FMO DATABASE

FMODB ID: 1944Z

Calculation Name: 1PGJ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1PGJ

Chain ID: A

ChEMBL ID:

UniProt ID: P31072

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	478
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8442480.055573
FMO2-HF: Nuclear repulsion	8257212.579373
FMO2-HF: Total energy	-185267.4762
FMO2-MP2: Total energy	-185797.849145

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:1:SER)

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

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.
24.36	30.799	4.817	-5.578	-5.679	-0.051

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.833 / q_NPA : 0.908

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	3	ASP	-1	-0.797	-0.888	3.522	-43.685	-42.217	0.005	-0.680	-0.794	-0.001
65	A	65	SER	0	-0.064	-0.028	3.727	-7.716	-7.361	0.001	-0.117	-0.239	0.000
66	A	66	LEU	0	-0.024	-0.003	2.200	-29.131	-26.448	4.125	-3.856	-2.952	-0.040
67	A	67	LYS	1	0.824	0.901	2.405	34.536	36.445	0.624	-0.972	-1.561	-0.009
68	A	68	LYS	1	0.885	0.952	3.308	31.819	31.843	0.062	0.047	-0.133	-0.001
4	A	4	VAL	0	0.010	-0.001	5.893	3.386	3.386	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.023	0.017	8.461	-2.462	-2.462	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.035	-0.015	10.249	2.187	2.187	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.041	0.014	13.699	-0.269	-0.269	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.031	0.007	16.066	1.037	1.037	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.019	0.005	17.151	0.116	0.116	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.023	-0.016	20.433	0.783	0.783	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.035	0.005	23.022	-0.385	-0.385	0.000	0.000	0.000	0.000
12	A	12	MET	0	0.001	0.019	23.134	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.048	0.021	19.411	-0.389	-0.389	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.024	0.011	18.284	-0.956	-0.956	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.026	-0.006	19.130	-0.671	-0.671	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.033	0.019	17.249	-0.195	-0.195	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.017	-0.006	14.714	-0.786	-0.786	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.014	-0.007	15.249	-1.092	-1.092	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.040	-0.001	17.367	-0.663	-0.663	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.017	-0.005	12.528	-0.232	-0.232	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.003	0.001	12.772	-0.978	-0.978	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.817	-0.887	13.763	-15.519	-15.519	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.776	0.886	15.989	16.189	16.189	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.024	0.019	13.429	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.030	-0.008	9.832	-2.266	-2.266	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.939	0.958	4.895	48.082	48.082	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.012	-0.005	7.390	-2.578	-2.578	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.004	0.021	6.628	0.235	0.235	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.038	-0.018	8.424	2.650	2.650	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.064	0.030	12.144	-0.048	-0.048	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.002	-0.019	14.455	1.180	1.180	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.937	0.964	18.283	13.148	13.148	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.026	0.018	21.085	0.051	0.051	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.041	0.025	15.458	-0.159	-0.159	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.052	0.019	19.840	-0.475	-0.475	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.923	0.959	21.660	12.902	12.902	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.024	0.001	16.277	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.869	-0.909	18.211	-16.995	-16.995	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.984	-0.988	19.979	-12.418	-12.418	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.008	-0.009	15.297	0.135	0.135	0.000	0.000	0.000	0.000
41	A	41	MET	0	0.017	0.007	12.791	-0.264	-0.264	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.948	0.976	17.780	12.492	12.492	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.036	-0.021	21.065	0.291	0.291	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.026	-0.027	18.074	0.370	0.370	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.005	0.014	17.613	-0.671	-0.671	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.023	-0.009	18.441	-0.476	-0.476	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.009	0.018	17.572	0.423	0.423	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.017	-0.007	17.515	-0.851	-0.851	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.027	0.023	14.225	-0.525	-0.525	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.030	0.015	13.134	-1.968	-1.968	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.010	0.008	10.961	-0.995	-0.995	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.104	-0.061	8.649	-5.995	-5.995	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.011	0.009	9.039	-2.464	-2.464	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.910	0.947	5.391	40.494	40.494	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.040	0.010	9.420	-0.609	-0.609	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.037	-0.018	6.286	-2.386	-2.386	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.810	-0.925	12.014	-22.301	-22.301	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.046	-0.021	13.375	1.035	1.035	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.016	0.001	12.550	-1.399	-1.399	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.815	-0.925	12.067	-20.494	-20.494	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.014	0.019	9.704	-2.164	-2.164	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.002	-0.003	7.858	-4.613	-4.613	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.018	0.010	7.436	-4.212	-4.212	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.020	0.001	7.217	-2.500	-2.500	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.018	-0.013	6.944	-0.296	-0.296	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.780	0.868	6.930	29.616	29.616	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.869	0.940	8.495	30.411	30.411	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.008	0.010	10.187	-1.647	-1.647	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.006	0.002	12.658	1.614	1.614	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.034	0.014	15.593	-0.173	-0.173	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.006	0.021	17.292	0.762	0.762	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.047	-0.026	20.074	0.567	0.567	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.017	-0.018	22.546	0.233	0.233	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.043	-0.020	26.047	0.365	0.365	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.086	0.050	28.161	0.058	0.058	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.060	0.026	28.000	-0.304	-0.304	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.016	-0.002	25.514	-0.249	-0.249	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.018	0.020	23.160	-0.389	-0.389	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.693	-0.815	23.203	-11.934	-11.934	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.010	0.004	24.152	-0.462	-0.462	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.020	-0.036	18.855	-0.510	-0.510	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.024	0.009	19.422	-0.890	-0.890	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.832	-0.896	20.256	-13.083	-13.083	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.067	-0.027	18.510	-0.567	-0.567	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.018	-0.003	14.098	-0.668	-0.668	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.816	0.893	16.257	12.157	12.157	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.904	0.962	18.720	15.676	15.676	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.014	-0.006	13.589	-0.065	-0.065	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.010	-0.008	11.013	-2.151	-2.151	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.778	-0.871	10.967	-23.567	-23.567	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.876	0.944	13.680	19.669	19.669	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.014	-0.003	14.565	-0.809	-0.809	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.769	-0.872	10.537	-26.641	-26.641	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.021	-0.010	12.149	1.606	1.606	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.027	-0.010	13.325	-1.118	-1.118	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.018	0.003	15.298	0.902	0.902	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.780	-0.879	17.778	-13.481	-13.481	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.037	-0.043	19.333	0.338	0.338	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.030	-0.011	22.141	0.465	0.465	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.058	-0.032	24.602	0.399	0.399	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.048	0.030	27.608	0.405	0.405	0.000	0.000	0.000	0.000
106	A	106	HIS	0	0.095	0.035	29.531	-0.321	-0.321	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.017	-0.007	30.160	-0.414	-0.414	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.887	0.933	30.688	7.933	7.933	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.847	-0.908	29.055	-10.013	-10.013	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.041	-0.036	25.073	-0.405	-0.405	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.006	0.009	26.641	-0.300	-0.300	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.801	0.872	27.977	10.464	10.464	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.764	0.854	24.022	11.799	11.799	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.015	0.001	23.711	-0.409	-0.409	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.023	0.014	24.623	-0.132	-0.132	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.031	-0.012	25.723	-0.293	-0.293	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.032	-0.014	20.120	-0.205	-0.205	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.860	-0.913	21.813	-12.850	-12.850	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.017	-0.001	23.149	-0.096	-0.096	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.033	-0.007	22.231	0.146	0.146	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.008	0.003	20.309	-0.550	-0.550	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.069	-0.033	15.879	-1.106	-1.106	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.906	0.945	14.380	18.581	18.581	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.040	0.014	17.334	-0.803	-0.803	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.031	-0.016	18.206	0.339	0.339	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.040	0.028	20.608	-0.274	-0.274	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.031	-0.026	18.002	0.227	0.227	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.010	0.012	22.681	-0.142	-0.142	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.026	0.009	20.677	-0.243	-0.243	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.070	-0.058	24.986	0.429	0.429	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.130	0.048	27.411	-0.262	-0.262	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.052	-0.015	28.521	0.119	0.119	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.931	-0.971	26.628	-11.519	-11.519	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.813	-0.903	26.169	-10.646	-10.646	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.030	0.020	26.768	-0.286	-0.286	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.023	-0.022	22.613	-0.444	-0.444	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.836	0.898	21.686	13.901	13.901	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.831	0.910	22.656	10.390	10.390	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.027	0.017	23.460	-0.248	-0.248	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.086	-0.015	22.544	0.646	0.646	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.028	0.023	25.061	-0.105	-0.105	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.016	-0.030	19.661	-0.241	-0.241	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.001	-0.017	24.220	0.226	0.226	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.006	0.001	21.473	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.047	0.038	23.616	0.584	0.584	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.015	0.009	23.046	-0.456	-0.456	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.004	-0.014	20.900	0.463	0.463	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.025	0.002	21.405	-0.623	-0.623	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.011	0.000	19.338	-0.476	-0.476	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.015	-0.009	16.197	-0.827	-0.827	0.000	0.000	0.000	0.000
151	A	151	TRP	0	0.040	0.014	16.828	-1.028	-1.028	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.812	-0.927	17.789	-15.248	-15.248	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.880	-0.924	11.824	-23.623	-23.623	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.043	-0.027	12.844	-1.626	-1.626	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.791	0.884	14.544	13.528	13.528	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.019	0.004	13.662	0.339	0.339	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.036	-0.006	10.450	-0.200	-0.200	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.004	-0.006	14.421	0.653	0.653	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.814	-0.887	17.933	-13.491	-13.491	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.002	0.014	16.668	0.717	0.717	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.002	-0.012	17.256	0.607	0.607	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.005	0.008	19.240	0.522	0.522	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.014	0.012	22.605	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.800	0.886	22.063	13.487	13.487	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.000	0.008	27.934	0.249	0.249	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.919	-0.970	31.539	-8.864	-8.864	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.752	-0.846	32.462	-9.507	-9.507	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.009	-0.003	29.715	-0.110	-0.110	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.817	0.905	27.846	8.963	8.963	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.026	0.014	23.686	0.102	0.102	0.000	0.000	0.000	0.000
171	A	171	CYS	0	-0.044	-0.002	25.669	0.403	0.403	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.023	-0.032	21.406	-0.262	-0.262	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.015	0.012	24.707	0.029	0.029	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.049	-0.002	22.877	-0.287	-0.287	0.000	0.000	0.000	0.000
175	A	175	ASN	0	0.003	-0.007	25.440	0.704	0.704	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.068	0.038	27.461	0.437	0.437	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.004	-0.004	27.017	-0.500	-0.500	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.019	0.001	27.026	0.188	0.188	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.024	0.003	26.720	-0.354	-0.354	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.010	0.019	28.545	0.051	0.051	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.059	0.027	26.186	0.197	0.197	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.004	-0.023	27.264	-0.100	-0.100	0.000	0.000	0.000	0.000
183	A	183	CYS	0	-0.069	-0.001	28.701	0.346	0.346	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.035	0.019	29.912	0.274	0.274	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.832	0.929	27.717	11.141	11.141	0.000	0.000	0.000	0.000
186	A	186	MET	0	-0.050	-0.006	30.642	0.241	0.241	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.050	0.010	33.673	0.186	0.186	0.000	0.000	0.000	0.000
188	A	188	HIS	0	0.076	0.047	32.639	0.135	0.135	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.041	-0.041	32.533	-0.078	-0.078	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.009	0.004	35.533	0.256	0.256	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.046	0.025	38.340	0.219	0.219	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.896	-0.965	34.392	-9.042	-9.042	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.045	-0.040	36.915	0.173	0.173	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.055	0.027	40.961	0.171	0.171	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.013	-0.013	41.417	0.169	0.169	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.002	-0.006	38.568	0.096	0.096	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.045	-0.026	43.020	0.024	0.024	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.008	-0.001	46.181	0.165	0.165	0.000	0.000	0.000	0.000
199	A	199	TRP	0	0.021	-0.001	43.669	0.215	0.215	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.014	0.013	47.031	0.089	0.089	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.710	-0.841	48.545	-6.163	-6.163	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.026	-0.013	50.314	0.137	0.137	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.020	-0.013	50.078	0.104	0.104	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.877	-0.946	52.070	-5.798	-5.798	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.004	-0.001	54.511	0.132	0.132	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.007	-0.009	53.902	0.124	0.124	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.823	0.915	54.454	5.934	5.934	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.009	0.011	57.565	0.100	0.100	0.000	0.000	0.000	0.000
209	A	209	MET	0	-0.050	-0.014	60.032	0.092	0.092	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.012	0.008	61.262	0.090	0.090	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.062	-0.023	57.469	0.046	0.046	0.000	0.000	0.000	0.000
212	A	212	ASN	0	0.027	0.006	56.965	-0.142	-0.142	0.000	0.000	0.000	0.000
213	A	213	ASN	0	0.041	-0.019	50.798	0.080	0.080	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.764	-0.850	52.466	-6.321	-6.321	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.890	-0.945	53.921	-5.481	-5.481	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.004	-0.007	51.576	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.008	0.002	49.665	-0.064	-0.064	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.023	0.017	50.671	-0.089	-0.089	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.009	-0.010	53.141	0.006	0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.002	0.014	47.037	-0.058	-0.058	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.799	-0.883	47.867	-6.755	-6.755	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.828	-0.885	49.371	-6.010	-6.010	0.000	0.000	0.000	0.000
223	A	223	TRP	0	0.010	-0.003	49.795	-0.081	-0.081	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.833	0.911	41.695	7.588	7.588	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.100	-0.058	46.900	-0.060	-0.060	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.866	0.904	49.261	5.953	5.953	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.035	-0.007	44.430	-0.050	-0.050	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.014	-0.020	45.400	-0.205	-0.205	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.053	0.013	45.522	-0.120	-0.120	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.944	0.994	41.127	7.513	7.513	0.000	0.000	0.000	0.000
231	A	231	SER	0	0.025	-0.008	39.515	-0.143	-0.143	0.000	0.000	0.000	0.000
232	A	232	TYR	0	0.015	0.019	33.772	0.113	0.113	0.000	0.000	0.000	0.000
233	A	233	MET	0	0.004	0.000	37.896	0.055	0.055	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.003	0.041	40.166	0.143	0.143	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.805	-0.900	39.672	-7.789	-7.789	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.024	-0.016	37.398	0.067	0.067	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.015	-0.018	40.725	0.106	0.106	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.030	-0.008	44.289	0.160	0.160	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.025	-0.009	41.793	0.121	0.121	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.016	-0.015	43.219	0.079	0.079	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.010	0.009	44.695	0.119	0.119	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.802	0.856	47.101	6.613	6.613	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.019	0.015	44.786	0.044	0.044	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.854	0.919	46.638	6.431	6.431	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.809	-0.883	47.074	-6.886	-6.886	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.870	0.916	45.131	7.088	7.088	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.833	-0.898	49.146	-6.076	-6.076	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.012	0.006	51.506	0.122	0.122	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.059	-0.032	52.794	0.050	0.050	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.027	-0.063	51.198	-0.102	-0.102	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.008	-0.006	44.216	0.047	0.047	0.000	0.000	0.000	0.000
252	A	252	THR	0	0.006	-0.004	48.457	-0.035	-0.035	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.842	-0.901	49.839	-5.988	-5.988	0.000	0.000	0.000	0.000
254	A	254	HIS	1	0.814	0.901	49.433	6.382	6.382	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.044	-0.005	45.829	-0.125	-0.125	0.000	0.000	0.000	0.000
256	A	256	MET	0	-0.001	0.006	47.283	0.166	0.166	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.717	-0.823	47.488	-6.317	-6.317	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.887	0.926	46.753	6.864	6.864	0.000	0.000	0.000	0.000
259	A	259	ILE	0	0.018	0.018	42.682	-0.184	-0.184	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.047	0.026	40.659	0.014	0.014	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.041	-0.031	38.675	-0.031	-0.031	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.947	0.953	31.927	9.709	9.709	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.067	0.055	34.649	-0.242	-0.242	0.000	0.000	0.000	0.000
264	A	264	THR	0	0.024	0.016	32.343	0.242	0.242	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.063	0.044	35.412	0.067	0.067	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.009	0.001	38.840	0.157	0.157	0.000	0.000	0.000	0.000
267	A	267	TRP	0	0.031	0.002	32.484	0.021	0.021	0.000	0.000	0.000	0.000
268	A	268	SER	0	0.001	-0.008	36.970	0.013	0.013	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.017	0.001	39.026	0.115	0.115	0.000	0.000	0.000	0.000
270	A	270	GLN	0	0.010	-0.007	41.247	-0.040	-0.040	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.798	-0.901	37.753	-8.005	-8.005	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.007	-0.002	41.136	0.051	0.051	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.014	-0.015	43.271	0.144	0.144	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.976	-0.972	42.234	-7.029	-7.029	0.000	0.000	0.000	0.000
275	A	275	ILE	0	-0.061	-0.039	41.299	0.076	0.076	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.026	0.026	44.728	0.087	0.087	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.035	-0.013	44.302	0.133	0.133	0.000	0.000	0.000	0.000
278	A	278	PRO	0	-0.032	-0.015	47.037	-0.027	-0.027	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.061	0.013	44.912	-0.061	-0.061	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.004	0.014	46.979	-0.070	-0.070	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.029	-0.005	47.018	0.031	0.031	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.018	-0.009	41.543	-0.065	-0.065	0.000	0.000	0.000	0.000
283	A	283	ASN	0	-0.018	-0.018	44.515	-0.087	-0.087	0.000	0.000	0.000	0.000
284	A	284	MET	0	0.017	0.008	46.707	-0.025	-0.025	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.016	0.027	44.141	0.025	0.025	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.053	-0.016	42.347	-0.084	-0.084	0.000	0.000	0.000	0.000
287	A	287	VAL	0	0.024	0.007	44.974	0.005	0.005	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.015	-0.003	46.851	0.054	0.054	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.908	0.951	39.366	7.879	7.879	0.000	0.000	0.000	0.000
290	A	290	GLN	0	0.006	0.013	45.794	0.127	0.127	0.000	0.000	0.000	0.000
291	A	291	PHE	0	0.072	0.030	48.477	0.063	0.063	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.048	-0.008	47.734	0.015	0.015	0.000	0.000	0.000	0.000
293	A	293	MET	0	0.001	-0.013	44.249	0.039	0.039	0.000	0.000	0.000	0.000
294	A	294	TYR	0	-0.002	0.013	48.574	0.013	0.013	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.839	0.899	51.544	6.141	6.141	0.000	0.000	0.000	0.000
296	A	296	THR	0	0.016	-0.007	53.301	0.071	0.071	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.904	-0.941	55.347	-5.544	-5.544	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.834	0.901	51.908	6.182	6.182	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.007	-0.009	56.257	0.013	0.013	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.024	0.034	59.481	0.109	0.109	0.000	0.000	0.000	0.000
301	A	301	ASN	0	-0.032	-0.032	59.879	0.034	0.034	0.000	0.000	0.000	0.000
302	A	302	ALA	0	0.016	0.007	62.017	0.087	0.087	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.055	-0.043	63.116	0.080	0.080	0.000	0.000	0.000	0.000
304	A	304	ASN	0	-0.043	-0.027	65.226	0.110	0.110	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.022	0.001	66.774	0.087	0.087	0.000	0.000	0.000	0.000
306	A	306	PRO	0	0.010	0.003	67.518	-0.043	-0.043	0.000	0.000	0.000	0.000
307	A	307	GLY	0	0.004	0.005	67.093	0.063	0.063	0.000	0.000	0.000	0.000
308	A	308	ILE	0	-0.029	-0.013	66.389	0.035	0.035	0.000	0.000	0.000	0.000
309	A	309	THR	0	-0.070	-0.055	62.904	0.011	0.011	0.000	0.000	0.000	0.000
310	A	310	GLN	0	-0.062	-0.008	66.170	0.018	0.018	0.000	0.000	0.000	0.000
311	A	311	SER	0	-0.028	-0.021	66.170	0.045	0.045	0.000	0.000	0.000	0.000
312	A	312	PRO	0	-0.059	-0.043	68.275	0.020	0.020	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.045	0.034	66.940	0.038	0.038	0.000	0.000	0.000	0.000
314	A	314	TYR	0	-0.083	-0.091	64.894	0.091	0.091	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.005	0.008	65.099	-0.090	-0.090	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.010	-0.003	61.191	0.077	0.077	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.956	0.980	65.274	4.480	4.480	0.000	0.000	0.000	0.000
318	A	318	ASN	0	-0.010	-0.014	64.330	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.949	0.979	61.135	5.066	5.066	0.000	0.000	0.000	0.000
320	A	320	SER	0	0.027	0.026	59.980	-0.137	-0.137	0.000	0.000	0.000	0.000
321	A	321	PRO	0	0.058	0.023	55.889	0.046	0.046	0.000	0.000	0.000	0.000
322	A	322	SER	0	-0.057	-0.020	58.001	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.030	0.016	60.930	0.088	0.088	0.000	0.000	0.000	0.000
324	A	324	PRO	0	-0.017	-0.010	61.468	-0.082	-0.082	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.754	-0.874	62.196	-5.070	-5.070	0.000	0.000	0.000	0.000
326	A	326	ILE	0	0.027	0.012	56.638	-0.088	-0.088	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.872	0.933	57.162	5.201	5.201	0.000	0.000	0.000	0.000
328	A	328	GLN	0	0.044	0.029	57.772	-0.089	-0.089	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.004	0.021	54.658	-0.069	-0.069	0.000	0.000	0.000	0.000
330	A	330	TYR	0	0.029	0.012	50.941	-0.173	-0.173	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.816	-0.898	53.048	-5.758	-5.758	0.000	0.000	0.000	0.000
332	A	332	SER	0	-0.043	-0.051	54.104	-0.042	-0.042	0.000	0.000	0.000	0.000
333	A	333	VAL	0	-0.009	0.005	48.961	-0.090	-0.090	0.000	0.000	0.000	0.000
334	A	334	CYS	0	-0.045	-0.022	49.453	-0.175	-0.175	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.021	0.007	49.383	-0.120	-0.120	0.000	0.000	0.000	0.000
336	A	336	ALA	0	0.016	0.020	50.179	-0.091	-0.091	0.000	0.000	0.000	0.000
337	A	337	ILE	0	0.052	0.033	44.152	-0.132	-0.132	0.000	0.000	0.000	0.000
338	A	338	ILE	0	-0.006	0.001	45.341	-0.158	-0.158	0.000	0.000	0.000	0.000
339	A	339	SER	0	-0.045	-0.037	46.168	-0.079	-0.079	0.000	0.000	0.000	0.000
340	A	340	CYS	0	-0.037	-0.008	44.032	-0.035	-0.035	0.000	0.000	0.000	0.000
341	A	341	TYR	0	-0.002	-0.018	38.487	-0.090	-0.090	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.024	-0.004	42.136	-0.115	-0.115	0.000	0.000	0.000	0.000
343	A	343	GLN	0	0.003	-0.014	44.097	-0.083	-0.083	0.000	0.000	0.000	0.000
344	A	344	MET	0	-0.018	0.016	37.326	-0.110	-0.110	0.000	0.000	0.000	0.000
345	A	345	PHE	0	0.030	-0.005	36.544	-0.158	-0.158	0.000	0.000	0.000	0.000
346	A	346	GLN	0	-0.004	0.003	40.422	-0.152	-0.152	0.000	0.000	0.000	0.000
347	A	347	CYS	0	-0.024	-0.004	40.657	0.046	0.046	0.000	0.000	0.000	0.000
348	A	348	LEU	0	0.005	-0.003	34.385	-0.097	-0.097	0.000	0.000	0.000	0.000
349	A	349	ARG	1	0.776	0.873	38.117	7.157	7.157	0.000	0.000	0.000	0.000
350	A	350	GLU	-1	-0.823	-0.889	40.327	-7.030	-7.030	0.000	0.000	0.000	0.000
351	A	351	MET	0	-0.001	0.005	36.621	-0.059	-0.059	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.850	-0.937	35.457	-8.811	-8.811	0.000	0.000	0.000	0.000
353	A	353	LYS	1	0.831	0.904	37.206	7.212	7.212	0.000	0.000	0.000	0.000
354	A	354	VAL	0	-0.020	0.003	39.869	0.051	0.051	0.000	0.000	0.000	0.000
355	A	355	HIS	0	-0.055	-0.038	34.894	-0.017	-0.017	0.000	0.000	0.000	0.000
356	A	356	ASN	0	-0.038	-0.009	35.104	-0.040	-0.040	0.000	0.000	0.000	0.000
357	A	357	PHE	0	-0.031	-0.011	31.528	-0.220	-0.220	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.012	0.010	31.510	-0.323	-0.323	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.040	-0.016	32.244	-0.206	-0.206	0.000	0.000	0.000	0.000
360	A	360	ASN	0	0.020	0.005	31.887	0.476	0.476	0.000	0.000	0.000	0.000
361	A	361	LEU	0	0.044	0.022	33.357	-0.164	-0.164	0.000	0.000	0.000	0.000
362	A	362	PRO	0	0.028	0.012	35.159	-0.110	-0.110	0.000	0.000	0.000	0.000
363	A	363	ALA	0	0.007	0.005	30.743	-0.120	-0.120	0.000	0.000	0.000	0.000
364	A	364	THR	0	-0.001	-0.013	30.831	-0.211	-0.211	0.000	0.000	0.000	0.000
365	A	365	ILE	0	-0.030	0.001	31.908	-0.198	-0.198	0.000	0.000	0.000	0.000
366	A	366	ALA	0	0.035	0.031	32.137	-0.034	-0.034	0.000	0.000	0.000	0.000
367	A	367	THR	0	-0.070	-0.045	27.832	-0.202	-0.202	0.000	0.000	0.000	0.000
368	A	368	PHE	0	-0.001	-0.031	30.101	-0.177	-0.177	0.000	0.000	0.000	0.000
369	A	369	ARG	1	0.773	0.859	32.198	9.495	9.495	0.000	0.000	0.000	0.000
370	A	370	ALA	0	0.036	0.019	30.490	0.183	0.183	0.000	0.000	0.000	0.000
371	A	371	GLY	0	0.039	0.027	28.436	-0.225	-0.225	0.000	0.000	0.000	0.000
372	A	372	CYS	0	-0.097	-0.034	29.342	0.025	0.025	0.000	0.000	0.000	0.000
373	A	373	ILE	0	-0.011	-0.008	30.927	0.209	0.209	0.000	0.000	0.000	0.000
374	A	374	LEU	0	0.009	-0.008	33.863	0.274	0.274	0.000	0.000	0.000	0.000
375	A	375	GLN	0	-0.009	0.022	31.784	0.186	0.186	0.000	0.000	0.000	0.000
376	A	376	GLY	0	0.076	-0.004	35.581	0.154	0.154	0.000	0.000	0.000	0.000
377	A	377	TYR	0	-0.044	-0.001	38.863	-0.104	-0.104	0.000	0.000	0.000	0.000
378	A	378	LEU	0	0.049	0.018	41.263	-0.036	-0.036	0.000	0.000	0.000	0.000
379	A	379	LEU	0	0.021	0.004	36.433	0.046	0.046	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.944	1.012	38.420	7.540	7.540	0.000	0.000	0.000	0.000
381	A	381	PRO	0	0.012	0.011	39.773	-0.021	-0.021	0.000	0.000	0.000	0.000
382	A	382	MET	0	-0.033	-0.010	40.325	0.019	0.019	0.000	0.000	0.000	0.000
383	A	383	THR	0	-0.005	-0.010	35.990	-0.119	-0.119	0.000	0.000	0.000	0.000
384	A	384	GLU	-1	-0.895	-0.960	38.843	-7.477	-7.477	0.000	0.000	0.000	0.000
385	A	385	ALA	0	-0.023	-0.009	41.501	0.118	0.118	0.000	0.000	0.000	0.000
386	A	386	PHE	0	-0.007	-0.020	39.759	0.109	0.109	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.889	-0.956	36.351	-8.592	-8.592	0.000	0.000	0.000	0.000
388	A	388	LYS	1	0.912	0.967	40.277	6.663	6.663	0.000	0.000	0.000	0.000
389	A	389	ASN	0	-0.021	-0.028	44.048	0.061	0.061	0.000	0.000	0.000	0.000
390	A	390	PRO	0	0.048	0.035	40.523	0.061	0.061	0.000	0.000	0.000	0.000
391	A	391	ASN	0	0.001	0.003	42.476	-0.155	-0.155	0.000	0.000	0.000	0.000
392	A	392	ILE	0	-0.018	0.016	44.951	0.182	0.182	0.000	0.000	0.000	0.000
393	A	393	SER	0	0.057	0.028	46.716	-0.126	-0.126	0.000	0.000	0.000	0.000
394	A	394	ASN	0	0.059	0.003	47.285	-0.144	-0.144	0.000	0.000	0.000	0.000
395	A	395	LEU	0	0.056	0.038	42.744	0.074	0.074	0.000	0.000	0.000	0.000
396	A	396	MET	0	-0.014	-0.004	46.469	0.033	0.033	0.000	0.000	0.000	0.000
397	A	397	CYS	0	-0.050	-0.023	49.753	0.138	0.138	0.000	0.000	0.000	0.000
398	A	398	ALA	0	-0.012	-0.002	47.601	0.099	0.099	0.000	0.000	0.000	0.000
399	A	399	PHE	0	0.002	0.013	44.889	0.014	0.014	0.000	0.000	0.000	0.000
400	A	400	GLN	0	0.080	0.042	50.765	0.210	0.210	0.000	0.000	0.000	0.000
401	A	401	THR	0	-0.033	-0.012	54.178	0.147	0.147	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.826	-0.930	50.827	-6.143	-6.143	0.000	0.000	0.000	0.000
403	A	403	ILE	0	-0.012	-0.009	51.340	0.068	0.068	0.000	0.000	0.000	0.000
404	A	404	ARG	1	0.843	0.907	55.265	5.499	5.499	0.000	0.000	0.000	0.000
405	A	405	ALA	0	-0.026	0.004	57.470	0.095	0.095	0.000	0.000	0.000	0.000
406	A	406	GLY	0	0.057	0.029	56.881	0.068	0.068	0.000	0.000	0.000	0.000
407	A	407	LEU	0	-0.015	-0.019	56.969	0.024	0.024	0.000	0.000	0.000	0.000
408	A	408	GLN	0	-0.056	-0.041	58.825	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	409	ASN	0	0.032	0.001	59.980	0.110	0.110	0.000	0.000	0.000	0.000
410	A	410	TYR	0	-0.046	-0.035	53.573	-0.040	-0.040	0.000	0.000	0.000	0.000
411	A	411	ARG	1	0.890	0.937	58.720	5.149	5.149	0.000	0.000	0.000	0.000
412	A	412	ASP	-1	-0.818	-0.899	61.490	-4.929	-4.929	0.000	0.000	0.000	0.000
413	A	413	MET	0	-0.016	0.010	58.354	0.043	0.043	0.000	0.000	0.000	0.000
414	A	414	VAL	0	0.006	-0.008	57.384	0.001	0.001	0.000	0.000	0.000	0.000
415	A	415	ALA	0	0.002	0.025	60.372	0.031	0.031	0.000	0.000	0.000	0.000
416	A	416	LEU	0	-0.002	0.016	63.114	0.068	0.068	0.000	0.000	0.000	0.000
417	A	417	ILE	0	-0.004	-0.018	57.876	0.026	0.026	0.000	0.000	0.000	0.000
418	A	418	THR	0	-0.031	-0.032	61.794	0.003	0.003	0.000	0.000	0.000	0.000
419	A	419	SER	0	-0.066	-0.042	63.265	0.074	0.074	0.000	0.000	0.000	0.000
420	A	420	LYS	1	0.884	0.942	65.613	4.692	4.692	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.049	-0.014	61.006	0.012	0.012	0.000	0.000	0.000	0.000
422	A	422	GLU	-1	-0.746	-0.840	62.458	-4.991	-4.991	0.000	0.000	0.000	0.000
423	A	423	VAL	0	-0.007	0.010	56.991	-0.062	-0.062	0.000	0.000	0.000	0.000
424	A	424	SER	0	-0.026	-0.011	55.256	0.042	0.042	0.000	0.000	0.000	0.000
425	A	425	ILE	0	0.010	-0.002	54.145	-0.108	-0.108	0.000	0.000	0.000	0.000
426	A	426	PRO	0	-0.018	-0.021	50.931	0.019	0.019	0.000	0.000	0.000	0.000
427	A	427	VAL	0	0.001	-0.015	47.287	0.015	0.015	0.000	0.000	0.000	0.000
428	A	428	LEU	0	0.003	0.010	50.574	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	429	SER	0	0.028	0.041	52.904	0.084	0.084	0.000	0.000	0.000	0.000
430	A	430	ALA	0	0.035	0.012	51.479	0.031	0.031	0.000	0.000	0.000	0.000
431	A	431	SER	0	-0.004	-0.013	49.929	-0.068	-0.068	0.000	0.000	0.000	0.000
432	A	432	LEU	0	0.006	0.026	51.803	0.014	0.014	0.000	0.000	0.000	0.000
433	A	433	ASN	0	-0.005	-0.004	55.208	0.021	0.021	0.000	0.000	0.000	0.000
434	A	434	TYR	0	0.045	0.018	48.033	0.037	0.037	0.000	0.000	0.000	0.000
435	A	435	VAL	0	0.012	-0.004	52.459	0.020	0.020	0.000	0.000	0.000	0.000
436	A	436	THR	0	-0.076	-0.039	54.315	0.094	0.094	0.000	0.000	0.000	0.000
437	A	437	ALA	0	-0.006	0.006	55.379	0.081	0.081	0.000	0.000	0.000	0.000
438	A	438	MET	0	-0.020	-0.013	50.878	0.039	0.039	0.000	0.000	0.000	0.000
439	A	439	PHE	0	-0.039	-0.012	53.149	-0.033	-0.033	0.000	0.000	0.000	0.000
440	A	440	THR	0	-0.032	-0.026	57.331	0.147	0.147	0.000	0.000	0.000	0.000
441	A	441	PRO	0	-0.011	-0.006	59.824	-0.026	-0.026	0.000	0.000	0.000	0.000
442	A	442	THR	0	-0.029	-0.019	61.157	0.050	0.050	0.000	0.000	0.000	0.000
443	A	443	LEU	0	0.010	0.018	58.198	0.071	0.071	0.000	0.000	0.000	0.000
444	A	444	LYS	1	1.014	0.992	62.873	4.689	4.689	0.000	0.000	0.000	0.000
445	A	445	TYR	0	0.045	0.021	58.924	0.041	0.041	0.000	0.000	0.000	0.000
446	A	446	GLY	0	0.029	0.022	62.514	0.002	0.002	0.000	0.000	0.000	0.000
447	A	447	GLN	0	0.001	-0.008	63.213	0.024	0.024	0.000	0.000	0.000	0.000
448	A	448	LEU	0	0.016	0.013	66.558	0.031	0.031	0.000	0.000	0.000	0.000
449	A	449	VAL	0	0.022	0.005	62.164	0.025	0.025	0.000	0.000	0.000	0.000
450	A	450	SER	0	-0.038	-0.018	63.913	-0.012	-0.012	0.000	0.000	0.000	0.000
451	A	451	LEU	0	0.020	0.011	65.023	0.021	0.021	0.000	0.000	0.000	0.000
452	A	452	GLN	0	0.021	-0.002	66.910	-0.032	-0.032	0.000	0.000	0.000	0.000
453	A	453	ARG	1	0.908	0.954	61.360	5.191	5.191	0.000	0.000	0.000	0.000
454	A	454	ASP	-1	-0.757	-0.844	66.128	-4.555	-4.555	0.000	0.000	0.000	0.000
455	A	455	VAL	0	-0.020	0.006	68.757	0.045	0.045	0.000	0.000	0.000	0.000
456	A	456	PHE	0	0.020	0.001	64.714	0.019	0.019	0.000	0.000	0.000	0.000
457	A	457	GLY	0	-0.009	-0.007	66.452	0.000	0.000	0.000	0.000	0.000	0.000
458	A	458	ARG	1	0.809	0.907	66.864	4.407	4.407	0.000	0.000	0.000	0.000
459	A	459	HIS	0	0.009	0.007	61.884	-0.068	-0.068	0.000	0.000	0.000	0.000
460	A	460	GLY	0	0.013	0.018	65.072	-0.041	-0.041	0.000	0.000	0.000	0.000
461	A	461	TYR	0	-0.112	-0.071	65.250	-0.075	-0.075	0.000	0.000	0.000	0.000
462	A	462	GLU	-1	-0.867	-0.931	60.842	-5.240	-5.240	0.000	0.000	0.000	0.000
463	A	463	ARG	1	0.760	0.852	65.106	4.452	4.452	0.000	0.000	0.000	0.000
464	A	464	VAL	0	-0.003	-0.007	65.982	-0.061	-0.061	0.000	0.000	0.000	0.000
465	A	465	ASP	-1	-0.863	-0.923	67.666	-4.467	-4.467	0.000	0.000	0.000	0.000
466	A	466	LYS	1	0.838	0.914	69.327	4.398	4.398	0.000	0.000	0.000	0.000
467	A	467	ASP	-1	-0.849	-0.911	64.345	-5.030	-5.030	0.000	0.000	0.000	0.000
468	A	468	GLY	0	-0.023	-0.015	64.502	0.066	0.066	0.000	0.000	0.000	0.000
469	A	469	ARG	1	0.825	0.902	59.543	5.183	5.183	0.000	0.000	0.000	0.000
470	A	470	GLU	-1	-0.796	-0.855	66.739	-4.320	-4.320	0.000	0.000	0.000	0.000
471	A	471	SER	0	-0.037	-0.047	69.201	-0.048	-0.048	0.000	0.000	0.000	0.000
472	A	472	PHE	0	-0.002	0.005	71.389	0.066	0.066	0.000	0.000	0.000	0.000
473	A	473	GLN	0	-0.004	-0.007	74.528	-0.067	-0.067	0.000	0.000	0.000	0.000
474	A	474	TRP	0	-0.040	-0.030	72.168	0.064	0.064	0.000	0.000	0.000	0.000
475	A	475	PRO	0	-0.007	0.005	77.507	0.018	0.018	0.000	0.000	0.000	0.000
476	A	476	GLU	-1	-0.926	-0.966	78.605	-4.005	-4.005	0.000	0.000	0.000	0.000
477	A	477	LEU	0	-0.084	-0.057	75.603	0.019	0.019	0.000	0.000	0.000	0.000
478	A	478	GLN	-1	-0.947	-0.950	75.055	-4.059	-4.059	0.000	0.000	0.000	0.000

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