FMO DATABASE

FMODB ID: 8Q8JY

Calculation Name: 1FP3-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FP3

Chain ID: A

ChEMBL ID:

UniProt ID: P17560

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	402
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7721551.095919
FMO2-HF: Nuclear repulsion	7555594.395506
FMO2-HF: Total energy	-165956.700413
FMO2-MP2: Total energy	-166430.374026

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-62.956	-57.12	0.234	-2.389	-3.678	-0.018

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.890 / q_NPA : 0.926

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	3	LYS	1	0.979	0.993	2.960	34.743	36.719	0.094	-0.820	-1.250	-0.004
4	A	4	GLU	-1	-0.876	-0.917	2.765	-61.165	-58.018	0.136	-1.398	-1.884	-0.013
5	A	5	ARG	1	0.910	0.944	3.968	48.948	49.309	-0.001	-0.095	-0.265	0.000
401	A	401	LEU	0	-0.046	-0.011	3.446	-3.974	-3.649	0.006	-0.075	-0.255	-0.001
402	A	402	ALA	-1	-0.951	-0.948	5.083	-40.270	-40.243	-0.001	-0.001	-0.024	0.000
6	A	6	GLU	-1	-0.904	-0.957	5.742	-25.405	-25.405	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.088	-0.054	7.607	5.749	5.749	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.008	-0.012	6.154	4.221	4.221	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.044	0.029	9.618	0.698	0.698	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.011	0.002	11.605	2.358	2.358	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.023	-0.021	12.715	2.299	2.299	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.945	0.978	13.656	20.051	20.051	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.924	-0.963	15.360	-16.634	-16.634	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.889	0.964	15.778	19.518	19.518	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.020	-0.019	17.582	0.979	0.979	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.049	0.035	19.594	0.795	0.795	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.018	-0.004	21.393	0.850	0.850	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.836	-0.900	23.002	-11.295	-11.295	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.025	-0.007	23.982	0.631	0.631	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.800	-0.896	25.730	-11.719	-11.719	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.814	0.903	27.481	11.035	11.035	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.048	-0.033	27.821	0.456	0.456	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.020	-0.010	29.270	0.415	0.415	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.003	0.008	31.703	0.353	0.353	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.029	0.022	33.588	0.346	0.346	0.000	0.000	0.000	0.000
26	A	26	TRP	0	-0.012	-0.046	33.013	0.467	0.467	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.004	0.014	34.121	0.278	0.278	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.941	-0.959	37.625	-8.170	-8.170	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.040	-0.007	38.282	0.441	0.441	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.053	-0.043	39.271	0.184	0.184	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.040	0.039	39.340	-0.043	-0.043	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.718	-0.835	43.323	-6.379	-6.379	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.877	0.920	46.038	6.739	6.739	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.863	-0.911	48.444	-6.378	-6.378	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.039	-0.025	50.710	0.127	0.127	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.032	0.029	47.665	0.028	0.028	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.001	0.002	44.187	0.044	0.044	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.010	-0.016	39.976	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.015	0.005	43.214	0.101	0.101	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.007	-0.016	40.152	-0.119	-0.119	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.074	0.005	40.971	-0.171	-0.171	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.031	0.032	39.207	0.165	0.165	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.072	0.007	40.818	-0.145	-0.145	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.807	0.879	36.183	8.412	8.412	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.806	-0.909	38.508	-7.656	-7.656	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.040	0.024	40.537	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.801	0.900	41.068	7.486	7.486	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.004	0.003	44.534	-0.095	-0.095	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.079	-0.055	42.497	0.178	0.178	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.878	-0.962	47.357	-6.315	-6.315	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.907	-0.959	47.432	-6.331	-6.331	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.039	-0.016	48.636	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.745	0.871	46.202	6.522	6.522	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.043	0.002	43.342	0.089	0.089	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.024	0.006	43.211	-0.195	-0.195	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.020	-0.009	39.218	-0.218	-0.218	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.049	-0.019	37.629	-0.257	-0.257	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.008	0.010	39.071	-0.103	-0.103	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.037	0.019	40.027	-0.084	-0.084	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.876	0.940	35.177	8.584	8.584	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.003	0.008	35.071	-0.249	-0.249	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.001	0.007	36.168	-0.144	-0.144	0.000	0.000	0.000	0.000
63	A	63	TRP	0	-0.025	-0.026	28.757	-0.219	-0.219	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.029	-0.005	28.292	-0.247	-0.247	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.034	-0.047	31.605	-0.359	-0.359	0.000	0.000	0.000	0.000
66	A	66	CYS	0	-0.039	-0.011	33.201	-0.066	-0.066	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.788	0.859	26.739	10.830	10.830	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.019	-0.018	27.369	-0.397	-0.397	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.006	0.012	29.182	-0.217	-0.217	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.771	0.852	30.149	10.345	10.345	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.841	0.934	24.210	12.647	12.647	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.038	-0.018	23.392	-0.526	-0.526	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.855	-0.923	26.192	-10.449	-10.449	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.752	0.847	22.335	13.710	13.710	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.008	-0.029	26.422	0.360	0.360	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.005	0.023	30.837	0.560	0.560	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.866	0.915	31.926	9.796	9.796	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.039	0.020	35.684	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.825	-0.914	37.206	-8.468	-8.468	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.033	-0.008	32.679	0.036	0.036	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.032	0.020	37.136	0.124	0.124	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.901	-0.957	38.944	-7.286	-7.286	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.030	-0.009	39.749	0.172	0.172	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.009	0.002	38.036	0.107	0.107	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.966	0.982	40.136	7.505	7.505	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.006	0.010	43.280	0.168	0.168	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.010	-0.004	42.830	0.155	0.155	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.034	0.009	43.379	0.068	0.068	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.810	-0.891	44.324	-6.453	-6.453	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.056	-0.020	46.476	0.137	0.137	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.015	-0.016	42.220	0.126	0.126	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.010	0.002	46.824	0.131	0.131	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.846	0.915	49.035	6.339	6.339	0.000	0.000	0.000	0.000
94	A	94	HIS	1	0.856	0.942	50.410	6.269	6.269	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.005	0.021	47.312	0.016	0.016	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.814	0.888	49.208	6.335	6.335	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.033	-0.019	51.918	0.075	0.075	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.014	-0.006	54.759	0.110	0.110	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.005	-0.010	54.861	0.011	0.011	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.004	0.010	55.134	-0.064	-0.064	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.921	-0.943	55.162	-5.747	-5.747	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.899	0.939	49.365	6.358	6.358	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.831	0.922	48.459	6.426	6.426	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.020	-0.008	47.489	0.075	0.075	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.014	-0.004	49.608	0.023	0.023	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.073	-0.023	43.337	-0.109	-0.109	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.003	-0.006	46.358	-0.150	-0.150	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.012	0.021	48.676	0.163	0.163	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.015	-0.040	50.518	-0.084	-0.084	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.875	0.947	50.384	6.246	6.246	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.727	-0.813	51.220	-5.848	-5.848	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.006	-0.009	51.965	0.016	0.016	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.852	0.893	52.823	5.649	5.649	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.038	0.010	53.272	-0.099	-0.099	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.004	0.009	52.637	0.115	0.115	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.930	0.956	50.603	6.143	6.143	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.092	0.058	50.993	-0.134	-0.134	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.004	0.031	44.286	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.931	0.977	49.116	6.217	6.217	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.029	-0.046	44.788	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.145	0.073	41.347	0.114	0.114	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.020	0.011	39.664	-0.066	-0.066	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.057	-0.062	41.284	-0.206	-0.206	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.716	-0.848	43.038	-6.931	-6.931	0.000	0.000	0.000	0.000
125	A	125	CYS	0	-0.022	-0.003	38.688	-0.099	-0.099	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.022	-0.005	35.084	-0.201	-0.201	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.029	-0.035	39.329	-0.095	-0.095	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.022	-0.003	40.404	-0.119	-0.119	0.000	0.000	0.000	0.000
129	A	129	MET	0	0.016	0.004	34.801	-0.199	-0.199	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.014	-0.005	37.057	-0.154	-0.154	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.045	-0.004	38.851	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.056	0.028	35.923	-0.245	-0.245	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.740	-0.835	32.199	-10.026	-10.026	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.026	0.004	36.276	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	135	TRP	0	-0.042	0.009	37.390	0.053	0.053	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.796	0.878	33.338	9.427	9.427	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.045	-0.011	34.799	-0.136	-0.136	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.071	-0.062	37.335	0.190	0.190	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.007	0.018	40.247	0.169	0.169	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.887	-0.941	41.692	-6.687	-6.687	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.032	0.007	44.549	-0.054	-0.054	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.829	0.908	45.891	6.761	6.761	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.005	-0.008	42.872	0.045	0.045	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.126	0.065	39.236	-0.067	-0.067	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.021	-0.018	43.201	0.016	0.016	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.802	-0.861	45.994	-6.517	-6.517	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.027	-0.017	40.852	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.029	0.013	42.511	-0.077	-0.077	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.831	-0.915	44.092	-6.485	-6.485	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.074	-0.032	44.433	0.104	0.104	0.000	0.000	0.000	0.000
151	A	151	MET	0	-0.023	0.011	38.877	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.759	-0.851	43.315	-7.047	-7.047	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.021	-0.001	46.169	0.147	0.147	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.033	-0.029	42.171	0.059	0.059	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.004	-0.010	42.700	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	156	HIS	0	-0.018	-0.009	45.084	0.109	0.109	0.000	0.000	0.000	0.000
157	A	157	TRP	0	-0.028	-0.023	47.234	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.046	-0.027	42.893	0.013	0.013	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.828	0.927	43.241	7.181	7.181	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.885	-0.928	47.307	-6.422	-6.422	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.808	-0.888	51.076	-5.684	-5.684	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.028	0.010	50.101	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.035	-0.034	51.614	0.024	0.024	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.030	-0.004	53.607	0.071	0.071	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.058	-0.025	47.901	-0.073	-0.073	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.037	-0.030	52.030	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.834	0.898	48.272	6.436	6.436	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.052	0.027	54.773	-0.061	-0.061	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.008	0.005	52.481	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.022	0.012	56.359	0.106	0.106	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.010	-0.007	57.663	-0.084	-0.084	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.001	0.008	58.046	0.013	0.013	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.066	-0.024	53.450	-0.080	-0.080	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.026	0.008	49.842	0.039	0.039	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.001	0.003	50.388	-0.046	-0.046	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.036	-0.030	45.562	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.715	-0.807	40.234	-7.889	-7.889	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.005	0.000	40.618	-0.154	-0.154	0.000	0.000	0.000	0.000
179	A	179	MET	0	0.004	-0.001	32.983	-0.094	-0.094	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.054	0.008	36.576	-0.136	-0.136	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.009	-0.003	37.618	-0.043	-0.043	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.010	0.011	36.589	-0.069	-0.069	0.000	0.000	0.000	0.000
183	A	183	MET	0	-0.026	0.012	31.641	-0.126	-0.126	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.025	-0.016	34.077	-0.252	-0.252	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.047	0.018	36.373	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.005	0.006	30.591	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	187	CYS	0	-0.016	-0.015	31.970	-0.223	-0.223	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.026	-0.011	32.990	-0.083	-0.083	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.001	-0.007	34.354	0.013	0.013	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.863	-0.914	28.657	-11.234	-11.234	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.045	-0.025	31.910	-0.341	-0.341	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.015	-0.015	33.108	0.038	0.038	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.016	0.014	33.837	0.091	0.091	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.745	-0.838	28.486	-11.273	-11.273	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.927	-0.969	29.192	-10.545	-10.545	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.846	-0.908	32.246	-8.118	-8.118	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.909	-0.971	34.426	-9.052	-9.052	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.977	-0.964	36.330	-7.314	-7.314	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.003	-0.016	37.943	0.109	0.109	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.026	-0.010	34.166	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.018	-0.006	36.045	-0.036	-0.036	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.822	0.898	38.604	7.246	7.246	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.035	-0.050	38.116	0.131	0.131	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.046	0.032	36.427	-0.130	-0.130	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.027	-0.032	37.035	-0.114	-0.114	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.005	0.015	39.094	0.031	0.031	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.074	0.044	35.018	-0.066	-0.066	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.008	-0.003	34.823	-0.333	-0.333	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.016	-0.002	35.935	-0.072	-0.072	0.000	0.000	0.000	0.000
210	A	210	CYS	0	-0.030	-0.017	35.770	0.083	0.083	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.033	0.014	32.012	-0.080	-0.080	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.936	0.953	33.636	8.134	8.134	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.774	0.862	36.113	7.527	7.527	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.008	-0.003	31.670	0.041	0.041	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.008	-0.010	30.431	-0.048	-0.048	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.022	-0.001	34.151	0.046	0.046	0.000	0.000	0.000	0.000
217	A	217	HIS	1	0.770	0.869	35.329	8.513	8.513	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.053	-0.010	31.906	-0.090	-0.090	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.029	-0.025	34.856	0.307	0.307	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.743	0.816	36.169	7.571	7.571	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.887	-0.942	36.488	-8.386	-8.386	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.031	-0.015	32.808	-0.242	-0.242	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.061	-0.026	31.573	-0.552	-0.552	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.003	-0.003	33.412	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.010	0.009	30.877	0.009	0.009	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.013	0.025	34.147	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.831	-0.911	35.536	-8.894	-8.894	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.084	-0.063	38.494	0.021	0.021	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.007	0.016	39.979	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	230	SER	0	0.004	-0.036	42.914	0.040	0.040	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.870	-0.943	44.582	-7.151	-7.151	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.917	-0.932	45.796	-6.675	-6.675	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.064	-0.032	42.168	-0.131	-0.131	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.863	-0.906	41.904	-6.859	-6.859	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.806	-0.879	41.650	-7.637	-7.637	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.024	0.004	43.491	0.203	0.203	0.000	0.000	0.000	0.000
237	A	237	SER	0	0.032	0.007	45.369	-0.097	-0.097	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.007	-0.006	47.926	0.024	0.024	0.000	0.000	0.000	0.000
239	A	239	CYS	0	-0.008	-0.023	45.445	-0.107	-0.107	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.006	0.015	44.393	-0.146	-0.146	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.014	0.008	43.717	-0.161	-0.161	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.866	0.915	41.578	6.950	6.950	0.000	0.000	0.000	0.000
243	A	243	HIS	0	-0.025	0.013	39.969	-0.188	-0.188	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.030	-0.003	34.930	-0.053	-0.053	0.000	0.000	0.000	0.000
245	A	245	ASN	0	0.007	0.006	33.270	-0.212	-0.212	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.037	0.020	29.642	-0.156	-0.156	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.014	0.011	28.901	-0.387	-0.387	0.000	0.000	0.000	0.000
248	A	248	HIS	0	-0.065	-0.062	29.333	-0.269	-0.269	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.030	0.030	29.849	-0.129	-0.129	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.021	0.015	23.571	-0.318	-0.318	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.818	-0.906	25.815	-10.654	-10.654	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.020	-0.001	27.739	-0.136	-0.136	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.042	0.020	25.986	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	254	TRP	0	-0.036	-0.034	22.816	-0.336	-0.336	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.022	-0.015	24.412	-0.101	-0.101	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.008	0.009	27.372	0.058	0.058	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.033	0.006	20.233	-0.039	-0.039	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.904	0.938	23.777	11.342	11.342	0.000	0.000	0.000	0.000
259	A	259	HIS	0	0.031	0.029	24.648	-0.054	-0.054	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.046	-0.031	24.124	0.039	0.039	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.024	-0.013	21.696	0.059	0.059	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.817	0.874	23.106	11.035	11.035	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.046	-0.018	25.476	0.356	0.356	0.000	0.000	0.000	0.000
264	A	264	GLY	0	-0.007	0.008	23.556	0.226	0.226	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.864	-0.930	24.298	-11.730	-11.730	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.001	-0.021	21.688	-0.291	-0.291	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.902	0.957	23.046	10.796	10.796	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.024	0.013	26.111	0.033	0.033	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.909	0.960	18.327	15.639	15.639	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.007	0.000	22.054	-0.276	-0.276	0.000	0.000	0.000	0.000
271	A	271	HIS	0	0.034	0.019	23.026	-0.108	-0.108	0.000	0.000	0.000	0.000
272	A	272	VAL	0	0.036	0.013	24.919	0.135	0.135	0.000	0.000	0.000	0.000
273	A	273	ILE	0	0.007	0.000	18.677	-0.113	-0.113	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.891	-0.944	22.513	-13.146	-13.146	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.009	-0.029	24.767	0.158	0.158	0.000	0.000	0.000	0.000
276	A	276	PHE	0	-0.025	-0.020	26.379	0.370	0.370	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.046	-0.015	19.998	-0.094	-0.094	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.028	-0.027	19.554	0.056	0.056	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.054	0.006	23.547	0.093	0.093	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.020	0.014	26.468	0.242	0.242	0.000	0.000	0.000	0.000
281	A	281	PHE	0	0.014	0.013	22.316	0.171	0.171	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.923	0.954	23.622	12.297	12.297	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.025	-0.005	26.628	0.328	0.328	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.057	0.031	29.372	0.329	0.329	0.000	0.000	0.000	0.000
285	A	285	TRP	0	-0.045	-0.001	23.535	-0.089	-0.089	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.748	-0.858	28.023	-9.502	-9.502	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.013	-0.018	28.201	-0.341	-0.341	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.893	-0.921	29.210	-9.300	-9.300	0.000	0.000	0.000	0.000
289	A	289	HIS	0	-0.042	-0.030	30.620	-0.208	-0.208	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.012	0.009	26.845	-0.262	-0.262	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.043	-0.007	26.235	0.397	0.397	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.064	-0.043	25.984	0.182	0.182	0.000	0.000	0.000	0.000
293	A	293	PHE	0	-0.007	-0.011	29.220	0.223	0.223	0.000	0.000	0.000	0.000
294	A	294	TYR	0	-0.048	-0.009	32.566	-0.196	-0.196	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.062	-0.055	34.750	0.018	0.018	0.000	0.000	0.000	0.000
296	A	296	GLN	0	0.002	-0.026	33.169	-0.177	-0.177	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.785	-0.867	37.550	-7.314	-7.314	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.055	0.022	38.082	-0.080	-0.080	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.875	-0.927	39.107	-7.430	-7.430	0.000	0.000	0.000	0.000
300	A	300	GLY	0	-0.030	-0.009	38.923	0.050	0.050	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.052	-0.020	39.835	0.103	0.103	0.000	0.000	0.000	0.000
302	A	302	CYS	0	-0.041	-0.025	41.606	-0.183	-0.183	0.000	0.000	0.000	0.000
303	A	303	PRO	0	-0.010	0.004	39.819	0.161	0.161	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.004	0.000	43.064	0.129	0.129	0.000	0.000	0.000	0.000
305	A	305	GLN	0	-0.008	0.010	41.628	0.133	0.133	0.000	0.000	0.000	0.000
306	A	306	LEU	0	0.024	-0.002	43.143	-0.129	-0.129	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.862	-0.951	40.216	-7.597	-7.597	0.000	0.000	0.000	0.000
308	A	308	TRP	0	-0.033	-0.007	36.689	-0.343	-0.343	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.046	0.022	36.833	-0.275	-0.275	0.000	0.000	0.000	0.000
310	A	310	MET	0	-0.065	-0.033	35.941	-0.105	-0.105	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.791	0.899	30.871	9.775	9.775	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.001	-0.008	32.501	0.136	0.136	0.000	0.000	0.000	0.000
313	A	313	TRP	0	0.023	0.001	29.848	-0.256	-0.256	0.000	0.000	0.000	0.000
314	A	314	TRP	0	-0.018	-0.005	28.609	-0.481	-0.481	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.033	0.009	28.444	-0.326	-0.326	0.000	0.000	0.000	0.000
316	A	316	HIS	0	0.008	0.012	25.361	-0.621	-0.621	0.000	0.000	0.000	0.000
317	A	317	SER	0	0.021	-0.016	24.069	-0.454	-0.454	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.734	-0.837	23.875	-12.113	-12.113	0.000	0.000	0.000	0.000
319	A	319	ALA	0	0.043	0.029	22.968	-0.418	-0.418	0.000	0.000	0.000	0.000
320	A	320	MET	0	-0.071	-0.022	19.220	-0.494	-0.494	0.000	0.000	0.000	0.000
321	A	321	ILE	0	0.011	0.011	18.923	-0.940	-0.940	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.040	0.012	19.415	-0.725	-0.725	0.000	0.000	0.000	0.000
323	A	323	PHE	0	-0.011	-0.005	17.057	-0.403	-0.403	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.000	0.018	13.225	-1.156	-1.156	0.000	0.000	0.000	0.000
325	A	325	MET	0	0.015	0.028	14.836	-1.000	-1.000	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.067	0.016	16.623	-0.426	-0.426	0.000	0.000	0.000	0.000
327	A	327	TYR	0	-0.087	-0.037	6.516	1.229	1.229	0.000	0.000	0.000	0.000
328	A	328	SER	0	-0.027	-0.031	12.600	-1.469	-1.469	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.840	-0.934	13.620	-15.857	-15.857	0.000	0.000	0.000	0.000
330	A	330	SER	0	-0.077	-0.057	14.820	0.641	0.641	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.005	0.014	10.876	-0.099	-0.099	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.813	-0.908	10.831	-21.875	-21.875	0.000	0.000	0.000	0.000
333	A	333	PRO	0	0.000	-0.010	8.939	0.186	0.186	0.000	0.000	0.000	0.000
334	A	334	ALA	0	-0.069	-0.046	10.974	0.194	0.194	0.000	0.000	0.000	0.000
335	A	335	LEU	0	0.028	0.021	14.374	0.775	0.775	0.000	0.000	0.000	0.000
336	A	336	LEU	0	0.003	0.017	8.094	0.751	0.751	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.916	0.957	11.548	22.181	22.181	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.023	0.025	13.706	0.811	0.811	0.000	0.000	0.000	0.000
339	A	339	PHE	0	0.015	0.009	13.498	0.830	0.830	0.000	0.000	0.000	0.000
340	A	340	TYR	0	-0.007	-0.019	9.254	-0.195	-0.195	0.000	0.000	0.000	0.000
341	A	341	GLN	0	-0.005	0.003	15.537	0.531	0.531	0.000	0.000	0.000	0.000
342	A	342	VAL	0	0.005	0.000	18.491	0.954	0.954	0.000	0.000	0.000	0.000
343	A	343	ALA	0	0.001	-0.003	17.545	0.778	0.778	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.864	-0.937	18.066	-15.803	-15.803	0.000	0.000	0.000	0.000
345	A	345	TYR	0	-0.023	0.011	20.175	0.605	0.605	0.000	0.000	0.000	0.000
346	A	346	THR	0	-0.011	-0.027	22.578	0.589	0.589	0.000	0.000	0.000	0.000
347	A	347	PHE	0	0.047	0.001	21.815	0.496	0.496	0.000	0.000	0.000	0.000
348	A	348	ARG	1	0.863	0.944	21.270	13.846	13.846	0.000	0.000	0.000	0.000
349	A	349	GLN	0	-0.057	-0.015	25.803	0.606	0.606	0.000	0.000	0.000	0.000
350	A	350	PHE	0	0.032	0.013	27.438	0.345	0.345	0.000	0.000	0.000	0.000
351	A	351	ARG	1	0.796	0.901	24.955	12.802	12.802	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.677	-0.802	29.356	-8.909	-8.909	0.000	0.000	0.000	0.000
353	A	353	PRO	0	-0.020	-0.002	29.749	-0.035	-0.035	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.928	-0.947	31.428	-9.016	-9.016	0.000	0.000	0.000	0.000
355	A	355	TYR	0	-0.008	-0.017	35.159	0.054	0.054	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.024	0.033	31.947	0.022	0.022	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.729	-0.845	31.344	-9.772	-9.772	0.000	0.000	0.000	0.000
358	A	358	TRP	0	-0.081	-0.061	24.224	-0.085	-0.085	0.000	0.000	0.000	0.000
359	A	359	PHE	0	0.035	0.007	31.727	0.384	0.384	0.000	0.000	0.000	0.000
360	A	360	GLY	0	-0.005	-0.004	32.780	-0.280	-0.280	0.000	0.000	0.000	0.000
361	A	361	TYR	0	0.018	-0.005	34.214	-0.189	-0.189	0.000	0.000	0.000	0.000
362	A	362	LEU	0	0.038	0.027	31.495	0.191	0.191	0.000	0.000	0.000	0.000
363	A	363	ASN	0	0.039	0.007	35.548	-0.116	-0.116	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.833	0.918	34.009	8.657	8.657	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.898	-0.962	33.767	-8.702	-8.702	0.000	0.000	0.000	0.000
366	A	366	GLY	0	0.034	0.031	31.975	-0.166	-0.166	0.000	0.000	0.000	0.000
367	A	367	LYS	1	0.893	0.946	32.852	8.535	8.535	0.000	0.000	0.000	0.000
368	A	368	VAL	0	-0.010	-0.003	34.687	0.081	0.081	0.000	0.000	0.000	0.000
369	A	369	ALA	0	-0.020	-0.004	36.744	0.203	0.203	0.000	0.000	0.000	0.000
370	A	370	LEU	0	-0.015	-0.013	38.776	0.233	0.233	0.000	0.000	0.000	0.000
371	A	371	THR	0	-0.036	-0.026	38.322	-0.206	-0.206	0.000	0.000	0.000	0.000
372	A	372	ILE	0	-0.034	-0.007	38.928	-0.091	-0.091	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.779	0.878	34.849	8.765	8.765	0.000	0.000	0.000	0.000
374	A	374	GLY	0	0.023	0.002	36.348	-0.277	-0.277	0.000	0.000	0.000	0.000
375	A	375	GLY	0	0.035	0.009	38.864	0.179	0.179	0.000	0.000	0.000	0.000
376	A	376	PRO	0	0.007	0.012	41.814	-0.063	-0.063	0.000	0.000	0.000	0.000
377	A	377	PHE	0	0.005	-0.004	38.819	-0.021	-0.021	0.000	0.000	0.000	0.000
378	A	378	LYS	1	0.769	0.895	32.976	9.256	9.256	0.000	0.000	0.000	0.000
379	A	379	GLY	0	0.053	0.016	35.597	0.287	0.287	0.000	0.000	0.000	0.000
380	A	380	CYS	0	-0.033	0.024	33.430	-0.353	-0.353	0.000	0.000	0.000	0.000
381	A	381	PHE	0	0.037	-0.005	31.993	0.060	0.060	0.000	0.000	0.000	0.000
382	A	382	HIS	1	0.791	0.886	29.272	10.046	10.046	0.000	0.000	0.000	0.000
383	A	383	VAL	0	0.047	0.040	27.154	-0.400	-0.400	0.000	0.000	0.000	0.000
384	A	384	PRO	0	0.061	0.018	26.239	-0.499	-0.499	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.807	0.891	26.028	10.636	10.636	0.000	0.000	0.000	0.000
386	A	386	CYS	0	0.007	0.008	22.596	-0.583	-0.583	0.000	0.000	0.000	0.000
387	A	387	LEU	0	-0.035	-0.003	21.824	-0.752	-0.752	0.000	0.000	0.000	0.000
388	A	388	ALA	0	0.052	0.030	21.161	-0.707	-0.707	0.000	0.000	0.000	0.000
389	A	389	MET	0	0.011	0.003	21.204	-0.361	-0.361	0.000	0.000	0.000	0.000
390	A	390	CYS	0	-0.026	-0.023	17.710	-0.876	-0.876	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.840	-0.905	16.592	-16.625	-16.625	0.000	0.000	0.000	0.000
392	A	392	GLU	-1	-0.878	-0.944	16.952	-14.717	-14.717	0.000	0.000	0.000	0.000
393	A	393	MET	0	-0.019	-0.002	15.403	-0.833	-0.833	0.000	0.000	0.000	0.000
394	A	394	LEU	0	-0.001	-0.001	11.843	-1.774	-1.774	0.000	0.000	0.000	0.000
395	A	395	SER	0	-0.038	-0.013	11.996	-2.391	-2.391	0.000	0.000	0.000	0.000
396	A	396	ALA	0	0.019	0.005	12.989	-1.124	-1.124	0.000	0.000	0.000	0.000
397	A	397	LEU	0	-0.030	-0.015	9.000	-1.048	-1.048	0.000	0.000	0.000	0.000
398	A	398	LEU	0	-0.024	-0.021	7.765	-3.369	-3.369	0.000	0.000	0.000	0.000
399	A	399	SER	0	-0.019	-0.002	8.976	-1.527	-1.527	0.000	0.000	0.000	0.000
400	A	400	ARG	1	0.865	0.931	9.022	26.057	26.057	0.000	0.000	0.000	0.000

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