FMO DATABASE

FMODB ID: 7K99K

Calculation Name: 5FOO-F-Xray547

Preferred Name:

Target Type:

Ligand Name: 6-phosphocyclophellitol | phosphate ion | 2-amino-2-hydroxymethyl-propane-1,3-diol | 1,2-ethanediol | chloride ion

Ligand 3-letter code: JAZ | PO4 | TRS | EDO | CL

Ligand of Interest (LOI):

PDB ID: 5FOO

Chain ID: F

ChEMBL ID:

UniProt ID: Q99YP9

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	462
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9709013.532583
FMO2-HF: Nuclear repulsion	9524012.323574
FMO2-HF: Total energy	-185001.209009
FMO2-MP2: Total energy	-185548.706625

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: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.
-217.905	-212.603	16.521	-10.938	-10.883	-0.139

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 : 0.695 / q_NPA : 0.836

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	ALA	0	0.011	0.008	3.863	1.087	2.637	-0.019	-0.673	-0.858	-0.002
394	A	394	LYS	1	0.965	0.988	3.159	34.012	34.659	0.066	-0.185	-0.528	0.001
398	A	398	THR	0	-0.044	-0.047	3.376	-5.838	-5.118	0.055	-0.290	-0.484	-0.002
461	A	461	ARG	1	0.922	0.960	3.834	43.831	44.015	-0.001	-0.036	-0.147	0.000
462	A	462	LEU	-1	-0.790	-0.872	1.753	-131.388	-129.187	16.420	-9.754	-8.866	-0.136
4	A	4	PHE	0	0.042	0.022	6.159	2.251	2.251	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.031	0.023	9.656	0.277	0.277	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.947	0.977	13.074	19.251	19.251	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.917	-0.968	15.020	-15.972	-15.972	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.014	0.011	12.386	0.618	0.618	0.000	0.000	0.000	0.000
9	A	9	TRP	0	-0.051	-0.024	15.999	0.082	0.082	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.004	-0.018	9.089	-0.713	-0.713	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.049	0.002	15.756	0.840	0.840	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.011	0.003	16.927	-0.735	-0.735	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.006	0.015	19.499	0.523	0.523	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.024	0.007	22.434	0.086	0.086	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.002	-0.009	25.739	0.100	0.100	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.081	0.057	29.304	0.020	0.020	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.054	-0.035	32.367	0.126	0.126	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.019	-0.005	27.560	0.041	0.041	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.021	-0.017	29.208	-0.117	-0.117	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.761	-0.815	31.189	-8.697	-8.697	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.065	0.045	34.556	0.116	0.116	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.747	0.837	37.263	7.096	7.096	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.010	-0.004	38.112	0.246	0.246	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.002	0.006	41.598	-0.127	-0.127	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.766	0.873	38.582	7.851	7.851	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.026	-0.008	43.183	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.051	-0.023	44.662	0.135	0.135	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.865	0.921	43.179	6.298	6.298	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.007	0.007	37.321	0.135	0.135	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.027	0.001	39.055	0.121	0.121	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.044	0.011	34.641	0.088	0.088	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.818	-0.885	38.822	-7.690	-7.690	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.104	-0.061	40.988	0.105	0.105	0.000	0.000	0.000	0.000
34	A	34	TRP	0	-0.036	-0.029	37.201	-0.048	-0.048	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.056	-0.031	39.985	0.071	0.071	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.786	-0.879	41.968	-6.546	-6.546	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.898	-0.926	45.444	-6.032	-6.032	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.889	-0.941	43.442	-6.605	-6.605	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.009	-0.005	42.082	-0.195	-0.195	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.959	-0.994	41.280	-6.865	-6.865	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.026	0.008	39.315	-0.137	-0.137	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.038	-0.020	36.134	-0.324	-0.324	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.004	-0.016	33.733	0.097	0.097	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.943	-0.980	35.453	-8.241	-8.241	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.007	0.012	37.801	0.124	0.124	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.044	-0.005	35.365	0.079	0.079	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.087	0.046	36.588	-0.170	-0.170	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.015	-0.008	36.326	-0.163	-0.163	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.849	-0.934	37.344	-7.352	-7.352	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.051	-0.019	36.545	0.068	0.068	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.023	0.014	33.124	-0.173	-0.173	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.002	-0.016	29.254	0.104	0.104	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.750	-0.845	32.200	-8.729	-8.729	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.079	0.044	31.222	0.072	0.072	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.005	0.003	33.181	0.023	0.023	0.000	0.000	0.000	0.000
56	A	56	HIS	1	0.762	0.850	36.492	8.158	8.158	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.033	-0.022	32.312	-0.186	-0.186	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.035	0.043	29.175	-0.314	-0.314	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.746	-0.844	30.376	-9.383	-9.383	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.035	-0.008	30.472	-0.220	-0.220	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.798	-0.878	27.508	-11.034	-11.034	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.010	-0.009	25.987	-0.663	-0.663	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.012	-0.013	25.490	-0.459	-0.459	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.042	-0.015	24.058	-0.503	-0.503	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.009	0.005	21.239	-0.757	-0.757	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.055	0.046	20.683	-0.918	-0.918	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.099	-0.054	20.563	-0.749	-0.749	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.056	-0.043	18.517	-0.834	-0.834	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.008	-0.007	16.144	-0.999	-0.999	0.000	0.000	0.000	0.000
70	A	70	HIS	0	-0.047	-0.017	16.607	-0.474	-0.474	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.033	0.014	16.896	1.001	1.001	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.000	0.005	19.384	0.633	0.633	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.032	0.010	21.084	-0.494	-0.494	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.825	0.917	22.621	12.758	12.758	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.017	0.004	24.770	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.004	-0.004	28.081	-0.118	-0.118	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.005	0.018	31.375	0.038	0.038	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.020	0.007	34.884	0.227	0.227	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.071	0.028	37.212	0.111	0.111	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.016	-0.024	40.212	0.111	0.111	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.760	0.865	37.621	8.241	8.241	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.036	0.010	39.403	0.096	0.096	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.053	-0.006	42.086	0.079	0.079	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.845	-0.900	45.188	-6.219	-6.219	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.838	-0.908	48.688	-5.968	-5.968	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.015	-0.041	44.482	-0.103	-0.103	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.784	-0.859	48.628	-6.177	-6.177	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.072	-0.053	51.341	0.028	0.028	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.013	0.004	46.509	-0.041	-0.041	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.003	0.007	47.851	-0.081	-0.081	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.013	0.001	44.573	-0.104	-0.104	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.015	0.008	44.978	0.036	0.036	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.014	-0.007	45.156	-0.174	-0.174	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.879	-0.939	44.866	-6.933	-6.933	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.008	-0.017	41.327	-0.223	-0.223	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.007	0.003	40.308	-0.257	-0.257	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.032	-0.008	40.717	-0.199	-0.199	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.080	-0.042	33.980	-0.216	-0.216	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.028	-0.033	34.452	-0.167	-0.167	0.000	0.000	0.000	0.000
100	A	100	ASN	0	0.017	0.020	35.637	-0.362	-0.362	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.794	0.878	36.153	8.294	8.294	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.029	-0.012	31.086	-0.303	-0.303	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.014	0.014	31.536	-0.456	-0.456	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.818	-0.903	31.715	-9.207	-9.207	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.014	-0.007	31.669	-0.194	-0.194	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.079	-0.024	27.767	-0.473	-0.473	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.019	0.010	27.579	-0.397	-0.397	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.041	-0.017	28.753	-0.215	-0.215	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.075	-0.046	25.887	-0.192	-0.192	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.032	-0.008	24.410	-0.583	-0.583	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.085	-0.029	22.634	-0.685	-0.685	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.887	0.926	22.323	14.087	14.087	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.018	0.009	25.075	-0.326	-0.326	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.019	-0.014	23.347	0.016	0.016	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.011	0.004	26.692	0.029	0.029	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.026	-0.029	28.598	0.136	0.136	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.000	-0.004	30.422	0.176	0.176	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.001	-0.007	32.961	0.390	0.390	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.025	-0.024	26.528	-0.353	-0.353	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.015	-0.001	28.864	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.811	-0.918	34.407	-8.517	-8.517	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.010	0.021	37.024	0.114	0.114	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.019	0.002	40.208	0.033	0.033	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.004	0.005	43.422	0.088	0.088	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.012	0.011	45.406	0.107	0.107	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.028	0.014	44.789	0.111	0.111	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.021	-0.016	44.635	0.055	0.055	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.042	-0.036	46.650	0.115	0.115	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.024	0.006	50.098	0.120	0.120	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.105	-0.085	48.873	0.119	0.119	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.061	0.039	47.913	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.003	-0.006	44.519	-0.155	-0.155	0.000	0.000	0.000	0.000
133	A	133	TRP	0	0.038	0.003	38.342	0.104	0.104	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.804	-0.891	42.820	-6.572	-6.572	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.036	-0.013	45.548	0.089	0.089	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.825	0.875	45.995	6.441	6.441	0.000	0.000	0.000	0.000
137	A	137	HIS	0	-0.026	-0.010	47.175	-0.093	-0.093	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.024	0.017	43.652	-0.056	-0.056	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.013	-0.005	42.181	-0.168	-0.168	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.847	-0.902	43.687	-6.787	-6.787	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.022	-0.003	46.065	-0.072	-0.072	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.034	-0.010	36.311	-0.080	-0.080	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.003	0.001	41.451	-0.168	-0.168	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.006	0.020	42.851	-0.092	-0.092	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.021	0.002	37.588	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.019	-0.019	38.521	-0.160	-0.160	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.850	0.916	39.870	7.092	7.092	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.051	0.035	42.289	-0.065	-0.065	0.000	0.000	0.000	0.000
149	A	149	CYS	0	-0.060	-0.030	37.119	-0.115	-0.115	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.018	-0.012	35.440	-0.158	-0.158	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.898	-0.946	39.061	-7.150	-7.150	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.059	-0.023	40.824	0.064	0.064	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.008	-0.002	35.877	-0.058	-0.058	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.042	0.034	35.938	-0.300	-0.300	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.813	-0.875	36.215	-8.717	-8.717	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.710	0.801	33.698	8.461	8.461	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.036	-0.012	30.635	-0.437	-0.437	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.797	0.879	29.926	9.492	9.492	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.793	-0.866	26.588	-12.540	-12.540	0.000	0.000	0.000	0.000
160	A	160	TRP	0	0.043	0.022	28.794	0.038	0.038	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.019	-0.020	24.886	-0.200	-0.200	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.012	0.003	29.989	0.162	0.162	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.041	0.024	31.366	0.183	0.183	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.058	0.041	25.980	-0.815	-0.815	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.819	-0.881	25.272	-11.082	-11.082	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.049	0.028	29.008	0.198	0.198	0.000	0.000	0.000	0.000
167	A	167	MET	0	0.022	0.019	30.580	0.318	0.318	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.013	0.010	28.082	0.209	0.209	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.017	-0.003	31.506	0.179	0.179	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.028	-0.005	34.824	0.242	0.242	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.787	-0.912	31.947	-8.728	-8.728	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.018	0.012	34.640	0.176	0.176	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.022	-0.014	35.667	0.198	0.198	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.097	-0.069	38.930	0.157	0.157	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.029	-0.014	37.277	0.131	0.131	0.000	0.000	0.000	0.000
176	A	176	MET	0	-0.007	-0.018	31.878	0.096	0.096	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.088	-0.033	36.624	-0.092	-0.092	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.023	0.035	32.031	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.033	-0.029	32.312	-0.051	-0.051	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.065	0.051	37.260	0.155	0.155	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.011	-0.027	40.602	-0.110	-0.110	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.009	0.007	40.553	0.129	0.129	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.022	0.000	41.517	0.133	0.133	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.002	-0.007	41.801	-0.156	-0.156	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.859	-0.926	43.306	-6.201	-6.201	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.082	0.029	42.378	-0.116	-0.116	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.911	0.961	43.177	5.993	5.993	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.833	0.926	44.540	6.248	6.248	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.018	0.012	39.542	-0.100	-0.100	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.020	0.009	40.089	-0.191	-0.191	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.013	-0.007	41.559	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.002	0.004	38.819	-0.057	-0.057	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.013	0.000	37.190	-0.156	-0.156	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.053	-0.053	38.111	-0.153	-0.153	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.002	-0.017	40.612	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.013	0.015	35.879	-0.050	-0.050	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.016	0.020	36.289	-0.207	-0.207	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.004	-0.001	37.298	-0.071	-0.071	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.003	-0.013	38.615	0.014	0.014	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.053	-0.033	33.354	-0.176	-0.176	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.049	0.034	36.392	-0.058	-0.058	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.851	0.895	38.538	6.901	6.901	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.009	0.009	36.557	0.079	0.079	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.000	0.003	33.565	-0.046	-0.046	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.021	-0.012	37.234	0.096	0.096	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.065	-0.041	40.785	0.110	0.110	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.022	0.000	34.472	0.009	0.009	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.825	0.881	33.673	9.167	9.167	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.888	0.956	39.621	7.120	7.120	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.006	0.015	41.438	0.199	0.199	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.003	0.001	42.461	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.039	0.028	40.732	-0.169	-0.169	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.926	-0.972	38.913	-7.824	-7.824	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.076	-0.041	38.179	-0.130	-0.130	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.044	-0.032	37.144	-0.247	-0.247	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.845	-0.888	34.992	-9.343	-9.343	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.019	-0.008	31.817	-0.353	-0.353	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.839	0.919	23.852	12.630	12.630	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.019	-0.013	30.606	-0.049	-0.049	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.044	0.020	28.468	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.039	-0.032	28.468	0.337	0.337	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.003	0.011	24.303	-0.409	-0.409	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.002	0.001	25.368	0.461	0.461	0.000	0.000	0.000	0.000
224	A	224	ASN	0	0.015	-0.006	22.931	-0.820	-0.820	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.053	0.030	21.662	0.389	0.389	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.051	-0.034	20.695	-0.418	-0.418	0.000	0.000	0.000	0.000
227	A	227	PRO	0	0.012	0.017	20.068	0.548	0.548	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.027	-0.008	23.050	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.081	-0.068	18.543	0.250	0.250	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.042	0.022	25.145	0.187	0.187	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.027	-0.009	27.138	-0.251	-0.251	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.078	-0.064	29.092	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	GLN	0	0.011	-0.014	27.104	-0.136	-0.136	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.045	-0.017	30.925	0.193	0.193	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.899	-0.963	33.769	-7.518	-7.518	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.011	0.009	35.855	-0.028	-0.028	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.761	-0.857	31.692	-8.471	-8.471	0.000	0.000	0.000	0.000
238	A	238	MET	0	-0.037	-0.010	29.398	-0.348	-0.348	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.001	0.003	32.232	-0.120	-0.120	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.020	0.019	33.352	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.012	-0.019	28.549	-0.085	-0.085	0.000	0.000	0.000	0.000
242	A	242	HIS	0	-0.046	-0.033	29.994	-0.390	-0.390	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.030	0.000	31.690	-0.023	-0.023	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.011	0.006	30.098	0.016	0.016	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.855	-0.927	25.320	-11.213	-11.213	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.011	0.013	29.330	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	TRP	0	-0.052	-0.051	32.627	0.234	0.234	0.000	0.000	0.000	0.000
248	A	248	ASN	0	-0.063	-0.050	28.972	0.016	0.016	0.000	0.000	0.000	0.000
249	A	249	ASN	0	-0.036	-0.015	24.980	-0.111	-0.111	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.808	-0.918	28.528	-9.942	-9.942	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.053	-0.010	30.722	0.125	0.125	0.000	0.000	0.000	0.000
252	A	252	PHE	0	0.017	-0.020	30.839	0.148	0.148	0.000	0.000	0.000	0.000
253	A	253	MET	0	-0.027	0.016	25.793	-0.165	-0.165	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.891	-0.961	29.790	-8.845	-8.845	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.023	-0.005	32.672	0.099	0.099	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.022	-0.010	30.444	0.100	0.100	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.016	-0.002	27.787	-0.033	-0.033	0.000	0.000	0.000	0.000
258	A	258	HIS	0	-0.008	-0.012	29.921	0.286	0.286	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.016	0.012	33.883	0.249	0.249	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.829	0.890	36.252	8.131	8.131	0.000	0.000	0.000	0.000
261	A	261	PHE	0	0.027	0.012	36.315	-0.169	-0.169	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.078	0.048	34.231	0.191	0.191	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.865	-0.932	36.951	-7.293	-7.293	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.881	-0.926	36.716	-7.848	-7.848	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.042	0.025	35.916	0.176	0.176	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.011	-0.005	39.123	0.190	0.190	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.063	-0.035	42.336	0.214	0.214	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.001	0.000	40.112	0.195	0.195	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.049	0.020	39.876	0.163	0.163	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.911	0.963	43.745	6.532	6.532	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.792	0.877	44.083	6.852	6.852	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.732	-0.806	43.730	-6.662	-6.662	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.046	-0.014	47.121	0.043	0.043	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.056	-0.043	43.866	0.095	0.095	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.034	-0.004	43.692	-0.098	-0.098	0.000	0.000	0.000	0.000
276	A	276	TRP	0	0.025	0.020	39.013	0.093	0.093	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.014	-0.004	45.619	0.097	0.097	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.006	0.011	45.645	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.025	-0.021	47.390	0.210	0.210	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.003	0.005	47.713	-0.156	-0.156	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.834	-0.931	47.728	-6.243	-6.243	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.792	-0.863	45.041	-6.776	-6.776	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.016	-0.011	43.050	-0.190	-0.190	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.015	0.006	42.909	-0.161	-0.161	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.022	0.023	41.661	-0.156	-0.156	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.019	-0.011	38.043	-0.197	-0.197	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.020	0.011	38.551	-0.234	-0.234	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.976	-0.991	39.350	-7.304	-7.304	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.140	-0.073	38.205	-0.189	-0.189	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.920	0.970	33.420	8.542	8.542	0.000	0.000	0.000	0.000
291	A	291	VAL	0	-0.008	-0.006	28.827	0.058	0.058	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.809	-0.875	29.854	-9.899	-9.899	0.000	0.000	0.000	0.000
293	A	293	TYR	0	-0.117	-0.082	24.595	-0.385	-0.385	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.022	0.006	24.109	0.437	0.437	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.001	0.005	22.067	-0.661	-0.661	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.034	-0.019	19.942	0.552	0.552	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.016	-0.018	19.632	-1.103	-1.103	0.000	0.000	0.000	0.000
298	A	298	PHE	0	-0.012	-0.013	15.642	0.043	0.043	0.000	0.000	0.000	0.000
299	A	299	TYR	0	-0.037	-0.042	17.275	-0.740	-0.740	0.000	0.000	0.000	0.000
300	A	300	HIS	1	0.867	0.932	18.951	11.506	11.506	0.000	0.000	0.000	0.000
301	A	301	PRO	0	0.002	0.027	18.593	0.109	0.109	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.884	0.946	20.816	11.219	11.219	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.805	0.874	19.717	11.813	11.813	0.000	0.000	0.000	0.000
304	A	304	VAL	0	-0.006	0.012	26.264	0.200	0.200	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.856	0.941	29.988	7.619	7.619	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.044	0.006	32.958	0.056	0.056	0.000	0.000	0.000	0.000
307	A	307	PRO	0	-0.024	-0.006	36.451	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.968	-0.982	38.879	-7.058	-7.058	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.034	-0.018	40.456	0.184	0.184	0.000	0.000	0.000	0.000
310	A	310	ILE	0	0.018	0.011	43.343	-0.076	-0.076	0.000	0.000	0.000	0.000
311	A	311	PRO	0	-0.035	-0.003	44.886	0.159	0.159	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.011	-0.017	47.954	0.014	0.014	0.000	0.000	0.000	0.000
313	A	313	ILE	0	-0.024	-0.010	50.660	0.075	0.075	0.000	0.000	0.000	0.000
314	A	314	SER	0	0.026	0.003	46.338	-0.142	-0.142	0.000	0.000	0.000	0.000
315	A	315	PRO	0	-0.040	-0.010	46.299	0.084	0.084	0.000	0.000	0.000	0.000
316	A	316	SER	0	0.020	-0.005	44.103	0.072	0.072	0.000	0.000	0.000	0.000
317	A	317	TRP	0	-0.041	-0.019	38.591	-0.047	-0.047	0.000	0.000	0.000	0.000
318	A	318	SER	0	0.067	0.022	38.941	-0.086	-0.086	0.000	0.000	0.000	0.000
319	A	319	PRO	0	0.015	0.024	35.441	0.107	0.107	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.889	-0.957	34.353	-8.166	-8.166	0.000	0.000	0.000	0.000
321	A	321	TRP	0	-0.084	-0.042	37.520	0.172	0.172	0.000	0.000	0.000	0.000
322	A	322	TYR	0	-0.085	-0.078	37.446	0.182	0.182	0.000	0.000	0.000	0.000
323	A	323	TYR	0	-0.027	-0.020	32.620	-0.124	-0.124	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.772	-0.865	34.888	-7.529	-7.529	0.000	0.000	0.000	0.000
325	A	325	PRO	0	-0.005	-0.006	30.803	-0.264	-0.264	0.000	0.000	0.000	0.000
326	A	326	TYR	0	-0.008	-0.011	27.217	0.105	0.105	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.021	-0.010	26.598	-0.338	-0.338	0.000	0.000	0.000	0.000
328	A	328	MET	0	0.024	0.012	20.847	0.117	0.117	0.000	0.000	0.000	0.000
329	A	329	PRO	0	-0.006	-0.013	25.098	-0.194	-0.194	0.000	0.000	0.000	0.000
330	A	330	GLY	0	0.006	0.000	23.485	-0.200	-0.200	0.000	0.000	0.000	0.000
331	A	331	HIS	0	-0.030	0.002	20.911	-0.246	-0.246	0.000	0.000	0.000	0.000
332	A	332	ARG	1	0.856	0.906	11.640	17.306	17.306	0.000	0.000	0.000	0.000
333	A	333	MET	0	-0.003	0.003	19.049	-0.073	-0.073	0.000	0.000	0.000	0.000
334	A	334	ASN	0	-0.005	-0.009	19.762	0.223	0.223	0.000	0.000	0.000	0.000
335	A	335	VAL	0	0.040	-0.006	21.408	0.329	0.329	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.803	-0.858	24.192	-10.361	-10.361	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.829	0.928	22.807	11.062	11.062	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.023	0.034	25.411	0.216	0.216	0.000	0.000	0.000	0.000
339	A	339	TRP	0	0.021	-0.010	21.340	-0.102	-0.102	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.785	-0.869	19.266	-12.438	-12.438	0.000	0.000	0.000	0.000
341	A	341	ILE	0	-0.054	-0.033	14.142	-0.365	-0.365	0.000	0.000	0.000	0.000
342	A	342	TYR	0	0.035	-0.003	15.358	0.046	0.046	0.000	0.000	0.000	0.000
343	A	343	PRO	0	0.018	0.013	10.483	0.188	0.188	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.823	-0.909	12.406	-18.567	-18.567	0.000	0.000	0.000	0.000
345	A	345	ALA	0	0.028	0.013	13.372	-0.055	-0.055	0.000	0.000	0.000	0.000
346	A	346	VAL	0	-0.028	-0.017	12.265	0.359	0.359	0.000	0.000	0.000	0.000
347	A	347	TYR	0	-0.044	-0.016	11.389	0.055	0.055	0.000	0.000	0.000	0.000
348	A	348	ASP	-1	-0.802	-0.886	13.626	-14.342	-14.342	0.000	0.000	0.000	0.000
349	A	349	ILE	0	-0.027	-0.005	16.978	0.538	0.538	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.011	0.017	14.737	0.345	0.345	0.000	0.000	0.000	0.000
351	A	351	ILE	0	-0.023	0.002	15.781	0.296	0.296	0.000	0.000	0.000	0.000
352	A	352	LYS	1	0.911	0.960	18.548	11.554	11.554	0.000	0.000	0.000	0.000
353	A	353	MET	0	-0.008	-0.010	19.551	0.603	0.603	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.721	0.820	17.788	15.420	15.420	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.820	-0.879	21.268	-13.065	-13.065	0.000	0.000	0.000	0.000
356	A	356	HIS	0	-0.033	-0.021	23.967	0.304	0.304	0.000	0.000	0.000	0.000
357	A	357	TYR	0	-0.024	-0.025	24.922	0.478	0.478	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.860	-0.939	25.938	-10.639	-10.639	0.000	0.000	0.000	0.000
359	A	359	ASN	0	-0.023	0.002	20.035	-0.500	-0.500	0.000	0.000	0.000	0.000
360	A	360	ILE	0	0.012	0.016	23.194	-0.360	-0.360	0.000	0.000	0.000	0.000
361	A	361	PRO	0	-0.019	-0.011	21.931	-0.559	-0.559	0.000	0.000	0.000	0.000
362	A	362	TRP	0	0.024	-0.005	15.542	0.320	0.320	0.000	0.000	0.000	0.000
363	A	363	PHE	0	0.018	0.017	17.844	-0.816	-0.816	0.000	0.000	0.000	0.000
364	A	364	LEU	0	0.034	0.010	13.852	0.538	0.538	0.000	0.000	0.000	0.000
365	A	365	SER	0	-0.010	-0.004	17.244	-0.464	-0.464	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.893	-0.954	19.093	-11.970	-11.970	0.000	0.000	0.000	0.000
367	A	367	ASN	0	0.003	0.012	13.219	-1.210	-1.210	0.000	0.000	0.000	0.000
368	A	368	GLY	0	0.020	0.011	15.919	-0.511	-0.511	0.000	0.000	0.000	0.000
369	A	369	VAL	0	-0.037	-0.009	15.888	0.517	0.517	0.000	0.000	0.000	0.000
370	A	370	GLY	0	0.057	0.024	18.249	-0.013	-0.013	0.000	0.000	0.000	0.000
371	A	371	ILE	0	-0.040	-0.013	19.448	0.067	0.067	0.000	0.000	0.000	0.000
372	A	372	SER	0	-0.018	-0.027	22.628	0.196	0.196	0.000	0.000	0.000	0.000
373	A	373	GLY	0	0.029	0.015	25.542	-0.171	-0.171	0.000	0.000	0.000	0.000
374	A	374	GLU	-1	-0.713	-0.829	21.110	-13.040	-13.040	0.000	0.000	0.000	0.000
375	A	375	ASP	-1	-0.848	-0.914	24.720	-10.023	-10.023	0.000	0.000	0.000	0.000
376	A	376	ARG	1	0.861	0.913	25.746	10.518	10.518	0.000	0.000	0.000	0.000
377	A	377	TYR	0	-0.031	-0.006	21.500	0.071	0.071	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.707	0.837	22.786	10.141	10.141	0.000	0.000	0.000	0.000
379	A	379	ASP	-1	-0.805	-0.911	23.291	-12.322	-12.322	0.000	0.000	0.000	0.000
380	A	380	GLU	-1	-0.960	-0.977	25.692	-11.128	-11.128	0.000	0.000	0.000	0.000
381	A	381	THR	0	-0.063	-0.028	24.803	0.330	0.330	0.000	0.000	0.000	0.000
382	A	382	GLY	0	-0.021	-0.002	27.653	0.115	0.115	0.000	0.000	0.000	0.000
383	A	383	GLN	0	-0.046	-0.022	20.479	0.132	0.132	0.000	0.000	0.000	0.000
384	A	384	ILE	0	0.008	0.004	20.942	0.036	0.036	0.000	0.000	0.000	0.000
385	A	385	GLN	0	0.080	0.036	18.338	-0.491	-0.491	0.000	0.000	0.000	0.000
386	A	386	ASP	-1	-0.724	-0.813	17.406	-15.953	-15.953	0.000	0.000	0.000	0.000
387	A	387	ASP	-1	-0.876	-0.951	13.949	-18.065	-18.065	0.000	0.000	0.000	0.000
388	A	388	TYR	0	-0.034	-0.046	12.790	-1.182	-1.182	0.000	0.000	0.000	0.000
389	A	389	ARG	1	0.763	0.862	13.581	14.100	14.100	0.000	0.000	0.000	0.000
390	A	390	ILE	0	-0.010	0.001	9.457	-1.198	-1.198	0.000	0.000	0.000	0.000
391	A	391	GLN	0	-0.076	-0.041	8.708	-1.552	-1.552	0.000	0.000	0.000	0.000
392	A	392	PHE	0	0.022	0.015	8.855	-1.179	-1.179	0.000	0.000	0.000	0.000
393	A	393	LEU	0	0.031	0.027	10.340	-0.501	-0.501	0.000	0.000	0.000	0.000
395	A	395	GLU	-1	-0.811	-0.865	5.476	-22.832	-22.832	0.000	0.000	0.000	0.000
396	A	396	HIS	0	-0.004	-0.016	7.238	0.090	0.090	0.000	0.000	0.000	0.000
397	A	397	LEU	0	-0.013	0.014	7.105	-0.252	-0.252	0.000	0.000	0.000	0.000
399	A	399	TYR	0	-0.079	-0.058	5.423	-0.989	-0.989	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.024	0.017	8.652	0.867	0.867	0.000	0.000	0.000	0.000
401	A	401	HIS	0	-0.057	-0.022	5.976	-0.582	-0.582	0.000	0.000	0.000	0.000
402	A	402	LYS	1	0.973	0.984	5.371	30.035	30.035	0.000	0.000	0.000	0.000
403	A	403	GLY	0	0.056	0.020	8.900	1.630	1.630	0.000	0.000	0.000	0.000
404	A	404	ILE	0	-0.035	-0.007	11.014	1.047	1.047	0.000	0.000	0.000	0.000
405	A	405	GLU	-1	-0.972	-0.983	8.414	-30.980	-30.980	0.000	0.000	0.000	0.000
406	A	406	ALA	0	-0.054	-0.019	11.957	1.265	1.265	0.000	0.000	0.000	0.000
407	A	407	GLY	0	0.015	0.007	14.355	1.485	1.485	0.000	0.000	0.000	0.000
408	A	408	SER	0	-0.018	-0.014	15.573	1.119	1.119	0.000	0.000	0.000	0.000
409	A	409	ASN	0	-0.067	-0.032	16.279	-1.741	-1.741	0.000	0.000	0.000	0.000
410	A	410	CYS	0	-0.072	-0.009	14.437	0.596	0.596	0.000	0.000	0.000	0.000
411	A	411	PHE	0	-0.001	-0.009	15.863	-1.174	-1.174	0.000	0.000	0.000	0.000
412	A	412	GLY	0	0.028	-0.009	15.581	0.070	0.070	0.000	0.000	0.000	0.000
413	A	413	TYR	0	-0.046	-0.040	11.889	-0.529	-0.529	0.000	0.000	0.000	0.000
414	A	414	HIS	0	-0.020	-0.024	14.651	0.268	0.268	0.000	0.000	0.000	0.000
415	A	415	VAL	0	0.017	0.007	14.186	0.262	0.262	0.000	0.000	0.000	0.000
416	A	416	TRP	0	-0.012	0.009	16.793	0.640	0.640	0.000	0.000	0.000	0.000
417	A	417	THR	0	-0.022	-0.046	19.169	0.018	0.018	0.000	0.000	0.000	0.000
418	A	418	PRO	0	0.011	0.012	20.332	-0.353	-0.353	0.000	0.000	0.000	0.000
419	A	419	ILE	0	0.008	-0.006	21.420	-0.196	-0.196	0.000	0.000	0.000	0.000
420	A	420	ASP	-1	-0.771	-0.870	23.981	-11.741	-11.741	0.000	0.000	0.000	0.000
421	A	421	GLY	0	0.036	0.034	25.554	0.371	0.371	0.000	0.000	0.000	0.000
422	A	422	TRP	0	-0.033	-0.016	27.794	-0.176	-0.176	0.000	0.000	0.000	0.000
423	A	423	SER	0	-0.018	-0.016	26.869	-0.193	-0.193	0.000	0.000	0.000	0.000
424	A	424	TRP	0	0.003	-0.008	28.925	0.183	0.183	0.000	0.000	0.000	0.000
425	A	425	LEU	0	0.102	0.068	32.548	0.001	0.001	0.000	0.000	0.000	0.000
426	A	426	ASN	0	-0.086	-0.043	29.625	0.093	0.093	0.000	0.000	0.000	0.000
427	A	427	ALA	0	0.030	0.018	31.254	-0.131	-0.131	0.000	0.000	0.000	0.000
428	A	428	TYR	0	0.010	-0.012	29.207	-0.236	-0.236	0.000	0.000	0.000	0.000
429	A	429	LYS	1	0.929	1.001	29.497	9.060	9.060	0.000	0.000	0.000	0.000
430	A	430	ASN	0	-0.042	-0.043	25.048	-0.074	-0.074	0.000	0.000	0.000	0.000
431	A	431	ARG	1	0.803	0.891	23.822	10.388	10.388	0.000	0.000	0.000	0.000
432	A	432	TYR	0	0.045	0.008	20.285	-0.060	-0.060	0.000	0.000	0.000	0.000
433	A	433	GLY	0	-0.026	0.014	19.883	-0.553	-0.553	0.000	0.000	0.000	0.000
434	A	434	LEU	0	0.001	0.002	15.312	-0.297	-0.297	0.000	0.000	0.000	0.000
435	A	435	VAL	0	-0.032	-0.013	19.081	-0.062	-0.062	0.000	0.000	0.000	0.000
436	A	436	GLU	-1	-0.816	-0.902	22.653	-10.731	-10.731	0.000	0.000	0.000	0.000
437	A	437	ASN	0	-0.011	-0.013	25.262	0.149	0.149	0.000	0.000	0.000	0.000
438	A	438	ASN	0	0.002	0.001	28.608	0.260	0.260	0.000	0.000	0.000	0.000
439	A	439	ILE	0	0.044	0.007	31.348	0.141	0.141	0.000	0.000	0.000	0.000
440	A	440	HIS	0	0.003	0.016	33.658	0.295	0.295	0.000	0.000	0.000	0.000
441	A	441	THR	0	-0.038	-0.028	34.859	0.129	0.129	0.000	0.000	0.000	0.000
442	A	442	GLN	0	0.033	0.027	33.439	-0.221	-0.221	0.000	0.000	0.000	0.000
443	A	443	VAL	0	-0.005	0.016	31.396	-0.181	-0.181	0.000	0.000	0.000	0.000
444	A	444	ARG	1	0.785	0.859	27.288	10.041	10.041	0.000	0.000	0.000	0.000
445	A	445	ARG	1	0.883	0.936	25.338	10.907	10.907	0.000	0.000	0.000	0.000
446	A	446	PRO	0	-0.021	-0.007	21.217	-0.174	-0.174	0.000	0.000	0.000	0.000
447	A	447	LYS	1	0.796	0.906	19.277	13.395	13.395	0.000	0.000	0.000	0.000
448	A	448	ALA	0	0.027	0.015	16.372	-0.614	-0.614	0.000	0.000	0.000	0.000
449	A	449	SER	0	-0.070	-0.089	13.984	-1.275	-1.275	0.000	0.000	0.000	0.000
450	A	450	ALA	0	0.031	0.023	14.363	-1.324	-1.324	0.000	0.000	0.000	0.000
451	A	451	TYR	0	0.020	0.004	15.985	-0.862	-0.862	0.000	0.000	0.000	0.000
452	A	452	TRP	0	-0.061	-0.026	7.011	-1.275	-1.275	0.000	0.000	0.000	0.000
453	A	453	PHE	0	0.014	0.009	11.162	-2.611	-2.611	0.000	0.000	0.000	0.000
454	A	454	LYS	1	0.959	0.997	12.475	16.446	16.446	0.000	0.000	0.000	0.000
455	A	455	LYS	1	0.885	0.954	8.409	31.517	31.517	0.000	0.000	0.000	0.000
456	A	456	VAL	0	-0.028	-0.006	7.251	-1.933	-1.933	0.000	0.000	0.000	0.000
457	A	457	ALA	0	0.050	0.027	9.030	-1.608	-1.608	0.000	0.000	0.000	0.000
458	A	458	THR	0	-0.077	-0.053	11.986	0.877	0.877	0.000	0.000	0.000	0.000
459	A	459	HIS	0	-0.065	-0.044	7.567	0.363	0.363	0.000	0.000	0.000	0.000
460	A	460	ASN	0	-0.019	0.002	7.925	-2.497	-2.497	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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