FMO DATABASE

FMODB ID: 8QRRY

Calculation Name: 3TJ3-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3TJ3

Chain ID: A

ChEMBL ID:

UniProt ID: P52294

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	426
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6871299.060922
FMO2-HF: Nuclear repulsion	6704808.696639
FMO2-HF: Total energy	-166490.364283
FMO2-MP2: Total energy	-166972.30168

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:82:VAL)

Summations of interaction energy for fragment #1(A:82:VAL)

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.
-192.253	-190.05	22.444	-12.754	-11.893	-0.154

Interaction energy analysis for fragmet #1(A:82:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.743 / q_NPA : 0.842

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	84	THR	0	0.013	-0.001	3.603	-3.325	-1.766	-0.011	-0.794	-0.753	0.000
6	A	87	MET	0	-0.051	-0.021	4.565	2.540	2.637	-0.001	-0.011	-0.084	0.000
28	A	109	LEU	0	-0.081	-0.039	2.300	-0.552	-0.923	2.607	-0.397	-1.839	0.000
29	A	110	LEU	0	0.006	-0.001	5.258	-0.779	-0.704	-0.001	-0.001	-0.074	0.000
36	A	117	PRO	0	0.000	0.000	2.861	-0.333	0.707	0.289	-0.225	-1.104	-0.001
37	A	118	ILE	0	0.015	-0.013	4.885	-2.165	-2.157	-0.001	-0.004	-0.004	0.000
39	A	120	GLU	-1	-0.818	-0.893	1.786	-144.887	-145.092	19.562	-11.322	-8.035	-0.153
4	A	85	SER	0	0.064	0.017	6.197	1.644	1.644	0.000	0.000	0.000	0.000
5	A	86	ASP	-1	-0.866	-0.914	9.598	-25.683	-25.683	0.000	0.000	0.000	0.000
7	A	88	ILE	0	0.035	0.021	8.276	1.850	1.850	0.000	0.000	0.000	0.000
8	A	89	GLU	-1	-0.930	-0.967	11.799	-17.085	-17.085	0.000	0.000	0.000	0.000
9	A	90	MET	0	-0.048	-0.025	12.896	1.118	1.118	0.000	0.000	0.000	0.000
10	A	91	ILE	0	-0.009	0.023	11.875	1.579	1.579	0.000	0.000	0.000	0.000
11	A	92	PHE	0	0.017	-0.002	14.449	1.596	1.596	0.000	0.000	0.000	0.000
12	A	93	SER	0	-0.058	-0.018	17.563	1.616	1.616	0.000	0.000	0.000	0.000
13	A	94	LYS	1	0.952	0.953	19.593	12.982	12.982	0.000	0.000	0.000	0.000
14	A	95	SER	0	0.008	0.021	20.065	0.543	0.543	0.000	0.000	0.000	0.000
15	A	96	PRO	0	0.053	0.012	20.072	-0.832	-0.832	0.000	0.000	0.000	0.000
16	A	97	GLU	-1	-0.860	-0.933	19.521	-13.598	-13.598	0.000	0.000	0.000	0.000
17	A	98	GLN	0	-0.026	-0.015	16.386	-1.344	-1.344	0.000	0.000	0.000	0.000
18	A	99	GLN	0	0.018	0.026	14.959	-0.877	-0.877	0.000	0.000	0.000	0.000
19	A	100	LEU	0	0.063	0.049	14.947	-1.168	-1.168	0.000	0.000	0.000	0.000
20	A	101	SER	0	0.005	0.004	14.054	-1.352	-1.352	0.000	0.000	0.000	0.000
21	A	102	ALA	0	0.018	0.001	10.573	-1.503	-1.503	0.000	0.000	0.000	0.000
22	A	103	THR	0	0.005	-0.012	9.965	-2.255	-2.255	0.000	0.000	0.000	0.000
23	A	104	GLN	0	-0.069	-0.030	11.160	-1.138	-1.138	0.000	0.000	0.000	0.000
24	A	105	LYS	1	0.897	0.948	6.858	29.478	29.478	0.000	0.000	0.000	0.000
25	A	106	PHE	0	0.055	0.021	6.641	-3.083	-3.083	0.000	0.000	0.000	0.000
26	A	107	ARG	1	0.872	0.916	7.415	16.962	16.962	0.000	0.000	0.000	0.000
27	A	108	LYS	1	0.915	0.964	8.673	21.284	21.284	0.000	0.000	0.000	0.000
30	A	111	SER	0	-0.026	-0.015	7.711	2.056	2.056	0.000	0.000	0.000	0.000
31	A	112	LYS	1	0.863	0.931	5.898	30.756	30.756	0.000	0.000	0.000	0.000
32	A	113	GLU	-1	-0.867	-0.938	8.620	-18.261	-18.261	0.000	0.000	0.000	0.000
33	A	114	PRO	0	-0.041	-0.016	9.543	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	115	ASN	0	-0.004	-0.021	6.985	-1.265	-1.265	0.000	0.000	0.000	0.000
35	A	116	PRO	0	0.025	0.057	5.932	-4.445	-4.445	0.000	0.000	0.000	0.000
38	A	119	ASP	-1	-0.856	-0.931	8.187	-27.716	-27.716	0.000	0.000	0.000	0.000
40	A	121	VAL	0	-0.034	-0.024	6.048	2.800	2.800	0.000	0.000	0.000	0.000
41	A	122	ILE	0	-0.027	-0.013	8.278	2.890	2.890	0.000	0.000	0.000	0.000
42	A	123	SER	0	-0.043	0.005	8.469	2.909	2.909	0.000	0.000	0.000	0.000
43	A	124	THR	0	-0.027	-0.016	8.049	0.766	0.766	0.000	0.000	0.000	0.000
44	A	125	PRO	0	0.052	0.023	10.602	1.253	1.253	0.000	0.000	0.000	0.000
45	A	126	GLY	0	0.000	-0.011	14.450	0.016	0.016	0.000	0.000	0.000	0.000
46	A	127	VAL	0	-0.013	-0.001	10.657	1.074	1.074	0.000	0.000	0.000	0.000
47	A	128	VAL	0	0.042	0.014	13.520	0.622	0.622	0.000	0.000	0.000	0.000
48	A	129	ALA	0	0.048	0.015	15.297	0.797	0.797	0.000	0.000	0.000	0.000
49	A	130	ARG	1	0.828	0.925	16.244	17.229	17.229	0.000	0.000	0.000	0.000
50	A	131	PHE	0	0.029	0.004	11.061	0.426	0.426	0.000	0.000	0.000	0.000
51	A	132	VAL	0	0.023	0.015	17.008	0.654	0.654	0.000	0.000	0.000	0.000
52	A	133	GLU	-1	-0.842	-0.920	20.473	-12.240	-12.240	0.000	0.000	0.000	0.000
53	A	134	PHE	0	-0.086	-0.049	15.685	0.486	0.486	0.000	0.000	0.000	0.000
54	A	135	LEU	0	0.021	0.023	20.014	0.437	0.437	0.000	0.000	0.000	0.000
55	A	136	LYS	1	0.860	0.927	22.439	12.634	12.634	0.000	0.000	0.000	0.000
56	A	137	ARG	1	0.791	0.892	21.912	13.665	13.665	0.000	0.000	0.000	0.000
57	A	138	LYS	1	0.989	0.986	25.391	10.120	10.120	0.000	0.000	0.000	0.000
58	A	139	GLU	-1	-0.817	-0.889	25.683	-11.542	-11.542	0.000	0.000	0.000	0.000
59	A	140	ASN	0	-0.040	-0.025	22.182	-0.140	-0.140	0.000	0.000	0.000	0.000
60	A	141	CYS	0	0.081	0.056	23.339	-0.602	-0.602	0.000	0.000	0.000	0.000
61	A	142	THR	0	0.032	0.007	19.221	-0.219	-0.219	0.000	0.000	0.000	0.000
62	A	143	LEU	0	-0.008	0.004	17.587	-0.725	-0.725	0.000	0.000	0.000	0.000
63	A	144	GLN	0	-0.011	0.003	18.865	-0.530	-0.530	0.000	0.000	0.000	0.000
64	A	145	PHE	0	0.022	0.015	18.805	-0.494	-0.494	0.000	0.000	0.000	0.000
65	A	146	GLU	-1	-0.730	-0.848	15.017	-17.966	-17.966	0.000	0.000	0.000	0.000
66	A	147	SER	0	-0.031	-0.043	15.115	-1.404	-1.404	0.000	0.000	0.000	0.000
67	A	148	ALA	0	0.027	0.017	16.469	-0.533	-0.533	0.000	0.000	0.000	0.000
68	A	149	TRP	0	0.005	0.021	14.967	-0.222	-0.222	0.000	0.000	0.000	0.000
69	A	150	VAL	0	-0.074	-0.044	11.213	-0.865	-0.865	0.000	0.000	0.000	0.000
70	A	151	LEU	0	-0.008	-0.012	13.234	-0.728	-0.728	0.000	0.000	0.000	0.000
71	A	152	THR	0	-0.007	-0.009	15.866	0.309	0.309	0.000	0.000	0.000	0.000
72	A	153	ASN	0	-0.030	-0.021	11.161	1.200	1.200	0.000	0.000	0.000	0.000
73	A	154	ILE	0	-0.047	-0.011	11.094	-1.187	-1.187	0.000	0.000	0.000	0.000
74	A	155	ALA	0	0.000	0.012	13.298	0.182	0.182	0.000	0.000	0.000	0.000
75	A	156	SER	0	-0.012	-0.012	16.214	0.652	0.652	0.000	0.000	0.000	0.000
76	A	157	GLY	0	0.033	0.016	16.107	-0.779	-0.779	0.000	0.000	0.000	0.000
77	A	158	ASN	0	-0.012	-0.015	14.899	0.666	0.666	0.000	0.000	0.000	0.000
78	A	159	SER	0	0.073	0.018	17.773	-0.346	-0.346	0.000	0.000	0.000	0.000
79	A	160	LEU	0	-0.050	-0.009	17.122	0.395	0.395	0.000	0.000	0.000	0.000
80	A	161	GLN	0	-0.002	-0.013	12.359	-0.077	-0.077	0.000	0.000	0.000	0.000
81	A	162	THR	0	0.050	0.017	16.488	0.096	0.096	0.000	0.000	0.000	0.000
82	A	163	ARG	1	0.931	0.964	19.301	12.846	12.846	0.000	0.000	0.000	0.000
83	A	164	ILE	0	-0.009	-0.006	15.813	0.419	0.419	0.000	0.000	0.000	0.000
84	A	165	VAL	0	0.018	0.011	16.590	0.162	0.162	0.000	0.000	0.000	0.000
85	A	166	ILE	0	-0.033	-0.018	19.139	0.552	0.552	0.000	0.000	0.000	0.000
86	A	167	GLN	0	-0.057	-0.023	21.517	0.321	0.321	0.000	0.000	0.000	0.000
87	A	168	ALA	0	-0.038	-0.012	19.409	0.224	0.224	0.000	0.000	0.000	0.000
88	A	169	GLY	0	0.014	0.004	21.543	0.151	0.151	0.000	0.000	0.000	0.000
89	A	170	ALA	0	-0.008	-0.006	21.056	0.361	0.361	0.000	0.000	0.000	0.000
90	A	171	VAL	0	0.017	0.016	23.193	0.195	0.195	0.000	0.000	0.000	0.000
91	A	172	PRO	0	0.041	0.005	26.006	0.207	0.207	0.000	0.000	0.000	0.000
92	A	173	ILE	0	0.033	0.026	25.027	0.198	0.198	0.000	0.000	0.000	0.000
93	A	174	PHE	0	0.022	-0.010	19.901	0.016	0.016	0.000	0.000	0.000	0.000
94	A	175	ILE	0	0.008	0.004	26.005	0.188	0.188	0.000	0.000	0.000	0.000
95	A	176	GLU	-1	-0.952	-0.976	29.224	-9.973	-9.973	0.000	0.000	0.000	0.000
96	A	177	LEU	0	-0.076	-0.035	23.828	0.197	0.197	0.000	0.000	0.000	0.000
97	A	178	LEU	0	-0.021	0.003	28.193	0.097	0.097	0.000	0.000	0.000	0.000
98	A	179	SER	0	-0.036	-0.014	30.570	0.405	0.405	0.000	0.000	0.000	0.000
99	A	180	SER	0	-0.069	-0.030	28.954	0.068	0.068	0.000	0.000	0.000	0.000
100	A	181	GLU	-1	-0.910	-0.963	31.180	-9.018	-9.018	0.000	0.000	0.000	0.000
101	A	182	PHE	0	-0.003	-0.010	27.285	0.029	0.029	0.000	0.000	0.000	0.000
102	A	183	GLU	-1	-0.818	-0.904	28.557	-9.411	-9.411	0.000	0.000	0.000	0.000
103	A	184	ASP	-1	-0.827	-0.912	24.434	-11.031	-11.031	0.000	0.000	0.000	0.000
104	A	185	VAL	0	-0.038	-0.022	23.755	-0.528	-0.528	0.000	0.000	0.000	0.000
105	A	186	GLN	0	-0.036	-0.009	25.350	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	187	GLU	-1	-0.801	-0.891	25.701	-10.779	-10.779	0.000	0.000	0.000	0.000
107	A	188	GLN	0	-0.044	-0.033	19.336	-0.545	-0.545	0.000	0.000	0.000	0.000
108	A	189	ALA	0	0.009	0.008	22.686	-0.398	-0.398	0.000	0.000	0.000	0.000
109	A	190	VAL	0	0.013	0.003	24.627	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	191	TRP	0	0.019	0.020	16.814	-0.139	-0.139	0.000	0.000	0.000	0.000
111	A	192	ALA	0	0.009	0.010	21.369	-0.136	-0.136	0.000	0.000	0.000	0.000
112	A	193	LEU	0	-0.028	-0.023	22.285	-0.075	-0.075	0.000	0.000	0.000	0.000
113	A	194	GLY	0	0.016	0.011	25.706	0.238	0.238	0.000	0.000	0.000	0.000
114	A	195	ASN	0	-0.005	-0.012	20.037	0.248	0.248	0.000	0.000	0.000	0.000
115	A	196	ILE	0	-0.038	-0.012	21.525	0.031	0.031	0.000	0.000	0.000	0.000
116	A	197	ALA	0	-0.009	-0.015	24.088	0.136	0.136	0.000	0.000	0.000	0.000
117	A	198	GLY	0	0.010	0.005	26.306	0.348	0.348	0.000	0.000	0.000	0.000
118	A	199	ASP	-1	-0.797	-0.855	22.714	-13.075	-13.075	0.000	0.000	0.000	0.000
119	A	200	SER	0	-0.019	-0.029	24.973	0.268	0.268	0.000	0.000	0.000	0.000
120	A	201	THR	0	0.016	0.006	28.010	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	202	MET	0	0.001	0.008	28.492	0.264	0.264	0.000	0.000	0.000	0.000
122	A	203	CYS	0	-0.064	-0.030	24.734	0.018	0.018	0.000	0.000	0.000	0.000
123	A	204	ARG	1	0.768	0.864	27.860	9.086	9.086	0.000	0.000	0.000	0.000
124	A	205	ASP	-1	-0.792	-0.879	30.638	-8.808	-8.808	0.000	0.000	0.000	0.000
125	A	206	TYR	0	0.034	0.019	26.755	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	207	VAL	0	0.014	-0.001	27.569	0.056	0.056	0.000	0.000	0.000	0.000
127	A	208	LEU	0	-0.044	-0.016	30.572	0.173	0.173	0.000	0.000	0.000	0.000
128	A	209	ASP	-1	-0.849	-0.916	34.168	-8.482	-8.482	0.000	0.000	0.000	0.000
129	A	210	CYS	0	-0.122	-0.060	30.959	0.060	0.060	0.000	0.000	0.000	0.000
130	A	211	ASN	0	-0.076	-0.044	33.191	0.162	0.162	0.000	0.000	0.000	0.000
131	A	212	ILE	0	0.040	0.023	29.838	0.079	0.079	0.000	0.000	0.000	0.000
132	A	213	LEU	0	0.012	0.011	33.506	0.028	0.028	0.000	0.000	0.000	0.000
133	A	214	PRO	0	0.021	0.006	36.462	0.058	0.058	0.000	0.000	0.000	0.000
134	A	215	PRO	0	0.009	0.007	34.022	0.116	0.116	0.000	0.000	0.000	0.000
135	A	216	LEU	0	0.021	0.011	31.687	-0.041	-0.041	0.000	0.000	0.000	0.000
136	A	217	LEU	0	0.002	-0.009	34.446	0.043	0.043	0.000	0.000	0.000	0.000
137	A	218	GLN	0	0.001	0.012	37.431	0.171	0.171	0.000	0.000	0.000	0.000
138	A	219	LEU	0	-0.020	0.004	31.438	0.082	0.082	0.000	0.000	0.000	0.000
139	A	220	PHE	0	0.000	-0.009	34.692	0.028	0.028	0.000	0.000	0.000	0.000
140	A	221	SER	0	-0.079	-0.039	38.082	0.195	0.195	0.000	0.000	0.000	0.000
141	A	222	LYS	1	0.937	0.977	35.155	8.655	8.655	0.000	0.000	0.000	0.000
142	A	223	GLN	0	0.007	0.003	38.783	0.014	0.014	0.000	0.000	0.000	0.000
143	A	224	ASN	0	0.021	-0.007	34.062	-0.210	-0.210	0.000	0.000	0.000	0.000
144	A	225	ARG	1	0.792	0.880	27.474	10.194	10.194	0.000	0.000	0.000	0.000
145	A	226	LEU	0	-0.003	0.005	32.069	-0.082	-0.082	0.000	0.000	0.000	0.000
146	A	227	THR	0	-0.030	-0.033	26.840	-0.054	-0.054	0.000	0.000	0.000	0.000
147	A	228	MET	0	0.011	0.021	28.945	-0.167	-0.167	0.000	0.000	0.000	0.000
148	A	229	THR	0	-0.010	-0.011	30.106	0.029	0.029	0.000	0.000	0.000	0.000
149	A	230	ARG	1	0.845	0.906	28.962	9.605	9.605	0.000	0.000	0.000	0.000
150	A	231	ASN	0	0.000	-0.006	25.202	-0.183	-0.183	0.000	0.000	0.000	0.000
151	A	232	ALA	0	0.006	0.010	28.275	-0.108	-0.108	0.000	0.000	0.000	0.000
152	A	233	VAL	0	-0.004	-0.007	31.220	0.082	0.082	0.000	0.000	0.000	0.000
153	A	234	TRP	0	0.011	0.022	23.621	-0.051	-0.051	0.000	0.000	0.000	0.000
154	A	235	ALA	0	-0.012	-0.007	28.655	-0.063	-0.063	0.000	0.000	0.000	0.000
155	A	236	LEU	0	0.001	-0.005	29.964	0.079	0.079	0.000	0.000	0.000	0.000
156	A	237	SER	0	0.011	0.011	31.943	0.190	0.190	0.000	0.000	0.000	0.000
157	A	238	ASN	0	0.002	-0.011	26.969	0.282	0.282	0.000	0.000	0.000	0.000
158	A	239	LEU	0	-0.008	-0.005	30.938	0.048	0.048	0.000	0.000	0.000	0.000
159	A	240	CYS	0	-0.039	-0.021	33.132	0.242	0.242	0.000	0.000	0.000	0.000
160	A	241	ARG	1	0.825	0.929	27.937	10.532	10.532	0.000	0.000	0.000	0.000
161	A	242	GLY	0	0.014	-0.003	34.064	-0.234	-0.234	0.000	0.000	0.000	0.000
162	A	243	LYS	1	0.866	0.920	35.836	7.620	7.620	0.000	0.000	0.000	0.000
163	A	244	SER	0	-0.025	-0.001	36.597	0.242	0.242	0.000	0.000	0.000	0.000
164	A	245	PRO	0	0.012	0.014	35.708	-0.209	-0.209	0.000	0.000	0.000	0.000
165	A	246	PRO	0	0.023	0.003	36.947	-0.228	-0.228	0.000	0.000	0.000	0.000
166	A	247	PRO	0	0.046	0.026	36.532	0.019	0.019	0.000	0.000	0.000	0.000
167	A	248	GLU	-1	-0.887	-0.957	38.251	-7.300	-7.300	0.000	0.000	0.000	0.000
168	A	249	PHE	0	0.048	0.009	41.058	-0.065	-0.065	0.000	0.000	0.000	0.000
169	A	250	ALA	0	0.026	0.024	43.251	0.016	0.016	0.000	0.000	0.000	0.000
170	A	251	LYS	1	0.824	0.917	38.282	8.068	8.068	0.000	0.000	0.000	0.000
171	A	252	VAL	0	0.015	0.010	37.330	-0.149	-0.149	0.000	0.000	0.000	0.000
172	A	253	SER	0	0.008	-0.002	39.969	0.028	0.028	0.000	0.000	0.000	0.000
173	A	254	PRO	0	-0.008	-0.005	41.812	0.082	0.082	0.000	0.000	0.000	0.000
174	A	255	CYS	0	-0.060	-0.027	39.002	0.013	0.013	0.000	0.000	0.000	0.000
175	A	256	LEU	0	0.031	0.013	40.949	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	257	ASN	0	0.015	0.016	43.690	0.096	0.096	0.000	0.000	0.000	0.000
177	A	258	VAL	0	0.011	0.019	38.850	0.059	0.059	0.000	0.000	0.000	0.000
178	A	259	LEU	0	0.013	-0.006	38.226	-0.047	-0.047	0.000	0.000	0.000	0.000
179	A	260	SER	0	-0.015	-0.018	41.437	0.056	0.056	0.000	0.000	0.000	0.000
180	A	261	TRP	0	-0.020	-0.007	39.830	0.006	0.006	0.000	0.000	0.000	0.000
181	A	262	LEU	0	0.022	-0.006	37.242	0.001	0.001	0.000	0.000	0.000	0.000
182	A	263	LEU	0	0.001	0.009	40.981	-0.069	-0.069	0.000	0.000	0.000	0.000
183	A	264	PHE	0	-0.025	-0.012	43.116	0.121	0.121	0.000	0.000	0.000	0.000
184	A	265	VAL	0	-0.028	0.006	38.078	0.039	0.039	0.000	0.000	0.000	0.000
185	A	266	SER	0	0.007	-0.010	40.772	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	267	ASP	-1	-0.793	-0.887	33.969	-8.831	-8.831	0.000	0.000	0.000	0.000
187	A	268	THR	0	0.033	-0.001	36.010	-0.087	-0.087	0.000	0.000	0.000	0.000
188	A	269	ASP	-1	-0.869	-0.916	30.304	-9.534	-9.534	0.000	0.000	0.000	0.000
189	A	270	VAL	0	0.006	-0.010	33.446	0.008	0.008	0.000	0.000	0.000	0.000
190	A	271	LEU	0	-0.001	0.008	35.063	0.078	0.078	0.000	0.000	0.000	0.000
191	A	272	ALA	0	0.015	0.015	34.824	0.142	0.142	0.000	0.000	0.000	0.000
192	A	273	ASP	-1	-0.850	-0.937	31.298	-9.447	-9.447	0.000	0.000	0.000	0.000
193	A	274	ALA	0	-0.023	-0.009	34.839	0.035	0.035	0.000	0.000	0.000	0.000
194	A	275	CYS	0	-0.024	-0.013	38.142	0.216	0.216	0.000	0.000	0.000	0.000
195	A	276	TRP	0	-0.020	-0.006	34.262	0.166	0.166	0.000	0.000	0.000	0.000
196	A	277	ALA	0	0.034	0.027	36.303	0.068	0.068	0.000	0.000	0.000	0.000
197	A	278	LEU	0	0.027	0.012	37.685	0.122	0.122	0.000	0.000	0.000	0.000
198	A	279	SER	0	-0.067	-0.020	38.641	0.134	0.134	0.000	0.000	0.000	0.000
199	A	280	TYR	0	-0.042	-0.034	34.070	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	281	LEU	0	-0.025	-0.019	39.625	0.098	0.098	0.000	0.000	0.000	0.000
201	A	282	SER	0	0.022	-0.013	42.194	0.152	0.152	0.000	0.000	0.000	0.000
202	A	283	ASP	-1	-0.874	-0.907	41.778	-7.237	-7.237	0.000	0.000	0.000	0.000
203	A	284	GLY	0	-0.031	-0.034	43.706	-0.148	-0.148	0.000	0.000	0.000	0.000
204	A	285	PRO	0	-0.009	0.008	46.442	0.077	0.077	0.000	0.000	0.000	0.000
205	A	286	ASN	0	0.105	0.033	49.948	-0.145	-0.145	0.000	0.000	0.000	0.000
206	A	287	ASP	-1	-0.882	-0.932	49.897	-6.291	-6.291	0.000	0.000	0.000	0.000
207	A	288	LYS	1	0.939	0.974	43.188	7.145	7.145	0.000	0.000	0.000	0.000
208	A	289	ILE	0	0.000	0.015	48.269	-0.053	-0.053	0.000	0.000	0.000	0.000
209	A	290	GLN	0	-0.017	-0.004	49.964	0.031	0.031	0.000	0.000	0.000	0.000
210	A	291	ALA	0	-0.004	0.005	48.094	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	292	VAL	0	-0.025	-0.016	45.437	-0.062	-0.062	0.000	0.000	0.000	0.000
212	A	293	ILE	0	-0.007	-0.013	48.110	0.003	0.003	0.000	0.000	0.000	0.000
213	A	294	ASP	-1	-0.890	-0.954	51.634	-5.762	-5.762	0.000	0.000	0.000	0.000
214	A	295	ALA	0	-0.067	-0.022	47.386	0.021	0.021	0.000	0.000	0.000	0.000
215	A	296	GLY	0	-0.011	-0.001	49.090	-0.053	-0.053	0.000	0.000	0.000	0.000
216	A	297	VAL	0	-0.011	-0.016	45.608	0.001	0.001	0.000	0.000	0.000	0.000
217	A	298	CYS	0	-0.020	0.007	48.633	-0.041	-0.041	0.000	0.000	0.000	0.000
218	A	299	ARG	1	1.006	0.998	50.894	5.524	5.524	0.000	0.000	0.000	0.000
219	A	300	ARG	1	0.850	0.922	45.074	6.556	6.556	0.000	0.000	0.000	0.000
220	A	301	LEU	0	0.009	-0.010	44.246	-0.089	-0.089	0.000	0.000	0.000	0.000
221	A	302	VAL	0	0.011	0.005	47.403	-0.067	-0.067	0.000	0.000	0.000	0.000
222	A	303	GLU	-1	-0.899	-0.948	49.289	-6.053	-6.053	0.000	0.000	0.000	0.000
223	A	304	LEU	0	-0.038	-0.019	43.301	-0.033	-0.033	0.000	0.000	0.000	0.000
224	A	305	LEU	0	-0.021	0.000	45.315	-0.122	-0.122	0.000	0.000	0.000	0.000
225	A	306	MET	0	-0.044	-0.010	47.503	0.040	0.040	0.000	0.000	0.000	0.000
226	A	307	HIS	0	0.011	0.023	40.968	0.015	0.015	0.000	0.000	0.000	0.000
227	A	308	ASN	0	-0.014	-0.019	43.116	0.014	0.014	0.000	0.000	0.000	0.000
228	A	309	ASP	-1	-0.825	-0.913	36.992	-8.206	-8.206	0.000	0.000	0.000	0.000
229	A	310	TYR	0	0.032	-0.012	38.565	0.001	0.001	0.000	0.000	0.000	0.000
230	A	311	LYS	1	0.790	0.900	32.622	8.828	8.828	0.000	0.000	0.000	0.000
231	A	312	VAL	0	0.021	0.009	36.736	-0.094	-0.094	0.000	0.000	0.000	0.000
232	A	313	VAL	0	0.020	0.015	39.215	0.067	0.067	0.000	0.000	0.000	0.000
233	A	314	SER	0	-0.029	-0.017	38.817	0.102	0.102	0.000	0.000	0.000	0.000
234	A	315	PRO	0	-0.019	0.005	37.508	0.115	0.115	0.000	0.000	0.000	0.000
235	A	316	ALA	0	0.047	0.025	40.160	0.095	0.095	0.000	0.000	0.000	0.000
236	A	317	LEU	0	-0.003	-0.009	43.362	0.132	0.132	0.000	0.000	0.000	0.000
237	A	318	ARG	1	0.833	0.907	41.149	7.400	7.400	0.000	0.000	0.000	0.000
238	A	319	ALA	0	0.023	0.009	42.923	0.083	0.083	0.000	0.000	0.000	0.000
239	A	320	VAL	0	0.000	-0.008	44.697	0.131	0.131	0.000	0.000	0.000	0.000
240	A	321	GLY	0	0.018	0.000	47.373	0.134	0.134	0.000	0.000	0.000	0.000
241	A	322	ASN	0	-0.033	-0.035	43.095	0.109	0.109	0.000	0.000	0.000	0.000
242	A	323	ILE	0	0.002	0.018	47.581	0.095	0.095	0.000	0.000	0.000	0.000
243	A	324	VAL	0	-0.060	-0.031	50.235	0.123	0.123	0.000	0.000	0.000	0.000
244	A	325	THR	0	-0.077	-0.052	49.367	0.056	0.056	0.000	0.000	0.000	0.000
245	A	326	GLY	0	0.020	0.018	52.290	0.017	0.017	0.000	0.000	0.000	0.000
246	A	327	ASP	-1	-0.873	-0.934	54.156	-5.378	-5.378	0.000	0.000	0.000	0.000
247	A	328	ASP	-1	-0.787	-0.898	57.819	-5.144	-5.144	0.000	0.000	0.000	0.000
248	A	329	ILE	0	-0.043	-0.014	60.096	0.037	0.037	0.000	0.000	0.000	0.000
249	A	330	GLN	0	-0.011	-0.025	53.633	-0.038	-0.038	0.000	0.000	0.000	0.000
250	A	331	THR	0	0.009	0.006	55.579	-0.038	-0.038	0.000	0.000	0.000	0.000
251	A	332	GLN	0	0.033	0.009	56.617	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	333	VAL	0	-0.016	0.000	54.800	0.033	0.033	0.000	0.000	0.000	0.000
253	A	334	ILE	0	0.014	0.012	51.178	-0.019	-0.019	0.000	0.000	0.000	0.000
254	A	335	LEU	0	-0.001	-0.001	55.013	0.004	0.004	0.000	0.000	0.000	0.000
255	A	336	ASN	0	-0.001	0.002	58.295	0.078	0.078	0.000	0.000	0.000	0.000
256	A	337	CYS	0	-0.123	-0.053	54.433	0.010	0.010	0.000	0.000	0.000	0.000
257	A	338	SER	0	-0.021	-0.010	55.880	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	339	ALA	0	0.027	0.009	53.171	-0.028	-0.028	0.000	0.000	0.000	0.000
259	A	340	LEU	0	0.022	0.019	54.262	-0.080	-0.080	0.000	0.000	0.000	0.000
260	A	341	GLN	0	0.027	0.012	56.360	0.023	0.023	0.000	0.000	0.000	0.000
261	A	342	SER	0	0.021	-0.004	51.349	0.004	0.004	0.000	0.000	0.000	0.000
262	A	343	LEU	0	-0.008	-0.002	50.700	-0.102	-0.102	0.000	0.000	0.000	0.000
263	A	344	LEU	0	0.029	0.018	52.903	-0.064	-0.064	0.000	0.000	0.000	0.000
264	A	345	HIS	0	-0.017	-0.008	49.187	-0.042	-0.042	0.000	0.000	0.000	0.000
265	A	346	LEU	0	0.002	-0.010	46.765	-0.086	-0.086	0.000	0.000	0.000	0.000
266	A	347	LEU	0	-0.021	-0.013	49.483	-0.114	-0.114	0.000	0.000	0.000	0.000
267	A	348	SER	0	-0.019	-0.005	51.922	0.030	0.030	0.000	0.000	0.000	0.000
268	A	349	SER	0	-0.026	-0.004	45.626	-0.080	-0.080	0.000	0.000	0.000	0.000
269	A	350	PRO	0	0.001	-0.015	44.956	-0.018	-0.018	0.000	0.000	0.000	0.000
270	A	351	LYS	1	0.880	0.972	38.083	7.725	7.725	0.000	0.000	0.000	0.000
271	A	352	GLU	-1	-0.649	-0.796	43.757	-6.418	-6.418	0.000	0.000	0.000	0.000
272	A	353	SER	0	-0.042	-0.029	40.270	0.104	0.104	0.000	0.000	0.000	0.000
273	A	354	ILE	0	0.010	-0.004	41.935	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	355	LYS	1	0.937	0.977	45.018	6.390	6.390	0.000	0.000	0.000	0.000
275	A	356	LYS	1	0.869	0.940	43.096	7.169	7.169	0.000	0.000	0.000	0.000
276	A	357	GLU	-1	-0.797	-0.869	43.308	-7.097	-7.097	0.000	0.000	0.000	0.000
277	A	358	ALA	0	0.030	0.030	46.704	0.077	0.077	0.000	0.000	0.000	0.000
278	A	359	CYS	0	-0.030	-0.018	49.832	0.145	0.145	0.000	0.000	0.000	0.000
279	A	360	TRP	0	-0.030	0.001	46.461	0.073	0.073	0.000	0.000	0.000	0.000
280	A	361	THR	0	-0.005	-0.019	49.069	0.054	0.054	0.000	0.000	0.000	0.000
281	A	362	ILE	0	-0.001	-0.016	51.465	0.097	0.097	0.000	0.000	0.000	0.000
282	A	363	SER	0	-0.025	-0.007	53.358	0.144	0.144	0.000	0.000	0.000	0.000
283	A	364	ASN	0	0.026	0.017	50.932	0.131	0.131	0.000	0.000	0.000	0.000
284	A	365	ILE	0	-0.001	0.004	54.752	0.076	0.076	0.000	0.000	0.000	0.000
285	A	366	THR	0	-0.097	-0.068	57.560	0.075	0.075	0.000	0.000	0.000	0.000
286	A	367	ALA	0	-0.013	0.000	57.939	0.078	0.078	0.000	0.000	0.000	0.000
287	A	368	GLY	0	0.039	0.045	59.924	0.021	0.021	0.000	0.000	0.000	0.000
288	A	369	ASN	0	-0.049	-0.040	61.414	0.131	0.131	0.000	0.000	0.000	0.000
289	A	370	ARG	1	0.890	0.926	64.929	4.435	4.435	0.000	0.000	0.000	0.000
290	A	371	ALA	0	-0.006	0.001	67.131	0.026	0.026	0.000	0.000	0.000	0.000
291	A	372	GLN	0	-0.028	-0.021	60.838	-0.029	-0.029	0.000	0.000	0.000	0.000
292	A	373	ILE	0	0.042	0.033	62.816	-0.038	-0.038	0.000	0.000	0.000	0.000
293	A	374	GLN	0	-0.037	-0.021	64.219	0.011	0.011	0.000	0.000	0.000	0.000
294	A	375	THR	0	-0.034	-0.027	62.231	-0.037	-0.037	0.000	0.000	0.000	0.000
295	A	376	VAL	0	0.008	-0.001	59.569	-0.043	-0.043	0.000	0.000	0.000	0.000
296	A	377	ILE	0	-0.047	-0.018	61.970	-0.021	-0.021	0.000	0.000	0.000	0.000
297	A	378	ASP	-1	-0.849	-0.912	65.224	-4.646	-4.646	0.000	0.000	0.000	0.000
298	A	379	ALA	0	-0.067	-0.030	60.306	0.001	0.001	0.000	0.000	0.000	0.000
299	A	380	ASN	0	-0.032	-0.023	61.221	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	381	ILE	0	-0.004	-0.003	57.329	-0.056	-0.056	0.000	0.000	0.000	0.000
301	A	382	PHE	0	0.036	0.009	59.618	-0.063	-0.063	0.000	0.000	0.000	0.000
302	A	383	PRO	0	0.032	0.018	61.457	-0.033	-0.033	0.000	0.000	0.000	0.000
303	A	384	ALA	0	0.007	0.022	56.796	-0.040	-0.040	0.000	0.000	0.000	0.000
304	A	385	LEU	0	0.016	0.009	55.631	-0.088	-0.088	0.000	0.000	0.000	0.000
305	A	386	ILE	0	0.028	0.020	57.616	-0.076	-0.076	0.000	0.000	0.000	0.000
306	A	387	SER	0	-0.021	-0.013	57.696	-0.044	-0.044	0.000	0.000	0.000	0.000
307	A	388	ILE	0	0.001	-0.001	52.556	-0.088	-0.088	0.000	0.000	0.000	0.000
308	A	389	LEU	0	-0.023	-0.033	54.587	-0.095	-0.095	0.000	0.000	0.000	0.000
309	A	390	GLN	0	-0.028	-0.003	56.814	0.006	0.006	0.000	0.000	0.000	0.000
310	A	391	THR	0	-0.074	-0.047	54.158	-0.060	-0.060	0.000	0.000	0.000	0.000
311	A	392	ALA	0	-0.047	-0.001	50.546	-0.109	-0.109	0.000	0.000	0.000	0.000
312	A	393	GLU	-1	-0.916	-0.966	44.180	-6.935	-6.935	0.000	0.000	0.000	0.000
313	A	394	PHE	0	0.016	-0.001	48.492	0.013	0.013	0.000	0.000	0.000	0.000
314	A	395	ARG	1	0.944	0.960	42.037	7.261	7.261	0.000	0.000	0.000	0.000
315	A	396	THR	0	-0.008	-0.037	47.554	-0.058	-0.058	0.000	0.000	0.000	0.000
316	A	397	ARG	1	0.885	0.952	49.197	5.915	5.915	0.000	0.000	0.000	0.000
317	A	398	LYS	1	0.834	0.913	48.216	6.482	6.482	0.000	0.000	0.000	0.000
318	A	399	GLU	-1	-0.900	-0.954	48.746	-6.235	-6.235	0.000	0.000	0.000	0.000
319	A	400	ALA	0	0.029	0.003	51.997	0.086	0.086	0.000	0.000	0.000	0.000
320	A	401	ALA	0	0.008	0.011	54.914	0.110	0.110	0.000	0.000	0.000	0.000
321	A	402	TRP	0	-0.022	-0.007	53.305	0.089	0.089	0.000	0.000	0.000	0.000
322	A	403	ALA	0	-0.007	0.015	55.896	0.090	0.090	0.000	0.000	0.000	0.000
323	A	404	ILE	0	0.008	0.011	57.682	0.092	0.092	0.000	0.000	0.000	0.000
324	A	405	THR	0	0.012	-0.012	60.106	0.097	0.097	0.000	0.000	0.000	0.000
325	A	406	ASN	0	-0.020	0.001	56.791	0.112	0.112	0.000	0.000	0.000	0.000
326	A	407	ALA	0	0.075	0.043	61.236	0.082	0.082	0.000	0.000	0.000	0.000
327	A	408	THR	0	-0.083	-0.057	63.678	0.100	0.100	0.000	0.000	0.000	0.000
328	A	409	SER	0	-0.056	-0.033	63.864	0.063	0.063	0.000	0.000	0.000	0.000
329	A	410	GLY	0	0.053	0.031	65.570	0.050	0.050	0.000	0.000	0.000	0.000
330	A	411	GLY	0	0.034	0.022	66.903	0.056	0.056	0.000	0.000	0.000	0.000
331	A	412	SER	0	-0.069	-0.045	68.831	0.035	0.035	0.000	0.000	0.000	0.000
332	A	413	ALA	0	0.076	0.029	72.067	-0.035	-0.035	0.000	0.000	0.000	0.000
333	A	414	GLU	-1	-0.869	-0.938	73.846	-4.170	-4.170	0.000	0.000	0.000	0.000
334	A	415	GLN	0	-0.014	-0.006	68.662	-0.016	-0.016	0.000	0.000	0.000	0.000
335	A	416	ILE	0	0.035	0.018	69.100	-0.055	-0.055	0.000	0.000	0.000	0.000
336	A	417	LYS	1	0.881	0.936	70.417	4.084	4.084	0.000	0.000	0.000	0.000
337	A	418	TYR	0	0.018	0.012	66.109	-0.043	-0.043	0.000	0.000	0.000	0.000
338	A	419	LEU	0	-0.010	-0.008	64.517	-0.040	-0.040	0.000	0.000	0.000	0.000
339	A	420	VAL	0	0.014	-0.002	67.596	-0.050	-0.050	0.000	0.000	0.000	0.000
340	A	421	GLU	-1	-0.934	-0.963	70.105	-4.260	-4.260	0.000	0.000	0.000	0.000
341	A	422	LEU	0	-0.095	-0.041	65.408	-0.017	-0.017	0.000	0.000	0.000	0.000
342	A	423	GLY	0	0.010	0.010	66.367	-0.065	-0.065	0.000	0.000	0.000	0.000
343	A	424	CYS	0	-0.049	-0.037	64.145	-0.046	-0.046	0.000	0.000	0.000	0.000
344	A	425	ILE	0	0.044	0.026	64.363	-0.073	-0.073	0.000	0.000	0.000	0.000
345	A	426	LYS	1	0.867	0.937	64.129	4.837	4.837	0.000	0.000	0.000	0.000
346	A	427	PRO	0	-0.004	-0.020	59.953	-0.046	-0.046	0.000	0.000	0.000	0.000
347	A	428	LEU	0	-0.001	0.001	60.601	-0.088	-0.088	0.000	0.000	0.000	0.000
348	A	429	CYS	0	0.029	0.020	62.125	-0.016	-0.016	0.000	0.000	0.000	0.000
349	A	430	ASP	-1	-0.884	-0.917	60.180	-5.025	-5.025	0.000	0.000	0.000	0.000
350	A	431	LEU	0	-0.074	-0.040	55.719	-0.115	-0.115	0.000	0.000	0.000	0.000
351	A	432	LEU	0	0.016	0.023	58.528	-0.073	-0.073	0.000	0.000	0.000	0.000
352	A	433	THR	0	0.026	0.010	59.205	0.007	0.007	0.000	0.000	0.000	0.000
353	A	434	VAL	0	-0.051	-0.022	53.410	-0.103	-0.103	0.000	0.000	0.000	0.000
354	A	435	MET	0	0.016	0.003	50.096	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	436	ASP	-1	-0.842	-0.916	50.668	-6.212	-6.212	0.000	0.000	0.000	0.000
356	A	437	SER	0	0.110	0.035	52.505	0.070	0.070	0.000	0.000	0.000	0.000
357	A	438	LYS	1	0.960	0.993	50.781	6.203	6.203	0.000	0.000	0.000	0.000
358	A	439	ILE	0	-0.064	-0.030	52.318	0.054	0.054	0.000	0.000	0.000	0.000
359	A	440	VAL	0	0.027	0.034	55.863	0.082	0.082	0.000	0.000	0.000	0.000
360	A	441	GLN	0	0.042	0.015	57.955	0.029	0.029	0.000	0.000	0.000	0.000
361	A	442	VAL	0	-0.039	-0.013	56.247	0.081	0.081	0.000	0.000	0.000	0.000
362	A	443	ALA	0	0.012	0.016	59.499	0.072	0.072	0.000	0.000	0.000	0.000
363	A	444	LEU	0	0.025	0.011	61.539	0.081	0.081	0.000	0.000	0.000	0.000
364	A	445	ASN	0	0.013	0.000	61.466	0.134	0.134	0.000	0.000	0.000	0.000
365	A	446	GLY	0	0.001	0.008	63.503	0.061	0.061	0.000	0.000	0.000	0.000
366	A	447	LEU	0	-0.015	-0.021	64.748	0.073	0.073	0.000	0.000	0.000	0.000
367	A	448	GLU	-1	-0.731	-0.821	67.387	-4.558	-4.558	0.000	0.000	0.000	0.000
368	A	449	ASN	0	-0.047	-0.029	65.982	0.124	0.124	0.000	0.000	0.000	0.000
369	A	450	ILE	0	-0.007	-0.003	67.073	0.063	0.063	0.000	0.000	0.000	0.000
370	A	451	LEU	0	-0.006	0.010	70.866	0.075	0.075	0.000	0.000	0.000	0.000
371	A	452	ARG	1	0.912	0.932	69.107	4.603	4.603	0.000	0.000	0.000	0.000
372	A	453	LEU	0	-0.068	-0.012	73.759	0.070	0.070	0.000	0.000	0.000	0.000
373	A	454	GLY	0	0.018	-0.002	75.406	0.068	0.068	0.000	0.000	0.000	0.000
374	A	455	GLU	-1	-0.870	-0.939	77.239	-3.970	-3.970	0.000	0.000	0.000	0.000
375	A	456	GLN	0	-0.041	-0.034	78.466	0.104	0.104	0.000	0.000	0.000	0.000
376	A	457	GLU	-1	-0.891	-0.951	78.193	-4.012	-4.012	0.000	0.000	0.000	0.000
377	A	458	ALA	0	0.027	0.029	81.341	0.057	0.057	0.000	0.000	0.000	0.000
378	A	459	LYS	1	0.891	0.949	82.900	3.892	3.892	0.000	0.000	0.000	0.000
379	A	460	ARG	1	0.879	0.948	82.917	3.838	3.838	0.000	0.000	0.000	0.000
380	A	461	ASN	0	-0.073	-0.051	83.614	0.013	0.013	0.000	0.000	0.000	0.000
381	A	462	GLY	0	0.081	0.063	86.400	-0.036	-0.036	0.000	0.000	0.000	0.000
382	A	463	THR	0	-0.075	-0.059	87.562	0.050	0.050	0.000	0.000	0.000	0.000
383	A	464	GLY	0	0.011	0.023	86.119	-0.033	-0.033	0.000	0.000	0.000	0.000
384	A	465	ILE	0	0.004	0.003	83.086	0.003	0.003	0.000	0.000	0.000	0.000
385	A	466	ASN	0	0.019	0.001	76.300	-0.026	-0.026	0.000	0.000	0.000	0.000
386	A	467	PRO	0	0.001	0.009	77.508	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	468	TYR	0	-0.024	-0.047	73.030	-0.043	-0.043	0.000	0.000	0.000	0.000
388	A	469	CYS	0	0.007	0.014	73.525	-0.043	-0.043	0.000	0.000	0.000	0.000
389	A	470	ALA	0	0.079	0.039	74.521	-0.030	-0.030	0.000	0.000	0.000	0.000
390	A	471	LEU	0	-0.009	-0.006	72.181	-0.035	-0.035	0.000	0.000	0.000	0.000
391	A	472	ILE	0	-0.011	-0.016	69.346	-0.081	-0.081	0.000	0.000	0.000	0.000
392	A	473	GLU	-1	-0.950	-0.959	70.410	-4.209	-4.209	0.000	0.000	0.000	0.000
393	A	474	GLU	-1	-0.923	-0.965	71.803	-4.313	-4.313	0.000	0.000	0.000	0.000
394	A	475	ALA	0	-0.066	-0.030	67.322	-0.053	-0.053	0.000	0.000	0.000	0.000
395	A	476	TYR	0	-0.025	-0.015	66.638	-0.129	-0.129	0.000	0.000	0.000	0.000
396	A	477	GLY	0	0.004	-0.006	66.810	-0.090	-0.090	0.000	0.000	0.000	0.000
397	A	478	LEU	0	0.039	0.027	67.883	-0.054	-0.054	0.000	0.000	0.000	0.000
398	A	479	ASP	-1	-0.805	-0.913	68.202	-4.542	-4.542	0.000	0.000	0.000	0.000
399	A	480	LYS	1	0.745	0.859	62.369	4.889	4.889	0.000	0.000	0.000	0.000
400	A	481	ILE	0	-0.020	-0.005	65.462	-0.078	-0.078	0.000	0.000	0.000	0.000
401	A	482	GLU	-1	-0.869	-0.935	67.673	-4.393	-4.393	0.000	0.000	0.000	0.000
402	A	483	PHE	0	-0.072	-0.042	64.648	-0.032	-0.032	0.000	0.000	0.000	0.000
403	A	484	LEU	0	-0.049	-0.019	61.240	-0.072	-0.072	0.000	0.000	0.000	0.000
404	A	485	GLN	0	0.003	0.001	64.804	-0.011	-0.011	0.000	0.000	0.000	0.000
405	A	486	SER	0	-0.043	-0.023	64.446	0.047	0.047	0.000	0.000	0.000	0.000
406	A	487	HIS	0	-0.039	-0.012	57.440	-0.058	-0.058	0.000	0.000	0.000	0.000
407	A	488	GLU	-1	-0.977	-0.984	55.770	-5.626	-5.626	0.000	0.000	0.000	0.000
408	A	489	ASN	0	-0.019	-0.019	58.533	0.082	0.082	0.000	0.000	0.000	0.000
409	A	490	GLN	0	0.046	0.027	60.422	0.033	0.033	0.000	0.000	0.000	0.000
410	A	491	GLU	-1	-0.885	-0.951	61.377	-5.085	-5.085	0.000	0.000	0.000	0.000
411	A	492	ILE	0	-0.070	-0.034	58.860	0.050	0.050	0.000	0.000	0.000	0.000
412	A	493	TYR	0	-0.004	0.012	63.380	0.063	0.063	0.000	0.000	0.000	0.000
413	A	494	GLN	0	-0.028	-0.014	66.009	0.034	0.034	0.000	0.000	0.000	0.000
414	A	495	LYS	1	0.861	0.914	65.521	4.739	4.739	0.000	0.000	0.000	0.000
415	A	496	ALA	0	-0.009	-0.011	66.439	0.053	0.053	0.000	0.000	0.000	0.000
416	A	497	PHE	0	0.009	0.014	68.347	0.052	0.052	0.000	0.000	0.000	0.000
417	A	498	ASP	-1	-0.878	-0.948	71.150	-4.419	-4.419	0.000	0.000	0.000	0.000
418	A	499	LEU	0	-0.093	-0.055	67.910	0.059	0.059	0.000	0.000	0.000	0.000
419	A	500	ILE	0	0.027	0.022	71.191	0.046	0.046	0.000	0.000	0.000	0.000
420	A	501	GLU	-1	-0.921	-0.959	74.138	-4.053	-4.053	0.000	0.000	0.000	0.000
421	A	502	HIS	1	0.748	0.881	75.304	4.231	4.231	0.000	0.000	0.000	0.000
422	A	503	TYR	-1	-0.919	-0.981	72.872	-4.265	-4.265	0.000	0.000	0.000	0.000
423	A	504	PHE	0	-0.058	-0.029	72.946	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	505	GLY	0	0.002	0.015	77.998	0.062	0.062	0.000	0.000	0.000	0.000
425	A	506	THR	0	-0.080	-0.062	76.807	-0.070	-0.070	0.000	0.000	0.000	0.000
426	A	507	GLU	-2	-1.908	-1.934	79.474	-7.813	-7.813	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:82:VAL)