FMO DATABASE

FMODB ID: 5RGKZ

Calculation Name: 1GEH-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1GEH

Chain ID: A

ChEMBL ID:

UniProt ID: O93627

Base Structure: X-ray

Registration Date: 2025-09-03

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	432
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7704917.375006
FMO2-HF: Nuclear repulsion	7537367.587372
FMO2-HF: Total energy	-167549.787634
FMO2-MP2: Total energy	-168044.75937

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:12:TYR)

Summations of interaction energy for fragment #1(A:12:TYR)

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.
-214.191	-208.262	17.754	-13.18	-10.501	-0.142

Interaction energy analysis for fragmet #1(A:12:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.725 / q_NPA : 0.841

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	14	ASP	-1	-0.810	-0.876	1.719	-132.769	-130.889	17.186	-11.474	-7.592	-0.130
4	A	15	LYS	1	0.908	0.948	4.471	30.871	30.896	-0.001	-0.016	-0.007	0.000
29	A	40	GLU	-1	-0.846	-0.932	3.035	-45.708	-45.279	0.029	-0.147	-0.310	-0.001
30	A	41	GLN	0	-0.088	-0.040	3.300	-15.664	-13.745	0.115	-0.943	-1.091	-0.007
31	A	42	ALA	0	-0.009	0.000	4.499	2.850	2.967	-0.001	-0.010	-0.105	0.000
33	A	44	GLY	0	0.032	0.026	2.568	-0.403	0.169	0.388	-0.414	-0.546	-0.001
34	A	45	ALA	0	-0.057	-0.031	3.489	3.381	3.961	0.040	-0.127	-0.493	-0.003
35	A	46	VAL	0	0.045	0.017	4.526	3.192	3.242	-0.001	-0.014	-0.036	0.000
37	A	48	ALA	0	-0.021	0.002	4.032	2.462	2.646	0.000	-0.027	-0.157	0.000
44	A	55	TRP	0	-0.021	-0.015	4.809	-0.778	-0.605	-0.001	-0.008	-0.164	0.000
5	A	16	GLY	0	0.077	0.051	7.154	0.452	0.452	0.000	0.000	0.000	0.000
6	A	17	TYR	0	-0.117	-0.082	10.137	1.347	1.347	0.000	0.000	0.000	0.000
7	A	18	GLU	-1	-0.894	-0.946	11.908	-16.542	-16.542	0.000	0.000	0.000	0.000
8	A	19	PRO	0	-0.006	0.006	14.727	0.228	0.228	0.000	0.000	0.000	0.000
9	A	20	SER	0	0.016	0.009	16.413	1.446	1.446	0.000	0.000	0.000	0.000
10	A	21	LYS	1	1.027	1.010	19.861	12.723	12.723	0.000	0.000	0.000	0.000
11	A	22	LYS	1	0.806	0.905	22.001	12.064	12.064	0.000	0.000	0.000	0.000
12	A	23	ARG	1	0.926	0.958	20.639	14.113	14.113	0.000	0.000	0.000	0.000
13	A	24	ASP	-1	-0.749	-0.852	16.209	-19.585	-19.585	0.000	0.000	0.000	0.000
14	A	25	ILE	0	0.005	0.006	18.091	0.754	0.754	0.000	0.000	0.000	0.000
15	A	26	ILE	0	-0.040	-0.017	15.040	-1.273	-1.273	0.000	0.000	0.000	0.000
16	A	27	ALA	0	0.012	0.030	14.421	1.249	1.249	0.000	0.000	0.000	0.000
17	A	28	VAL	0	0.000	-0.005	14.567	-1.600	-1.600	0.000	0.000	0.000	0.000
18	A	29	PHE	0	0.029	-0.002	12.759	1.126	1.126	0.000	0.000	0.000	0.000
19	A	30	ARG	1	0.846	0.916	14.752	14.541	14.541	0.000	0.000	0.000	0.000
20	A	31	VAL	0	-0.002	-0.006	10.697	0.524	0.524	0.000	0.000	0.000	0.000
21	A	32	THR	0	0.044	0.017	14.093	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	33	PRO	0	0.014	0.008	11.198	0.311	0.311	0.000	0.000	0.000	0.000
23	A	34	ALA	0	-0.032	-0.002	12.531	1.721	1.721	0.000	0.000	0.000	0.000
24	A	35	GLU	-1	-0.841	-0.931	13.481	-17.545	-17.545	0.000	0.000	0.000	0.000
25	A	36	GLY	0	-0.030	-0.005	12.732	-0.276	-0.276	0.000	0.000	0.000	0.000
26	A	37	TYR	0	-0.070	-0.051	7.782	-1.869	-1.869	0.000	0.000	0.000	0.000
27	A	38	THR	0	0.072	0.051	6.322	2.265	2.265	0.000	0.000	0.000	0.000
28	A	39	ILE	0	0.094	0.030	7.552	-2.796	-2.796	0.000	0.000	0.000	0.000
32	A	43	ALA	0	0.024	0.007	6.585	1.544	1.544	0.000	0.000	0.000	0.000
36	A	47	ALA	0	0.002	0.025	5.859	2.922	2.922	0.000	0.000	0.000	0.000
38	A	49	GLU	-1	-0.923	-0.988	6.083	-18.756	-18.756	0.000	0.000	0.000	0.000
39	A	50	SER	0	-0.038	-0.020	8.672	1.804	1.804	0.000	0.000	0.000	0.000
40	A	51	SER	0	-0.021	-0.041	9.199	0.519	0.519	0.000	0.000	0.000	0.000
41	A	52	THR	0	0.023	0.049	8.395	1.004	1.004	0.000	0.000	0.000	0.000
42	A	53	GLY	0	-0.034	-0.014	8.400	0.201	0.201	0.000	0.000	0.000	0.000
43	A	54	THR	0	0.024	0.020	5.268	-2.134	-2.134	0.000	0.000	0.000	0.000
45	A	56	THR	0	-0.036	-0.027	6.056	-0.618	-0.618	0.000	0.000	0.000	0.000
46	A	57	THR	0	-0.023	-0.001	7.475	0.305	0.305	0.000	0.000	0.000	0.000
47	A	58	LEU	0	-0.025	-0.023	9.746	-0.386	-0.386	0.000	0.000	0.000	0.000
48	A	59	TYR	0	0.003	0.000	12.101	0.715	0.715	0.000	0.000	0.000	0.000
49	A	60	PRO	0	0.018	0.021	12.775	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	61	TRP	0	-0.002	0.009	14.470	0.739	0.739	0.000	0.000	0.000	0.000
51	A	62	TYR	0	-0.038	-0.026	10.251	0.625	0.625	0.000	0.000	0.000	0.000
52	A	63	GLU	-1	-0.841	-0.921	16.204	-13.917	-13.917	0.000	0.000	0.000	0.000
53	A	64	GLN	0	0.015	-0.007	11.352	0.152	0.152	0.000	0.000	0.000	0.000
54	A	65	GLU	-1	-0.884	-0.944	13.771	-16.407	-16.407	0.000	0.000	0.000	0.000
55	A	66	ARG	1	0.936	0.962	16.109	13.256	13.256	0.000	0.000	0.000	0.000
56	A	67	TRP	0	-0.027	-0.007	6.478	-0.553	-0.553	0.000	0.000	0.000	0.000
57	A	68	ALA	0	-0.002	-0.009	11.765	-1.034	-1.034	0.000	0.000	0.000	0.000
58	A	69	ASP	-1	-0.933	-0.949	12.718	-17.947	-17.947	0.000	0.000	0.000	0.000
59	A	70	LEU	0	0.001	0.001	14.553	-0.260	-0.260	0.000	0.000	0.000	0.000
60	A	71	SER	0	-0.026	-0.013	9.596	-0.357	-0.357	0.000	0.000	0.000	0.000
61	A	72	ALA	0	-0.008	0.000	9.773	0.001	0.001	0.000	0.000	0.000	0.000
62	A	73	LYS	1	0.851	0.930	7.303	24.832	24.832	0.000	0.000	0.000	0.000
63	A	74	ALA	0	0.022	0.023	5.616	3.743	3.743	0.000	0.000	0.000	0.000
64	A	75	TYR	0	-0.062	-0.053	6.834	-3.715	-3.715	0.000	0.000	0.000	0.000
65	A	76	ASP	-1	-0.838	-0.908	9.359	-20.095	-20.095	0.000	0.000	0.000	0.000
66	A	77	PHE	0	0.015	-0.003	5.186	-1.429	-1.429	0.000	0.000	0.000	0.000
67	A	78	HIS	0	0.011	0.014	11.401	1.365	1.365	0.000	0.000	0.000	0.000
68	A	79	ASP	-1	-0.848	-0.924	14.771	-18.861	-18.861	0.000	0.000	0.000	0.000
69	A	80	MET	0	-0.031	-0.010	16.165	1.019	1.019	0.000	0.000	0.000	0.000
70	A	81	GLY	0	-0.011	0.006	18.777	0.924	0.924	0.000	0.000	0.000	0.000
71	A	82	ASP	-1	-0.818	-0.890	19.911	-14.155	-14.155	0.000	0.000	0.000	0.000
72	A	83	GLY	0	-0.001	0.005	16.757	0.187	0.187	0.000	0.000	0.000	0.000
73	A	84	SER	0	-0.075	-0.044	15.639	-0.838	-0.838	0.000	0.000	0.000	0.000
74	A	85	TRP	0	0.028	0.007	12.236	-0.322	-0.322	0.000	0.000	0.000	0.000
75	A	86	ILE	0	-0.015	-0.009	14.299	-0.258	-0.258	0.000	0.000	0.000	0.000
76	A	87	VAL	0	-0.031	-0.015	8.459	-1.146	-1.146	0.000	0.000	0.000	0.000
77	A	88	ARG	1	0.869	0.940	11.472	19.909	19.909	0.000	0.000	0.000	0.000
78	A	89	ILE	0	-0.009	-0.009	9.086	-3.053	-3.053	0.000	0.000	0.000	0.000
79	A	90	ALA	0	-0.032	-0.006	11.227	2.454	2.454	0.000	0.000	0.000	0.000
80	A	91	TYR	0	0.028	-0.029	11.684	-2.031	-2.031	0.000	0.000	0.000	0.000
81	A	92	PRO	0	0.039	0.030	14.254	1.244	1.244	0.000	0.000	0.000	0.000
82	A	93	PHE	0	-0.004	-0.023	17.492	0.359	0.359	0.000	0.000	0.000	0.000
83	A	94	HIS	0	-0.090	-0.054	19.495	0.563	0.563	0.000	0.000	0.000	0.000
84	A	95	ALA	0	-0.009	0.005	15.986	0.112	0.112	0.000	0.000	0.000	0.000
85	A	96	PHE	0	-0.046	-0.039	15.553	-0.298	-0.298	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.861	-0.909	20.399	-10.997	-10.997	0.000	0.000	0.000	0.000
87	A	98	GLU	-1	-0.929	-0.976	23.890	-11.349	-11.349	0.000	0.000	0.000	0.000
88	A	99	ALA	0	-0.027	-0.023	26.889	0.294	0.294	0.000	0.000	0.000	0.000
89	A	100	ASN	0	-0.037	-0.007	24.822	0.261	0.261	0.000	0.000	0.000	0.000
90	A	101	LEU	0	0.018	0.001	23.939	-0.509	-0.509	0.000	0.000	0.000	0.000
91	A	102	PRO	0	0.000	-0.016	23.616	-0.479	-0.479	0.000	0.000	0.000	0.000
92	A	103	GLY	0	0.053	0.033	21.689	-0.369	-0.369	0.000	0.000	0.000	0.000
93	A	104	LEU	0	-0.005	0.007	18.767	-0.692	-0.692	0.000	0.000	0.000	0.000
94	A	105	LEU	0	-0.039	-0.025	18.758	-0.885	-0.885	0.000	0.000	0.000	0.000
95	A	106	ALA	0	-0.023	-0.010	19.003	-0.482	-0.482	0.000	0.000	0.000	0.000
96	A	107	SER	0	-0.018	0.009	15.043	-0.631	-0.631	0.000	0.000	0.000	0.000
97	A	108	ILE	0	-0.036	-0.039	14.615	-0.982	-0.982	0.000	0.000	0.000	0.000
98	A	109	ALA	0	-0.040	-0.030	15.962	-0.275	-0.275	0.000	0.000	0.000	0.000
99	A	110	GLY	0	0.065	0.052	16.352	0.698	0.698	0.000	0.000	0.000	0.000
100	A	111	ASN	0	-0.001	-0.023	13.405	0.577	0.577	0.000	0.000	0.000	0.000
101	A	112	ILE	0	0.002	0.008	10.728	-0.347	-0.347	0.000	0.000	0.000	0.000
102	A	113	PHE	0	-0.027	-0.007	12.902	-0.518	-0.518	0.000	0.000	0.000	0.000
103	A	114	GLY	0	0.000	0.009	15.330	0.716	0.716	0.000	0.000	0.000	0.000
104	A	115	MET	0	-0.090	-0.030	7.443	-0.371	-0.371	0.000	0.000	0.000	0.000
105	A	116	LYS	1	0.996	0.984	9.308	20.278	20.278	0.000	0.000	0.000	0.000
106	A	117	ARG	1	0.880	0.949	5.092	30.532	30.532	0.000	0.000	0.000	0.000
107	A	118	VAL	0	-0.021	-0.006	10.658	-1.383	-1.383	0.000	0.000	0.000	0.000
108	A	119	LYS	1	0.847	0.927	13.199	17.354	17.354	0.000	0.000	0.000	0.000
109	A	120	GLY	0	-0.002	0.005	16.175	1.113	1.113	0.000	0.000	0.000	0.000
110	A	121	LEU	0	0.007	0.000	12.726	-1.157	-1.157	0.000	0.000	0.000	0.000
111	A	122	ARG	1	0.823	0.909	15.982	14.321	14.321	0.000	0.000	0.000	0.000
112	A	123	LEU	0	-0.008	0.007	17.051	-0.756	-0.756	0.000	0.000	0.000	0.000
113	A	124	GLU	-1	-0.785	-0.911	18.860	-12.969	-12.969	0.000	0.000	0.000	0.000
114	A	125	ASP	-1	-0.801	-0.903	19.570	-12.779	-12.779	0.000	0.000	0.000	0.000
115	A	126	LEU	0	0.018	0.004	18.968	-1.021	-1.021	0.000	0.000	0.000	0.000
116	A	127	TYR	0	-0.104	-0.047	19.913	1.070	1.070	0.000	0.000	0.000	0.000
117	A	128	PHE	0	0.066	0.016	21.046	-0.547	-0.547	0.000	0.000	0.000	0.000
118	A	129	PRO	0	0.045	0.022	21.843	0.560	0.560	0.000	0.000	0.000	0.000
119	A	130	GLU	-1	-0.804	-0.892	24.647	-9.925	-9.925	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.863	0.939	25.898	11.617	11.617	0.000	0.000	0.000	0.000
121	A	132	LEU	0	0.077	0.038	22.952	0.130	0.130	0.000	0.000	0.000	0.000
122	A	133	ILE	0	-0.051	-0.017	27.087	0.322	0.322	0.000	0.000	0.000	0.000
123	A	134	ARG	1	0.847	0.890	29.516	9.727	9.727	0.000	0.000	0.000	0.000
124	A	135	GLU	-1	-0.831	-0.897	27.358	-11.227	-11.227	0.000	0.000	0.000	0.000
125	A	136	PHE	0	-0.069	-0.035	27.266	0.013	0.013	0.000	0.000	0.000	0.000
126	A	137	ASP	-1	-0.779	-0.872	32.742	-8.537	-8.537	0.000	0.000	0.000	0.000
127	A	138	GLY	0	-0.025	-0.006	35.197	0.100	0.100	0.000	0.000	0.000	0.000
128	A	139	PRO	0	-0.075	-0.034	36.219	0.159	0.159	0.000	0.000	0.000	0.000
129	A	140	ALA	0	0.039	0.040	39.199	0.056	0.056	0.000	0.000	0.000	0.000
130	A	141	PHE	0	-0.030	-0.011	42.369	0.169	0.169	0.000	0.000	0.000	0.000
131	A	142	GLY	0	0.028	-0.013	41.565	0.001	0.001	0.000	0.000	0.000	0.000
132	A	143	ILE	0	-0.059	-0.025	40.642	0.177	0.177	0.000	0.000	0.000	0.000
133	A	144	GLU	-1	-0.901	-0.941	43.944	-6.852	-6.852	0.000	0.000	0.000	0.000
134	A	145	GLY	0	-0.016	-0.005	45.733	0.189	0.189	0.000	0.000	0.000	0.000
135	A	146	VAL	0	0.026	0.007	45.223	0.171	0.171	0.000	0.000	0.000	0.000
136	A	147	ARG	1	0.762	0.853	46.659	6.861	6.861	0.000	0.000	0.000	0.000
137	A	148	LYS	1	0.904	0.953	49.919	6.537	6.537	0.000	0.000	0.000	0.000
138	A	149	MET	0	-0.042	0.004	48.688	0.126	0.126	0.000	0.000	0.000	0.000
139	A	150	LEU	0	-0.020	-0.017	50.254	0.105	0.105	0.000	0.000	0.000	0.000
140	A	151	GLU	-1	-0.852	-0.909	53.707	-5.427	-5.427	0.000	0.000	0.000	0.000
141	A	152	ILE	0	-0.033	-0.001	51.898	0.066	0.066	0.000	0.000	0.000	0.000
142	A	153	LYS	1	0.928	0.964	51.570	5.867	5.867	0.000	0.000	0.000	0.000
143	A	154	ASP	-1	-0.874	-0.944	50.538	-6.268	-6.268	0.000	0.000	0.000	0.000
144	A	155	ARG	1	0.799	0.854	49.735	5.816	5.816	0.000	0.000	0.000	0.000
145	A	156	PRO	0	0.029	0.014	47.688	-0.049	-0.049	0.000	0.000	0.000	0.000
146	A	157	ILE	0	-0.003	0.022	47.808	0.152	0.152	0.000	0.000	0.000	0.000
147	A	158	TYR	0	0.013	-0.022	48.722	-0.112	-0.112	0.000	0.000	0.000	0.000
148	A	159	GLY	0	0.073	0.020	50.367	0.110	0.110	0.000	0.000	0.000	0.000
149	A	160	VAL	0	-0.035	-0.020	50.697	-0.075	-0.075	0.000	0.000	0.000	0.000
150	A	161	VAL	0	-0.009	0.014	46.790	0.001	0.001	0.000	0.000	0.000	0.000
151	A	162	PRO	0	0.036	0.017	50.252	0.051	0.051	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.908	0.943	48.664	6.320	6.320	0.000	0.000	0.000	0.000
153	A	164	PRO	0	0.021	0.000	51.649	-0.124	-0.124	0.000	0.000	0.000	0.000
154	A	165	LYS	1	0.770	0.913	44.749	6.863	6.863	0.000	0.000	0.000	0.000
155	A	166	VAL	0	-0.002	-0.017	48.262	-0.041	-0.041	0.000	0.000	0.000	0.000
156	A	167	GLY	0	-0.022	-0.012	51.529	0.055	0.055	0.000	0.000	0.000	0.000
157	A	168	TYR	0	-0.016	0.021	52.464	0.051	0.051	0.000	0.000	0.000	0.000
158	A	169	SER	0	0.019	-0.020	56.220	-0.100	-0.100	0.000	0.000	0.000	0.000
159	A	170	PRO	0	0.007	-0.004	57.357	-0.046	-0.046	0.000	0.000	0.000	0.000
160	A	171	GLU	-1	-0.750	-0.862	59.020	-5.071	-5.071	0.000	0.000	0.000	0.000
161	A	172	GLU	-1	-0.973	-0.974	60.272	-5.136	-5.136	0.000	0.000	0.000	0.000
162	A	173	PHE	0	-0.032	-0.034	54.116	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	174	GLU	-1	-0.906	-0.947	58.955	-4.957	-4.957	0.000	0.000	0.000	0.000
164	A	175	LYS	1	0.901	0.945	61.506	4.890	4.890	0.000	0.000	0.000	0.000
165	A	176	LEU	0	-0.013	0.003	56.839	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	177	ALA	0	0.036	-0.005	57.434	-0.031	-0.031	0.000	0.000	0.000	0.000
167	A	178	TYR	0	-0.016	-0.032	58.753	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	179	ASP	-1	-0.888	-0.932	62.090	-4.963	-4.963	0.000	0.000	0.000	0.000
169	A	180	LEU	0	-0.076	-0.051	57.146	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	181	LEU	0	-0.007	0.003	55.417	-0.055	-0.055	0.000	0.000	0.000	0.000
171	A	182	SER	0	0.000	-0.015	59.119	0.014	0.014	0.000	0.000	0.000	0.000
172	A	183	ASN	0	-0.103	-0.047	61.917	0.090	0.090	0.000	0.000	0.000	0.000
173	A	184	GLY	0	0.032	0.016	59.711	-0.033	-0.033	0.000	0.000	0.000	0.000
174	A	185	ALA	0	-0.021	-0.002	54.866	-0.102	-0.102	0.000	0.000	0.000	0.000
175	A	186	ASP	-1	-0.747	-0.832	52.421	-5.965	-5.965	0.000	0.000	0.000	0.000
176	A	187	TYR	0	-0.030	-0.031	47.546	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	188	MET	0	-0.008	0.032	52.514	0.002	0.002	0.000	0.000	0.000	0.000
178	A	189	LYS	1	0.807	0.897	43.516	6.978	6.978	0.000	0.000	0.000	0.000
179	A	190	ASP	-1	-0.695	-0.816	47.563	-6.213	-6.213	0.000	0.000	0.000	0.000
180	A	191	ASP	-1	-0.784	-0.901	45.376	-7.065	-7.065	0.000	0.000	0.000	0.000
181	A	192	GLU	-1	-0.797	-0.904	40.891	-7.242	-7.242	0.000	0.000	0.000	0.000
182	A	193	ASN	0	-0.053	-0.036	42.402	0.038	0.038	0.000	0.000	0.000	0.000
183	A	194	LEU	0	-0.054	-0.011	44.522	0.093	0.093	0.000	0.000	0.000	0.000
184	A	195	THR	0	0.062	0.033	44.081	0.100	0.100	0.000	0.000	0.000	0.000
185	A	196	SER	0	0.057	0.047	47.154	0.132	0.132	0.000	0.000	0.000	0.000
186	A	197	PRO	0	-0.008	0.004	49.706	0.056	0.056	0.000	0.000	0.000	0.000
187	A	198	TRP	0	-0.003	-0.013	51.851	0.086	0.086	0.000	0.000	0.000	0.000
188	A	199	TYR	0	0.013	0.016	51.739	0.044	0.044	0.000	0.000	0.000	0.000
189	A	200	ASN	0	-0.025	-0.034	53.887	0.015	0.015	0.000	0.000	0.000	0.000
190	A	201	ARG	1	0.940	0.991	52.676	5.584	5.584	0.000	0.000	0.000	0.000
191	A	202	PHE	0	0.053	0.009	48.384	0.038	0.038	0.000	0.000	0.000	0.000
192	A	203	GLU	-1	-0.853	-0.936	52.427	-5.882	-5.882	0.000	0.000	0.000	0.000
193	A	204	GLU	-1	-0.885	-0.951	55.340	-5.272	-5.272	0.000	0.000	0.000	0.000
194	A	205	ARG	1	0.741	0.841	49.461	6.174	6.174	0.000	0.000	0.000	0.000
195	A	206	ALA	0	0.026	0.005	53.697	0.022	0.022	0.000	0.000	0.000	0.000
196	A	207	GLU	-1	-0.936	-0.961	55.511	-5.066	-5.066	0.000	0.000	0.000	0.000
197	A	208	ILE	0	-0.025	-0.021	59.190	0.069	0.069	0.000	0.000	0.000	0.000
198	A	209	MET	0	-0.049	-0.022	54.665	0.024	0.024	0.000	0.000	0.000	0.000
199	A	210	ALA	0	0.057	0.030	57.734	0.002	0.002	0.000	0.000	0.000	0.000
200	A	211	LYS	1	0.941	0.973	58.819	4.979	4.979	0.000	0.000	0.000	0.000
201	A	212	ILE	0	-0.047	-0.006	59.845	0.070	0.070	0.000	0.000	0.000	0.000
202	A	213	ILE	0	-0.018	-0.008	55.259	0.023	0.023	0.000	0.000	0.000	0.000
203	A	214	ASP	-1	-0.890	-0.933	59.675	-4.974	-4.974	0.000	0.000	0.000	0.000
204	A	215	LYS	1	0.905	0.962	62.463	4.794	4.794	0.000	0.000	0.000	0.000
205	A	216	VAL	0	0.013	-0.004	61.075	0.053	0.053	0.000	0.000	0.000	0.000
206	A	217	GLU	-1	-0.826	-0.886	57.867	-5.546	-5.546	0.000	0.000	0.000	0.000
207	A	218	ASN	0	-0.082	-0.043	62.430	0.091	0.091	0.000	0.000	0.000	0.000
208	A	219	GLU	-1	-0.891	-0.925	66.121	-4.705	-4.705	0.000	0.000	0.000	0.000
209	A	220	THR	0	-0.054	-0.056	62.795	0.007	0.007	0.000	0.000	0.000	0.000
210	A	221	GLY	0	-0.013	0.012	64.336	0.003	0.003	0.000	0.000	0.000	0.000
211	A	222	GLU	-1	-0.824	-0.888	59.198	-5.545	-5.545	0.000	0.000	0.000	0.000
212	A	223	LYS	1	0.865	0.925	56.548	5.501	5.501	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.774	0.886	55.705	5.466	5.466	0.000	0.000	0.000	0.000
214	A	225	THR	0	-0.010	-0.039	50.527	0.007	0.007	0.000	0.000	0.000	0.000
215	A	226	TRP	0	0.005	-0.017	51.159	0.063	0.063	0.000	0.000	0.000	0.000
216	A	227	PHE	0	-0.037	-0.016	45.986	-0.088	-0.088	0.000	0.000	0.000	0.000
217	A	228	ALA	0	0.076	0.042	47.687	-0.048	-0.048	0.000	0.000	0.000	0.000
218	A	229	ASN	0	-0.088	-0.064	43.112	-0.216	-0.216	0.000	0.000	0.000	0.000
219	A	230	ILE	0	0.039	0.023	42.279	0.107	0.107	0.000	0.000	0.000	0.000
220	A	231	THR	0	-0.063	-0.045	39.714	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	232	ALA	0	-0.045	-0.039	41.459	0.184	0.184	0.000	0.000	0.000	0.000
222	A	233	ASP	-1	-0.868	-0.927	39.994	-7.583	-7.583	0.000	0.000	0.000	0.000
223	A	234	LEU	0	-0.017	-0.024	38.014	0.063	0.063	0.000	0.000	0.000	0.000
224	A	235	LEU	0	0.046	0.036	40.930	0.045	0.045	0.000	0.000	0.000	0.000
225	A	236	GLU	-1	-0.865	-0.938	44.528	-6.436	-6.436	0.000	0.000	0.000	0.000
226	A	237	MET	0	-0.084	-0.031	38.612	0.013	0.013	0.000	0.000	0.000	0.000
227	A	238	GLU	-1	-0.831	-0.900	43.030	-6.988	-6.988	0.000	0.000	0.000	0.000
228	A	239	GLN	0	0.000	-0.012	45.619	0.073	0.073	0.000	0.000	0.000	0.000
229	A	240	ARG	1	0.856	0.937	46.015	6.673	6.673	0.000	0.000	0.000	0.000
230	A	241	LEU	0	-0.013	-0.010	43.202	0.051	0.051	0.000	0.000	0.000	0.000
231	A	242	GLU	-1	-0.892	-0.936	47.864	-5.961	-5.961	0.000	0.000	0.000	0.000
232	A	243	VAL	0	-0.006	-0.007	50.904	0.109	0.109	0.000	0.000	0.000	0.000
233	A	244	LEU	0	-0.057	-0.041	48.279	0.088	0.088	0.000	0.000	0.000	0.000
234	A	245	ALA	0	-0.007	0.006	51.022	0.061	0.061	0.000	0.000	0.000	0.000
235	A	246	ASP	-1	-0.919	-0.954	52.880	-5.550	-5.550	0.000	0.000	0.000	0.000
236	A	247	LEU	0	-0.091	-0.048	55.686	0.130	0.130	0.000	0.000	0.000	0.000
237	A	248	GLY	0	-0.013	0.009	55.839	0.062	0.062	0.000	0.000	0.000	0.000
238	A	249	LEU	0	-0.090	-0.042	52.274	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	250	LYS	1	0.897	0.935	51.400	5.730	5.730	0.000	0.000	0.000	0.000
240	A	251	HIS	0	-0.019	-0.004	45.940	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	252	ALA	0	0.071	0.049	44.738	0.106	0.106	0.000	0.000	0.000	0.000
242	A	253	MET	0	-0.105	-0.042	41.861	-0.157	-0.157	0.000	0.000	0.000	0.000
243	A	254	VAL	0	0.066	0.031	37.677	0.060	0.060	0.000	0.000	0.000	0.000
244	A	255	ASP	-1	-0.819	-0.900	37.465	-7.893	-7.893	0.000	0.000	0.000	0.000
245	A	256	VAL	0	-0.003	0.005	33.499	-0.150	-0.150	0.000	0.000	0.000	0.000
246	A	257	VAL	0	-0.059	-0.033	29.982	-0.245	-0.245	0.000	0.000	0.000	0.000
247	A	258	ILE	0	-0.046	-0.022	31.434	-0.199	-0.199	0.000	0.000	0.000	0.000
248	A	259	THR	0	-0.007	-0.002	33.911	0.055	0.055	0.000	0.000	0.000	0.000
249	A	260	GLY	0	0.012	0.017	30.428	-0.048	-0.048	0.000	0.000	0.000	0.000
250	A	261	TRP	0	0.004	-0.033	25.858	0.222	0.222	0.000	0.000	0.000	0.000
251	A	262	GLY	0	-0.013	0.000	29.618	0.058	0.058	0.000	0.000	0.000	0.000
252	A	263	ALA	0	0.052	0.033	30.900	0.146	0.146	0.000	0.000	0.000	0.000
253	A	264	LEU	0	-0.018	-0.008	31.789	0.156	0.156	0.000	0.000	0.000	0.000
254	A	265	ARG	1	0.825	0.917	32.348	9.230	9.230	0.000	0.000	0.000	0.000
255	A	266	TYR	0	-0.019	-0.024	34.388	0.067	0.067	0.000	0.000	0.000	0.000
256	A	267	ILE	0	0.030	0.007	37.382	0.176	0.176	0.000	0.000	0.000	0.000
257	A	268	ARG	1	0.783	0.886	36.405	8.432	8.432	0.000	0.000	0.000	0.000
258	A	269	ASP	-1	-0.868	-0.946	37.452	-8.211	-8.211	0.000	0.000	0.000	0.000
259	A	270	LEU	0	0.041	0.021	40.240	0.161	0.161	0.000	0.000	0.000	0.000
260	A	271	ALA	0	-0.038	-0.032	42.226	0.183	0.183	0.000	0.000	0.000	0.000
261	A	272	ALA	0	-0.067	-0.036	42.286	0.103	0.103	0.000	0.000	0.000	0.000
262	A	273	ASP	-1	-0.949	-0.953	44.185	-6.680	-6.680	0.000	0.000	0.000	0.000
263	A	274	TYR	0	-0.009	-0.004	46.461	0.148	0.148	0.000	0.000	0.000	0.000
264	A	275	GLY	0	-0.019	-0.013	47.677	-0.087	-0.087	0.000	0.000	0.000	0.000
265	A	276	LEU	0	-0.078	-0.030	46.485	0.048	0.048	0.000	0.000	0.000	0.000
266	A	277	ALA	0	-0.015	-0.002	44.675	-0.177	-0.177	0.000	0.000	0.000	0.000
267	A	278	ILE	0	-0.006	-0.005	39.310	0.027	0.027	0.000	0.000	0.000	0.000
268	A	279	HIS	0	-0.023	-0.026	41.156	-0.120	-0.120	0.000	0.000	0.000	0.000
269	A	280	GLY	0	0.038	0.011	37.434	0.008	0.008	0.000	0.000	0.000	0.000
270	A	281	HIS	0	-0.062	-0.042	38.357	-0.208	-0.208	0.000	0.000	0.000	0.000
271	A	282	ARG	1	0.861	0.919	33.266	8.997	8.997	0.000	0.000	0.000	0.000
272	A	283	ALA	0	0.063	0.028	34.438	-0.201	-0.201	0.000	0.000	0.000	0.000
273	A	284	MET	0	0.041	0.012	30.136	-0.093	-0.093	0.000	0.000	0.000	0.000
274	A	285	HIS	0	0.036	0.014	30.296	0.019	0.019	0.000	0.000	0.000	0.000
275	A	286	ALA	0	-0.054	-0.008	29.450	-0.377	-0.377	0.000	0.000	0.000	0.000
276	A	287	ALA	0	-0.011	-0.005	29.094	-0.129	-0.129	0.000	0.000	0.000	0.000
277	A	288	PHE	0	0.030	0.009	24.281	-0.272	-0.272	0.000	0.000	0.000	0.000
278	A	289	THR	0	0.007	-0.007	24.710	-0.296	-0.296	0.000	0.000	0.000	0.000
279	A	290	ARG	1	0.903	0.963	27.015	9.458	9.458	0.000	0.000	0.000	0.000
280	A	291	ASN	0	0.028	0.017	23.574	0.057	0.057	0.000	0.000	0.000	0.000
281	A	292	PRO	0	0.048	0.017	24.049	-0.338	-0.338	0.000	0.000	0.000	0.000
282	A	293	TYR	0	-0.048	-0.044	20.153	-0.322	-0.322	0.000	0.000	0.000	0.000
283	A	294	HIS	0	-0.016	-0.004	17.452	-1.014	-1.014	0.000	0.000	0.000	0.000
284	A	295	GLY	0	0.014	0.024	19.665	0.729	0.729	0.000	0.000	0.000	0.000
285	A	296	ILE	0	-0.005	-0.010	20.264	-0.729	-0.729	0.000	0.000	0.000	0.000
286	A	297	SER	0	-0.001	0.006	22.613	0.904	0.904	0.000	0.000	0.000	0.000
287	A	298	MET	0	-0.013	-0.025	24.738	0.115	0.115	0.000	0.000	0.000	0.000
288	A	299	PHE	0	0.028	0.033	24.746	0.280	0.280	0.000	0.000	0.000	0.000
289	A	300	VAL	0	0.033	0.016	22.108	0.163	0.163	0.000	0.000	0.000	0.000
290	A	301	LEU	0	-0.024	-0.013	25.315	0.215	0.215	0.000	0.000	0.000	0.000
291	A	302	ALA	0	0.000	-0.002	28.034	0.289	0.289	0.000	0.000	0.000	0.000
292	A	303	LYS	1	0.832	0.923	23.766	13.266	13.266	0.000	0.000	0.000	0.000
293	A	304	LEU	0	0.003	-0.002	24.117	0.127	0.127	0.000	0.000	0.000	0.000
294	A	305	TYR	0	0.035	-0.004	28.461	0.215	0.215	0.000	0.000	0.000	0.000
295	A	306	ARG	1	0.788	0.903	31.681	9.681	9.681	0.000	0.000	0.000	0.000
296	A	307	LEU	0	-0.018	-0.013	27.754	0.216	0.216	0.000	0.000	0.000	0.000
297	A	308	ILE	0	-0.018	-0.014	30.049	0.171	0.171	0.000	0.000	0.000	0.000
298	A	309	GLY	0	0.027	0.012	33.032	0.206	0.206	0.000	0.000	0.000	0.000
299	A	310	ILE	0	-0.040	-0.018	34.569	0.218	0.218	0.000	0.000	0.000	0.000
300	A	311	ASP	-1	-0.728	-0.853	37.589	-7.693	-7.693	0.000	0.000	0.000	0.000
301	A	312	GLN	0	-0.016	-0.010	40.378	0.120	0.120	0.000	0.000	0.000	0.000
302	A	313	LEU	0	0.014	0.021	33.117	-0.084	-0.084	0.000	0.000	0.000	0.000
303	A	314	HIS	0	-0.002	0.010	37.491	0.171	0.171	0.000	0.000	0.000	0.000
304	A	315	VAL	0	0.019	0.011	34.800	-0.299	-0.299	0.000	0.000	0.000	0.000
305	A	316	GLY	0	-0.034	-0.007	35.558	-0.235	-0.235	0.000	0.000	0.000	0.000
306	A	317	THR	0	-0.004	0.002	38.242	-0.016	-0.016	0.000	0.000	0.000	0.000
307	A	318	ALA	0	0.001	-0.017	37.200	-0.204	-0.204	0.000	0.000	0.000	0.000
308	A	319	GLY	0	0.060	0.041	39.208	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	320	ALA	0	0.031	0.003	41.422	-0.147	-0.147	0.000	0.000	0.000	0.000
310	A	321	GLY	0	0.056	0.029	42.072	-0.097	-0.097	0.000	0.000	0.000	0.000
311	A	322	LYS	1	0.741	0.881	36.267	8.712	8.712	0.000	0.000	0.000	0.000
312	A	323	LEU	0	0.020	0.000	37.152	-0.048	-0.048	0.000	0.000	0.000	0.000
313	A	324	GLU	-1	-0.798	-0.905	33.779	-8.936	-8.936	0.000	0.000	0.000	0.000
314	A	325	GLY	0	0.021	0.024	30.377	-0.084	-0.084	0.000	0.000	0.000	0.000
315	A	326	GLY	0	0.035	0.014	31.293	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	327	LYS	1	0.792	0.907	32.888	8.437	8.437	0.000	0.000	0.000	0.000
317	A	328	TRP	0	0.067	0.028	26.124	-0.032	-0.032	0.000	0.000	0.000	0.000
318	A	329	ASP	-1	-0.855	-0.936	28.263	-11.200	-11.200	0.000	0.000	0.000	0.000
319	A	330	VAL	0	-0.100	-0.049	30.698	-0.074	-0.074	0.000	0.000	0.000	0.000
320	A	331	ILE	0	0.016	0.016	33.779	0.111	0.111	0.000	0.000	0.000	0.000
321	A	332	GLN	0	-0.014	-0.013	28.015	0.366	0.366	0.000	0.000	0.000	0.000
322	A	333	ASN	0	-0.023	-0.030	29.752	-0.332	-0.332	0.000	0.000	0.000	0.000
323	A	334	ALA	0	0.005	-0.010	31.670	0.066	0.066	0.000	0.000	0.000	0.000
324	A	335	ARG	1	0.788	0.902	30.657	10.237	10.237	0.000	0.000	0.000	0.000
325	A	336	ILE	0	-0.021	0.005	27.994	0.159	0.159	0.000	0.000	0.000	0.000
326	A	337	LEU	0	-0.019	0.007	31.468	0.065	0.065	0.000	0.000	0.000	0.000
327	A	338	ARG	1	0.811	0.887	34.358	8.446	8.446	0.000	0.000	0.000	0.000
328	A	339	GLU	-1	-0.804	-0.898	33.038	-9.445	-9.445	0.000	0.000	0.000	0.000
329	A	340	SER	0	0.044	0.023	33.849	-0.240	-0.240	0.000	0.000	0.000	0.000
330	A	341	HIS	0	-0.111	-0.091	29.407	0.028	0.028	0.000	0.000	0.000	0.000
331	A	342	TYR	0	0.008	0.023	26.217	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	343	LYS	1	0.882	0.923	28.465	10.248	10.248	0.000	0.000	0.000	0.000
333	A	344	PRO	0	0.011	0.019	24.472	0.371	0.371	0.000	0.000	0.000	0.000
334	A	345	ASP	-1	-0.760	-0.860	27.460	-10.275	-10.275	0.000	0.000	0.000	0.000
335	A	346	GLU	-1	-0.896	-0.952	26.710	-10.966	-10.966	0.000	0.000	0.000	0.000
336	A	347	ASN	0	-0.085	-0.045	25.684	-0.505	-0.505	0.000	0.000	0.000	0.000
337	A	348	ASP	-1	-0.801	-0.905	24.312	-12.957	-12.957	0.000	0.000	0.000	0.000
338	A	349	VAL	0	-0.005	-0.003	18.579	-0.390	-0.390	0.000	0.000	0.000	0.000
339	A	350	PHE	0	-0.029	-0.014	19.453	-1.018	-1.018	0.000	0.000	0.000	0.000
340	A	351	HIS	1	0.816	0.914	20.734	12.528	12.528	0.000	0.000	0.000	0.000
341	A	352	LEU	0	0.020	0.009	18.077	-0.171	-0.171	0.000	0.000	0.000	0.000
342	A	353	GLU	-1	-0.867	-0.923	22.524	-10.990	-10.990	0.000	0.000	0.000	0.000
343	A	354	GLN	0	-0.011	-0.008	24.694	-0.813	-0.813	0.000	0.000	0.000	0.000
344	A	355	LYS	1	0.919	0.973	26.957	10.330	10.330	0.000	0.000	0.000	0.000
345	A	356	PHE	0	0.061	0.011	29.345	-0.305	-0.305	0.000	0.000	0.000	0.000
346	A	357	TYR	0	-0.091	-0.067	29.511	0.015	0.015	0.000	0.000	0.000	0.000
347	A	358	SER	0	0.032	0.016	34.478	0.126	0.126	0.000	0.000	0.000	0.000
348	A	359	ILE	0	-0.036	0.015	32.560	0.193	0.193	0.000	0.000	0.000	0.000
349	A	360	LYS	1	0.885	0.934	35.901	7.282	7.282	0.000	0.000	0.000	0.000
350	A	361	ALA	0	0.015	0.015	37.114	-0.228	-0.228	0.000	0.000	0.000	0.000
351	A	362	ALA	0	0.037	0.013	36.865	0.220	0.220	0.000	0.000	0.000	0.000
352	A	363	PHE	0	0.042	0.006	38.653	-0.116	-0.116	0.000	0.000	0.000	0.000
353	A	364	PRO	0	-0.028	-0.003	37.786	-0.077	-0.077	0.000	0.000	0.000	0.000
354	A	365	THR	0	0.001	0.008	39.331	0.282	0.282	0.000	0.000	0.000	0.000
355	A	366	SER	0	-0.008	-0.002	40.042	-0.244	-0.244	0.000	0.000	0.000	0.000
356	A	367	SER	0	0.036	-0.006	41.739	0.263	0.263	0.000	0.000	0.000	0.000
357	A	368	GLY	0	0.002	-0.007	41.688	-0.222	-0.222	0.000	0.000	0.000	0.000
358	A	369	GLY	0	-0.021	-0.010	43.627	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	370	LEU	0	0.009	0.018	44.464	0.043	0.043	0.000	0.000	0.000	0.000
360	A	371	HIS	0	0.035	0.008	48.505	0.139	0.139	0.000	0.000	0.000	0.000
361	A	372	PRO	0	0.038	0.004	51.778	-0.097	-0.097	0.000	0.000	0.000	0.000
362	A	373	GLY	0	0.047	0.034	53.486	0.017	0.017	0.000	0.000	0.000	0.000
363	A	374	ASN	0	-0.065	-0.038	46.900	-0.122	-0.122	0.000	0.000	0.000	0.000
364	A	375	ILE	0	-0.030	-0.012	47.794	-0.158	-0.158	0.000	0.000	0.000	0.000
365	A	376	GLN	0	0.026	0.019	47.584	-0.028	-0.028	0.000	0.000	0.000	0.000
366	A	377	PRO	0	0.058	0.023	44.999	-0.154	-0.154	0.000	0.000	0.000	0.000
367	A	378	VAL	0	-0.019	-0.008	42.532	-0.229	-0.229	0.000	0.000	0.000	0.000
368	A	379	ILE	0	-0.001	-0.015	43.231	-0.159	-0.159	0.000	0.000	0.000	0.000
369	A	380	GLU	-1	-0.898	-0.924	45.217	-6.773	-6.773	0.000	0.000	0.000	0.000
370	A	381	ALA	0	-0.035	-0.015	40.019	-0.125	-0.125	0.000	0.000	0.000	0.000
371	A	382	LEU	0	-0.036	-0.020	37.573	-0.245	-0.245	0.000	0.000	0.000	0.000
372	A	383	GLY	0	0.049	0.038	40.729	-0.104	-0.104	0.000	0.000	0.000	0.000
373	A	384	THR	0	0.048	-0.001	43.601	-0.048	-0.048	0.000	0.000	0.000	0.000
374	A	385	ASP	-1	-0.856	-0.897	42.815	-7.105	-7.105	0.000	0.000	0.000	0.000
375	A	386	ILE	0	-0.056	-0.036	41.213	-0.270	-0.270	0.000	0.000	0.000	0.000
376	A	387	VAL	0	0.015	0.011	43.411	0.199	0.199	0.000	0.000	0.000	0.000
377	A	388	LEU	0	0.010	0.001	44.335	-0.176	-0.176	0.000	0.000	0.000	0.000
378	A	389	GLN	0	0.058	0.039	45.483	0.225	0.225	0.000	0.000	0.000	0.000
379	A	390	LEU	0	-0.033	-0.004	47.515	-0.080	-0.080	0.000	0.000	0.000	0.000
380	A	391	GLY	0	0.046	0.037	49.389	0.127	0.127	0.000	0.000	0.000	0.000
381	A	392	GLY	0	-0.019	-0.021	50.797	0.128	0.128	0.000	0.000	0.000	0.000
382	A	393	GLY	0	0.017	0.003	52.040	0.116	0.116	0.000	0.000	0.000	0.000
383	A	394	THR	0	0.017	0.006	53.505	0.083	0.083	0.000	0.000	0.000	0.000
384	A	395	LEU	0	-0.003	-0.025	53.866	0.111	0.111	0.000	0.000	0.000	0.000
385	A	396	GLY	0	-0.015	0.006	56.403	0.090	0.090	0.000	0.000	0.000	0.000
386	A	397	HIS	0	-0.023	-0.004	57.838	0.022	0.022	0.000	0.000	0.000	0.000
387	A	398	PRO	0	-0.045	-0.021	60.190	0.038	0.038	0.000	0.000	0.000	0.000
388	A	399	ASP	-1	-0.825	-0.906	63.568	-4.835	-4.835	0.000	0.000	0.000	0.000
389	A	400	GLY	0	0.025	0.019	63.096	0.051	0.051	0.000	0.000	0.000	0.000
390	A	401	PRO	0	-0.003	-0.017	59.317	-0.031	-0.031	0.000	0.000	0.000	0.000
391	A	402	ALA	0	0.075	0.054	60.547	-0.061	-0.061	0.000	0.000	0.000	0.000
392	A	403	ALA	0	-0.034	-0.014	63.199	0.015	0.015	0.000	0.000	0.000	0.000
393	A	404	GLY	0	0.022	-0.001	59.142	-0.048	-0.048	0.000	0.000	0.000	0.000
394	A	405	ALA	0	0.002	0.007	57.696	-0.082	-0.082	0.000	0.000	0.000	0.000
395	A	406	ARG	1	0.911	0.948	58.431	4.935	4.935	0.000	0.000	0.000	0.000
396	A	407	ALA	0	-0.029	-0.010	59.078	-0.011	-0.011	0.000	0.000	0.000	0.000
397	A	408	VAL	0	-0.029	-0.020	53.351	-0.061	-0.061	0.000	0.000	0.000	0.000
398	A	409	ARG	1	0.783	0.877	55.604	5.508	5.508	0.000	0.000	0.000	0.000
399	A	410	GLN	0	-0.003	-0.024	57.387	-0.023	-0.023	0.000	0.000	0.000	0.000
400	A	411	ALA	0	0.013	0.005	54.932	0.004	0.004	0.000	0.000	0.000	0.000
401	A	412	ILE	0	-0.036	-0.017	51.143	-0.082	-0.082	0.000	0.000	0.000	0.000
402	A	413	ASP	-1	-0.854	-0.946	54.446	-5.612	-5.612	0.000	0.000	0.000	0.000
403	A	414	ALA	0	-0.035	-0.007	57.307	0.038	0.038	0.000	0.000	0.000	0.000
404	A	415	ILE	0	0.012	0.021	50.317	-0.008	-0.008	0.000	0.000	0.000	0.000
405	A	416	MET	0	-0.043	-0.008	50.653	-0.127	-0.127	0.000	0.000	0.000	0.000
406	A	417	GLN	0	-0.090	-0.057	54.054	0.089	0.089	0.000	0.000	0.000	0.000
407	A	418	GLY	0	-0.010	0.003	54.311	0.072	0.072	0.000	0.000	0.000	0.000
408	A	419	ILE	0	-0.044	-0.013	55.315	0.024	0.024	0.000	0.000	0.000	0.000
409	A	420	PRO	0	0.028	0.016	56.805	-0.057	-0.057	0.000	0.000	0.000	0.000
410	A	421	LEU	0	0.044	0.006	53.796	0.104	0.104	0.000	0.000	0.000	0.000
411	A	422	ASP	-1	-0.882	-0.946	58.101	-5.455	-5.455	0.000	0.000	0.000	0.000
412	A	423	GLU	-1	-0.957	-0.982	61.010	-4.878	-4.878	0.000	0.000	0.000	0.000
413	A	424	TYR	0	-0.013	-0.008	60.349	0.100	0.100	0.000	0.000	0.000	0.000
414	A	425	ALA	0	0.037	0.037	61.827	0.050	0.050	0.000	0.000	0.000	0.000
415	A	426	LYS	1	0.994	0.999	63.268	4.694	4.694	0.000	0.000	0.000	0.000
416	A	427	THR	0	-0.101	-0.069	66.178	-0.018	-0.018	0.000	0.000	0.000	0.000
417	A	428	HIS	1	0.856	0.939	63.756	5.057	5.057	0.000	0.000	0.000	0.000
418	A	429	LYS	1	1.016	1.011	64.643	4.489	4.489	0.000	0.000	0.000	0.000
419	A	430	GLU	-1	-0.783	-0.869	62.781	-4.932	-4.932	0.000	0.000	0.000	0.000
420	A	431	LEU	0	0.061	0.035	57.877	-0.067	-0.067	0.000	0.000	0.000	0.000
421	A	432	ALA	0	-0.009	-0.004	60.912	-0.060	-0.060	0.000	0.000	0.000	0.000
422	A	433	ARG	1	0.756	0.851	62.968	4.872	4.872	0.000	0.000	0.000	0.000
423	A	434	ALA	0	-0.041	-0.033	58.187	-0.043	-0.043	0.000	0.000	0.000	0.000
424	A	435	LEU	0	-0.074	-0.036	56.566	-0.085	-0.085	0.000	0.000	0.000	0.000
425	A	436	GLU	-1	-0.832	-0.887	59.457	-4.969	-4.969	0.000	0.000	0.000	0.000
426	A	437	LYS	1	0.847	0.939	57.870	5.528	5.528	0.000	0.000	0.000	0.000
427	A	438	TRP	0	-0.035	-0.028	54.131	-0.020	-0.020	0.000	0.000	0.000	0.000
428	A	439	GLY	0	0.007	0.014	54.249	-0.137	-0.137	0.000	0.000	0.000	0.000
429	A	440	HIS	0	-0.014	-0.029	52.020	0.127	0.127	0.000	0.000	0.000	0.000
430	A	441	VAL	0	0.021	0.013	52.940	-0.141	-0.141	0.000	0.000	0.000	0.000
431	A	442	THR	0	-0.083	-0.033	48.080	-0.045	-0.045	0.000	0.000	0.000	0.000
432	A	443	PRO	-1	-0.899	-0.943	48.582	-6.678	-6.678	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:12:TYR)