FMO DATABASE

FMODB ID: 3Z9LL

Calculation Name: 3ERR-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3ERR

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JHU4

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	527
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9455036.841264
FMO2-HF: Nuclear repulsion	9246312.032964
FMO2-HF: Total energy	-208724.8083
FMO2-MP2: Total energy	-209336.633336

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:3:ASP)

Summations of interaction energy for fragment #1(A:3:ASP)

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.
-106.008	-98.982	18.234	-10.349	-14.911	0.101

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.012

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	5	LYS	1	0.957	0.993	2.100	-24.304	-21.708	4.429	-3.060	-3.965	0.031
4	A	6	ARG	1	0.904	0.941	1.877	-54.014	-52.653	13.191	-5.953	-8.599	0.080
5	A	7	LEU	0	0.020	0.008	2.340	-5.823	-4.409	0.526	-0.768	-1.171	-0.007
6	A	8	ARG	1	0.828	0.907	5.399	-0.840	-0.695	-0.001	-0.008	-0.136	0.000
12	A	14	PHE	0	0.022	0.012	4.684	-2.405	-2.313	-0.001	-0.017	-0.074	0.000
205	A	98	LEU	0	-0.007	-0.013	3.561	-3.230	-3.035	0.000	-0.067	-0.129	-0.001
208	A	101	VAL	0	-0.029	0.001	4.115	0.382	0.475	-0.001	-0.013	-0.079	0.000
465	A	358	ARG	1	0.800	0.882	3.360	-4.457	-3.327	0.091	-0.463	-0.758	-0.002
7	A	9	GLN	0	-0.052	-0.025	7.094	-0.601	-0.601	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.918	-0.954	6.405	1.512	1.512	0.000	0.000	0.000	0.000
9	A	11	PRO	0	0.039	0.028	8.749	-1.917	-1.917	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.890	-0.979	10.561	-1.328	-1.328	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.029	-0.009	8.981	-0.127	-0.127	0.000	0.000	0.000	0.000
13	A	15	HIS	1	0.826	0.913	8.904	3.316	3.316	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.894	0.968	12.383	1.719	1.719	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.094	0.047	9.974	0.118	0.118	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.033	-0.018	9.110	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.920	0.966	12.626	2.388	2.388	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.895	-0.958	14.981	-2.304	-2.304	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.799	0.910	12.229	4.586	4.586	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.011	0.020	16.086	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.044	-0.021	11.930	0.003	0.003	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.006	-0.007	15.182	0.018	0.018	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.015	-0.009	8.263	-0.228	-0.228	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.859	-0.928	12.945	-3.090	-3.090	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.010	-0.011	7.452	-0.775	-0.775	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.794	-0.909	10.524	-3.115	-3.115	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.002	-0.001	13.281	0.227	0.227	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.025	-0.011	6.009	-0.156	-0.156	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.046	-0.038	7.498	0.213	0.213	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.020	0.016	10.475	0.756	0.756	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.015	-0.007	12.201	0.415	0.415	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.814	-0.890	9.295	-0.676	-0.676	0.000	0.000	0.000	0.000
33	A	3260	GLU	-1	-0.874	-0.914	11.605	0.331	0.331	0.000	0.000	0.000	0.000
34	A	3261	GLN	0	-0.028	-0.012	14.573	0.088	0.088	0.000	0.000	0.000	0.000
35	A	3262	LEU	0	0.002	0.012	12.629	0.186	0.186	0.000	0.000	0.000	0.000
36	A	3263	HIS	0	-0.061	-0.028	13.801	0.186	0.186	0.000	0.000	0.000	0.000
37	A	3264	LYS	1	0.860	0.896	15.681	0.147	0.147	0.000	0.000	0.000	0.000
38	A	3265	GLN	0	0.022	0.021	18.736	-0.093	-0.093	0.000	0.000	0.000	0.000
39	A	3266	GLN	0	-0.003	-0.008	14.811	0.163	0.163	0.000	0.000	0.000	0.000
40	A	3267	GLU	-1	-0.866	-0.923	18.121	0.882	0.882	0.000	0.000	0.000	0.000
41	A	3268	VAL	0	0.005	0.005	21.309	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	3269	ILE	0	-0.025	-0.009	21.222	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	3270	ALA	0	0.022	0.017	22.564	0.010	0.010	0.000	0.000	0.000	0.000
44	A	3271	ASP	-1	-0.904	-0.950	24.550	0.327	0.327	0.000	0.000	0.000	0.000
45	A	3272	LYS	1	0.785	0.871	27.325	0.112	0.112	0.000	0.000	0.000	0.000
46	A	3273	GLN	0	-0.040	-0.033	24.406	0.065	0.065	0.000	0.000	0.000	0.000
47	A	3274	MET	0	-0.034	-0.005	28.604	0.028	0.028	0.000	0.000	0.000	0.000
48	A	3275	SER	0	-0.012	0.002	30.348	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	3276	VAL	0	0.015	-0.010	32.212	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	3277	LYS	1	0.842	0.905	31.286	-0.218	-0.218	0.000	0.000	0.000	0.000
51	A	3278	GLU	-1	-0.912	-0.963	34.005	0.241	0.241	0.000	0.000	0.000	0.000
52	A	3279	ASP	-1	-0.876	-0.938	36.328	0.061	0.061	0.000	0.000	0.000	0.000
53	A	3280	LEU	0	0.002	-0.013	36.213	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	3281	ASP	-1	-0.812	-0.885	35.765	0.197	0.197	0.000	0.000	0.000	0.000
55	A	3282	LYS	1	0.794	0.894	39.080	-0.112	-0.112	0.000	0.000	0.000	0.000
56	A	3283	VAL	0	-0.067	-0.028	42.219	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	3284	GLU	-1	-0.882	-0.942	39.550	0.088	0.088	0.000	0.000	0.000	0.000
58	A	3285	PRO	0	0.018	0.005	42.342	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	3286	ALA	0	-0.007	-0.001	45.146	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	3287	VAL	0	0.025	0.016	46.038	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	3288	ILE	0	0.015	0.008	42.730	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	3289	GLU	-1	-0.867	-0.926	47.366	0.112	0.112	0.000	0.000	0.000	0.000
63	A	3290	ALA	0	-0.011	-0.001	50.303	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	3291	GLN	0	0.030	0.011	46.839	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	3292	ASN	0	-0.027	-0.015	48.798	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	3293	ALA	0	0.012	0.012	52.775	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	3294	VAL	0	-0.008	-0.013	55.242	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	3295	LYS	1	0.869	0.935	49.555	-0.075	-0.075	0.000	0.000	0.000	0.000
69	A	3296	SER	0	-0.075	-0.025	56.524	0.002	0.002	0.000	0.000	0.000	0.000
70	A	3297	ILE	0	-0.043	-0.002	58.894	0.002	0.002	0.000	0.000	0.000	0.000
71	A	3298	LYS	1	0.962	0.984	61.782	-0.077	-0.077	0.000	0.000	0.000	0.000
72	A	3299	LYS	1	1.031	1.002	64.680	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	3300	GLN	0	0.025	0.000	66.644	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	3301	HIS	0	-0.001	-0.027	65.673	0.001	0.001	0.000	0.000	0.000	0.000
75	A	3302	LEU	0	0.032	0.026	62.793	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	3303	VAL	0	-0.001	0.000	66.917	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	3304	GLU	-1	-0.890	-0.928	70.383	0.034	0.034	0.000	0.000	0.000	0.000
78	A	3305	VAL	0	0.029	0.003	66.628	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	3306	ARG	1	0.935	0.963	67.861	0.008	0.008	0.000	0.000	0.000	0.000
80	A	3307	SER	0	-0.093	-0.041	70.697	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	3308	MET	0	0.020	0.043	72.147	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	3309	ALA	0	-0.008	-0.003	73.958	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	3310	ASN	0	-0.017	-0.010	76.035	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	3311	PRO	0	0.023	0.012	71.314	0.003	0.003	0.000	0.000	0.000	0.000
85	A	3312	PRO	0	0.066	0.033	71.563	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	3313	ALA	0	0.035	0.012	70.909	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	3314	ALA	0	0.032	0.014	67.355	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	3315	VAL	0	0.013	0.004	66.266	0.001	0.001	0.000	0.000	0.000	0.000
89	A	3316	LYS	1	0.840	0.906	66.557	0.022	0.022	0.000	0.000	0.000	0.000
90	A	3317	LEU	0	0.017	0.010	64.476	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	3318	ALA	0	0.011	0.014	62.185	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	3319	LEU	0	0.050	0.017	61.600	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	3320	GLU	-1	-0.819	-0.890	62.577	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	3321	SER	0	-0.044	-0.012	59.043	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	3322	ILE	0	0.041	0.017	57.858	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	3323	ALA	0	0.008	-0.007	58.109	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	3324	LEU	0	-0.030	-0.017	57.203	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	3325	LEU	0	-0.013	-0.013	52.793	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	3326	LEU	0	-0.035	-0.017	54.050	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	3327	GLY	0	0.012	0.026	55.820	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	3328	GLU	-1	-0.892	-0.949	56.897	-0.058	-0.058	0.000	0.000	0.000	0.000
102	A	3329	SER	0	-0.013	-0.008	60.547	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	3330	THR	0	-0.074	-0.046	62.529	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	3331	THR	0	0.042	0.012	64.970	0.003	0.003	0.000	0.000	0.000	0.000
105	A	3332	ASP	-1	-0.854	-0.927	67.159	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	3333	TRP	0	-0.027	-0.024	67.635	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	3334	LYS	1	0.935	0.947	70.018	0.028	0.028	0.000	0.000	0.000	0.000
108	A	3335	GLN	0	0.042	0.028	67.600	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	3336	ILE	0	0.059	0.029	64.783	0.002	0.002	0.000	0.000	0.000	0.000
110	A	3337	ARG	1	0.864	0.941	65.413	0.015	0.015	0.000	0.000	0.000	0.000
111	A	3338	SER	0	-0.063	-0.041	67.252	0.005	0.005	0.000	0.000	0.000	0.000
112	A	3339	ILE	0	-0.023	-0.006	60.883	0.002	0.002	0.000	0.000	0.000	0.000
113	A	3340	ILE	0	0.003	0.010	62.272	0.002	0.002	0.000	0.000	0.000	0.000
114	A	3341	MET	0	-0.068	-0.028	62.975	0.006	0.006	0.000	0.000	0.000	0.000
115	A	3342	ARG	1	0.871	0.954	61.075	0.041	0.041	0.000	0.000	0.000	0.000
116	A	3343	GLU	-1	-0.888	-0.949	60.512	0.003	0.003	0.000	0.000	0.000	0.000
117	A	3344	ASN	0	0.011	-0.008	56.667	0.006	0.006	0.000	0.000	0.000	0.000
118	A	3345	PHE	0	0.027	0.026	56.240	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	3346	ILE	0	0.067	0.030	55.256	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	3347	PRO	0	0.000	-0.004	52.766	0.002	0.002	0.000	0.000	0.000	0.000
121	A	3348	THR	0	-0.050	-0.034	51.638	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	3349	ILE	0	-0.029	-0.008	51.858	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	3350	VAL	0	-0.046	-0.035	48.523	0.006	0.006	0.000	0.000	0.000	0.000
124	A	3351	ASN	0	-0.057	-0.027	47.213	0.006	0.006	0.000	0.000	0.000	0.000
125	A	3352	PHE	0	-0.018	0.001	47.304	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	3353	SER	0	0.073	0.047	43.419	0.018	0.018	0.000	0.000	0.000	0.000
127	A	3354	ALA	0	-0.005	-0.019	44.672	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	3355	GLU	-1	-0.916	-0.962	39.120	-0.141	-0.141	0.000	0.000	0.000	0.000
129	A	3356	GLU	-1	-0.893	-0.947	43.844	-0.141	-0.141	0.000	0.000	0.000	0.000
130	A	3357	ILE	0	-0.109	-0.042	46.833	0.002	0.002	0.000	0.000	0.000	0.000
131	A	3358	SER	0	0.036	0.020	48.170	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	3359	ASP	-1	-0.781	-0.903	48.350	-0.123	-0.123	0.000	0.000	0.000	0.000
133	A	3360	ALA	0	0.008	0.012	50.972	0.011	0.011	0.000	0.000	0.000	0.000
134	A	3361	ILE	0	-0.037	-0.009	52.798	0.009	0.009	0.000	0.000	0.000	0.000
135	A	3362	ARG	1	0.885	0.919	48.404	0.099	0.099	0.000	0.000	0.000	0.000
136	A	3363	GLU	-1	-0.938	-0.970	52.244	-0.090	-0.090	0.000	0.000	0.000	0.000
137	A	3364	LYS	1	0.889	0.948	55.208	0.070	0.070	0.000	0.000	0.000	0.000
138	A	3365	MET	0	0.005	0.009	55.174	0.009	0.009	0.000	0.000	0.000	0.000
139	A	3366	LYS	1	0.853	0.904	50.837	0.050	0.050	0.000	0.000	0.000	0.000
140	A	3367	LYS	1	0.955	0.980	57.659	0.068	0.068	0.000	0.000	0.000	0.000
141	A	3368	ASN	0	-0.055	-0.025	60.836	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	3369	TYR	0	-0.016	-0.006	59.739	0.002	0.002	0.000	0.000	0.000	0.000
143	A	3370	MET	0	0.003	-0.001	55.182	0.005	0.005	0.000	0.000	0.000	0.000
144	A	3371	SER	0	-0.035	-0.004	59.354	0.008	0.008	0.000	0.000	0.000	0.000
145	A	3372	ASN	0	0.011	0.006	62.041	0.007	0.007	0.000	0.000	0.000	0.000
146	A	3373	PRO	0	0.041	0.009	63.891	0.004	0.004	0.000	0.000	0.000	0.000
147	A	3374	SER	0	-0.020	-0.017	65.490	0.006	0.006	0.000	0.000	0.000	0.000
148	A	3375	TYR	0	-0.054	-0.033	57.959	0.003	0.003	0.000	0.000	0.000	0.000
149	A	3376	ASN	0	0.063	0.028	61.012	0.005	0.005	0.000	0.000	0.000	0.000
150	A	3377	TYR	0	0.019	0.014	58.981	0.002	0.002	0.000	0.000	0.000	0.000
151	A	3378	GLU	-1	-0.868	-0.934	61.105	0.072	0.072	0.000	0.000	0.000	0.000
152	A	3379	ILE	0	-0.043	-0.023	63.477	0.001	0.001	0.000	0.000	0.000	0.000
153	A	3380	VAL	0	0.002	-0.007	63.556	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	3381	ASN	0	0.017	-0.004	62.958	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	3382	ARG	1	0.830	0.925	65.182	-0.056	-0.056	0.000	0.000	0.000	0.000
156	A	3383	ALA	0	-0.027	0.001	68.391	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	3384	SER	0	0.016	-0.008	67.436	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	3385	LEU	0	0.037	0.017	65.104	0.001	0.001	0.000	0.000	0.000	0.000
159	A	3386	ALA	0	0.000	0.009	63.428	0.003	0.003	0.000	0.000	0.000	0.000
160	A	3387	ALA	0	0.013	-0.009	62.369	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	3388	GLY	0	0.032	0.020	61.947	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	3389	PRO	0	-0.003	-0.017	58.233	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	3390	MET	0	0.011	0.020	57.160	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	3391	VAL	0	0.014	0.013	57.502	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	3392	LYS	1	0.833	0.917	53.645	-0.093	-0.093	0.000	0.000	0.000	0.000
166	A	3393	TRP	0	0.003	0.003	50.886	0.002	0.002	0.000	0.000	0.000	0.000
167	A	3394	ALA	0	0.025	0.011	52.676	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	3395	ILE	0	-0.010	-0.011	53.318	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	3396	ALA	0	-0.012	0.006	49.625	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	3397	GLN	0	0.047	0.017	48.114	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	3398	LEU	0	-0.020	-0.007	48.645	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	3399	ASN	0	-0.014	-0.019	48.319	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	3400	TYR	0	0.042	0.025	40.095	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	3401	ALA	0	0.042	0.026	44.225	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	3402	ASP	-1	-0.843	-0.909	45.400	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	3403	MET	0	-0.049	-0.005	41.163	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	3404	LEU	0	0.019	0.006	39.599	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	3405	LYS	1	0.927	0.969	40.826	0.119	0.119	0.000	0.000	0.000	0.000
179	A	3406	ARG	1	0.887	0.937	41.825	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	3407	VAL	0	0.026	0.019	36.545	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	3408	GLU	-1	-0.932	-0.956	36.762	-0.194	-0.194	0.000	0.000	0.000	0.000
182	A	3409	PRO	0	-0.035	-0.025	36.643	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	3410	LEU	0	0.036	0.020	31.801	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	3411	ARG	1	0.914	0.964	32.267	0.119	0.119	0.000	0.000	0.000	0.000
185	A	3412	ASN	0	-0.005	-0.006	31.984	-0.053	-0.053	0.000	0.000	0.000	0.000
186	A	3413	GLU	-1	-0.879	-0.924	29.890	-0.249	-0.249	0.000	0.000	0.000	0.000
187	A	3414	LEU	0	-0.008	-0.010	27.156	-0.050	-0.050	0.000	0.000	0.000	0.000
188	A	3415	GLN	0	-0.010	-0.001	27.079	0.010	0.010	0.000	0.000	0.000	0.000
189	A	3416	LYS	1	0.895	0.951	27.052	0.398	0.398	0.000	0.000	0.000	0.000
190	A	3417	LEU	0	0.027	0.021	24.600	-0.075	-0.075	0.000	0.000	0.000	0.000
191	A	3418	GLU	-1	-0.859	-0.937	22.823	-0.387	-0.387	0.000	0.000	0.000	0.000
192	A	3419	ASP	-1	-0.884	-0.927	22.158	-0.866	-0.866	0.000	0.000	0.000	0.000
193	A	3420	ASP	-1	-0.919	-0.962	21.942	-1.036	-1.036	0.000	0.000	0.000	0.000
194	A	3421	ALA	0	-0.029	-0.018	18.839	-0.205	-0.205	0.000	0.000	0.000	0.000
195	A	3422	LYS	1	0.897	0.951	17.589	1.086	1.086	0.000	0.000	0.000	0.000
196	A	3423	ASP	-1	-0.859	-0.926	17.625	-1.838	-1.838	0.000	0.000	0.000	0.000
197	A	3424	ASN	0	-0.064	-0.069	16.033	-0.565	-0.565	0.000	0.000	0.000	0.000
198	A	3425	GLN	0	-0.056	-0.014	11.712	-1.003	-1.003	0.000	0.000	0.000	0.000
199	A	3426	GLN	0	0.033	0.012	12.772	-0.550	-0.550	0.000	0.000	0.000	0.000
200	A	3427	LYS	1	0.913	0.972	13.796	1.980	1.980	0.000	0.000	0.000	0.000
201	A	94	LEU	0	0.005	0.002	8.119	-0.843	-0.843	0.000	0.000	0.000	0.000
202	A	95	GLU	-1	-0.917	-0.971	9.003	-5.284	-5.284	0.000	0.000	0.000	0.000
203	A	96	ALA	0	-0.010	-0.012	9.563	-1.217	-1.217	0.000	0.000	0.000	0.000
204	A	97	LEU	0	-0.017	0.003	9.713	-0.099	-0.099	0.000	0.000	0.000	0.000
206	A	99	LEU	0	-0.050	-0.020	6.219	-2.287	-2.287	0.000	0.000	0.000	0.000
207	A	100	GLN	0	-0.036	-0.019	8.742	1.311	1.311	0.000	0.000	0.000	0.000
209	A	102	PRO	0	0.000	0.016	7.102	-0.599	-0.599	0.000	0.000	0.000	0.000
210	A	103	LEU	0	-0.030	-0.017	7.412	-2.176	-2.176	0.000	0.000	0.000	0.000
211	A	104	PRO	0	-0.019	-0.029	7.826	0.872	0.872	0.000	0.000	0.000	0.000
212	A	105	PRO	0	0.023	0.027	11.063	0.120	0.120	0.000	0.000	0.000	0.000
213	A	106	TRP	0	-0.015	-0.007	14.684	0.301	0.301	0.000	0.000	0.000	0.000
214	A	107	PRO	0	-0.028	-0.024	17.184	-0.026	-0.026	0.000	0.000	0.000	0.000
215	A	108	GLY	0	0.002	0.008	19.423	0.093	0.093	0.000	0.000	0.000	0.000
216	A	109	ALA	0	-0.028	-0.010	19.614	0.051	0.051	0.000	0.000	0.000	0.000
217	A	110	PRO	0	-0.054	-0.021	21.595	0.051	0.051	0.000	0.000	0.000	0.000
218	A	111	VAL	0	0.003	0.003	20.076	-0.159	-0.159	0.000	0.000	0.000	0.000
219	A	112	GLY	0	-0.004	-0.002	21.552	0.154	0.154	0.000	0.000	0.000	0.000
220	A	113	GLY	0	0.000	-0.001	21.920	-0.205	-0.205	0.000	0.000	0.000	0.000
221	A	114	GLU	-1	-0.937	-0.969	23.855	-1.076	-1.076	0.000	0.000	0.000	0.000
222	A	115	GLU	-1	-0.854	-0.922	26.332	-1.298	-1.298	0.000	0.000	0.000	0.000
223	A	116	ALA	0	-0.046	-0.022	25.287	0.093	0.093	0.000	0.000	0.000	0.000
224	A	117	ASN	0	-0.037	-0.021	25.140	-0.029	-0.029	0.000	0.000	0.000	0.000
225	A	118	ARG	1	0.924	0.967	25.515	0.980	0.980	0.000	0.000	0.000	0.000
226	A	119	GLU	-1	-0.805	-0.862	29.335	-0.601	-0.601	0.000	0.000	0.000	0.000
227	A	120	ILE	0	-0.046	-0.024	28.079	0.030	0.030	0.000	0.000	0.000	0.000
228	A	121	LYS	1	0.847	0.897	31.919	0.479	0.479	0.000	0.000	0.000	0.000
229	A	122	ARG	1	0.857	0.900	34.574	0.461	0.461	0.000	0.000	0.000	0.000
230	A	123	VAL	0	-0.006	0.007	36.987	0.038	0.038	0.000	0.000	0.000	0.000
231	A	124	GLY	0	0.035	0.022	39.523	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	125	GLY	0	-0.035	-0.032	41.885	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	126	PRO	0	-0.019	-0.014	42.860	0.002	0.002	0.000	0.000	0.000	0.000
234	A	127	PRO	0	-0.017	0.016	45.065	0.016	0.016	0.000	0.000	0.000	0.000
235	A	128	GLU	-1	-0.952	-0.973	48.115	-0.286	-0.286	0.000	0.000	0.000	0.000
236	A	129	PHE	0	-0.011	-0.012	48.707	0.004	0.004	0.000	0.000	0.000	0.000
237	A	130	SER	0	-0.005	0.002	54.059	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	131	PHE	0	-0.051	-0.026	53.932	0.011	0.011	0.000	0.000	0.000	0.000
239	A	132	PRO	0	0.000	-0.004	55.665	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	133	PRO	0	-0.012	0.010	50.610	0.003	0.003	0.000	0.000	0.000	0.000
241	A	134	LEU	0	-0.012	-0.015	51.484	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	135	ASP	-1	-0.807	-0.903	46.475	-0.451	-0.451	0.000	0.000	0.000	0.000
243	A	136	HIS	0	-0.006	-0.035	41.998	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	137	VAL	0	-0.045	-0.008	45.381	0.001	0.001	0.000	0.000	0.000	0.000
245	A	138	ALA	0	0.044	0.022	47.732	0.016	0.016	0.000	0.000	0.000	0.000
246	A	139	LEU	0	-0.034	-0.014	48.481	0.018	0.018	0.000	0.000	0.000	0.000
247	A	140	MET	0	-0.033	0.000	44.769	0.008	0.008	0.000	0.000	0.000	0.000
248	A	141	GLU	-1	-0.913	-0.957	49.893	-0.400	-0.400	0.000	0.000	0.000	0.000
249	A	142	LYS	1	0.891	0.960	52.775	0.299	0.299	0.000	0.000	0.000	0.000
250	A	143	ASN	0	-0.065	-0.041	52.870	0.026	0.026	0.000	0.000	0.000	0.000
251	A	144	GLY	0	0.065	0.054	54.218	0.001	0.001	0.000	0.000	0.000	0.000
252	A	145	TRP	0	0.018	-0.003	49.093	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	146	TRP	0	-0.053	-0.050	43.465	-0.032	-0.032	0.000	0.000	0.000	0.000
254	A	147	GLU	-1	-0.828	-0.901	47.861	-0.358	-0.358	0.000	0.000	0.000	0.000
255	A	148	PRO	0	0.071	0.035	47.866	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	149	ARG	1	0.912	0.939	48.235	0.335	0.335	0.000	0.000	0.000	0.000
257	A	150	ILE	0	-0.009	0.008	43.717	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	151	SER	0	-0.056	-0.036	44.479	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	152	GLN	0	-0.041	-0.035	45.564	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	153	VAL	0	-0.043	-0.004	45.566	0.004	0.004	0.000	0.000	0.000	0.000
261	A	154	SER	0	-0.013	-0.013	41.112	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	155	GLY	0	0.037	0.040	40.959	-0.037	-0.037	0.000	0.000	0.000	0.000
263	A	156	SER	0	-0.013	-0.015	40.159	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	157	ARG	1	0.813	0.886	35.164	0.818	0.818	0.000	0.000	0.000	0.000
265	A	158	SER	0	0.017	0.016	37.993	-0.038	-0.038	0.000	0.000	0.000	0.000
266	A	159	TYR	0	-0.039	-0.050	37.989	0.003	0.003	0.000	0.000	0.000	0.000
267	A	160	ALA	0	0.034	0.013	42.229	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	161	LEU	0	-0.011	0.005	42.746	0.007	0.007	0.000	0.000	0.000	0.000
269	A	162	LYS	1	0.853	0.918	46.270	0.346	0.346	0.000	0.000	0.000	0.000
270	A	163	GLY	0	0.043	0.017	49.850	0.002	0.002	0.000	0.000	0.000	0.000
271	A	164	ASP	-1	-0.723	-0.856	49.690	-0.287	-0.287	0.000	0.000	0.000	0.000
272	A	165	LEU	0	0.017	0.017	45.300	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	166	ALA	0	-0.002	0.000	45.098	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	167	LEU	0	0.002	-0.005	44.817	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	168	TYR	0	0.066	0.012	44.746	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	169	GLU	-1	-0.765	-0.863	39.158	-0.560	-0.560	0.000	0.000	0.000	0.000
277	A	170	LEU	0	-0.015	-0.014	40.418	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	171	ALA	0	0.002	0.011	41.244	0.003	0.003	0.000	0.000	0.000	0.000
279	A	172	LEU	0	-0.006	-0.005	39.091	0.003	0.003	0.000	0.000	0.000	0.000
280	A	173	LEU	0	-0.009	-0.003	35.200	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	174	ARG	1	0.837	0.904	36.851	0.275	0.275	0.000	0.000	0.000	0.000
282	A	175	PHE	0	0.030	0.014	38.116	0.014	0.014	0.000	0.000	0.000	0.000
283	A	176	ALA	0	0.016	0.008	34.243	0.013	0.013	0.000	0.000	0.000	0.000
284	A	177	MET	0	-0.037	-0.011	32.587	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	178	ASP	-1	-0.788	-0.853	35.404	-0.244	-0.244	0.000	0.000	0.000	0.000
286	A	179	PHE	0	-0.060	-0.030	33.446	0.034	0.034	0.000	0.000	0.000	0.000
287	A	180	MET	0	-0.005	-0.001	29.322	0.010	0.010	0.000	0.000	0.000	0.000
288	A	181	ALA	0	0.010	0.016	32.862	0.025	0.025	0.000	0.000	0.000	0.000
289	A	182	ARG	1	0.891	0.943	34.879	0.274	0.274	0.000	0.000	0.000	0.000
290	A	183	ARG	1	0.894	0.956	32.097	0.298	0.298	0.000	0.000	0.000	0.000
291	A	184	GLY	0	0.013	0.015	31.597	0.007	0.007	0.000	0.000	0.000	0.000
292	A	185	PHE	0	-0.062	-0.040	25.349	0.006	0.006	0.000	0.000	0.000	0.000
293	A	186	LEU	0	0.018	0.006	28.565	0.008	0.008	0.000	0.000	0.000	0.000
294	A	187	PRO	0	-0.003	0.003	29.841	-0.059	-0.059	0.000	0.000	0.000	0.000
295	A	188	MET	0	-0.019	-0.011	27.211	0.015	0.015	0.000	0.000	0.000	0.000
296	A	189	THR	0	-0.009	-0.003	31.098	-0.030	-0.030	0.000	0.000	0.000	0.000
297	A	190	LEU	0	-0.033	-0.012	26.335	0.015	0.015	0.000	0.000	0.000	0.000
298	A	191	PRO	0	0.015	0.018	28.143	0.003	0.003	0.000	0.000	0.000	0.000
299	A	192	SER	0	0.003	-0.028	28.348	-0.038	-0.038	0.000	0.000	0.000	0.000
300	A	193	TYR	0	-0.002	-0.007	27.171	-0.039	-0.039	0.000	0.000	0.000	0.000
301	A	194	ALA	0	-0.008	0.010	22.662	0.040	0.040	0.000	0.000	0.000	0.000
302	A	195	ARG	1	0.981	0.997	22.630	0.840	0.840	0.000	0.000	0.000	0.000
303	A	196	GLU	-1	-0.874	-0.945	18.572	-2.272	-2.272	0.000	0.000	0.000	0.000
304	A	197	LYS	1	0.939	0.975	15.432	1.456	1.456	0.000	0.000	0.000	0.000
305	A	198	ALA	0	0.019	0.025	15.979	-0.264	-0.264	0.000	0.000	0.000	0.000
306	A	199	PHE	0	0.023	0.010	17.075	-0.159	-0.159	0.000	0.000	0.000	0.000
307	A	200	LEU	0	0.014	0.016	13.610	-0.275	-0.275	0.000	0.000	0.000	0.000
308	A	201	GLY	0	0.009	0.002	12.434	-0.734	-0.734	0.000	0.000	0.000	0.000
309	A	202	THR	0	-0.016	-0.012	12.636	-0.223	-0.223	0.000	0.000	0.000	0.000
310	A	203	GLY	0	0.008	0.006	13.016	-0.184	-0.184	0.000	0.000	0.000	0.000
311	A	204	HIS	1	0.837	0.919	13.585	2.476	2.476	0.000	0.000	0.000	0.000
312	A	205	PHE	0	-0.008	0.014	16.315	0.186	0.186	0.000	0.000	0.000	0.000
313	A	206	PRO	0	0.058	-0.008	13.122	-0.441	-0.441	0.000	0.000	0.000	0.000
314	A	207	ALA	0	0.002	-0.006	14.853	0.334	0.334	0.000	0.000	0.000	0.000
315	A	208	TYR	0	0.021	0.016	16.242	0.115	0.115	0.000	0.000	0.000	0.000
316	A	209	ARG	1	0.899	0.947	19.802	1.999	1.999	0.000	0.000	0.000	0.000
317	A	210	ASP	-1	-0.812	-0.894	21.335	-1.724	-1.724	0.000	0.000	0.000	0.000
318	A	211	GLN	0	-0.041	-0.005	22.674	0.180	0.180	0.000	0.000	0.000	0.000
319	A	212	VAL	0	-0.023	0.003	22.594	0.114	0.114	0.000	0.000	0.000	0.000
320	A	213	TRP	0	0.025	0.008	25.679	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	214	ALA	0	0.012	0.002	27.048	-0.045	-0.045	0.000	0.000	0.000	0.000
322	A	215	ILE	0	-0.015	-0.009	28.394	0.060	0.060	0.000	0.000	0.000	0.000
323	A	216	ALA	0	0.006	0.000	30.758	-0.031	-0.031	0.000	0.000	0.000	0.000
324	A	217	GLU	-1	-0.927	-0.969	33.101	-0.596	-0.596	0.000	0.000	0.000	0.000
325	A	218	THR	0	-0.043	-0.015	29.683	0.052	0.052	0.000	0.000	0.000	0.000
326	A	219	ASP	-1	-0.863	-0.933	25.626	-1.002	-1.002	0.000	0.000	0.000	0.000
327	A	220	LEU	0	-0.058	-0.031	25.181	-0.113	-0.113	0.000	0.000	0.000	0.000
328	A	221	TYR	0	0.022	-0.003	22.947	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	222	LEU	0	0.017	0.006	26.081	0.026	0.026	0.000	0.000	0.000	0.000
330	A	223	THR	0	-0.028	-0.018	23.921	-0.092	-0.092	0.000	0.000	0.000	0.000
331	A	224	GLY	0	0.046	0.037	24.879	0.089	0.089	0.000	0.000	0.000	0.000
332	A	225	THR	0	-0.014	-0.022	22.220	0.093	0.093	0.000	0.000	0.000	0.000
333	A	226	ALA	0	0.095	0.056	23.972	-0.080	-0.080	0.000	0.000	0.000	0.000
334	A	227	GLU	-1	-0.804	-0.915	17.983	-2.090	-2.090	0.000	0.000	0.000	0.000
335	A	228	VAL	0	-0.055	-0.024	19.582	-0.053	-0.053	0.000	0.000	0.000	0.000
336	A	229	VAL	0	0.018	0.011	20.268	-0.039	-0.039	0.000	0.000	0.000	0.000
337	A	230	LEU	0	0.007	0.002	21.860	0.034	0.034	0.000	0.000	0.000	0.000
338	A	231	ASN	0	0.019	0.018	14.163	0.164	0.164	0.000	0.000	0.000	0.000
339	A	232	ALA	0	-0.032	-0.022	17.015	-0.099	-0.099	0.000	0.000	0.000	0.000
340	A	233	LEU	0	-0.029	-0.007	18.943	0.098	0.098	0.000	0.000	0.000	0.000
341	A	234	HIS	0	0.050	0.036	18.273	0.031	0.031	0.000	0.000	0.000	0.000
342	A	235	SER	0	-0.073	-0.058	15.608	0.002	0.002	0.000	0.000	0.000	0.000
343	A	236	GLY	0	-0.035	-0.010	15.318	0.055	0.055	0.000	0.000	0.000	0.000
344	A	237	GLU	-1	-0.860	-0.904	16.275	0.334	0.334	0.000	0.000	0.000	0.000
345	A	238	ILE	0	-0.102	-0.062	15.254	0.216	0.216	0.000	0.000	0.000	0.000
346	A	239	LEU	0	0.035	0.019	17.529	-0.031	-0.031	0.000	0.000	0.000	0.000
347	A	240	PRO	0	0.019	0.007	19.074	0.245	0.245	0.000	0.000	0.000	0.000
348	A	241	TYR	0	-0.015	-0.032	19.124	-0.074	-0.074	0.000	0.000	0.000	0.000
349	A	242	GLU	-1	-0.893	-0.961	21.133	0.715	0.715	0.000	0.000	0.000	0.000
350	A	243	ALA	0	-0.049	-0.016	22.878	-0.092	-0.092	0.000	0.000	0.000	0.000
351	A	244	LEU	0	-0.082	-0.015	17.568	-0.114	-0.114	0.000	0.000	0.000	0.000
352	A	245	PRO	0	-0.037	-0.021	21.232	0.040	0.040	0.000	0.000	0.000	0.000
353	A	246	LEU	0	0.017	0.009	20.247	-0.022	-0.022	0.000	0.000	0.000	0.000
354	A	247	ARG	1	0.814	0.879	22.627	0.054	0.054	0.000	0.000	0.000	0.000
355	A	248	TYR	0	-0.029	-0.047	22.708	0.056	0.056	0.000	0.000	0.000	0.000
356	A	249	ALA	0	0.040	0.017	26.239	-0.070	-0.070	0.000	0.000	0.000	0.000
357	A	250	GLY	0	0.038	0.006	27.427	0.044	0.044	0.000	0.000	0.000	0.000
358	A	251	TYR	0	-0.023	-0.031	28.394	-0.053	-0.053	0.000	0.000	0.000	0.000
359	A	252	ALA	0	-0.001	-0.007	29.017	0.004	0.004	0.000	0.000	0.000	0.000
360	A	253	PRO	0	0.010	0.025	30.994	-0.019	-0.019	0.000	0.000	0.000	0.000
361	A	254	ALA	0	-0.025	0.008	28.743	-0.050	-0.050	0.000	0.000	0.000	0.000
362	A	255	PHE	0	0.022	-0.011	29.025	0.048	0.048	0.000	0.000	0.000	0.000
363	A	256	ARG	1	0.899	0.936	25.504	1.207	1.207	0.000	0.000	0.000	0.000
364	A	257	SER	0	-0.012	-0.019	28.190	0.097	0.097	0.000	0.000	0.000	0.000
365	A	258	GLU	-1	-0.835	-0.911	29.569	-1.083	-1.083	0.000	0.000	0.000	0.000
366	A	259	ALA	0	0.024	0.018	28.792	0.065	0.065	0.000	0.000	0.000	0.000
367	A	260	GLY	0	0.038	0.021	29.131	-0.063	-0.063	0.000	0.000	0.000	0.000
368	A	261	SER	0	-0.078	-0.073	30.381	-0.016	-0.016	0.000	0.000	0.000	0.000
369	A	262	PHE	0	0.037	0.016	32.553	0.065	0.065	0.000	0.000	0.000	0.000
370	A	263	GLY	0	0.011	0.013	35.533	-0.024	-0.024	0.000	0.000	0.000	0.000
371	A	264	LYS	1	0.929	0.980	30.108	1.219	1.219	0.000	0.000	0.000	0.000
372	A	265	ASP	-1	-0.746	-0.859	34.642	-0.861	-0.861	0.000	0.000	0.000	0.000
373	A	266	VAL	0	-0.058	-0.031	37.764	0.006	0.006	0.000	0.000	0.000	0.000
374	A	267	ARG	1	0.957	0.982	40.122	0.659	0.659	0.000	0.000	0.000	0.000
375	A	268	GLY	0	0.054	0.032	41.374	-0.013	-0.013	0.000	0.000	0.000	0.000
376	A	269	LEU	0	-0.008	-0.013	39.876	-0.023	-0.023	0.000	0.000	0.000	0.000
377	A	270	MET	0	0.009	0.026	36.180	-0.022	-0.022	0.000	0.000	0.000	0.000
378	A	271	ARG	1	0.755	0.851	29.897	1.001	1.001	0.000	0.000	0.000	0.000
379	A	272	VAL	0	0.026	0.027	34.824	0.011	0.011	0.000	0.000	0.000	0.000
380	A	273	HIS	1	0.845	0.923	33.306	0.831	0.831	0.000	0.000	0.000	0.000
381	A	274	GLN	0	0.007	0.014	32.849	-0.043	-0.043	0.000	0.000	0.000	0.000
382	A	275	PHE	0	-0.042	-0.022	28.626	0.013	0.013	0.000	0.000	0.000	0.000
383	A	276	HIS	0	0.047	0.043	33.525	-0.025	-0.025	0.000	0.000	0.000	0.000
384	A	277	LYS	1	0.819	0.892	25.574	1.135	1.135	0.000	0.000	0.000	0.000
385	A	278	VAL	0	0.041	0.028	30.131	0.019	0.019	0.000	0.000	0.000	0.000
386	A	279	GLU	-1	-0.812	-0.889	23.612	-1.214	-1.214	0.000	0.000	0.000	0.000
387	A	280	GLN	0	-0.016	-0.022	25.526	0.141	0.141	0.000	0.000	0.000	0.000
388	A	281	TYR	0	-0.026	-0.041	16.573	-0.030	-0.030	0.000	0.000	0.000	0.000
389	A	282	VAL	0	0.018	0.006	20.304	0.150	0.150	0.000	0.000	0.000	0.000
390	A	283	LEU	0	-0.021	0.011	16.238	-0.183	-0.183	0.000	0.000	0.000	0.000
391	A	284	THR	0	0.028	-0.007	16.765	0.208	0.208	0.000	0.000	0.000	0.000
392	A	285	GLU	-1	-0.833	-0.906	16.006	1.170	1.170	0.000	0.000	0.000	0.000
393	A	286	ALA	0	-0.004	-0.013	11.588	-0.200	-0.200	0.000	0.000	0.000	0.000
394	A	287	SER	0	0.001	-0.009	13.593	0.334	0.334	0.000	0.000	0.000	0.000
395	A	288	LEU	0	0.032	-0.004	14.815	-0.240	-0.240	0.000	0.000	0.000	0.000
396	A	289	GLU	-1	-0.839	-0.887	17.363	0.435	0.435	0.000	0.000	0.000	0.000
397	A	290	ALA	0	0.000	0.000	18.476	-0.102	-0.102	0.000	0.000	0.000	0.000
398	A	291	SER	0	-0.025	-0.010	16.387	-0.174	-0.174	0.000	0.000	0.000	0.000
399	A	292	ASP	-1	-0.879	-0.951	18.841	-0.467	-0.467	0.000	0.000	0.000	0.000
400	A	293	ARG	1	0.853	0.908	21.628	-0.363	-0.363	0.000	0.000	0.000	0.000
401	A	294	ALA	0	0.024	0.013	21.153	-0.013	-0.013	0.000	0.000	0.000	0.000
402	A	295	PHE	0	-0.001	-0.015	20.666	-0.055	-0.055	0.000	0.000	0.000	0.000
403	A	296	GLN	0	-0.021	-0.014	23.054	-0.088	-0.088	0.000	0.000	0.000	0.000
404	A	297	GLU	-1	-0.735	-0.828	26.602	-0.225	-0.225	0.000	0.000	0.000	0.000
405	A	298	LEU	0	-0.030	-0.021	22.492	-0.014	-0.014	0.000	0.000	0.000	0.000
406	A	299	LEU	0	0.012	0.025	26.492	-0.039	-0.039	0.000	0.000	0.000	0.000
407	A	300	GLU	-1	-0.893	-0.961	28.076	-0.265	-0.265	0.000	0.000	0.000	0.000
408	A	301	ASN	0	-0.036	-0.023	28.964	0.073	0.073	0.000	0.000	0.000	0.000
409	A	302	ALA	0	0.006	0.009	29.768	0.013	0.013	0.000	0.000	0.000	0.000
410	A	303	GLU	-1	-0.793	-0.850	31.694	-0.454	-0.454	0.000	0.000	0.000	0.000
411	A	304	GLU	-1	-0.821	-0.870	33.990	-0.251	-0.251	0.000	0.000	0.000	0.000
412	A	305	ILE	0	-0.043	-0.020	32.877	0.018	0.018	0.000	0.000	0.000	0.000
413	A	306	LEU	0	0.002	-0.001	34.095	0.013	0.013	0.000	0.000	0.000	0.000
414	A	307	ARG	1	0.818	0.881	37.533	0.287	0.287	0.000	0.000	0.000	0.000
415	A	308	LEU	0	-0.049	-0.030	39.083	0.023	0.023	0.000	0.000	0.000	0.000
416	A	309	LEU	0	-0.016	-0.006	38.183	0.009	0.009	0.000	0.000	0.000	0.000
417	A	310	GLU	-1	-0.845	-0.905	41.744	-0.285	-0.285	0.000	0.000	0.000	0.000
418	A	311	LEU	0	-0.005	-0.003	38.998	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	312	PRO	0	-0.016	0.016	40.318	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	313	TYR	0	-0.053	-0.073	34.526	-0.025	-0.025	0.000	0.000	0.000	0.000
421	A	314	ARG	1	0.774	0.850	33.344	0.774	0.774	0.000	0.000	0.000	0.000
422	A	315	LEU	0	-0.009	0.003	29.615	-0.028	-0.028	0.000	0.000	0.000	0.000
423	A	316	VAL	0	0.001	-0.007	27.515	0.050	0.050	0.000	0.000	0.000	0.000
424	A	317	GLU	-1	-0.819	-0.903	23.471	-1.101	-1.101	0.000	0.000	0.000	0.000
425	A	318	VAL	0	-0.004	-0.004	21.957	0.024	0.024	0.000	0.000	0.000	0.000
426	A	319	ALA	0	0.022	0.015	21.754	-0.067	-0.067	0.000	0.000	0.000	0.000
427	A	320	THR	0	-0.016	-0.050	17.339	-0.078	-0.078	0.000	0.000	0.000	0.000
428	A	321	GLY	0	-0.036	-0.016	17.585	-0.353	-0.353	0.000	0.000	0.000	0.000
429	A	322	ASP	-1	-0.907	-0.939	19.532	-1.708	-1.708	0.000	0.000	0.000	0.000
430	A	323	MET	0	-0.051	-0.009	17.124	-0.173	-0.173	0.000	0.000	0.000	0.000
431	A	324	GLY	0	0.065	0.029	16.528	-0.063	-0.063	0.000	0.000	0.000	0.000
432	A	325	PRO	0	0.023	-0.014	11.707	-0.143	-0.143	0.000	0.000	0.000	0.000
433	A	326	GLY	0	0.019	-0.019	10.385	-0.621	-0.621	0.000	0.000	0.000	0.000
434	A	327	LYS	1	0.868	0.954	11.432	2.726	2.726	0.000	0.000	0.000	0.000
435	A	328	TRP	0	-0.009	0.003	13.485	-0.255	-0.255	0.000	0.000	0.000	0.000
436	A	329	ARG	1	0.905	0.931	14.858	0.961	0.961	0.000	0.000	0.000	0.000
437	A	330	GLN	0	-0.005	-0.019	18.622	-0.316	-0.316	0.000	0.000	0.000	0.000
438	A	331	VAL	0	-0.033	-0.007	20.994	0.072	0.072	0.000	0.000	0.000	0.000
439	A	332	ASP	-1	-0.790	-0.872	24.776	-1.345	-1.345	0.000	0.000	0.000	0.000
440	A	333	ILE	0	-0.033	-0.023	27.019	0.079	0.079	0.000	0.000	0.000	0.000
441	A	334	GLU	-1	-0.798	-0.890	30.505	-0.871	-0.871	0.000	0.000	0.000	0.000
442	A	335	VAL	0	0.027	0.010	33.350	0.050	0.050	0.000	0.000	0.000	0.000
443	A	336	TYR	0	0.021	0.015	36.956	-0.032	-0.032	0.000	0.000	0.000	0.000
444	A	337	LEU	0	0.003	-0.008	39.496	0.014	0.014	0.000	0.000	0.000	0.000
445	A	338	PRO	0	-0.003	-0.013	41.489	-0.008	-0.008	0.000	0.000	0.000	0.000
446	A	339	SER	0	-0.034	-0.038	44.098	-0.005	-0.005	0.000	0.000	0.000	0.000
447	A	340	GLU	-1	-0.874	-0.936	38.818	-0.704	-0.704	0.000	0.000	0.000	0.000
448	A	341	GLY	0	-0.001	0.015	42.313	-0.013	-0.013	0.000	0.000	0.000	0.000
449	A	342	ARG	1	0.827	0.906	35.063	0.745	0.745	0.000	0.000	0.000	0.000
450	A	343	TYR	0	0.023	0.011	35.843	0.021	0.021	0.000	0.000	0.000	0.000
451	A	344	ARG	1	0.809	0.892	33.180	0.764	0.764	0.000	0.000	0.000	0.000
452	A	345	GLU	-1	-0.933	-0.955	27.941	-1.114	-1.114	0.000	0.000	0.000	0.000
453	A	346	THR	0	-0.038	-0.043	31.424	0.019	0.019	0.000	0.000	0.000	0.000
454	A	347	HIS	0	-0.025	-0.011	28.232	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	348	SER	0	0.038	0.039	23.472	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	349	CYS	0	-0.047	0.005	23.306	-0.075	-0.075	0.000	0.000	0.000	0.000
457	A	350	SER	0	0.020	0.001	17.979	-0.163	-0.163	0.000	0.000	0.000	0.000
458	A	351	ALA	0	0.036	0.016	17.024	0.117	0.117	0.000	0.000	0.000	0.000
459	A	352	LEU	0	-0.011	-0.011	12.609	-0.273	-0.273	0.000	0.000	0.000	0.000
460	A	353	LEU	0	0.019	0.022	10.875	-0.668	-0.668	0.000	0.000	0.000	0.000
461	A	354	ASP	-1	-0.795	-0.887	6.834	-0.767	-0.767	0.000	0.000	0.000	0.000
462	A	355	TRP	0	-0.038	0.005	6.801	0.083	0.083	0.000	0.000	0.000	0.000
463	A	356	GLN	0	0.021	0.000	8.188	-0.578	-0.578	0.000	0.000	0.000	0.000
464	A	357	ALA	0	0.008	0.028	10.101	0.084	0.084	0.000	0.000	0.000	0.000
466	A	359	ARG	1	0.823	0.933	7.539	7.496	7.496	0.000	0.000	0.000	0.000
467	A	360	ALA	0	-0.008	0.000	9.255	0.645	0.645	0.000	0.000	0.000	0.000
468	A	361	ASN	0	-0.040	-0.017	10.806	0.976	0.976	0.000	0.000	0.000	0.000
469	A	362	LEU	0	0.008	0.030	11.830	0.491	0.491	0.000	0.000	0.000	0.000
470	A	363	ARG	1	0.876	0.920	11.031	-1.245	-1.245	0.000	0.000	0.000	0.000
471	A	364	TYR	0	0.050	0.045	13.371	-0.140	-0.140	0.000	0.000	0.000	0.000
472	A	365	ARG	1	0.887	0.935	14.626	-1.502	-1.502	0.000	0.000	0.000	0.000
473	A	366	ASP	-1	-0.802	-0.899	14.479	2.917	2.917	0.000	0.000	0.000	0.000
474	A	367	PRO	0	0.049	0.007	17.084	0.006	0.006	0.000	0.000	0.000	0.000
475	A	368	GLU	-1	-0.939	-0.944	16.781	2.103	2.103	0.000	0.000	0.000	0.000
476	A	369	GLY	0	-0.028	-0.004	18.706	0.068	0.068	0.000	0.000	0.000	0.000
477	A	370	ARG	1	0.902	0.950	11.955	-4.593	-4.593	0.000	0.000	0.000	0.000
478	A	371	VAL	0	-0.017	-0.001	11.895	-0.348	-0.348	0.000	0.000	0.000	0.000
479	A	372	ARG	1	0.857	0.926	9.907	-3.179	-3.179	0.000	0.000	0.000	0.000
480	A	373	TYR	0	-0.018	-0.008	5.917	-0.355	-0.355	0.000	0.000	0.000	0.000
481	A	374	ALA	0	0.037	0.020	10.028	0.353	0.353	0.000	0.000	0.000	0.000
482	A	375	TYR	0	-0.030	-0.019	9.960	-0.534	-0.534	0.000	0.000	0.000	0.000
483	A	376	THR	0	-0.012	-0.020	13.543	0.101	0.101	0.000	0.000	0.000	0.000
484	A	377	LEU	0	-0.015	-0.009	15.538	-0.178	-0.178	0.000	0.000	0.000	0.000
485	A	378	ASN	0	-0.054	-0.027	18.366	-0.055	-0.055	0.000	0.000	0.000	0.000
486	A	379	ASN	0	0.068	0.017	21.009	-0.105	-0.105	0.000	0.000	0.000	0.000
487	A	380	THR	0	-0.018	0.010	24.294	0.044	0.044	0.000	0.000	0.000	0.000
488	A	381	ALA	0	0.005	0.011	27.418	0.043	0.043	0.000	0.000	0.000	0.000
489	A	382	LEU	0	-0.004	-0.008	30.476	0.027	0.027	0.000	0.000	0.000	0.000
490	A	383	ALA	0	0.029	0.008	31.107	-0.028	-0.028	0.000	0.000	0.000	0.000
491	A	384	THR	0	-0.044	-0.019	33.131	0.020	0.020	0.000	0.000	0.000	0.000
492	A	385	PRO	0	0.047	0.016	35.300	-0.039	-0.039	0.000	0.000	0.000	0.000
493	A	386	ARG	1	0.849	0.904	30.776	0.934	0.934	0.000	0.000	0.000	0.000
494	A	387	ILE	0	0.044	0.011	35.885	0.020	0.020	0.000	0.000	0.000	0.000
495	A	388	LEU	0	0.005	0.001	37.861	0.029	0.029	0.000	0.000	0.000	0.000
496	A	389	ALA	0	0.012	0.016	39.872	0.026	0.026	0.000	0.000	0.000	0.000
497	A	390	MET	0	0.026	0.019	36.523	0.016	0.016	0.000	0.000	0.000	0.000
498	A	391	LEU	0	-0.009	0.002	40.835	0.027	0.027	0.000	0.000	0.000	0.000
499	A	392	LEU	0	-0.025	-0.013	43.570	0.024	0.024	0.000	0.000	0.000	0.000
500	A	393	GLU	-1	-0.719	-0.834	44.627	-0.477	-0.477	0.000	0.000	0.000	0.000
501	A	394	ASN	0	-0.058	-0.056	42.633	0.021	0.021	0.000	0.000	0.000	0.000
502	A	395	HIS	0	-0.020	0.000	44.420	0.026	0.026	0.000	0.000	0.000	0.000
503	A	396	GLN	0	-0.020	0.002	48.621	0.026	0.026	0.000	0.000	0.000	0.000
504	A	397	LEU	0	-0.004	0.000	51.225	0.010	0.010	0.000	0.000	0.000	0.000
505	A	398	GLN	0	0.026	0.013	54.919	-0.008	-0.008	0.000	0.000	0.000	0.000
506	A	399	ASP	-1	-0.847	-0.907	57.751	-0.250	-0.250	0.000	0.000	0.000	0.000
507	A	400	GLY	0	-0.027	-0.032	55.023	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	401	ARG	1	0.883	0.950	54.210	0.228	0.228	0.000	0.000	0.000	0.000
509	A	402	VAL	0	0.005	-0.008	48.030	-0.008	-0.008	0.000	0.000	0.000	0.000
510	A	403	ARG	1	0.839	0.920	48.240	0.302	0.302	0.000	0.000	0.000	0.000
511	A	404	VAL	0	-0.025	-0.015	47.415	-0.021	-0.021	0.000	0.000	0.000	0.000
512	A	405	PRO	0	0.002	0.019	44.131	0.014	0.014	0.000	0.000	0.000	0.000
513	A	406	GLN	0	0.068	-0.001	47.061	0.012	0.012	0.000	0.000	0.000	0.000
514	A	407	ALA	0	-0.037	-0.015	43.311	0.011	0.011	0.000	0.000	0.000	0.000
515	A	408	LEU	0	-0.032	-0.029	41.824	-0.003	-0.003	0.000	0.000	0.000	0.000
516	A	409	ILE	0	0.021	0.039	45.998	0.000	0.000	0.000	0.000	0.000	0.000
517	A	410	PRO	0	-0.045	-0.034	47.757	0.005	0.005	0.000	0.000	0.000	0.000
518	A	411	TYR	0	-0.101	-0.071	42.057	0.005	0.005	0.000	0.000	0.000	0.000
519	A	412	MET	0	-0.022	0.005	47.305	-0.011	-0.011	0.000	0.000	0.000	0.000
520	A	413	GLY	0	-0.026	0.001	49.590	0.004	0.004	0.000	0.000	0.000	0.000
521	A	414	LYS	1	0.792	0.887	52.266	0.264	0.264	0.000	0.000	0.000	0.000
522	A	415	GLU	-1	-0.881	-0.951	52.026	-0.208	-0.208	0.000	0.000	0.000	0.000
523	A	416	VAL	0	-0.064	-0.034	52.644	-0.010	-0.010	0.000	0.000	0.000	0.000
524	A	417	LEU	0	-0.035	0.000	48.127	0.006	0.006	0.000	0.000	0.000	0.000
525	A	418	GLU	-1	-0.876	-0.961	52.732	-0.228	-0.228	0.000	0.000	0.000	0.000
526	A	419	PRO	0	-0.079	-0.058	54.713	-0.012	-0.012	0.000	0.000	0.000	0.000
527	A	420	GLY	-1	-0.953	-0.946	55.402	-0.274	-0.274	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:3:ASP)