FMO DATABASE

FMODB ID: M8L5Z

Calculation Name: 4JGW-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4JGW

Chain ID: A

ChEMBL ID:

UniProt ID: Q61193

Base Structure: X-ray

Registration Date: 2025-10-04

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	423
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6889542.256646
FMO2-HF: Nuclear repulsion	6725786.209427
FMO2-HF: Total energy	-163756.047219
FMO2-MP2: Total energy	-164238.480378

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:50:GLU)

Summations of interaction energy for fragment #1(A:50:GLU)

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.
1.848	4.507	0.044	-1.04	-1.663	-0.001

Interaction energy analysis for fragmet #1(A:50:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.105 / q_NPA : -0.064

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	52	GLU	-1	-0.913	-0.956	3.866	-10.406	-8.858	-0.009	-0.661	-0.878	0.002
25	A	74	TYR	0	-0.003	-0.011	3.306	-0.050	0.587	0.056	-0.237	-0.456	-0.002
26	A	75	ARG	1	0.935	0.957	4.421	13.674	13.818	-0.001	-0.013	-0.130	0.000
27	A	76	PRO	0	-0.029	-0.001	3.817	-7.626	-7.359	-0.001	-0.123	-0.143	-0.001
28	A	77	LEU	0	-0.026	-0.014	4.685	-2.508	-2.445	-0.001	-0.006	-0.056	0.000
4	A	53	ALA	0	-0.056	-0.031	6.446	1.896	1.896	0.000	0.000	0.000	0.000
5	A	54	SER	0	-0.012	-0.007	9.407	1.411	1.411	0.000	0.000	0.000	0.000
6	A	55	VAL	0	0.047	0.035	10.296	-0.696	-0.696	0.000	0.000	0.000	0.000
7	A	56	SER	0	-0.062	-0.025	12.722	0.457	0.457	0.000	0.000	0.000	0.000
8	A	57	VAL	0	0.007	-0.010	16.006	-0.104	-0.104	0.000	0.000	0.000	0.000
9	A	58	TRP	0	-0.081	-0.044	18.049	-0.056	-0.056	0.000	0.000	0.000	0.000
10	A	59	ASP	-1	-0.761	-0.852	21.926	-0.841	-0.841	0.000	0.000	0.000	0.000
11	A	60	GLU	-1	-0.866	-0.933	23.811	-1.259	-1.259	0.000	0.000	0.000	0.000
12	A	61	GLU	-1	-0.827	-0.896	26.672	-0.518	-0.518	0.000	0.000	0.000	0.000
13	A	62	GLU	-1	-0.910	-0.954	28.803	-0.762	-0.762	0.000	0.000	0.000	0.000
14	A	63	ASP	-1	-0.892	-0.945	31.901	-0.364	-0.364	0.000	0.000	0.000	0.000
15	A	64	GLY	0	0.058	0.048	34.285	0.025	0.025	0.000	0.000	0.000	0.000
16	A	65	ALA	0	-0.033	-0.038	29.955	0.036	0.036	0.000	0.000	0.000	0.000
17	A	66	THR	0	-0.007	0.002	27.426	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	67	PHE	0	-0.025	-0.035	23.952	0.022	0.022	0.000	0.000	0.000	0.000
19	A	68	THR	0	-0.016	-0.027	19.571	0.030	0.030	0.000	0.000	0.000	0.000
20	A	69	VAL	0	-0.038	-0.009	18.055	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	70	THR	0	-0.036	-0.028	13.384	0.092	0.092	0.000	0.000	0.000	0.000
22	A	71	SER	0	-0.016	-0.015	13.453	-0.238	-0.238	0.000	0.000	0.000	0.000
23	A	72	ARG	1	0.927	0.954	8.675	3.389	3.389	0.000	0.000	0.000	0.000
24	A	73	GLN	0	-0.043	-0.026	8.690	0.280	0.280	0.000	0.000	0.000	0.000
29	A	78	ASP	-1	-0.835	-0.915	5.699	-2.027	-2.027	0.000	0.000	0.000	0.000
30	A	79	PRO	0	-0.031	-0.038	8.437	-0.585	-0.585	0.000	0.000	0.000	0.000
31	A	80	LEU	0	-0.028	-0.011	9.610	0.366	0.366	0.000	0.000	0.000	0.000
32	A	81	ALA	0	-0.018	0.012	10.238	0.490	0.490	0.000	0.000	0.000	0.000
33	A	82	PRO	0	-0.017	-0.015	11.629	-0.326	-0.326	0.000	0.000	0.000	0.000
34	A	83	LEU	0	0.002	-0.008	9.500	-0.788	-0.788	0.000	0.000	0.000	0.000
35	A	84	PRO	0	-0.006	0.012	6.408	1.011	1.011	0.000	0.000	0.000	0.000
36	A	85	PRO	0	0.019	0.010	9.745	0.134	0.134	0.000	0.000	0.000	0.000
37	A	86	PRO	0	-0.012	0.002	10.075	-0.788	-0.788	0.000	0.000	0.000	0.000
38	A	87	ARG	0	0.066	0.036	5.946	1.534	1.534	0.000	0.000	0.000	0.000
39	A	88	SER	0	-0.036	-0.015	10.176	0.370	0.370	0.000	0.000	0.000	0.000
40	A	89	SER	0	-0.030	-0.017	13.673	0.080	0.080	0.000	0.000	0.000	0.000
41	A	90	ARG	1	0.816	0.917	15.986	0.959	0.959	0.000	0.000	0.000	0.000
42	A	91	ARG	1	0.916	0.958	14.160	1.076	1.076	0.000	0.000	0.000	0.000
43	A	92	LEU	0	-0.004	0.022	21.478	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	93	ARG	1	0.877	0.952	21.957	0.690	0.690	0.000	0.000	0.000	0.000
45	A	94	ALA	0	0.027	0.001	26.322	0.075	0.075	0.000	0.000	0.000	0.000
46	A	95	GLY	0	0.017	0.009	30.088	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	96	THR	0	0.019	0.008	32.787	0.028	0.028	0.000	0.000	0.000	0.000
48	A	97	LEU	0	0.036	0.019	34.739	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	98	GLU	-1	-0.814	-0.906	35.620	-0.224	-0.224	0.000	0.000	0.000	0.000
50	A	99	ALA	0	-0.039	-0.012	32.928	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	100	LEU	0	-0.027	-0.011	30.236	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	101	VAL	0	0.043	0.017	30.952	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	102	ARG	1	0.811	0.889	32.486	0.385	0.385	0.000	0.000	0.000	0.000
54	A	103	HIS	1	0.831	0.922	23.743	0.561	0.561	0.000	0.000	0.000	0.000
55	A	104	LEU	0	-0.013	0.003	27.651	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	105	LEU	0	-0.001	-0.004	29.054	0.009	0.009	0.000	0.000	0.000	0.000
57	A	106	ASP	-1	-0.859	-0.918	25.911	-0.797	-0.797	0.000	0.000	0.000	0.000
58	A	107	ALA	0	0.012	-0.006	26.198	0.001	0.001	0.000	0.000	0.000	0.000
59	A	108	ARG	1	0.900	0.945	22.275	1.047	1.047	0.000	0.000	0.000	0.000
60	A	109	THR	0	-0.011	-0.019	21.275	-0.139	-0.139	0.000	0.000	0.000	0.000
61	A	110	ALA	0	0.016	0.012	21.278	0.006	0.006	0.000	0.000	0.000	0.000
62	A	111	GLY	0	-0.006	0.006	17.733	0.041	0.041	0.000	0.000	0.000	0.000
63	A	112	ALA	0	-0.036	-0.019	16.659	-0.141	-0.141	0.000	0.000	0.000	0.000
64	A	113	ASP	-1	-0.772	-0.880	17.991	-0.585	-0.585	0.000	0.000	0.000	0.000
65	A	114	MET	0	0.022	0.023	14.599	0.205	0.205	0.000	0.000	0.000	0.000
66	A	115	MET	0	-0.002	0.013	18.960	0.084	0.084	0.000	0.000	0.000	0.000
67	A	116	PHE	0	0.011	-0.002	21.083	0.058	0.058	0.000	0.000	0.000	0.000
68	A	117	THR	0	0.077	0.028	24.261	0.030	0.030	0.000	0.000	0.000	0.000
69	A	118	PRO	0	0.005	0.008	23.108	0.025	0.025	0.000	0.000	0.000	0.000
70	A	119	ALA	0	0.015	0.011	24.526	0.043	0.043	0.000	0.000	0.000	0.000
71	A	120	LEU	0	0.013	0.019	26.472	0.019	0.019	0.000	0.000	0.000	0.000
72	A	121	LEU	0	-0.022	-0.008	29.225	0.020	0.020	0.000	0.000	0.000	0.000
73	A	122	ALA	0	0.014	0.016	28.741	0.017	0.017	0.000	0.000	0.000	0.000
74	A	123	THR	0	-0.019	-0.044	29.297	0.013	0.013	0.000	0.000	0.000	0.000
75	A	124	HIS	0	-0.014	-0.001	32.007	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	125	ARG	1	0.877	0.932	34.646	-0.117	-0.117	0.000	0.000	0.000	0.000
77	A	126	ALA	0	-0.016	0.002	34.781	0.005	0.005	0.000	0.000	0.000	0.000
78	A	127	PHE	0	-0.034	-0.024	32.563	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	128	THR	0	-0.004	0.005	36.814	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	129	SER	0	0.041	0.017	39.535	0.019	0.019	0.000	0.000	0.000	0.000
81	A	130	THR	0	0.065	0.029	38.694	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	131	PRO	0	0.010	0.001	40.103	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	132	ALA	0	-0.013	0.012	41.535	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	133	LEU	0	0.009	0.006	34.145	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	134	PHE	0	0.029	-0.002	38.325	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	135	GLY	0	0.005	0.001	39.834	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	136	LEU	0	0.045	0.022	38.577	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	137	VAL	0	-0.045	-0.026	35.309	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	138	ALA	0	-0.005	-0.001	37.973	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	139	ASP	-1	-0.790	-0.884	41.296	-0.176	-0.176	0.000	0.000	0.000	0.000
91	A	140	ARG	1	0.877	0.942	33.912	0.375	0.375	0.000	0.000	0.000	0.000
92	A	141	LEU	0	-0.006	-0.003	36.709	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	142	GLU	-1	-0.790	-0.879	39.834	-0.169	-0.169	0.000	0.000	0.000	0.000
94	A	143	ALA	0	-0.068	-0.030	40.858	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	144	LEU	0	-0.030	-0.037	35.835	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	145	GLU	-1	-0.794	-0.861	40.494	-0.215	-0.215	0.000	0.000	0.000	0.000
97	A	146	SER	0	-0.049	-0.021	43.450	0.005	0.005	0.000	0.000	0.000	0.000
98	A	147	TYR	0	-0.032	0.004	36.686	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	148	PRO	0	0.028	0.018	37.790	0.019	0.019	0.000	0.000	0.000	0.000
100	A	149	PRO	0	0.059	0.015	38.543	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	150	GLY	0	0.035	0.016	35.705	0.007	0.007	0.000	0.000	0.000	0.000
102	A	151	GLU	-1	-1.005	-1.011	33.908	-0.587	-0.587	0.000	0.000	0.000	0.000
103	A	152	LEU	0	0.023	0.029	34.888	0.003	0.003	0.000	0.000	0.000	0.000
104	A	153	GLU	-1	-0.903	-0.939	35.127	-0.339	-0.339	0.000	0.000	0.000	0.000
105	A	154	ARG	1	0.904	0.966	29.180	0.628	0.628	0.000	0.000	0.000	0.000
106	A	155	THR	0	-0.023	-0.025	31.797	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	156	THR	0	0.009	-0.004	33.250	0.035	0.035	0.000	0.000	0.000	0.000
108	A	157	GLY	0	0.023	0.016	32.384	0.035	0.035	0.000	0.000	0.000	0.000
109	A	158	VAL	0	-0.040	-0.015	28.332	0.030	0.030	0.000	0.000	0.000	0.000
110	A	159	ALA	0	0.049	0.022	30.655	0.040	0.040	0.000	0.000	0.000	0.000
111	A	160	ILE	0	-0.013	-0.002	33.814	0.040	0.040	0.000	0.000	0.000	0.000
112	A	161	SER	0	-0.006	0.018	27.865	0.062	0.062	0.000	0.000	0.000	0.000
113	A	162	VAL	0	-0.004	0.010	29.394	0.050	0.050	0.000	0.000	0.000	0.000
114	A	163	LEU	0	0.013	0.001	31.208	0.044	0.044	0.000	0.000	0.000	0.000
115	A	164	SER	0	-0.030	-0.028	32.731	0.037	0.037	0.000	0.000	0.000	0.000
116	A	165	THR	0	-0.023	-0.026	27.596	0.048	0.048	0.000	0.000	0.000	0.000
117	A	166	TRP	0	-0.077	-0.039	30.801	0.024	0.024	0.000	0.000	0.000	0.000
118	A	167	LEU	0	-0.015	-0.007	33.016	0.031	0.031	0.000	0.000	0.000	0.000
119	A	168	ALA	0	-0.018	-0.011	31.912	0.023	0.023	0.000	0.000	0.000	0.000
120	A	169	SER	0	-0.088	-0.048	29.761	0.056	0.056	0.000	0.000	0.000	0.000
121	A	170	HIS	0	-0.006	-0.009	30.161	0.008	0.008	0.000	0.000	0.000	0.000
122	A	171	PRO	0	0.033	0.029	34.882	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	172	GLU	-1	-0.937	-0.993	37.724	0.227	0.227	0.000	0.000	0.000	0.000
124	A	173	ASP	-1	-0.824	-0.905	36.279	0.114	0.114	0.000	0.000	0.000	0.000
125	A	174	PHE	0	-0.068	-0.036	36.752	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	175	GLY	0	0.067	0.026	41.982	0.018	0.018	0.000	0.000	0.000	0.000
127	A	176	SER	0	0.003	-0.011	45.799	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	177	GLU	-1	-0.950	-0.974	45.862	0.043	0.043	0.000	0.000	0.000	0.000
129	A	178	VAL	0	-0.022	-0.002	42.235	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	179	LYS	1	0.850	0.916	45.517	0.003	0.003	0.000	0.000	0.000	0.000
131	A	180	GLY	0	0.031	0.013	48.298	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	181	GLN	0	0.006	-0.009	43.380	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	182	LEU	0	0.009	0.018	44.141	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	183	ASP	-1	-0.807	-0.882	45.366	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	184	ARG	1	0.720	0.844	44.968	0.132	0.132	0.000	0.000	0.000	0.000
136	A	185	LEU	0	0.029	0.022	39.770	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	186	GLU	-1	-0.812	-0.896	43.678	-0.058	-0.058	0.000	0.000	0.000	0.000
138	A	187	SER	0	-0.053	-0.040	45.662	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	188	PHE	0	0.014	0.010	39.914	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	189	LEU	0	0.029	0.007	39.871	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	190	LEU	0	-0.046	-0.005	43.804	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	191	ARG	1	0.798	0.879	46.617	0.163	0.163	0.000	0.000	0.000	0.000
143	A	192	THR	0	-0.031	-0.019	41.237	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	193	GLY	0	0.010	0.006	43.723	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	194	TYR	0	-0.056	-0.063	39.333	0.024	0.024	0.000	0.000	0.000	0.000
146	A	195	ALA	0	0.017	0.026	39.388	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	196	ALA	0	0.026	-0.013	37.647	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	197	ARG	1	0.771	0.912	38.193	0.179	0.179	0.000	0.000	0.000	0.000
149	A	198	GLU	-1	-0.759	-0.881	34.821	-0.156	-0.156	0.000	0.000	0.000	0.000
150	A	199	GLY	0	-0.035	0.001	34.032	0.020	0.020	0.000	0.000	0.000	0.000
151	A	200	VAL	0	-0.052	-0.037	27.212	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	201	VAL	0	0.004	0.006	28.042	0.009	0.009	0.000	0.000	0.000	0.000
153	A	202	GLY	0	0.013	0.008	30.586	0.042	0.042	0.000	0.000	0.000	0.000
154	A	203	GLY	0	0.052	0.031	34.387	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	204	SER	0	-0.002	-0.040	37.357	0.028	0.028	0.000	0.000	0.000	0.000
156	A	205	ALA	0	-0.013	-0.006	39.349	0.013	0.013	0.000	0.000	0.000	0.000
157	A	206	ASP	-1	-0.810	-0.879	38.785	0.073	0.073	0.000	0.000	0.000	0.000
158	A	207	LEU	0	0.023	0.023	36.648	0.018	0.018	0.000	0.000	0.000	0.000
159	A	208	ILE	0	-0.002	-0.001	39.454	0.013	0.013	0.000	0.000	0.000	0.000
160	A	209	ARG	1	0.794	0.879	41.387	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	210	ASN	0	-0.050	-0.040	38.773	0.023	0.023	0.000	0.000	0.000	0.000
162	A	211	LEU	0	0.010	0.001	39.463	0.011	0.011	0.000	0.000	0.000	0.000
163	A	212	ARG	1	0.790	0.861	42.622	0.023	0.023	0.000	0.000	0.000	0.000
164	A	213	ALA	0	-0.063	-0.017	44.463	0.002	0.002	0.000	0.000	0.000	0.000
165	A	214	ARG	0	0.011	0.031	41.488	-0.089	-0.089	0.000	0.000	0.000	0.000
166	A	231	ASP	-1	-0.975	-1.000	63.611	0.184	0.184	0.000	0.000	0.000	0.000
167	A	232	SER	0	-0.032	-0.007	63.384	0.000	0.000	0.000	0.000	0.000	0.000
168	A	233	PRO	0	-0.010	-0.007	61.064	0.006	0.006	0.000	0.000	0.000	0.000
169	A	234	ALA	0	0.001	0.004	57.750	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	235	ASP	-1	-0.780	-0.865	59.847	0.250	0.250	0.000	0.000	0.000	0.000
171	A	236	PRO	0	0.006	0.015	56.483	0.013	0.013	0.000	0.000	0.000	0.000
172	A	237	THR	0	-0.083	-0.092	55.811	0.014	0.014	0.000	0.000	0.000	0.000
173	A	238	ASP	-1	-0.850	-0.930	57.175	0.283	0.283	0.000	0.000	0.000	0.000
174	A	239	VAL	0	-0.029	-0.004	50.968	0.011	0.011	0.000	0.000	0.000	0.000
175	A	240	LEU	0	-0.051	-0.045	52.753	0.018	0.018	0.000	0.000	0.000	0.000
176	A	241	VAL	0	-0.009	0.010	54.849	0.009	0.009	0.000	0.000	0.000	0.000
177	A	242	PHE	0	0.031	0.027	51.283	0.006	0.006	0.000	0.000	0.000	0.000
178	A	243	LEU	0	0.004	0.008	48.668	0.001	0.001	0.000	0.000	0.000	0.000
179	A	244	ALA	0	0.014	-0.005	46.609	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	245	ASP	-1	-0.816	-0.905	43.412	0.508	0.508	0.000	0.000	0.000	0.000
181	A	246	HIS	0	-0.013	-0.019	43.812	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	247	LEU	0	-0.030	-0.013	45.930	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	248	ALA	0	0.023	0.009	41.195	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	249	GLU	-1	-0.867	-0.929	41.079	0.555	0.555	0.000	0.000	0.000	0.000
185	A	250	GLN	0	-0.009	-0.007	42.096	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	251	LEU	0	0.003	0.002	43.045	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	252	THR	0	-0.011	-0.026	37.098	0.011	0.011	0.000	0.000	0.000	0.000
188	A	253	LEU	0	-0.042	-0.006	39.176	0.013	0.013	0.000	0.000	0.000	0.000
189	A	254	LEU	0	-0.006	0.010	40.982	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	255	ASP	-1	-0.786	-0.881	38.409	0.490	0.490	0.000	0.000	0.000	0.000
191	A	256	ALA	0	-0.003	-0.011	36.477	0.012	0.012	0.000	0.000	0.000	0.000
192	A	257	GLU	-1	-0.935	-0.972	37.059	0.390	0.390	0.000	0.000	0.000	0.000
193	A	258	LEU	0	-0.025	-0.007	39.360	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	259	PHE	0	-0.005	-0.013	30.201	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	260	LEU	0	-0.043	-0.040	33.011	0.013	0.013	0.000	0.000	0.000	0.000
196	A	261	ASN	0	-0.054	-0.025	35.670	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	262	LEU	0	-0.045	-0.007	33.658	-0.029	-0.029	0.000	0.000	0.000	0.000
198	A	263	ILE	0	0.060	0.026	34.968	0.020	0.020	0.000	0.000	0.000	0.000
199	A	264	PRO	0	0.012	-0.009	30.936	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	265	SER	0	0.047	0.022	33.036	0.006	0.006	0.000	0.000	0.000	0.000
201	A	266	GLN	0	0.049	0.028	34.144	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	267	CYS	0	-0.046	-0.020	33.472	0.009	0.009	0.000	0.000	0.000	0.000
203	A	268	LEU	0	-0.004	0.009	30.999	0.014	0.014	0.000	0.000	0.000	0.000
204	A	269	GLY	0	0.012	0.011	34.447	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	270	GLY	0	0.061	0.020	35.987	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	271	LEU	0	-0.072	-0.034	37.940	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	272	TRP	0	0.050	0.030	38.541	0.033	0.033	0.000	0.000	0.000	0.000
208	A	273	GLY	0	0.016	0.000	40.732	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	274	HIS	0	-0.071	-0.032	40.572	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	275	ARG	1	0.876	0.951	34.796	-0.338	-0.338	0.000	0.000	0.000	0.000
211	A	276	ASP	0	-0.059	0.000	35.997	0.001	0.001	0.000	0.000	0.000	0.000
212	A	277	ARG	1	0.854	0.917	39.005	-0.360	-0.360	0.000	0.000	0.000	0.000
213	A	278	PRO	0	0.027	0.011	42.118	0.003	0.003	0.000	0.000	0.000	0.000
214	A	279	GLY	0	0.042	0.031	43.025	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	280	HIS	0	0.031	0.002	43.872	0.004	0.004	0.000	0.000	0.000	0.000
216	A	281	SER	0	-0.015	-0.026	45.964	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	282	HIS	0	0.013	0.000	47.275	0.011	0.011	0.000	0.000	0.000	0.000
218	A	283	LEU	0	-0.007	0.001	42.763	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	284	CYS	0	-0.027	-0.003	41.618	0.005	0.005	0.000	0.000	0.000	0.000
220	A	285	PRO	0	0.030	0.013	42.769	0.023	0.023	0.000	0.000	0.000	0.000
221	A	286	SER	0	0.000	0.007	39.209	0.020	0.020	0.000	0.000	0.000	0.000
222	A	287	VAL	0	0.032	0.009	37.855	0.026	0.026	0.000	0.000	0.000	0.000
223	A	288	ARG	0	-0.001	0.018	40.192	0.008	0.008	0.000	0.000	0.000	0.000
224	A	289	ALA	0	0.018	0.036	43.140	0.005	0.005	0.000	0.000	0.000	0.000
225	A	290	THR	0	0.040	0.016	37.936	0.016	0.016	0.000	0.000	0.000	0.000
226	A	291	VAL	0	-0.045	-0.023	40.605	0.012	0.012	0.000	0.000	0.000	0.000
227	A	292	THR	0	-0.027	-0.032	42.837	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	293	GLN	0	0.019	0.023	43.310	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	294	PHE	0	0.008	0.009	40.408	0.001	0.001	0.000	0.000	0.000	0.000
230	A	295	ASN	0	-0.005	-0.027	43.502	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	296	LYS	1	0.971	0.997	46.881	-0.301	-0.301	0.000	0.000	0.000	0.000
232	A	297	VAL	0	0.007	0.013	44.025	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	298	ALA	0	0.006	0.000	45.893	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	299	GLY	0	0.031	0.002	47.537	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	300	ALA	0	0.012	0.008	49.789	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	301	VAL	0	-0.006	0.025	47.319	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	302	VAL	0	-0.010	-0.011	50.733	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	303	SER	0	-0.033	-0.029	53.085	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	304	SER	0	-0.002	-0.009	53.148	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	305	VAL	0	-0.004	-0.003	52.220	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	306	LEU	0	0.003	0.002	55.489	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	307	GLY	0	0.003	0.006	58.217	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	308	ALA	0	-0.050	-0.024	59.349	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	309	THR	0	0.048	0.037	59.254	0.010	0.010	0.000	0.000	0.000	0.000
245	A	310	SER	0	-0.013	-0.016	59.367	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	311	ILE	0	-0.046	-0.027	61.227	0.002	0.002	0.000	0.000	0.000	0.000
247	A	312	GLY	0	0.052	0.032	63.664	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	313	GLU	-1	-0.923	-0.948	61.543	0.171	0.171	0.000	0.000	0.000	0.000
249	A	314	GLY	0	-0.015	0.004	62.344	0.001	0.001	0.000	0.000	0.000	0.000
250	A	315	PRO	0	-0.001	-0.023	62.478	0.006	0.006	0.000	0.000	0.000	0.000
251	A	316	ARG	1	0.923	0.945	63.692	-0.144	-0.144	0.000	0.000	0.000	0.000
252	A	317	GLU	-1	-0.897	-0.940	65.039	0.161	0.161	0.000	0.000	0.000	0.000
253	A	318	VAL	0	0.019	0.006	62.170	0.006	0.006	0.000	0.000	0.000	0.000
254	A	319	THR	0	-0.031	-0.005	64.288	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	320	VAL	0	0.037	0.002	63.323	0.008	0.008	0.000	0.000	0.000	0.000
256	A	321	ARG	1	0.892	0.965	62.676	-0.242	-0.242	0.000	0.000	0.000	0.000
257	A	322	PRO	0	-0.031	-0.014	64.560	0.004	0.004	0.000	0.000	0.000	0.000
258	A	323	LEU	0	0.000	0.007	59.750	0.005	0.005	0.000	0.000	0.000	0.000
259	A	324	ARG	1	0.960	0.979	63.555	-0.242	-0.242	0.000	0.000	0.000	0.000
260	A	325	PRO	0	0.090	0.038	60.774	0.008	0.008	0.000	0.000	0.000	0.000
261	A	326	PRO	0	0.040	0.016	59.535	0.009	0.009	0.000	0.000	0.000	0.000
262	A	327	GLN	0	-0.038	-0.026	59.464	0.002	0.002	0.000	0.000	0.000	0.000
263	A	328	ARG	1	0.884	0.942	57.247	-0.254	-0.254	0.000	0.000	0.000	0.000
264	A	329	ALA	0	0.055	0.036	55.245	0.010	0.010	0.000	0.000	0.000	0.000
265	A	330	ARG	1	0.848	0.917	54.011	-0.331	-0.331	0.000	0.000	0.000	0.000
266	A	331	LEU	0	0.008	0.012	53.672	0.012	0.012	0.000	0.000	0.000	0.000
267	A	332	LEU	0	0.023	0.019	51.283	0.013	0.013	0.000	0.000	0.000	0.000
268	A	333	GLU	-1	-0.782	-0.879	49.619	0.397	0.397	0.000	0.000	0.000	0.000
269	A	334	LYS	1	0.765	0.891	48.741	-0.366	-0.366	0.000	0.000	0.000	0.000
270	A	335	TRP	0	0.061	0.012	46.969	0.026	0.026	0.000	0.000	0.000	0.000
271	A	336	ILE	0	-0.038	-0.013	44.732	0.023	0.023	0.000	0.000	0.000	0.000
272	A	337	ARG	1	0.904	0.962	43.866	-0.494	-0.494	0.000	0.000	0.000	0.000
273	A	338	VAL	0	0.034	0.016	43.514	0.025	0.025	0.000	0.000	0.000	0.000
274	A	339	ALA	0	0.024	0.013	41.474	0.021	0.021	0.000	0.000	0.000	0.000
275	A	340	GLU	-1	-0.828	-0.913	38.819	0.741	0.741	0.000	0.000	0.000	0.000
276	A	341	GLU	-1	-0.894	-0.961	38.722	0.648	0.648	0.000	0.000	0.000	0.000
277	A	342	CYS	0	-0.062	-0.022	38.702	0.018	0.018	0.000	0.000	0.000	0.000
278	A	343	ARG	1	0.839	0.914	33.607	-0.784	-0.784	0.000	0.000	0.000	0.000
279	A	344	LEU	0	-0.072	-0.029	34.168	0.068	0.068	0.000	0.000	0.000	0.000
280	A	345	LEU	0	-0.003	0.010	34.317	0.048	0.048	0.000	0.000	0.000	0.000
281	A	346	ARG	1	0.791	0.887	25.393	-1.236	-1.236	0.000	0.000	0.000	0.000
282	A	347	ASN	0	0.018	0.001	32.815	0.013	0.013	0.000	0.000	0.000	0.000
283	A	348	PHE	0	0.049	-0.017	30.308	-0.031	-0.031	0.000	0.000	0.000	0.000
284	A	349	SER	0	-0.043	0.003	35.144	-0.033	-0.033	0.000	0.000	0.000	0.000
285	A	350	SER	0	0.064	-0.013	37.735	-0.033	-0.033	0.000	0.000	0.000	0.000
286	A	351	VAL	0	-0.045	-0.005	36.439	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	352	TYR	0	-0.001	0.001	37.638	-0.019	-0.019	0.000	0.000	0.000	0.000
288	A	353	ALA	0	0.019	0.031	39.612	-0.027	-0.027	0.000	0.000	0.000	0.000
289	A	354	VAL	0	0.010	-0.002	42.722	-0.025	-0.025	0.000	0.000	0.000	0.000
290	A	355	VAL	0	0.007	0.000	39.816	-0.022	-0.022	0.000	0.000	0.000	0.000
291	A	356	SER	0	-0.059	-0.033	42.520	-0.023	-0.023	0.000	0.000	0.000	0.000
292	A	357	ALA	0	0.004	0.003	44.199	-0.022	-0.022	0.000	0.000	0.000	0.000
293	A	358	LEU	0	-0.060	-0.034	45.786	-0.018	-0.018	0.000	0.000	0.000	0.000
294	A	359	GLN	0	-0.017	-0.029	41.971	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	360	SER	0	0.021	0.034	47.387	-0.018	-0.018	0.000	0.000	0.000	0.000
296	A	361	SER	0	0.018	0.005	49.612	0.001	0.001	0.000	0.000	0.000	0.000
297	A	362	PRO	0	-0.005	-0.003	52.853	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	363	ILE	0	0.039	0.015	51.405	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	364	HIS	0	0.013	0.019	50.313	0.008	0.008	0.000	0.000	0.000	0.000
300	A	365	ARG	1	0.848	0.893	52.562	-0.236	-0.236	0.000	0.000	0.000	0.000
301	A	366	LEU	0	-0.033	0.028	55.352	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	367	ARG	1	0.883	0.926	51.626	-0.315	-0.315	0.000	0.000	0.000	0.000
303	A	368	ALA	0	-0.009	0.004	57.439	0.006	0.006	0.000	0.000	0.000	0.000
304	A	369	ALA	0	-0.014	-0.009	56.738	0.006	0.006	0.000	0.000	0.000	0.000
305	A	370	TRP	0	-0.044	-0.037	48.556	0.020	0.020	0.000	0.000	0.000	0.000
306	A	371	GLY	0	-0.043	-0.015	54.150	0.013	0.013	0.000	0.000	0.000	0.000
307	A	372	GLU	-1	-0.943	-0.980	56.791	0.291	0.291	0.000	0.000	0.000	0.000
308	A	373	THR	0	-0.084	-0.034	50.974	0.009	0.009	0.000	0.000	0.000	0.000
309	A	374	THR	0	-0.039	-0.041	51.705	0.013	0.013	0.000	0.000	0.000	0.000
310	A	375	ARG	1	0.962	0.967	47.561	-0.423	-0.423	0.000	0.000	0.000	0.000
311	A	376	ASP	-1	-0.858	-0.905	46.187	0.543	0.543	0.000	0.000	0.000	0.000
312	A	377	SER	0	0.090	0.036	46.039	0.026	0.026	0.000	0.000	0.000	0.000
313	A	378	LEU	0	0.011	0.006	46.374	0.014	0.014	0.000	0.000	0.000	0.000
314	A	379	ARG	1	0.803	0.900	43.373	-0.523	-0.523	0.000	0.000	0.000	0.000
315	A	380	VAL	0	0.010	0.014	41.542	0.022	0.022	0.000	0.000	0.000	0.000
316	A	381	PHE	0	0.047	0.012	41.599	0.022	0.022	0.000	0.000	0.000	0.000
317	A	382	SER	0	-0.002	-0.020	42.390	0.000	0.000	0.000	0.000	0.000	0.000
318	A	383	SER	0	-0.066	-0.029	37.823	0.026	0.026	0.000	0.000	0.000	0.000
319	A	384	LEU	0	0.029	-0.012	37.652	0.027	0.027	0.000	0.000	0.000	0.000
320	A	385	CYS	0	-0.036	-0.007	38.450	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	386	GLN	0	-0.049	-0.016	35.173	0.012	0.012	0.000	0.000	0.000	0.000
322	A	387	ILE	0	-0.042	-0.004	33.048	0.047	0.047	0.000	0.000	0.000	0.000
323	A	388	PHE	0	0.030	0.001	32.082	0.038	0.038	0.000	0.000	0.000	0.000
324	A	389	SER	0	0.004	-0.021	35.492	-0.043	-0.043	0.000	0.000	0.000	0.000
325	A	390	GLU	-1	-0.893	-0.926	36.257	0.383	0.383	0.000	0.000	0.000	0.000
326	A	391	GLU	-1	-0.881	-0.947	35.672	0.412	0.412	0.000	0.000	0.000	0.000
327	A	392	ASP	-1	-0.846	-0.894	33.835	0.564	0.564	0.000	0.000	0.000	0.000
328	A	393	ASN	0	0.001	0.005	28.660	0.074	0.074	0.000	0.000	0.000	0.000
329	A	394	TYR	0	-0.012	-0.001	28.704	0.072	0.072	0.000	0.000	0.000	0.000
330	A	395	SER	0	-0.038	-0.013	30.355	0.030	0.030	0.000	0.000	0.000	0.000
331	A	396	GLN	0	0.009	-0.013	27.436	0.079	0.079	0.000	0.000	0.000	0.000
332	A	397	SER	0	-0.014	-0.014	28.916	0.081	0.081	0.000	0.000	0.000	0.000
333	A	398	ARG	1	0.832	0.904	24.928	-0.924	-0.924	0.000	0.000	0.000	0.000
334	A	399	GLU	-1	-0.889	-0.907	22.538	1.815	1.815	0.000	0.000	0.000	0.000
335	A	400	LEU	0	-0.020	-0.018	24.765	0.046	0.046	0.000	0.000	0.000	0.000
336	A	401	LEU	0	-0.066	-0.012	26.256	-0.025	-0.025	0.000	0.000	0.000	0.000
337	A	402	THR	-1	-0.823	-0.893	19.934	1.684	1.684	0.000	0.000	0.000	0.000
338	A	427	GLY	1	0.747	0.863	29.951	-0.946	-0.946	0.000	0.000	0.000	0.000
339	A	428	VAL	0	0.053	0.018	27.775	0.049	0.049	0.000	0.000	0.000	0.000
340	A	429	VAL	0	0.019	0.010	30.993	-0.038	-0.038	0.000	0.000	0.000	0.000
341	A	430	PRO	0	0.024	0.023	30.231	0.012	0.012	0.000	0.000	0.000	0.000
342	A	431	TYR	0	0.046	0.043	32.202	-0.070	-0.070	0.000	0.000	0.000	0.000
343	A	432	LEU	0	0.046	0.005	33.668	0.016	0.016	0.000	0.000	0.000	0.000
344	A	433	GLY	0	-0.037	-0.058	34.905	-0.026	-0.026	0.000	0.000	0.000	0.000
345	A	434	THR	0	0.045	0.014	30.854	-0.010	-0.010	0.000	0.000	0.000	0.000
346	A	435	PHE	0	0.041	0.017	26.877	-0.029	-0.029	0.000	0.000	0.000	0.000
347	A	436	LEU	0	0.004	0.007	31.775	-0.028	-0.028	0.000	0.000	0.000	0.000
348	A	437	LYS	1	0.834	0.896	33.850	-0.478	-0.478	0.000	0.000	0.000	0.000
349	A	438	ASP	-1	-0.845	-0.927	29.299	0.581	0.581	0.000	0.000	0.000	0.000
350	A	439	LEU	0	-0.009	-0.015	29.737	-0.041	-0.041	0.000	0.000	0.000	0.000
351	A	440	VAL	0	0.013	0.007	32.156	-0.044	-0.044	0.000	0.000	0.000	0.000
352	A	441	MET	0	-0.072	-0.020	32.083	-0.031	-0.031	0.000	0.000	0.000	0.000
353	A	442	LEU	0	-0.020	-0.006	27.858	-0.035	-0.035	0.000	0.000	0.000	0.000
354	A	443	ASP	-1	-0.830	-0.919	31.274	0.097	0.097	0.000	0.000	0.000	0.000
355	A	444	ALA	0	-0.005	0.004	34.311	-0.032	-0.032	0.000	0.000	0.000	0.000
356	A	445	ALA	0	-0.046	-0.015	32.016	-0.023	-0.023	0.000	0.000	0.000	0.000
357	A	446	SER	0	-0.089	-0.041	30.635	-0.040	-0.040	0.000	0.000	0.000	0.000
358	A	447	LYS	1	0.981	0.993	32.822	0.114	0.114	0.000	0.000	0.000	0.000
359	A	448	ASP	-1	-0.740	-0.850	33.629	0.024	0.024	0.000	0.000	0.000	0.000
360	A	449	GLU	-1	-0.935	-0.959	34.748	-0.133	-0.133	0.000	0.000	0.000	0.000
361	A	450	LEU	0	-0.057	-0.034	31.293	0.013	0.013	0.000	0.000	0.000	0.000
362	A	451	GLU	-1	-0.952	-0.989	35.757	-0.181	-0.181	0.000	0.000	0.000	0.000
363	A	452	ASN	0	-0.031	-0.014	34.886	0.026	0.026	0.000	0.000	0.000	0.000
364	A	453	GLY	0	0.047	0.035	38.936	-0.010	-0.010	0.000	0.000	0.000	0.000
365	A	454	TYR	0	-0.069	-0.022	32.531	0.011	0.011	0.000	0.000	0.000	0.000
366	A	455	ILE	0	0.051	0.022	32.668	0.018	0.018	0.000	0.000	0.000	0.000
367	A	456	ASN	0	-0.028	-0.037	29.645	-0.068	-0.068	0.000	0.000	0.000	0.000
368	A	457	PHE	0	0.018	-0.005	25.132	0.042	0.042	0.000	0.000	0.000	0.000
369	A	458	ASP	-1	-0.852	-0.943	24.633	-0.252	-0.252	0.000	0.000	0.000	0.000
370	A	459	LYS	1	0.714	0.857	26.153	-0.012	-0.012	0.000	0.000	0.000	0.000
371	A	460	ARG	1	0.852	0.908	28.202	0.023	0.023	0.000	0.000	0.000	0.000
372	A	461	ARG	1	0.761	0.846	21.436	0.395	0.395	0.000	0.000	0.000	0.000
373	A	462	LYS	1	0.940	0.973	23.808	0.011	0.011	0.000	0.000	0.000	0.000
374	A	463	GLU	-1	-0.798	-0.895	25.051	0.228	0.228	0.000	0.000	0.000	0.000
375	A	464	PHE	0	0.031	0.009	21.758	0.061	0.061	0.000	0.000	0.000	0.000
376	A	465	ALA	0	-0.001	0.007	21.760	0.072	0.072	0.000	0.000	0.000	0.000
377	A	466	ILE	0	0.061	0.049	23.181	0.105	0.105	0.000	0.000	0.000	0.000
378	A	467	LEU	0	-0.016	-0.013	26.018	0.047	0.047	0.000	0.000	0.000	0.000
379	A	468	SER	0	-0.084	-0.048	22.092	0.069	0.069	0.000	0.000	0.000	0.000
380	A	469	GLU	-1	-0.841	-0.923	22.635	1.045	1.045	0.000	0.000	0.000	0.000
381	A	470	LEU	0	-0.009	0.003	24.306	0.046	0.046	0.000	0.000	0.000	0.000
382	A	471	LEU	0	0.041	0.015	25.911	0.012	0.012	0.000	0.000	0.000	0.000
383	A	472	ARG	1	0.784	0.875	20.607	-1.448	-1.448	0.000	0.000	0.000	0.000
384	A	473	LEU	0	0.028	0.014	24.484	0.068	0.068	0.000	0.000	0.000	0.000
385	A	474	GLN	0	-0.020	-0.017	27.267	0.002	0.002	0.000	0.000	0.000	0.000
386	A	475	LYS	1	0.789	0.884	22.815	-1.349	-1.349	0.000	0.000	0.000	0.000
387	A	476	GLU	-1	-0.859	-0.915	24.947	1.323	1.323	0.000	0.000	0.000	0.000
388	A	477	CYS	0	-0.032	0.017	28.120	-0.018	-0.018	0.000	0.000	0.000	0.000
389	A	478	ARG	1	0.948	0.976	29.721	-0.648	-0.648	0.000	0.000	0.000	0.000
390	A	479	GLY	0	0.000	0.021	30.586	-0.016	-0.016	0.000	0.000	0.000	0.000
391	A	480	TYR	0	-0.037	-0.036	31.572	0.049	0.049	0.000	0.000	0.000	0.000
392	A	481	ASP	-1	-0.938	-0.956	34.894	0.562	0.562	0.000	0.000	0.000	0.000
393	A	482	LEU	0	-0.017	-0.008	37.750	0.004	0.004	0.000	0.000	0.000	0.000
394	A	483	ARG	1	0.978	0.984	40.666	-0.521	-0.521	0.000	0.000	0.000	0.000
395	A	484	PRO	0	0.031	0.025	44.403	0.002	0.002	0.000	0.000	0.000	0.000
396	A	485	ASN	0	-0.015	-0.010	47.181	-0.021	-0.021	0.000	0.000	0.000	0.000
397	A	486	SER	0	0.023	-0.022	49.810	0.001	0.001	0.000	0.000	0.000	0.000
398	A	487	ASP	-1	-0.854	-0.901	53.073	0.289	0.289	0.000	0.000	0.000	0.000
399	A	488	ILE	0	-0.007	-0.003	48.801	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	489	GLN	0	0.003	-0.010	46.586	-0.014	-0.014	0.000	0.000	0.000	0.000
401	A	490	GLN	0	-0.011	-0.002	51.398	-0.008	-0.008	0.000	0.000	0.000	0.000
402	A	491	TRP	0	-0.048	-0.036	50.503	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	492	LEU	0	-0.020	-0.024	48.145	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	493	GLN	0	-0.063	-0.030	51.430	-0.014	-0.014	0.000	0.000	0.000	0.000
405	A	494	GLY	0	0.028	0.030	54.330	-0.011	-0.011	0.000	0.000	0.000	0.000
406	A	495	LEU	0	-0.012	0.003	52.377	-0.008	-0.008	0.000	0.000	0.000	0.000
407	A	496	GLN	0	-0.023	-0.019	55.585	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	497	PRO	0	-0.005	-0.004	53.103	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	498	LEU	0	-0.030	-0.016	55.551	-0.011	-0.011	0.000	0.000	0.000	0.000
410	A	499	THR	0	0.057	0.029	55.001	0.008	0.008	0.000	0.000	0.000	0.000
411	A	500	GLU	-1	-0.860	-0.924	52.133	0.247	0.247	0.000	0.000	0.000	0.000
412	A	501	ALA	0	-0.020	-0.012	55.408	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	502	GLN	0	0.014	0.017	59.123	0.007	0.007	0.000	0.000	0.000	0.000
414	A	503	SER	0	-0.007	-0.020	55.809	0.002	0.002	0.000	0.000	0.000	0.000
415	A	504	HIS	0	0.009	0.007	57.537	0.009	0.009	0.000	0.000	0.000	0.000
416	A	505	ARG	1	0.843	0.924	58.722	-0.186	-0.186	0.000	0.000	0.000	0.000
417	A	506	VAL	0	0.038	0.009	60.732	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	507	SER	0	-0.035	-0.028	58.231	0.002	0.002	0.000	0.000	0.000	0.000
419	A	508	CYS	0	-0.068	-0.039	60.260	0.001	0.001	0.000	0.000	0.000	0.000
420	A	509	GLU	-1	-0.869	-0.907	63.214	0.179	0.179	0.000	0.000	0.000	0.000
421	A	510	VAL	0	-0.070	-0.037	61.138	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	511	GLU	-1	-0.831	-0.922	59.837	0.275	0.275	0.000	0.000	0.000	0.000
423	A	512	PRO	-1	-0.902	-0.919	62.576	0.219	0.219	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:GLU)