.075	36.056	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	366	LYS	1	0.810	0.897	38.195	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	367	ASN	0	-0.052	-0.042	40.983	0.000	0.000	0.000	0.000	0.000	0.000
258	A	368	THR	0	-0.028	0.014	36.775	0.002	0.002	0.000	0.000	0.000	0.000
259	A	369	LYS	1	0.866	0.915	37.634	-0.043	-0.043	0.000	0.000	0.000	0.000
260	A	370	SER	0	0.032	-0.010	34.163	0.002	0.002	0.000	0.000	0.000	0.000
261	A	371	THR	0	-0.033	-0.014	34.466	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	372	ILE	0	-0.041	-0.005	31.494	0.003	0.003	0.000	0.000	0.000	0.000
263	A	373	ILE	0	0.058	0.036	32.941	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	374	SER	0	-0.022	-0.020	31.065	0.009	0.009	0.000	0.000	0.000	0.000
265	A	375	LYS	1	0.817	0.904	31.594	-0.083	-0.083	0.000	0.000	0.000	0.000
266	A	376	GLY	0	0.008	0.012	30.400	0.008	0.008	0.000	0.000	0.000	0.000
267	A	377	ILE	0	0.020	-0.006	30.233	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	378	SER	0	-0.034	-0.012	29.849	0.011	0.011	0.000	0.000	0.000	0.000
269	A	379	ALA	0	0.102	0.048	30.577	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	380	GLY	0	0.037	0.017	30.656	0.012	0.012	0.000	0.000	0.000	0.000
271	A	381	HIS	0	-0.011	-0.019	30.102	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	382	SER	0	-0.037	0.002	27.414	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	383	GLN	0	0.036	0.011	27.300	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	384	ASN	0	-0.030	-0.010	26.912	0.017	0.017	0.000	0.000	0.000	0.000
275	A	385	SER	0	-0.006	-0.023	27.057	-0.018	-0.018	0.000	0.000	0.000	0.000
276	A	386	TYR	0	0.071	0.044	27.279	0.008	0.008	0.000	0.000	0.000	0.000
277	A	387	ARG	1	0.761	0.843	25.926	-0.141	-0.141	0.000	0.000	0.000	0.000
278	A	388	GLY	0	0.006	0.001	27.103	0.007	0.007	0.000	0.000	0.000	0.000
279	A	389	LEU	0	-0.089	-0.044	29.188	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	390	VAL	0	0.052	0.040	31.197	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	391	LYS	1	0.803	0.880	31.339	-0.051	-0.051	0.000	0.000	0.000	0.000
282	A	392	ILE	0	0.013	0.014	34.624	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	393	MET	0	0.019	0.009	32.884	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	394	PRO	0	0.007	-0.009	37.949	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	395	THR	0	-0.024	-0.022	38.523	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	396	ALA	0	0.011	0.038	38.386	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	397	THR	0	-0.002	-0.017	40.510	0.001	0.001	0.000	0.000	0.000	0.000
288	A	398	ASN	0	-0.017	-0.013	43.427	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	399	ALA	0	0.028	0.040	39.398	0.001	0.001	0.000	0.000	0.000	0.000
290	A	400	ARG	1	0.932	0.955	40.156	-0.030	-0.030	0.000	0.000	0.000	0.000
291	A	401	ASN	0	0.001	-0.017	35.924	0.001	0.001	0.000	0.000	0.000	0.000
292	A	402	PHE	0	-0.002	0.023	38.202	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	403	THR	0	-0.012	-0.019	34.773	0.004	0.004	0.000	0.000	0.000	0.000
294	A	404	GLN	0	0.030	0.019	36.260	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	405	CYS	0	-0.064	-0.044	33.077	0.004	0.004	0.000	0.000	0.000	0.000
296	A	406	ASP	-1	-0.757	-0.829	35.566	0.075	0.075	0.000	0.000	0.000	0.000
297	A	407	SER	0	-0.085	-0.063	34.192	0.011	0.011	0.000	0.000	0.000	0.000
298	A	408	MET	0	-0.024	0.008	34.890	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	409	LEU	0	-0.017	-0.015	34.675	0.008	0.008	0.000	0.000	0.000	0.000
300	A	410	ILE	0	-0.004	-0.015	33.630	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	411	GLY	0	0.051	0.015	35.414	0.006	0.006	0.000	0.000	0.000	0.000
302	A	412	ALA	0	-0.036	-0.021	37.648	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	413	ASN	0	0.001	-0.001	34.740	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	414	CYS	0	-0.103	-0.017	32.316	0.003	0.003	0.000	0.000	0.000	0.000
305	A	415	GLY	0	0.014	-0.003	32.158	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	416	ALA	0	0.014	0.024	31.540	0.010	0.010	0.000	0.000	0.000	0.000
307	A	417	HIS	1	0.804	0.893	30.335	-0.138	-0.138	0.000	0.000	0.000	0.000
308	A	418	THR	0	0.044	0.016	31.968	0.004	0.004	0.000	0.000	0.000	0.000
309	A	419	PHE	0	-0.027	-0.015	30.042	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	420	PRO	0	0.061	0.031	31.407	0.004	0.004	0.000	0.000	0.000	0.000
311	A	421	TYR	0	-0.032	-0.008	30.419	0.001	0.001	0.000	0.000	0.000	0.000
312	A	422	VAL	0	0.058	0.013	34.029	0.000	0.000	0.000	0.000	0.000	0.000
313	A	423	GLU	-1	-0.800	-0.873	33.459	0.047	0.047	0.000	0.000	0.000	0.000
314	A	424	CYS	0	0.015	0.010	37.080	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	425	ARG	1	0.900	0.951	35.614	-0.035	-0.035	0.000	0.000	0.000	0.000
316	A	426	ASN	0	0.008	0.009	41.366	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	427	ASN	0	0.004	-0.002	43.813	0.002	0.002	0.000	0.000	0.000	0.000
318	A	428	SER	0	-0.020	-0.018	46.114	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	429	ALA	0	0.012	0.012	42.355	0.000	0.000	0.000	0.000	0.000	0.000
320	A	430	GLN	0	-0.046	-0.029	43.559	0.000	0.000	0.000	0.000	0.000	0.000
321	A	431	LEU	0	-0.021	-0.019	39.221	0.001	0.001	0.000	0.000	0.000	0.000
322	A	432	GLU	-1	-0.906	-0.941	41.208	0.043	0.043	0.000	0.000	0.000	0.000
323	A	433	HIS	0	-0.023	-0.031	36.193	0.002	0.002	0.000	0.000	0.000	0.000
324	A	434	GLU	-1	-0.896	-0.935	39.821	0.053	0.053	0.000	0.000	0.000	0.000
325	A	435	ALA	0	-0.040	-0.038	37.927	0.005	0.005	0.000	0.000	0.000	0.000
326	A	436	THR	0	0.016	0.003	38.805	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	437	THR	0	-0.007	0.000	38.936	0.003	0.003	0.000	0.000	0.000	0.000
328	A	438	SER	0	-0.032	-0.019	39.268	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	439	ARG	1	0.781	0.858	39.310	-0.069	-0.069	0.000	0.000	0.000	0.000
330	A	440	ILE	0	0.055	0.046	37.525	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	441	GLY	0	-0.002	-0.006	41.186	0.001	0.001	0.000	0.000	0.000	0.000
332	A	442	GLU	-1	-0.756	-0.853	44.661	0.072	0.072	0.000	0.000	0.000	0.000
333	A	443	ASP	-1	-0.886	-0.943	46.387	0.055	0.055	0.000	0.000	0.000	0.000
334	A	444	GLN	0	-0.019	-0.012	44.645	0.001	0.001	0.000	0.000	0.000	0.000
335	A	445	LEU	0	0.057	0.038	41.187	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	446	PHE	0	0.030	0.014	44.848	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	447	TYR	0	-0.012	-0.008	48.077	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	448	CYS	0	-0.057	-0.034	44.662	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	449	LEU	0	0.044	0.034	43.746	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	450	GLN	0	-0.029	-0.002	47.192	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	451	ARG	1	0.770	0.872	48.661	-0.048	-0.048	0.000	0.000	0.000	0.000
342	A	452	GLY	0	-0.017	-0.001	48.413	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	453	ILE	0	-0.070	-0.025	42.465	0.000	0.000	0.000	0.000	0.000	0.000
344	A	454	SER	0	0.023	-0.007	40.011	0.001	0.001	0.000	0.000	0.000	0.000
345	A	455	GLU	-1	-0.875	-0.958	39.192	0.082	0.082	0.000	0.000	0.000	0.000
346	A	456	GLU	-1	-0.835	-0.924	35.510	0.087	0.087	0.000	0.000	0.000	0.000
347	A	457	ASP	-1	-0.900	-0.933	36.736	0.079	0.079	0.000	0.000	0.000	0.000
348	A	458	ALA	0	-0.035	-0.016	38.781	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	459	ILE	0	0.027	0.004	35.069	0.000	0.000	0.000	0.000	0.000	0.000
350	A	460	SER	0	-0.008	0.000	34.960	0.003	0.003	0.000	0.000	0.000	0.000
351	A	461	MET	0	-0.039	-0.016	35.921	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	462	ILE	0	-0.020	-0.012	39.069	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	463	VAL	0	0.034	0.014	32.776	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	464	ASN	0	0.015	-0.002	33.377	0.004	0.004	0.000	0.000	0.000	0.000
355	A	465	GLY	0	-0.006	0.001	35.809	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	466	PHE	0	-0.010	-0.016	34.509	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	467	CYS	0	-0.029	-0.023	33.312	0.003	0.003	0.000	0.000	0.000	0.000
358	A	468	LYS	1	0.965	0.992	35.035	-0.058	-0.058	0.000	0.000	0.000	0.000
359	A	469	ASP	-1	-0.886	-0.928	37.073	0.065	0.065	0.000	0.000	0.000	0.000
360	A	470	VAL	0	-0.040	-0.004	30.477	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	471	PHE	0	0.008	-0.019	29.738	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	472	SER	0	-0.068	-0.053	33.830	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	473	GLU	-1	-0.817	-0.879	33.038	0.050	0.050	0.000	0.000	0.000	0.000
364	A	474	LEU	0	-0.073	-0.020	27.952	0.002	0.002	0.000	0.000	0.000	0.000
365	A	475	PRO	0	0.037	0.030	29.706	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	476	LEU	0	0.035	0.021	32.285	0.005	0.005	0.000	0.000	0.000	0.000
367	A	477	GLU	-1	-0.886	-0.956	31.108	0.053	0.053	0.000	0.000	0.000	0.000
368	A	478	PHE	0	0.040	-0.004	25.810	0.007	0.007	0.000	0.000	0.000	0.000
369	A	479	ALA	0	0.042	0.030	29.241	0.010	0.010	0.000	0.000	0.000	0.000
370	A	480	VAL	0	-0.047	-0.010	31.946	0.005	0.005	0.000	0.000	0.000	0.000
371	A	481	GLU	-1	-0.774	-0.841	25.351	0.113	0.113	0.000	0.000	0.000	0.000
372	A	482	ALA	0	-0.010	-0.007	27.299	0.009	0.009	0.000	0.000	0.000	0.000
373	A	483	GLN	0	-0.014	-0.016	28.332	0.005	0.005	0.000	0.000	0.000	0.000
374	A	484	LYS	1	0.915	0.957	30.258	-0.079	-0.079	0.000	0.000	0.000	0.000
375	A	485	LEU	0	-0.028	-0.011	23.739	0.004	0.004	0.000	0.000	0.000	0.000
376	A	486	LEU	0	0.030	0.016	27.127	0.010	0.010	0.000	0.000	0.000	0.000
377	A	487	ALA	0	-0.025	-0.015	28.685	0.003	0.003	0.000	0.000	0.000	0.000
378	A	488	ILE	0	-0.023	-0.017	25.987	0.000	0.000	0.000	0.000	0.000	0.000
379	A	489	SER	0	-0.001	-0.009	25.284	0.012	0.012	0.000	0.000	0.000	0.000
380	A	490	LEU	0	-0.061	-0.013	27.166	0.007	0.007	0.000	0.000	0.000	0.000
381	A	491	GLU	-1	-0.870	-0.944	30.403	0.119	0.119	0.000	0.000	0.000	0.000
382	A	492	HIS	0	-0.028	-0.014	26.447	0.004	0.004	0.000	0.000	0.000	0.000
383	A	493	SER	0	-0.037	-0.017	26.672	0.018	0.018	0.000	0.000	0.000	0.000
384	A	494	VAL	0	-0.063	-0.009	28.826	0.003	0.003	0.000	0.000	0.000	0.000
385	A	495	GLY	0	-0.013	0.001	31.956	-0.006	-0.006	0.000	0.000	0.000	0.000

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