FMO DATABASE

FMODB ID: KQ6Y3

Calculation Name: 2B5E-A-Xray549

Preferred Name:

Target Type:

Ligand Name: glycerol | barium ion

Ligand 3-letter code: GOL | BA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2B5E

Chain ID: A

ChEMBL ID:

UniProt ID: P17967

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	481
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8261690.466961
FMO2-HF: Nuclear repulsion	8071247.597294
FMO2-HF: Total energy	-190442.869668
FMO2-MP2: Total energy	-190998.163564

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:22:MET)

Summations of interaction energy for fragment #1(A:22: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.
-334.04	-332.029	0.054	-0.882	-1.183	-0.004

Interaction energy analysis for fragmet #1(A:22:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.847 / q_NPA : 0.914

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	24	GLN	0	0.013	0.007	3.259	-10.369	-8.645	0.055	-0.866	-0.913	-0.004
4	A	25	GLU	-1	-0.935	-0.973	4.408	-40.639	-40.352	-0.001	-0.016	-0.270	0.000
5	A	26	ALA	0	-0.004	-0.007	6.978	1.243	1.243	0.000	0.000	0.000	0.000
6	A	27	VAL	0	-0.003	0.022	8.848	1.552	1.552	0.000	0.000	0.000	0.000
7	A	28	ALA	0	0.026	0.010	9.352	-2.924	-2.924	0.000	0.000	0.000	0.000
8	A	29	PRO	0	-0.055	-0.021	8.549	-0.593	-0.593	0.000	0.000	0.000	0.000
9	A	30	GLU	-1	-0.940	-0.982	10.215	-19.106	-19.106	0.000	0.000	0.000	0.000
10	A	31	ASP	-1	-0.952	-0.971	12.046	-23.378	-23.378	0.000	0.000	0.000	0.000
11	A	32	SER	0	-0.051	-0.030	13.178	1.224	1.224	0.000	0.000	0.000	0.000
12	A	33	ALA	0	0.020	0.006	15.111	0.668	0.668	0.000	0.000	0.000	0.000
13	A	34	VAL	0	-0.063	-0.016	15.488	0.819	0.819	0.000	0.000	0.000	0.000
14	A	35	VAL	0	0.005	0.005	17.172	-0.354	-0.354	0.000	0.000	0.000	0.000
15	A	36	LYS	1	0.865	0.932	15.452	17.967	17.967	0.000	0.000	0.000	0.000
16	A	37	LEU	0	-0.025	-0.014	18.285	0.715	0.715	0.000	0.000	0.000	0.000
17	A	38	ALA	0	-0.001	-0.004	20.821	-0.559	-0.559	0.000	0.000	0.000	0.000
18	A	39	THR	0	-0.013	-0.039	22.985	0.485	0.485	0.000	0.000	0.000	0.000
19	A	40	ASP	-1	-0.949	-0.971	25.760	-11.483	-11.483	0.000	0.000	0.000	0.000
20	A	41	SER	0	0.030	0.020	24.595	0.115	0.115	0.000	0.000	0.000	0.000
21	A	42	PHE	0	-0.011	-0.006	24.754	0.072	0.072	0.000	0.000	0.000	0.000
22	A	43	ASN	0	0.053	0.012	26.951	-0.142	-0.142	0.000	0.000	0.000	0.000
23	A	44	GLU	-1	-0.937	-0.963	29.939	-9.622	-9.622	0.000	0.000	0.000	0.000
24	A	45	TYR	0	0.013	0.009	25.325	0.078	0.078	0.000	0.000	0.000	0.000
25	A	46	ILE	0	0.027	0.023	27.383	0.084	0.084	0.000	0.000	0.000	0.000
26	A	47	GLN	0	-0.002	0.005	30.311	0.233	0.233	0.000	0.000	0.000	0.000
27	A	48	SER	0	-0.081	-0.066	30.991	0.163	0.163	0.000	0.000	0.000	0.000
28	A	49	HIS	1	0.773	0.875	28.530	10.804	10.804	0.000	0.000	0.000	0.000
29	A	50	ASP	-1	-0.870	-0.922	31.236	-9.020	-9.020	0.000	0.000	0.000	0.000
30	A	51	LEU	0	0.029	0.012	29.564	0.056	0.056	0.000	0.000	0.000	0.000
31	A	52	VAL	0	-0.030	-0.020	25.222	-0.377	-0.377	0.000	0.000	0.000	0.000
32	A	53	LEU	0	0.004	0.005	22.822	0.294	0.294	0.000	0.000	0.000	0.000
33	A	54	ALA	0	-0.007	-0.009	22.355	-0.494	-0.494	0.000	0.000	0.000	0.000
34	A	55	GLU	-1	-0.828	-0.907	16.492	-18.720	-18.720	0.000	0.000	0.000	0.000
35	A	56	PHE	0	0.012	-0.005	19.790	-0.350	-0.350	0.000	0.000	0.000	0.000
36	A	57	PHE	0	0.030	-0.014	12.904	-0.141	-0.141	0.000	0.000	0.000	0.000
37	A	58	ALA	0	0.056	0.037	15.849	0.607	0.607	0.000	0.000	0.000	0.000
38	A	59	PRO	0	0.035	0.013	10.723	-0.844	-0.844	0.000	0.000	0.000	0.000
39	A	60	TRP	0	-0.036	-0.024	10.823	-2.068	-2.068	0.000	0.000	0.000	0.000
40	A	61	CYS	0	0.012	0.045	12.965	0.927	0.927	0.000	0.000	0.000	0.000
41	A	62	GLY	0	0.000	-0.011	12.633	-1.231	-1.231	0.000	0.000	0.000	0.000
42	A	63	HIS	0	0.037	0.003	13.520	-1.393	-1.393	0.000	0.000	0.000	0.000
43	A	65	LYS	1	0.898	0.963	8.545	27.998	27.998	0.000	0.000	0.000	0.000
44	A	66	ASN	0	-0.054	-0.036	11.043	-2.554	-2.554	0.000	0.000	0.000	0.000
45	A	67	MET	0	0.026	0.036	13.468	0.595	0.595	0.000	0.000	0.000	0.000
46	A	68	ALA	0	0.043	0.041	10.864	0.491	0.491	0.000	0.000	0.000	0.000
47	A	69	PRO	0	-0.041	-0.028	9.661	0.415	0.415	0.000	0.000	0.000	0.000
48	A	70	GLU	-1	-0.860	-0.920	12.035	-17.331	-17.331	0.000	0.000	0.000	0.000
49	A	71	TYR	0	0.000	-0.021	15.433	1.333	1.333	0.000	0.000	0.000	0.000
50	A	72	VAL	0	0.030	0.009	11.806	0.809	0.809	0.000	0.000	0.000	0.000
51	A	73	LYS	1	0.935	0.975	14.972	18.365	18.365	0.000	0.000	0.000	0.000
52	A	74	ALA	0	0.010	0.000	16.728	0.980	0.980	0.000	0.000	0.000	0.000
53	A	75	ALA	0	0.020	0.010	17.811	0.782	0.782	0.000	0.000	0.000	0.000
54	A	76	GLU	-1	-0.906	-0.961	17.441	-16.319	-16.319	0.000	0.000	0.000	0.000
55	A	77	THR	0	-0.103	-0.060	19.531	0.818	0.818	0.000	0.000	0.000	0.000
56	A	78	LEU	0	-0.006	-0.010	22.380	0.792	0.792	0.000	0.000	0.000	0.000
57	A	79	VAL	0	0.022	0.025	21.584	0.567	0.567	0.000	0.000	0.000	0.000
58	A	80	GLU	-1	-0.907	-0.938	24.481	-10.674	-10.674	0.000	0.000	0.000	0.000
59	A	81	LYS	1	0.813	0.889	27.106	11.247	11.247	0.000	0.000	0.000	0.000
60	A	82	ASN	0	-0.074	-0.033	28.178	0.307	0.307	0.000	0.000	0.000	0.000
61	A	83	ILE	0	0.011	0.022	25.809	0.195	0.195	0.000	0.000	0.000	0.000
62	A	84	THR	0	-0.033	0.003	23.112	-0.405	-0.405	0.000	0.000	0.000	0.000
63	A	85	LEU	0	0.024	0.025	19.509	0.280	0.280	0.000	0.000	0.000	0.000
64	A	86	ALA	0	0.016	0.010	19.979	-0.456	-0.456	0.000	0.000	0.000	0.000
65	A	87	GLN	0	-0.025	-0.019	13.469	-0.781	-0.781	0.000	0.000	0.000	0.000
66	A	88	ILE	0	0.000	0.008	18.312	0.171	0.171	0.000	0.000	0.000	0.000
67	A	89	ASP	-1	-0.774	-0.861	15.123	-18.559	-18.559	0.000	0.000	0.000	0.000
68	A	90	CYS	0	-0.010	-0.028	17.964	0.712	0.712	0.000	0.000	0.000	0.000
69	A	91	THR	0	-0.152	-0.105	16.954	0.383	0.383	0.000	0.000	0.000	0.000
70	A	92	GLU	-1	-0.897	-0.938	16.621	-17.308	-17.308	0.000	0.000	0.000	0.000
71	A	93	ASN	0	-0.013	0.000	20.296	1.047	1.047	0.000	0.000	0.000	0.000
72	A	94	GLN	0	0.043	0.014	23.185	0.103	0.103	0.000	0.000	0.000	0.000
73	A	95	ASP	-1	-0.903	-0.941	25.398	-10.283	-10.283	0.000	0.000	0.000	0.000
74	A	96	LEU	0	0.026	0.020	24.498	0.245	0.245	0.000	0.000	0.000	0.000
75	A	98	MET	0	-0.040	-0.011	26.124	0.277	0.277	0.000	0.000	0.000	0.000
76	A	99	GLU	-1	-0.887	-0.926	29.534	-9.559	-9.559	0.000	0.000	0.000	0.000
77	A	100	HIS	1	0.808	0.893	27.898	10.521	10.521	0.000	0.000	0.000	0.000
78	A	101	ASN	0	-0.020	-0.008	29.387	-0.120	-0.120	0.000	0.000	0.000	0.000
79	A	102	ILE	0	0.000	-0.002	23.368	-0.088	-0.088	0.000	0.000	0.000	0.000
80	A	103	PRO	0	-0.013	0.006	26.328	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	104	GLY	0	-0.005	-0.006	23.122	0.013	0.013	0.000	0.000	0.000	0.000
82	A	105	PHE	0	-0.051	0.000	18.233	-0.222	-0.222	0.000	0.000	0.000	0.000
83	A	106	PRO	0	-0.014	-0.034	17.663	-0.179	-0.179	0.000	0.000	0.000	0.000
84	A	107	SER	0	-0.004	-0.021	19.467	0.676	0.676	0.000	0.000	0.000	0.000
85	A	108	LEU	0	-0.025	-0.009	20.320	-0.452	-0.452	0.000	0.000	0.000	0.000
86	A	109	LYS	1	0.872	0.919	23.847	11.146	11.146	0.000	0.000	0.000	0.000
87	A	110	ILE	0	-0.008	-0.004	26.338	-0.345	-0.345	0.000	0.000	0.000	0.000
88	A	111	PHE	0	-0.032	-0.011	26.989	0.306	0.306	0.000	0.000	0.000	0.000
89	A	112	LYS	1	0.922	0.964	30.861	9.088	9.088	0.000	0.000	0.000	0.000
90	A	113	ASN	0	0.015	0.019	33.839	0.220	0.220	0.000	0.000	0.000	0.000
91	A	114	SER	0	-0.071	-0.029	33.450	0.211	0.211	0.000	0.000	0.000	0.000
92	A	115	ASP	-1	-0.801	-0.894	34.702	-8.491	-8.491	0.000	0.000	0.000	0.000
93	A	116	VAL	0	-0.025	-0.014	31.324	-0.245	-0.245	0.000	0.000	0.000	0.000
94	A	117	ASN	0	-0.072	-0.050	33.106	-0.187	-0.187	0.000	0.000	0.000	0.000
95	A	118	ASN	0	-0.080	-0.053	35.721	0.028	0.028	0.000	0.000	0.000	0.000
96	A	119	SER	0	-0.040	-0.014	30.663	-0.242	-0.242	0.000	0.000	0.000	0.000
97	A	120	ILE	0	-0.005	-0.006	31.410	0.250	0.250	0.000	0.000	0.000	0.000
98	A	121	ASP	-1	-0.811	-0.881	28.628	-11.124	-11.124	0.000	0.000	0.000	0.000
99	A	122	TYR	0	-0.068	-0.050	23.907	0.351	0.351	0.000	0.000	0.000	0.000
100	A	123	GLU	-1	-0.875	-0.950	26.005	-11.514	-11.514	0.000	0.000	0.000	0.000
101	A	124	GLY	0	-0.011	0.011	27.315	0.038	0.038	0.000	0.000	0.000	0.000
102	A	125	PRO	0	0.004	-0.007	24.537	-0.574	-0.574	0.000	0.000	0.000	0.000
103	A	126	ARG	1	0.950	0.973	19.369	14.921	14.921	0.000	0.000	0.000	0.000
104	A	127	THR	0	-0.012	-0.015	19.026	-0.909	-0.909	0.000	0.000	0.000	0.000
105	A	128	ALA	0	0.021	-0.007	18.595	0.593	0.593	0.000	0.000	0.000	0.000
106	A	129	GLU	-1	-0.947	-0.962	20.521	-13.114	-13.114	0.000	0.000	0.000	0.000
107	A	130	ALA	0	0.048	0.025	23.963	0.536	0.536	0.000	0.000	0.000	0.000
108	A	131	ILE	0	0.026	0.022	20.229	0.373	0.373	0.000	0.000	0.000	0.000
109	A	132	VAL	0	-0.015	-0.017	22.889	0.425	0.425	0.000	0.000	0.000	0.000
110	A	133	GLN	0	-0.023	0.000	25.477	0.255	0.255	0.000	0.000	0.000	0.000
111	A	134	PHE	0	0.046	0.023	27.588	0.379	0.379	0.000	0.000	0.000	0.000
112	A	135	MET	0	0.018	0.011	25.542	0.421	0.421	0.000	0.000	0.000	0.000
113	A	136	ILE	0	-0.021	-0.009	28.430	0.328	0.328	0.000	0.000	0.000	0.000
114	A	137	LYS	1	0.913	0.977	30.882	8.950	8.950	0.000	0.000	0.000	0.000
115	A	138	GLN	0	-0.044	-0.041	30.478	0.539	0.539	0.000	0.000	0.000	0.000
116	A	139	SER	0	-0.053	-0.035	32.567	0.213	0.213	0.000	0.000	0.000	0.000
117	A	140	GLN	0	-0.034	-0.009	34.335	0.295	0.295	0.000	0.000	0.000	0.000
118	A	141	PRO	0	-0.005	-0.021	37.554	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	142	ALA	0	0.020	0.016	40.905	0.003	0.003	0.000	0.000	0.000	0.000
120	A	143	VAL	0	-0.005	-0.003	41.751	0.088	0.088	0.000	0.000	0.000	0.000
121	A	144	ALA	0	0.009	0.017	44.733	0.005	0.005	0.000	0.000	0.000	0.000
122	A	145	VAL	0	-0.022	-0.015	46.140	0.152	0.152	0.000	0.000	0.000	0.000
123	A	146	VAL	0	-0.033	-0.016	49.048	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	147	ALA	0	0.005	0.001	51.611	0.100	0.100	0.000	0.000	0.000	0.000
125	A	148	ASP	-1	-0.893	-0.960	53.410	-5.834	-5.834	0.000	0.000	0.000	0.000
126	A	149	LEU	0	0.045	0.022	51.354	-0.120	-0.120	0.000	0.000	0.000	0.000
127	A	150	PRO	0	-0.021	-0.005	52.081	-0.090	-0.090	0.000	0.000	0.000	0.000
128	A	151	ALA	0	0.005	0.000	51.786	-0.082	-0.082	0.000	0.000	0.000	0.000
129	A	152	TYR	0	-0.016	-0.015	43.478	-0.079	-0.079	0.000	0.000	0.000	0.000
130	A	153	LEU	0	-0.008	-0.023	47.603	-0.140	-0.140	0.000	0.000	0.000	0.000
131	A	154	ALA	0	-0.019	0.002	48.589	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	155	ASN	0	-0.133	-0.054	44.700	0.037	0.037	0.000	0.000	0.000	0.000
133	A	156	GLU	-1	-0.874	-0.933	42.331	-7.649	-7.649	0.000	0.000	0.000	0.000
134	A	157	THR	0	-0.077	-0.039	40.997	0.121	0.121	0.000	0.000	0.000	0.000
135	A	158	PHE	0	-0.011	-0.005	40.518	-0.233	-0.233	0.000	0.000	0.000	0.000
136	A	159	VAL	0	-0.002	-0.004	36.557	0.062	0.062	0.000	0.000	0.000	0.000
137	A	160	THR	0	0.004	0.014	38.405	-0.038	-0.038	0.000	0.000	0.000	0.000
138	A	161	PRO	0	-0.026	-0.017	41.002	0.148	0.148	0.000	0.000	0.000	0.000
139	A	162	VAL	0	-0.004	0.014	43.588	-0.141	-0.141	0.000	0.000	0.000	0.000
140	A	163	ILE	0	0.007	0.008	45.670	0.224	0.224	0.000	0.000	0.000	0.000
141	A	164	VAL	0	0.008	-0.011	48.231	-0.043	-0.043	0.000	0.000	0.000	0.000
142	A	165	GLN	0	-0.002	-0.003	51.068	0.163	0.163	0.000	0.000	0.000	0.000
143	A	166	SER	0	-0.016	-0.024	53.612	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	167	GLY	0	0.043	0.030	56.554	0.063	0.063	0.000	0.000	0.000	0.000
145	A	168	LYS	1	0.937	0.959	59.437	4.854	4.854	0.000	0.000	0.000	0.000
146	A	169	ILE	0	-0.007	0.002	55.181	0.046	0.046	0.000	0.000	0.000	0.000
147	A	170	ASP	-1	-0.916	-0.945	58.996	-5.399	-5.399	0.000	0.000	0.000	0.000
148	A	171	ALA	0	0.008	-0.023	57.019	-0.106	-0.106	0.000	0.000	0.000	0.000
149	A	172	ASP	-1	-0.917	-0.948	55.643	-5.658	-5.658	0.000	0.000	0.000	0.000
150	A	173	PHE	0	0.023	-0.002	53.503	-0.122	-0.122	0.000	0.000	0.000	0.000
151	A	174	ASN	0	0.031	0.024	52.298	-0.177	-0.177	0.000	0.000	0.000	0.000
152	A	175	ALA	0	-0.031	-0.010	51.315	-0.160	-0.160	0.000	0.000	0.000	0.000
153	A	176	THR	0	-0.020	-0.026	49.947	-0.199	-0.199	0.000	0.000	0.000	0.000
154	A	177	PHE	0	-0.003	0.001	48.535	-0.154	-0.154	0.000	0.000	0.000	0.000
155	A	178	TYR	0	0.025	-0.001	46.297	-0.218	-0.218	0.000	0.000	0.000	0.000
156	A	179	SER	0	-0.061	-0.008	45.433	-0.269	-0.269	0.000	0.000	0.000	0.000
157	A	180	MET	0	-0.006	-0.011	44.520	-0.215	-0.215	0.000	0.000	0.000	0.000
158	A	181	ALA	0	0.021	0.010	43.923	-0.161	-0.161	0.000	0.000	0.000	0.000
159	A	182	ASN	0	-0.097	-0.070	40.901	-0.357	-0.357	0.000	0.000	0.000	0.000
160	A	183	LYS	1	0.812	0.910	39.701	7.079	7.079	0.000	0.000	0.000	0.000
161	A	184	HIS	1	0.810	0.866	39.672	7.485	7.485	0.000	0.000	0.000	0.000
162	A	185	PHE	0	0.015	0.020	35.159	-0.035	-0.035	0.000	0.000	0.000	0.000
163	A	186	ASN	0	-0.034	-0.027	33.841	-0.163	-0.163	0.000	0.000	0.000	0.000
164	A	187	ASP	-1	-0.816	-0.872	36.332	-8.549	-8.549	0.000	0.000	0.000	0.000
165	A	188	TYR	0	0.010	-0.033	38.982	0.134	0.134	0.000	0.000	0.000	0.000
166	A	189	ASP	-1	-0.842	-0.889	40.127	-8.162	-8.162	0.000	0.000	0.000	0.000
167	A	190	PHE	0	0.000	0.000	42.506	0.235	0.235	0.000	0.000	0.000	0.000
168	A	191	VAL	0	-0.006	-0.001	45.468	-0.040	-0.040	0.000	0.000	0.000	0.000
169	A	192	SER	0	-0.001	-0.003	48.314	0.125	0.125	0.000	0.000	0.000	0.000
170	A	193	ALA	0	0.006	0.002	51.406	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	194	GLU	-1	-0.968	-0.978	54.251	-5.512	-5.512	0.000	0.000	0.000	0.000
172	A	195	ASN	0	-0.054	-0.054	57.080	0.042	0.042	0.000	0.000	0.000	0.000
173	A	196	ALA	0	-0.004	-0.005	60.666	0.036	0.036	0.000	0.000	0.000	0.000
174	A	197	ASP	-1	-0.978	-0.989	63.519	-4.795	-4.795	0.000	0.000	0.000	0.000
175	A	198	ASP	-1	-0.890	-0.913	62.293	-5.107	-5.107	0.000	0.000	0.000	0.000
176	A	199	ASP	-1	-0.982	-1.003	63.734	-4.904	-4.904	0.000	0.000	0.000	0.000
177	A	200	PHE	0	-0.085	-0.032	56.689	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	201	LYS	1	0.915	0.954	58.218	5.363	5.363	0.000	0.000	0.000	0.000
179	A	202	LEU	0	0.013	0.030	51.762	-0.065	-0.065	0.000	0.000	0.000	0.000
180	A	203	SER	0	-0.038	-0.026	53.561	0.131	0.131	0.000	0.000	0.000	0.000
181	A	204	ILE	0	0.027	0.019	48.344	-0.120	-0.120	0.000	0.000	0.000	0.000
182	A	205	TYR	0	0.006	0.006	48.997	0.134	0.134	0.000	0.000	0.000	0.000
183	A	206	LEU	0	0.039	0.012	46.808	-0.169	-0.169	0.000	0.000	0.000	0.000
184	A	207	PRO	0	0.025	0.007	42.940	0.142	0.142	0.000	0.000	0.000	0.000
185	A	208	SER	0	-0.022	-0.009	45.610	0.008	0.008	0.000	0.000	0.000	0.000
186	A	209	ALA	0	-0.056	-0.038	48.087	0.141	0.141	0.000	0.000	0.000	0.000
187	A	210	MET	0	0.034	0.033	45.685	0.100	0.100	0.000	0.000	0.000	0.000
188	A	211	ASP	-1	-0.947	-0.964	50.707	-5.988	-5.988	0.000	0.000	0.000	0.000
189	A	212	GLU	-1	-1.054	-1.033	53.717	-5.503	-5.503	0.000	0.000	0.000	0.000
190	A	213	PRO	0	-0.027	0.001	53.247	-0.072	-0.072	0.000	0.000	0.000	0.000
191	A	214	VAL	0	0.030	0.018	52.958	0.149	0.149	0.000	0.000	0.000	0.000
192	A	215	VAL	0	-0.033	-0.021	54.299	-0.057	-0.057	0.000	0.000	0.000	0.000
193	A	216	TYR	0	-0.003	-0.005	55.897	0.054	0.054	0.000	0.000	0.000	0.000
194	A	217	ASN	0	-0.001	-0.005	57.588	0.104	0.104	0.000	0.000	0.000	0.000
195	A	218	GLY	0	0.053	0.029	61.180	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	219	LYS	1	0.775	0.881	59.967	5.489	5.489	0.000	0.000	0.000	0.000
197	A	220	LYS	1	0.953	0.956	60.871	4.902	4.902	0.000	0.000	0.000	0.000
198	A	221	ALA	0	0.032	0.022	60.169	-0.061	-0.061	0.000	0.000	0.000	0.000
199	A	222	ASP	-1	-0.821	-0.910	58.947	-5.365	-5.365	0.000	0.000	0.000	0.000
200	A	223	ILE	0	-0.008	0.012	54.150	-0.074	-0.074	0.000	0.000	0.000	0.000
201	A	224	ALA	0	0.035	0.018	54.999	-0.107	-0.107	0.000	0.000	0.000	0.000
202	A	225	ASP	-1	-0.877	-0.932	54.149	-6.027	-6.027	0.000	0.000	0.000	0.000
203	A	226	ALA	0	0.013	-0.002	49.207	-0.048	-0.048	0.000	0.000	0.000	0.000
204	A	227	ASP	-1	-0.889	-0.932	50.169	-6.467	-6.467	0.000	0.000	0.000	0.000
205	A	228	VAL	0	-0.083	-0.044	51.483	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	229	PHE	0	0.006	-0.006	49.195	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	230	GLU	-1	-0.758	-0.852	44.591	-7.299	-7.299	0.000	0.000	0.000	0.000
208	A	231	LYS	1	0.954	0.969	48.490	6.116	6.116	0.000	0.000	0.000	0.000
209	A	232	TRP	0	-0.025	-0.010	50.779	0.012	0.012	0.000	0.000	0.000	0.000
210	A	233	LEU	0	-0.017	-0.012	46.002	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	234	GLN	0	0.020	0.004	44.874	0.083	0.083	0.000	0.000	0.000	0.000
212	A	235	VAL	0	-0.020	0.002	47.293	-0.046	-0.046	0.000	0.000	0.000	0.000
213	A	236	GLU	-1	-0.880	-0.959	49.773	-6.130	-6.130	0.000	0.000	0.000	0.000
214	A	237	ALA	0	-0.076	-0.022	45.945	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	238	LEU	0	0.040	0.019	43.307	-0.216	-0.216	0.000	0.000	0.000	0.000
216	A	239	PRO	0	-0.012	-0.006	42.400	0.205	0.205	0.000	0.000	0.000	0.000
217	A	240	TYR	0	-0.005	-0.013	45.722	0.013	0.013	0.000	0.000	0.000	0.000
218	A	241	PHE	0	0.026	-0.005	45.449	0.025	0.025	0.000	0.000	0.000	0.000
219	A	242	GLY	0	0.010	0.020	42.143	-0.040	-0.040	0.000	0.000	0.000	0.000
220	A	243	GLU	-1	-0.757	-0.838	36.177	-8.579	-8.579	0.000	0.000	0.000	0.000
221	A	244	ILE	0	-0.036	-0.013	37.701	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	245	ASP	-1	-0.826	-0.893	32.400	-9.971	-9.971	0.000	0.000	0.000	0.000
223	A	246	GLY	0	-0.017	-0.027	31.520	0.193	0.193	0.000	0.000	0.000	0.000
224	A	247	SER	0	-0.112	-0.070	31.417	0.094	0.094	0.000	0.000	0.000	0.000
225	A	248	VAL	0	0.054	0.025	32.982	0.167	0.167	0.000	0.000	0.000	0.000
226	A	249	PHE	0	-0.032	-0.023	35.803	0.272	0.272	0.000	0.000	0.000	0.000
227	A	250	ALA	0	0.013	0.009	36.486	0.218	0.218	0.000	0.000	0.000	0.000
228	A	251	GLN	0	0.059	0.023	38.206	0.352	0.352	0.000	0.000	0.000	0.000
229	A	252	TYR	0	0.024	0.001	40.419	0.200	0.200	0.000	0.000	0.000	0.000
230	A	253	VAL	0	-0.023	0.010	40.266	0.212	0.212	0.000	0.000	0.000	0.000
231	A	254	GLU	-1	-0.964	-0.991	40.033	-7.734	-7.734	0.000	0.000	0.000	0.000
232	A	255	SER	0	-0.055	-0.033	44.197	0.219	0.219	0.000	0.000	0.000	0.000
233	A	256	GLY	0	-0.046	-0.022	46.737	0.181	0.181	0.000	0.000	0.000	0.000
234	A	257	LEU	0	-0.079	-0.023	48.287	0.168	0.168	0.000	0.000	0.000	0.000
235	A	258	PRO	0	-0.017	-0.004	47.873	-0.147	-0.147	0.000	0.000	0.000	0.000
236	A	259	LEU	0	0.015	0.011	42.241	0.028	0.028	0.000	0.000	0.000	0.000
237	A	260	GLY	0	0.000	-0.001	46.666	0.006	0.006	0.000	0.000	0.000	0.000
238	A	261	TYR	0	0.037	0.009	39.846	-0.195	-0.195	0.000	0.000	0.000	0.000
239	A	262	LEU	0	-0.024	-0.014	44.268	0.161	0.161	0.000	0.000	0.000	0.000
240	A	263	PHE	0	-0.012	-0.013	38.426	-0.198	-0.198	0.000	0.000	0.000	0.000
241	A	264	TYR	0	-0.044	-0.036	37.785	0.183	0.183	0.000	0.000	0.000	0.000
242	A	265	ASN	0	-0.071	-0.059	38.277	-0.326	-0.326	0.000	0.000	0.000	0.000
243	A	266	ASP	-1	-0.857	-0.931	37.659	-8.173	-8.173	0.000	0.000	0.000	0.000
244	A	267	GLU	-1	-0.825	-0.933	36.328	-8.749	-8.749	0.000	0.000	0.000	0.000
245	A	268	GLU	-1	-1.029	-0.993	39.806	-7.359	-7.359	0.000	0.000	0.000	0.000
246	A	269	GLU	-1	-0.746	-0.881	42.640	-7.379	-7.379	0.000	0.000	0.000	0.000
247	A	270	LEU	0	-0.036	-0.024	40.564	0.195	0.195	0.000	0.000	0.000	0.000
248	A	271	GLU	-1	-0.951	-0.992	43.809	-6.864	-6.864	0.000	0.000	0.000	0.000
249	A	272	GLU	-1	-0.986	-0.985	46.207	-6.497	-6.497	0.000	0.000	0.000	0.000
250	A	273	TYR	0	-0.006	-0.010	46.771	0.212	0.212	0.000	0.000	0.000	0.000
251	A	274	LYS	1	0.980	1.010	41.967	7.639	7.639	0.000	0.000	0.000	0.000
252	A	275	PRO	0	-0.018	0.001	48.144	0.079	0.079	0.000	0.000	0.000	0.000
253	A	276	LEU	0	-0.004	0.008	51.824	0.095	0.095	0.000	0.000	0.000	0.000
254	A	277	PHE	0	0.044	0.006	48.497	0.097	0.097	0.000	0.000	0.000	0.000
255	A	278	THR	0	-0.023	-0.013	49.654	-0.028	-0.028	0.000	0.000	0.000	0.000
256	A	279	GLU	-1	-0.949	-0.971	51.228	-5.548	-5.548	0.000	0.000	0.000	0.000
257	A	280	LEU	0	-0.050	-0.028	52.883	0.085	0.085	0.000	0.000	0.000	0.000
258	A	281	ALA	0	0.051	0.029	50.150	0.053	0.053	0.000	0.000	0.000	0.000
259	A	282	LYS	1	0.911	0.959	52.157	6.036	6.036	0.000	0.000	0.000	0.000
260	A	283	LYS	1	0.881	0.951	54.560	5.531	5.531	0.000	0.000	0.000	0.000
261	A	284	ASN	0	-0.071	-0.048	54.361	0.180	0.180	0.000	0.000	0.000	0.000
262	A	285	ARG	1	0.907	0.984	48.284	6.503	6.503	0.000	0.000	0.000	0.000
263	A	286	GLY	0	0.002	-0.001	53.184	0.122	0.122	0.000	0.000	0.000	0.000
264	A	287	LEU	0	-0.095	-0.049	54.770	0.075	0.075	0.000	0.000	0.000	0.000
265	A	288	MET	0	-0.018	-0.007	50.864	-0.021	-0.021	0.000	0.000	0.000	0.000
266	A	289	ASN	0	0.010	0.016	46.766	0.060	0.060	0.000	0.000	0.000	0.000
267	A	290	PHE	0	0.020	-0.003	47.140	0.038	0.038	0.000	0.000	0.000	0.000
268	A	291	VAL	0	-0.014	0.003	41.704	-0.054	-0.054	0.000	0.000	0.000	0.000
269	A	292	SER	0	-0.038	-0.028	40.186	0.142	0.142	0.000	0.000	0.000	0.000
270	A	293	ILE	0	-0.013	-0.013	36.589	-0.155	-0.155	0.000	0.000	0.000	0.000
271	A	294	ASP	-1	-0.713	-0.857	33.923	-9.415	-9.415	0.000	0.000	0.000	0.000
272	A	295	ALA	0	0.007	0.002	35.230	-0.292	-0.292	0.000	0.000	0.000	0.000
273	A	296	ARG	1	0.754	0.869	32.194	9.017	9.017	0.000	0.000	0.000	0.000
274	A	297	LYS	1	0.766	0.889	29.523	9.931	9.931	0.000	0.000	0.000	0.000
275	A	298	PHE	0	0.019	-0.009	30.846	-0.307	-0.307	0.000	0.000	0.000	0.000
276	A	299	GLY	0	0.032	0.021	34.044	0.206	0.206	0.000	0.000	0.000	0.000
277	A	300	ARG	1	0.959	0.974	29.881	10.412	10.412	0.000	0.000	0.000	0.000
278	A	301	HIS	0	0.004	0.011	35.419	-0.045	-0.045	0.000	0.000	0.000	0.000
279	A	302	ALA	0	0.017	0.009	37.284	0.195	0.195	0.000	0.000	0.000	0.000
280	A	303	GLY	0	0.053	0.032	39.088	0.191	0.191	0.000	0.000	0.000	0.000
281	A	304	ASN	0	-0.071	-0.049	35.519	0.131	0.131	0.000	0.000	0.000	0.000
282	A	305	LEU	0	-0.052	-0.028	39.886	0.174	0.174	0.000	0.000	0.000	0.000
283	A	306	ASN	0	-0.078	-0.053	42.828	0.208	0.208	0.000	0.000	0.000	0.000
284	A	307	MET	0	-0.017	0.020	43.738	0.220	0.220	0.000	0.000	0.000	0.000
285	A	308	LYS	1	0.898	0.930	42.843	6.589	6.589	0.000	0.000	0.000	0.000
286	A	309	GLU	-1	-0.906	-0.963	36.712	-8.867	-8.867	0.000	0.000	0.000	0.000
287	A	310	GLN	0	-0.061	-0.017	40.939	0.060	0.060	0.000	0.000	0.000	0.000
288	A	311	PHE	0	-0.023	-0.003	38.478	0.036	0.036	0.000	0.000	0.000	0.000
289	A	312	PRO	0	0.047	0.026	43.290	0.006	0.006	0.000	0.000	0.000	0.000
290	A	313	LEU	0	-0.052	-0.027	42.904	0.141	0.141	0.000	0.000	0.000	0.000
291	A	314	PHE	0	0.010	-0.004	45.478	-0.073	-0.073	0.000	0.000	0.000	0.000
292	A	315	ALA	0	0.030	0.001	45.460	0.102	0.102	0.000	0.000	0.000	0.000
293	A	316	ILE	0	-0.042	-0.010	47.003	-0.082	-0.082	0.000	0.000	0.000	0.000
294	A	317	HIS	0	-0.044	-0.042	42.722	-0.064	-0.064	0.000	0.000	0.000	0.000
295	A	318	ASP	-1	-0.829	-0.922	47.105	-6.332	-6.332	0.000	0.000	0.000	0.000
296	A	319	MET	0	-0.034	-0.026	41.977	-0.065	-0.065	0.000	0.000	0.000	0.000
297	A	320	THR	0	-0.035	-0.006	46.359	-0.104	-0.104	0.000	0.000	0.000	0.000
298	A	321	GLU	-1	-0.969	-0.998	49.063	-5.954	-5.954	0.000	0.000	0.000	0.000
299	A	322	ASP	-1	-0.885	-0.925	45.048	-7.187	-7.187	0.000	0.000	0.000	0.000
300	A	323	LEU	0	-0.048	-0.009	47.719	0.037	0.037	0.000	0.000	0.000	0.000
301	A	324	LYS	1	0.906	0.972	43.327	7.234	7.234	0.000	0.000	0.000	0.000
302	A	325	TYR	0	0.020	0.007	48.592	0.183	0.183	0.000	0.000	0.000	0.000
303	A	326	GLY	0	0.060	0.016	49.256	-0.147	-0.147	0.000	0.000	0.000	0.000
304	A	327	LEU	0	-0.062	-0.019	50.336	0.163	0.163	0.000	0.000	0.000	0.000
305	A	328	PRO	0	-0.020	-0.023	50.768	-0.100	-0.100	0.000	0.000	0.000	0.000
306	A	329	GLN	0	0.023	0.023	44.912	-0.013	-0.013	0.000	0.000	0.000	0.000
307	A	330	LEU	0	0.007	0.024	48.882	0.147	0.147	0.000	0.000	0.000	0.000
308	A	331	SER	0	-0.011	-0.014	49.382	-0.114	-0.114	0.000	0.000	0.000	0.000
309	A	332	GLU	-1	-0.922	-0.969	43.366	-7.506	-7.506	0.000	0.000	0.000	0.000
310	A	333	GLU	-1	-0.905	-0.957	46.993	-6.203	-6.203	0.000	0.000	0.000	0.000
311	A	334	ALA	0	-0.028	-0.022	49.058	0.001	0.001	0.000	0.000	0.000	0.000
312	A	335	PHE	0	-0.036	-0.018	41.912	0.028	0.028	0.000	0.000	0.000	0.000
313	A	336	ASP	-1	-0.884	-0.948	43.697	-7.510	-7.510	0.000	0.000	0.000	0.000
314	A	337	GLU	-1	-1.026	-1.006	45.699	-6.581	-6.581	0.000	0.000	0.000	0.000
315	A	338	LEU	0	-0.053	-0.011	46.825	0.179	0.179	0.000	0.000	0.000	0.000
316	A	339	SER	0	-0.078	-0.062	46.724	-0.126	-0.126	0.000	0.000	0.000	0.000
317	A	340	ASP	-1	-0.960	-0.960	47.930	-6.382	-6.382	0.000	0.000	0.000	0.000
318	A	341	LYS	1	0.949	0.967	43.900	7.128	7.128	0.000	0.000	0.000	0.000
319	A	342	ILE	0	0.019	0.019	45.663	0.181	0.181	0.000	0.000	0.000	0.000
320	A	343	VAL	0	0.000	-0.001	48.022	-0.067	-0.067	0.000	0.000	0.000	0.000
321	A	344	LEU	0	-0.027	-0.005	48.270	0.082	0.082	0.000	0.000	0.000	0.000
322	A	345	GLU	-1	-0.891	-0.946	51.824	-5.660	-5.660	0.000	0.000	0.000	0.000
323	A	346	SER	0	0.045	0.009	55.140	-0.038	-0.038	0.000	0.000	0.000	0.000
324	A	347	LYS	1	0.977	0.984	56.097	5.142	5.142	0.000	0.000	0.000	0.000
325	A	348	ALA	0	-0.022	0.014	55.506	0.075	0.075	0.000	0.000	0.000	0.000
326	A	349	ILE	0	0.048	0.030	51.243	0.007	0.007	0.000	0.000	0.000	0.000
327	A	350	GLU	-1	-0.941	-0.984	54.609	-5.526	-5.526	0.000	0.000	0.000	0.000
328	A	351	SER	0	-0.112	-0.069	57.656	0.102	0.102	0.000	0.000	0.000	0.000
329	A	352	LEU	0	0.043	0.028	52.305	0.048	0.048	0.000	0.000	0.000	0.000
330	A	353	VAL	0	0.029	0.018	53.433	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	354	LYS	1	0.881	0.935	55.880	5.235	5.235	0.000	0.000	0.000	0.000
332	A	355	ASP	-1	-0.918	-0.960	58.931	-5.267	-5.267	0.000	0.000	0.000	0.000
333	A	356	PHE	0	0.009	-0.002	52.701	0.045	0.045	0.000	0.000	0.000	0.000
334	A	357	LEU	0	-0.004	-0.004	55.373	0.026	0.026	0.000	0.000	0.000	0.000
335	A	358	LYS	1	0.739	0.862	58.360	5.102	5.102	0.000	0.000	0.000	0.000
336	A	359	GLY	0	0.027	0.027	59.040	0.078	0.078	0.000	0.000	0.000	0.000
337	A	360	ASP	-1	-0.930	-0.936	60.102	-5.039	-5.039	0.000	0.000	0.000	0.000
338	A	361	ALA	0	0.003	-0.013	56.289	-0.021	-0.021	0.000	0.000	0.000	0.000
339	A	362	SER	0	-0.039	-0.025	57.015	0.036	0.036	0.000	0.000	0.000	0.000
340	A	363	PRO	0	-0.005	0.000	52.555	-0.062	-0.062	0.000	0.000	0.000	0.000
341	A	364	ILE	0	-0.037	-0.007	48.824	0.110	0.110	0.000	0.000	0.000	0.000
342	A	365	VAL	0	-0.014	0.003	49.702	-0.058	-0.058	0.000	0.000	0.000	0.000
343	A	366	LYS	1	0.831	0.923	40.875	7.732	7.732	0.000	0.000	0.000	0.000
344	A	367	SER	0	-0.015	-0.035	47.312	0.109	0.109	0.000	0.000	0.000	0.000
345	A	368	GLN	0	0.049	0.040	44.479	0.083	0.083	0.000	0.000	0.000	0.000
346	A	369	GLU	-1	-0.863	-0.934	48.090	-6.076	-6.076	0.000	0.000	0.000	0.000
347	A	370	ILE	0	-0.036	-0.018	51.033	-0.029	-0.029	0.000	0.000	0.000	0.000
348	A	371	PHE	0	-0.011	-0.010	47.448	0.019	0.019	0.000	0.000	0.000	0.000
349	A	372	GLU	-1	-0.947	-0.980	53.406	-5.718	-5.718	0.000	0.000	0.000	0.000
350	A	373	ASN	0	-0.075	-0.025	54.902	0.073	0.073	0.000	0.000	0.000	0.000
351	A	374	GLN	0	-0.010	-0.014	53.460	0.050	0.050	0.000	0.000	0.000	0.000
352	A	375	ASP	-1	-0.918	-0.944	56.113	-5.660	-5.660	0.000	0.000	0.000	0.000
353	A	376	SER	0	-0.069	-0.051	53.764	-0.053	-0.053	0.000	0.000	0.000	0.000
354	A	377	SER	0	-0.007	-0.033	55.860	0.065	0.065	0.000	0.000	0.000	0.000
355	A	378	VAL	0	-0.066	-0.022	51.709	0.014	0.014	0.000	0.000	0.000	0.000
356	A	379	PHE	0	0.019	0.010	53.974	-0.066	-0.066	0.000	0.000	0.000	0.000
357	A	380	GLN	0	0.019	0.013	47.721	-0.142	-0.142	0.000	0.000	0.000	0.000
358	A	381	LEU	0	-0.022	-0.008	51.975	0.081	0.081	0.000	0.000	0.000	0.000
359	A	382	VAL	0	-0.031	-0.020	49.611	-0.148	-0.148	0.000	0.000	0.000	0.000
360	A	383	GLY	0	0.071	0.016	50.000	0.107	0.107	0.000	0.000	0.000	0.000
361	A	384	LYS	1	0.803	0.902	51.291	6.333	6.333	0.000	0.000	0.000	0.000
362	A	385	ASN	0	0.033	0.020	54.291	0.018	0.018	0.000	0.000	0.000	0.000
363	A	386	HIS	0	0.058	0.050	52.793	0.008	0.008	0.000	0.000	0.000	0.000
364	A	387	ASP	-1	-0.739	-0.846	55.304	-5.663	-5.663	0.000	0.000	0.000	0.000
365	A	388	GLU	-1	-0.920	-0.972	58.104	-5.384	-5.384	0.000	0.000	0.000	0.000
366	A	389	ILE	0	-0.022	-0.012	57.677	0.104	0.104	0.000	0.000	0.000	0.000
367	A	390	VAL	0	0.030	0.032	55.767	0.061	0.061	0.000	0.000	0.000	0.000
368	A	391	ASN	0	-0.014	-0.020	59.164	0.078	0.078	0.000	0.000	0.000	0.000
369	A	392	ASP	-1	-0.843	-0.916	62.394	-4.817	-4.817	0.000	0.000	0.000	0.000
370	A	393	PRO	0	-0.115	-0.074	64.977	0.011	0.011	0.000	0.000	0.000	0.000
371	A	394	LYS	1	0.888	0.935	67.541	4.556	4.556	0.000	0.000	0.000	0.000
372	A	395	LYS	1	0.818	0.949	61.865	5.171	5.171	0.000	0.000	0.000	0.000
373	A	396	ASP	-1	-0.706	-0.819	62.586	-4.904	-4.904	0.000	0.000	0.000	0.000
374	A	397	VAL	0	-0.014	-0.008	57.309	-0.033	-0.033	0.000	0.000	0.000	0.000
375	A	398	LEU	0	0.007	0.014	54.220	-0.045	-0.045	0.000	0.000	0.000	0.000
376	A	399	VAL	0	0.001	0.000	51.364	-0.023	-0.023	0.000	0.000	0.000	0.000
377	A	400	LEU	0	-0.065	-0.021	46.510	-0.081	-0.081	0.000	0.000	0.000	0.000
378	A	401	TYR	0	0.068	0.014	46.687	-0.022	-0.022	0.000	0.000	0.000	0.000
379	A	402	TYR	0	-0.072	-0.082	42.922	-0.173	-0.173	0.000	0.000	0.000	0.000
380	A	403	ALA	0	0.133	0.073	39.018	-0.018	-0.018	0.000	0.000	0.000	0.000
381	A	404	PRO	0	-0.028	-0.017	38.396	-0.041	-0.041	0.000	0.000	0.000	0.000
382	A	405	TRP	0	-0.016	-0.004	30.031	-0.052	-0.052	0.000	0.000	0.000	0.000
383	A	406	CYS	0	-0.007	0.038	35.265	-0.173	-0.173	0.000	0.000	0.000	0.000
384	A	407	GLY	0	0.047	0.013	36.680	0.193	0.193	0.000	0.000	0.000	0.000
385	A	408	HIS	0	-0.004	-0.022	38.085	0.329	0.329	0.000	0.000	0.000	0.000
386	A	409	CYS	0	0.029	0.014	40.915	0.230	0.230	0.000	0.000	0.000	0.000
387	A	410	LYS	1	0.936	0.975	40.344	7.460	7.460	0.000	0.000	0.000	0.000
388	A	411	ARG	1	0.896	0.938	40.480	7.553	7.553	0.000	0.000	0.000	0.000
389	A	412	LEU	0	0.024	0.019	43.553	0.109	0.109	0.000	0.000	0.000	0.000
390	A	413	ALA	0	-0.008	0.004	45.864	0.147	0.147	0.000	0.000	0.000	0.000
391	A	414	PRO	0	-0.007	-0.006	46.540	0.111	0.111	0.000	0.000	0.000	0.000
392	A	415	THR	0	0.041	0.021	49.642	0.067	0.067	0.000	0.000	0.000	0.000
393	A	416	TYR	0	-0.014	-0.033	50.183	0.105	0.105	0.000	0.000	0.000	0.000
394	A	417	GLN	0	-0.030	-0.012	51.833	-0.017	-0.017	0.000	0.000	0.000	0.000
395	A	418	GLU	-1	-0.836	-0.898	53.616	-5.613	-5.613	0.000	0.000	0.000	0.000
396	A	419	LEU	0	-0.035	-0.007	54.639	0.116	0.116	0.000	0.000	0.000	0.000
397	A	420	ALA	0	-0.009	-0.005	56.032	0.104	0.104	0.000	0.000	0.000	0.000
398	A	421	ASP	-1	-0.805	-0.870	57.258	-5.483	-5.483	0.000	0.000	0.000	0.000
399	A	422	THR	0	-0.042	-0.030	59.520	0.112	0.112	0.000	0.000	0.000	0.000
400	A	423	TYR	0	0.023	0.002	59.388	0.117	0.117	0.000	0.000	0.000	0.000
401	A	424	ALA	0	0.022	0.011	61.458	0.092	0.092	0.000	0.000	0.000	0.000
402	A	425	ASN	0	-0.060	-0.025	63.371	0.080	0.080	0.000	0.000	0.000	0.000
403	A	426	ALA	0	-0.049	-0.030	65.508	0.083	0.083	0.000	0.000	0.000	0.000
404	A	427	THR	0	-0.048	-0.027	65.658	0.052	0.052	0.000	0.000	0.000	0.000
405	A	428	SER	0	-0.019	-0.007	66.097	-0.042	-0.042	0.000	0.000	0.000	0.000
406	A	429	ASP	-1	-0.923	-0.951	66.169	-4.666	-4.666	0.000	0.000	0.000	0.000
407	A	430	VAL	0	-0.014	-0.005	60.859	-0.036	-0.036	0.000	0.000	0.000	0.000
408	A	431	LEU	0	-0.017	0.004	58.592	-0.018	-0.018	0.000	0.000	0.000	0.000
409	A	432	ILE	0	0.007	0.007	54.615	-0.059	-0.059	0.000	0.000	0.000	0.000
410	A	433	ALA	0	0.030	0.016	54.497	-0.012	-0.012	0.000	0.000	0.000	0.000
411	A	434	LYS	1	0.864	0.944	46.666	6.596	6.596	0.000	0.000	0.000	0.000
412	A	435	LEU	0	0.012	0.026	47.321	0.063	0.063	0.000	0.000	0.000	0.000
413	A	436	ASP	-1	-0.850	-0.927	42.632	-7.651	-7.651	0.000	0.000	0.000	0.000
414	A	437	HIS	0	0.085	0.039	43.831	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	438	THR	0	-0.018	0.000	38.189	-0.100	-0.100	0.000	0.000	0.000	0.000
416	A	439	GLU	-1	-0.921	-0.974	41.047	-7.818	-7.818	0.000	0.000	0.000	0.000
417	A	440	ASN	0	-0.078	-0.045	43.284	0.219	0.219	0.000	0.000	0.000	0.000
418	A	441	ASP	-1	-0.749	-0.863	45.497	-7.056	-7.056	0.000	0.000	0.000	0.000
419	A	442	VAL	0	-0.043	-0.032	47.493	0.147	0.147	0.000	0.000	0.000	0.000
420	A	443	ARG	1	0.870	0.919	49.465	5.697	5.697	0.000	0.000	0.000	0.000
421	A	444	GLY	0	-0.002	0.005	52.257	0.067	0.067	0.000	0.000	0.000	0.000
422	A	445	VAL	0	-0.030	-0.017	51.193	-0.026	-0.026	0.000	0.000	0.000	0.000
423	A	446	VAL	0	0.018	0.001	45.349	-0.067	-0.067	0.000	0.000	0.000	0.000
424	A	447	ILE	0	-0.029	-0.008	44.767	-0.115	-0.115	0.000	0.000	0.000	0.000
425	A	448	GLU	-1	-0.880	-0.940	40.282	-7.434	-7.434	0.000	0.000	0.000	0.000
426	A	449	GLY	0	-0.049	-0.003	40.449	-0.188	-0.188	0.000	0.000	0.000	0.000
427	A	450	TYR	0	0.007	0.004	39.186	0.088	0.088	0.000	0.000	0.000	0.000
428	A	451	PRO	0	-0.099	-0.080	41.019	-0.183	-0.183	0.000	0.000	0.000	0.000
429	A	452	THR	0	0.049	0.018	44.441	0.050	0.050	0.000	0.000	0.000	0.000
430	A	453	ILE	0	-0.057	-0.035	47.041	0.005	0.005	0.000	0.000	0.000	0.000
431	A	454	VAL	0	0.037	0.024	50.702	0.003	0.003	0.000	0.000	0.000	0.000
432	A	455	LEU	0	0.003	0.018	53.956	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	456	TYR	0	-0.001	-0.016	53.937	0.074	0.074	0.000	0.000	0.000	0.000
434	A	457	PRO	0	0.069	0.023	59.935	0.055	0.055	0.000	0.000	0.000	0.000
435	A	458	GLY	0	0.000	-0.028	63.628	0.093	0.093	0.000	0.000	0.000	0.000
436	A	459	GLY	0	0.033	0.013	65.173	-0.036	-0.036	0.000	0.000	0.000	0.000
437	A	460	LYS	1	0.752	0.881	66.583	4.736	4.736	0.000	0.000	0.000	0.000
438	A	461	LYS	1	0.873	0.930	65.317	4.858	4.858	0.000	0.000	0.000	0.000
439	A	462	SER	0	-0.014	-0.012	62.543	-0.028	-0.028	0.000	0.000	0.000	0.000
440	A	463	GLU	-1	-0.832	-0.920	55.971	-5.685	-5.685	0.000	0.000	0.000	0.000
441	A	464	SER	0	-0.055	-0.013	57.872	-0.072	-0.072	0.000	0.000	0.000	0.000
442	A	465	VAL	0	-0.008	-0.007	57.721	0.042	0.042	0.000	0.000	0.000	0.000
443	A	466	VAL	0	0.033	0.026	50.933	-0.039	-0.039	0.000	0.000	0.000	0.000
444	A	467	TYR	0	-0.059	-0.046	50.549	0.043	0.043	0.000	0.000	0.000	0.000
445	A	468	GLN	0	-0.026	-0.021	50.410	-0.206	-0.206	0.000	0.000	0.000	0.000
446	A	469	GLY	0	0.044	0.030	49.986	0.120	0.120	0.000	0.000	0.000	0.000
447	A	470	SER	0	-0.037	-0.003	48.897	-0.134	-0.134	0.000	0.000	0.000	0.000
448	A	471	ARG	1	0.942	0.972	43.487	7.016	7.016	0.000	0.000	0.000	0.000
449	A	472	SER	0	-0.020	-0.016	49.811	0.040	0.040	0.000	0.000	0.000	0.000
450	A	473	LEU	0	0.075	0.035	52.430	0.008	0.008	0.000	0.000	0.000	0.000
451	A	474	ASP	-1	-0.791	-0.889	55.228	-5.321	-5.321	0.000	0.000	0.000	0.000
452	A	475	SER	0	-0.045	-0.027	54.170	0.071	0.071	0.000	0.000	0.000	0.000
453	A	476	LEU	0	-0.040	-0.021	51.757	-0.013	-0.013	0.000	0.000	0.000	0.000
454	A	477	PHE	0	-0.003	-0.003	56.224	0.038	0.038	0.000	0.000	0.000	0.000
455	A	478	ASP	-1	-0.859	-0.931	59.760	-5.009	-5.009	0.000	0.000	0.000	0.000
456	A	479	PHE	0	0.015	0.009	55.971	0.032	0.032	0.000	0.000	0.000	0.000
457	A	480	ILE	0	-0.014	-0.013	58.108	0.028	0.028	0.000	0.000	0.000	0.000
458	A	481	LYS	1	0.806	0.914	61.160	4.949	4.949	0.000	0.000	0.000	0.000
459	A	482	GLU	-1	-0.972	-0.985	61.484	-5.067	-5.067	0.000	0.000	0.000	0.000
460	A	483	ASN	0	-0.109	-0.062	60.242	-0.042	-0.042	0.000	0.000	0.000	0.000
461	A	484	GLY	0	0.075	0.054	63.232	-0.008	-0.008	0.000	0.000	0.000	0.000
462	A	485	HIS	0	-0.141	-0.091	64.559	0.048	0.048	0.000	0.000	0.000	0.000
463	A	486	PHE	0	-0.056	-0.038	67.259	0.114	0.114	0.000	0.000	0.000	0.000
464	A	487	ASP	-1	-0.955	-0.954	67.730	-4.561	-4.561	0.000	0.000	0.000	0.000
465	A	488	VAL	0	0.010	-0.001	65.352	0.022	0.022	0.000	0.000	0.000	0.000
466	A	489	ASP	-1	-0.786	-0.892	65.063	-4.911	-4.911	0.000	0.000	0.000	0.000
467	A	490	GLY	0	0.037	0.003	62.734	0.030	0.030	0.000	0.000	0.000	0.000
468	A	491	LYS	1	0.778	0.911	60.696	5.144	5.144	0.000	0.000	0.000	0.000
469	A	492	ALA	0	0.003	-0.004	63.667	0.004	0.004	0.000	0.000	0.000	0.000
470	A	493	LEU	0	0.025	0.021	64.881	0.024	0.024	0.000	0.000	0.000	0.000
471	A	494	TYR	0	-0.068	-0.047	58.149	0.014	0.014	0.000	0.000	0.000	0.000
472	A	495	GLU	-1	-0.903	-0.975	63.951	-5.000	-5.000	0.000	0.000	0.000	0.000
473	A	496	GLU	-1	-0.952	-0.985	66.292	-4.497	-4.497	0.000	0.000	0.000	0.000
474	A	497	ALA	0	-0.029	-0.020	64.571	0.037	0.037	0.000	0.000	0.000	0.000
475	A	498	GLN	0	-0.050	-0.025	62.361	-0.056	-0.056	0.000	0.000	0.000	0.000
476	A	499	GLU	-1	-0.930	-0.945	65.916	-4.404	-4.404	0.000	0.000	0.000	0.000
477	A	500	LYS	1	0.886	0.930	69.657	4.459	4.459	0.000	0.000	0.000	0.000
478	A	501	ALA	0	-0.041	-0.007	65.796	0.017	0.017	0.000	0.000	0.000	0.000
479	A	502	ALA	0	-0.121	-0.061	67.850	-0.031	-0.031	0.000	0.000	0.000	0.000
480	A	503	GLU	-1	-1.024	-1.014	69.726	-4.465	-4.465	0.000	0.000	0.000	0.000
481	A	504	GLU	-2	-1.937	-1.955	72.746	-8.469	-8.469	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:22:MET)