FMO DATABASE

FMODB ID: N6GNQ

Calculation Name: 1F52-A-Xray549

Preferred Name: Glutamine synthetase

Target Type: SINGLE PROTEIN

Ligand Name: adenosine-5'-diphosphate | (4s)-2-methyl-2,4-pentanediol | manganese (ii) ion

Ligand 3-letter code: ADP | MPD | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1F52

Chain ID: A

ChEMBL ID: CHEMBL5089

UniProt ID: P0A1P6

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	468
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8783736.852675
FMO2-HF: Nuclear repulsion	8600796.911058
FMO2-HF: Total energy	-182939.941617
FMO2-MP2: Total energy	-183469.014623

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.
-268.782	-270.053	29.955	-15.915	-12.771	-0.085

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 : 0.759 / q_NPA : 0.853

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	GLU	-1	-0.800	-0.879	1.624	-96.100	-97.097	22.387	-12.842	-8.548	-0.098
4	A	4	HIS	0	0.022	0.011	1.955	-0.102	-1.464	7.526	-2.645	-3.520	0.014
5	A	5	VAL	0	0.041	0.036	3.810	4.640	5.119	0.032	-0.163	-0.348	0.001
71	A	71	ALA	0	0.004	-0.005	3.258	-0.734	-0.410	0.011	-0.130	-0.206	-0.001
72	A	72	SER	0	-0.163	-0.096	3.976	-6.499	-6.270	0.000	-0.133	-0.096	-0.001
73	A	73	THR	0	-0.061	-0.052	4.964	5.355	5.411	-0.001	-0.002	-0.053	0.000
6	A	6	LEU	0	0.014	0.005	6.120	5.132	5.132	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.067	-0.035	6.617	3.313	3.313	0.000	0.000	0.000	0.000
8	A	8	MET	0	0.033	0.020	7.675	1.402	1.402	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.005	-0.012	10.032	2.326	2.326	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.094	-0.049	11.285	3.032	3.032	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.933	-0.955	11.744	-21.542	-21.542	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.027	-0.018	12.585	1.879	1.879	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.961	-0.964	15.815	-13.284	-13.284	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.024	0.013	13.879	0.864	0.864	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.831	0.913	16.823	14.796	14.796	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.019	-0.011	18.725	0.203	0.203	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.031	0.007	12.932	-0.811	-0.811	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.765	-0.855	15.163	-15.248	-15.248	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.012	0.009	13.953	-1.294	-1.294	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.795	0.882	14.841	17.904	17.904	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.060	0.027	15.489	-1.295	-1.295	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.054	-0.032	17.966	0.570	0.570	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.764	-0.873	21.076	-12.081	-12.081	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.042	0.007	24.333	-0.245	-0.245	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.828	0.920	26.611	9.669	9.669	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.028	0.014	24.803	0.252	0.252	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.885	0.962	24.796	11.467	11.467	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.825	-0.915	18.318	-16.767	-16.767	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.049	-0.020	21.043	0.857	0.857	0.000	0.000	0.000	0.000
30	A	30	HIS	0	-0.071	-0.058	19.589	-0.343	-0.343	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.040	0.028	19.107	0.809	0.809	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.026	-0.019	18.772	-0.735	-0.735	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.019	-0.005	15.268	0.775	0.775	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.035	0.005	18.811	-0.449	-0.449	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.034	0.019	15.577	-0.622	-0.622	0.000	0.000	0.000	0.000
36	A	36	HIS	0	-0.035	-0.027	15.498	-0.624	-0.624	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.032	-0.009	17.506	0.427	0.427	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.024	0.007	10.788	-0.584	-0.584	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.012	-0.019	12.824	-0.430	-0.430	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.005	-0.004	9.886	-1.763	-1.763	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.826	-0.911	10.564	-19.943	-19.943	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.029	-0.014	10.383	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.004	-0.033	6.834	-2.146	-2.146	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.977	-0.976	8.845	-29.120	-29.120	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.956	-0.990	11.138	-17.108	-17.108	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.005	0.012	13.024	1.021	1.021	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.831	0.906	13.946	20.175	20.175	0.000	0.000	0.000	0.000
48	A	48	MET	0	0.012	0.015	17.246	-0.250	-0.250	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.037	-0.023	19.709	0.055	0.055	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.719	-0.841	22.792	-11.040	-11.040	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.007	0.006	24.928	-0.174	-0.174	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.074	-0.070	25.604	0.236	0.236	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.074	-0.031	26.844	0.202	0.202	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.039	-0.009	24.266	0.065	0.065	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.043	0.015	27.730	0.242	0.242	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.009	-0.007	28.880	-0.257	-0.257	0.000	0.000	0.000	0.000
57	A	57	TRP	0	-0.044	-0.022	21.143	-0.326	-0.326	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.827	0.922	25.471	12.496	12.496	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.007	0.001	28.986	0.186	0.186	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.029	-0.031	32.275	-0.134	-0.134	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.050	-0.028	33.754	0.280	0.280	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.841	-0.921	29.207	-10.211	-10.211	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.034	0.020	28.070	-0.321	-0.321	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.923	-0.951	24.912	-12.256	-12.256	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.058	-0.031	21.106	0.162	0.162	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.026	0.017	15.627	0.025	0.025	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.018	-0.003	15.677	-0.247	-0.247	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.029	0.016	10.321	-0.802	-0.802	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.011	0.007	8.805	-0.197	-0.197	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.725	-0.829	7.095	-41.739	-41.739	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.024	0.004	6.820	3.228	3.228	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.014	0.015	8.489	-0.163	-0.163	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.029	0.013	11.870	0.397	0.397	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.732	-0.848	15.098	-14.758	-14.758	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.004	0.000	18.264	0.336	0.336	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.032	-0.024	21.017	0.848	0.848	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.058	-0.028	19.878	0.756	0.756	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.000	0.007	23.801	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.929	-0.962	23.078	-12.378	-12.378	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.019	-0.023	17.825	-0.553	-0.553	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.008	-0.015	17.550	-0.451	-0.451	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.043	0.020	9.733	-0.332	-0.332	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.016	0.001	13.560	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.012	-0.015	8.691	-2.617	-2.617	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.848	0.924	10.755	21.782	21.782	0.000	0.000	0.000	0.000
89	A	89	CYS	0	-0.058	-0.019	10.846	-2.701	-2.701	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.764	-0.835	11.822	-23.832	-23.832	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.042	-0.019	14.206	-0.070	-0.070	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.010	-0.003	13.309	0.463	0.463	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.815	-0.905	17.840	-12.519	-12.519	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.039	0.018	20.058	-0.685	-0.685	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.017	0.009	20.489	0.588	0.588	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.057	-0.048	20.455	-0.515	-0.515	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.025	0.007	14.456	-0.410	-0.410	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.034	-0.008	16.042	-0.727	-0.727	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.028	0.019	17.461	-0.487	-0.487	0.000	0.000	0.000	0.000
100	A	100	TYR	0	0.027	-0.007	17.966	0.895	0.895	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.752	-0.878	21.232	-12.574	-12.574	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.799	0.910	24.166	11.079	11.079	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.773	-0.851	17.588	-17.469	-17.469	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.022	-0.020	20.781	-0.191	-0.191	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.708	0.807	10.626	25.100	25.100	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.028	-0.012	16.876	-0.838	-0.838	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.039	-0.003	17.806	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.014	-0.018	18.114	0.264	0.264	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.800	0.875	10.339	27.028	27.028	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.832	0.910	16.665	14.342	14.342	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.016	0.010	19.702	0.525	0.525	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.873	-0.930	16.777	-18.455	-18.455	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.855	-0.905	16.388	-19.254	-19.254	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.016	0.000	19.112	0.761	0.761	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.048	-0.016	21.247	0.577	0.577	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.864	0.922	15.863	19.206	19.206	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.014	0.005	21.497	0.439	0.439	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.096	-0.055	23.677	0.703	0.703	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.026	0.022	25.065	0.498	0.498	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.050	-0.027	26.108	0.220	0.220	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.016	-0.021	23.967	0.301	0.301	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.808	-0.895	19.140	-15.541	-15.541	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.017	-0.026	17.088	-0.867	-0.867	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.036	0.012	19.672	0.912	0.912	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.044	-0.018	19.890	-0.820	-0.820	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.050	0.008	21.317	0.765	0.765	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.021	-0.005	22.135	-0.616	-0.616	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.040	-0.013	23.175	0.535	0.535	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.829	-0.903	26.014	-10.323	-10.323	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.037	-0.019	25.676	0.348	0.348	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.801	-0.885	28.942	-9.036	-9.036	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.012	-0.026	29.273	-0.142	-0.142	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.010	-0.005	32.960	0.211	0.211	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.051	-0.015	32.271	-0.264	-0.264	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.003	-0.004	36.153	0.216	0.216	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.797	-0.904	38.252	-7.915	-7.915	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.852	-0.904	40.485	-7.249	-7.249	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.027	-0.020	37.891	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.835	0.905	41.385	6.837	6.837	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.028	0.004	38.443	0.047	0.047	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.016	-0.005	44.426	-0.034	-0.034	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.004	-0.005	45.956	0.086	0.086	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.035	-0.001	47.671	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.046	0.009	50.470	0.033	0.033	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.058	-0.026	53.729	0.097	0.097	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.064	0.042	53.365	0.099	0.099	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.051	-0.034	48.504	-0.102	-0.102	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.016	-0.002	47.001	0.121	0.121	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.020	-0.006	43.318	-0.174	-0.174	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.040	-0.008	45.378	0.165	0.165	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.009	0.009	41.891	-0.166	-0.166	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.811	-0.886	43.500	-6.598	-6.598	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.747	-0.876	40.784	-8.005	-8.005	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.000	0.013	42.524	0.229	0.229	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.718	-0.816	40.917	-7.655	-7.655	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.006	0.007	44.865	0.079	0.079	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.006	-0.002	46.540	0.157	0.157	0.000	0.000	0.000	0.000
158	A	158	TRP	0	-0.002	-0.002	45.131	0.180	0.180	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.033	-0.017	47.510	0.294	0.294	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.058	-0.037	51.237	0.072	0.072	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.055	-0.028	53.551	0.108	0.108	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.002	-0.002	51.523	0.153	0.153	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.927	0.957	54.407	5.326	5.326	0.000	0.000	0.000	0.000
164	A	164	TYR	0	0.073	0.024	48.075	-0.041	-0.041	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.885	-0.940	51.785	-5.821	-5.821	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.002	0.017	52.263	0.098	0.098	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.028	-0.020	53.462	0.039	0.039	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.031	-0.025	52.314	-0.227	-0.227	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.898	0.939	49.531	6.165	6.165	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.019	-0.008	51.464	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	171	HIS	0	-0.013	0.011	48.664	0.036	0.036	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.851	0.915	46.947	6.386	6.386	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.008	0.033	43.520	0.139	0.139	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.038	0.012	46.608	0.045	0.045	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.015	-0.003	47.188	-0.147	-0.147	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.871	0.933	45.325	6.927	6.927	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.028	-0.003	46.146	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.006	-0.005	42.544	0.036	0.036	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.109	-0.067	37.618	-0.142	-0.142	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.021	-0.025	37.998	0.119	0.119	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.026	0.002	42.002	0.064	0.064	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.031	0.016	42.686	-0.147	-0.147	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.017	0.027	40.545	0.144	0.144	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.073	-0.047	43.473	0.105	0.105	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.024	-0.009	45.273	0.014	0.014	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.784	-0.855	38.868	-8.375	-8.375	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.066	-0.074	40.378	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.015	-0.001	35.639	-0.103	-0.103	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.046	0.024	34.936	-0.275	-0.275	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.894	-0.941	33.954	-8.936	-8.936	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.006	0.010	31.663	-0.309	-0.309	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.760	0.835	30.492	8.608	8.608	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.017	-0.011	29.196	-0.414	-0.414	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.898	-0.954	27.583	-11.852	-11.852	0.000	0.000	0.000	0.000
195	A	195	MET	0	-0.056	-0.013	26.126	-0.469	-0.469	0.000	0.000	0.000	0.000
196	A	196	CYS	0	-0.056	-0.020	24.597	-0.482	-0.482	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.035	0.013	23.347	-0.624	-0.624	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.016	0.010	21.931	-0.712	-0.712	0.000	0.000	0.000	0.000
199	A	199	MET	0	-0.054	-0.021	20.338	-0.740	-0.740	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.882	-0.935	18.732	-14.735	-14.735	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.069	-0.031	17.550	-1.088	-1.088	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.065	-0.016	15.674	-0.640	-0.640	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.001	0.001	13.869	-1.032	-1.032	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.071	-0.028	14.846	-0.219	-0.219	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.019	-0.015	17.836	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.023	-0.019	20.366	0.315	0.315	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.976	-0.994	24.112	-12.344	-12.344	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.033	-0.026	26.958	0.464	0.464	0.000	0.000	0.000	0.000
209	A	209	HIS	0	-0.006	0.007	29.084	-0.146	-0.146	0.000	0.000	0.000	0.000
210	A	210	HIS	1	0.787	0.890	31.276	9.531	9.531	0.000	0.000	0.000	0.000
211	A	211	HIS	1	0.840	0.910	34.630	7.833	7.833	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.771	-0.872	35.589	-8.509	-8.509	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.023	-0.015	38.143	0.213	0.213	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.041	-0.010	40.932	0.216	0.216	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.026	-0.036	42.203	-0.078	-0.078	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.050	-0.036	42.425	-0.125	-0.125	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.113	0.061	38.933	-0.129	-0.129	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.005	0.006	36.527	-0.059	-0.059	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.026	-0.025	33.434	0.144	0.144	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.811	-0.899	30.199	-10.136	-10.136	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.006	-0.002	25.980	0.161	0.161	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.051	0.049	27.164	-0.297	-0.297	0.000	0.000	0.000	0.000
223	A	223	THR	0	0.035	0.001	22.033	-0.360	-0.360	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.930	0.995	16.576	16.756	16.756	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.005	-0.001	20.865	-0.530	-0.530	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.008	-0.018	14.345	-1.071	-1.071	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.018	-0.014	14.919	0.117	0.117	0.000	0.000	0.000	0.000
228	A	228	MET	0	0.006	0.021	16.979	-0.233	-0.233	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.008	-0.020	14.694	0.565	0.565	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.915	0.966	10.372	25.307	25.307	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.806	0.880	14.626	15.323	15.323	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.013	0.001	18.177	0.727	0.727	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.761	-0.836	13.240	-21.879	-21.879	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.816	-0.888	15.858	-17.356	-17.356	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.008	-0.004	17.694	0.769	0.769	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.047	-0.034	18.637	1.114	1.114	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.032	0.019	14.458	0.557	0.557	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.010	-0.025	19.129	0.723	0.723	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.868	0.929	22.262	12.610	12.610	0.000	0.000	0.000	0.000
240	A	240	TYR	0	-0.040	-0.027	20.491	0.779	0.779	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.041	0.017	21.033	0.500	0.500	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.009	-0.001	23.764	0.503	0.503	0.000	0.000	0.000	0.000
243	A	243	HIS	0	-0.056	-0.041	26.374	0.270	0.270	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.047	-0.026	24.691	0.685	0.685	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.023	0.011	25.991	0.264	0.264	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.021	-0.012	28.603	0.395	0.395	0.000	0.000	0.000	0.000
247	A	247	HIS	0	0.013	0.011	30.290	0.291	0.291	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.854	0.921	27.182	11.642	11.642	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.010	-0.006	30.911	0.211	0.211	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.045	-0.010	34.584	0.288	0.288	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.786	0.899	34.626	8.308	8.308	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.015	-0.007	34.497	-0.334	-0.334	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.038	0.015	31.083	0.126	0.126	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.032	-0.028	32.472	-0.240	-0.240	0.000	0.000	0.000	0.000
255	A	255	PHE	0	0.054	0.023	27.321	0.020	0.020	0.000	0.000	0.000	0.000
256	A	256	MET	0	-0.033	-0.009	31.994	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.018	0.023	34.604	0.087	0.087	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.856	0.923	36.462	7.536	7.536	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.004	0.028	38.223	0.157	0.157	0.000	0.000	0.000	0.000
260	A	260	MET	0	0.016	0.015	40.729	0.227	0.227	0.000	0.000	0.000	0.000
261	A	261	PHE	0	0.049	0.020	44.107	-0.080	-0.080	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.014	0.015	46.989	0.043	0.043	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.781	-0.901	44.603	-7.056	-7.056	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.021	-0.017	39.532	0.142	0.142	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.020	-0.006	39.657	0.023	0.023	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.021	0.000	34.015	-0.059	-0.059	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.031	-0.056	34.105	0.036	0.036	0.000	0.000	0.000	0.000
268	A	268	MET	0	0.000	-0.002	26.067	-0.318	-0.318	0.000	0.000	0.000	0.000
269	A	269	HIS	0	-0.031	-0.008	30.604	0.218	0.218	0.000	0.000	0.000	0.000
270	A	270	CYS	0	-0.004	-0.004	27.975	-0.515	-0.515	0.000	0.000	0.000	0.000
271	A	271	HIS	0	-0.005	0.000	27.502	0.220	0.220	0.000	0.000	0.000	0.000
272	A	272	MET	0	-0.005	0.031	26.224	-0.557	-0.557	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.022	-0.018	25.708	0.438	0.438	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.029	0.029	24.651	-0.552	-0.552	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.009	0.001	22.169	0.486	0.486	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.906	0.955	22.563	11.615	11.615	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.025	-0.008	21.622	0.927	0.927	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.022	0.020	21.656	0.238	0.238	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.100	-0.052	22.467	0.538	0.538	0.000	0.000	0.000	0.000
280	A	280	ASN	0	0.017	-0.020	25.467	-0.167	-0.167	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.015	0.013	26.378	0.471	0.471	0.000	0.000	0.000	0.000
282	A	282	PHE	0	0.028	0.025	29.301	0.374	0.374	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.071	-0.021	31.346	0.428	0.428	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.009	-0.024	33.363	-0.073	-0.073	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.871	-0.918	36.736	-7.833	-7.833	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.876	0.938	39.583	8.106	8.106	0.000	0.000	0.000	0.000
287	A	287	TYR	0	0.023	-0.009	40.768	-0.132	-0.132	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.010	-0.017	39.440	-0.195	-0.195	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.003	0.016	38.278	-0.187	-0.187	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.035	0.026	34.680	-0.338	-0.338	0.000	0.000	0.000	0.000
291	A	291	SER	0	-0.027	-0.030	32.834	0.298	0.298	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.825	-0.935	35.910	-8.183	-8.183	0.000	0.000	0.000	0.000
293	A	293	GLN	0	0.010	0.008	29.323	-0.231	-0.231	0.000	0.000	0.000	0.000
294	A	294	ALA	0	0.035	0.021	32.857	-0.135	-0.135	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.016	-0.005	33.771	0.035	0.035	0.000	0.000	0.000	0.000
296	A	296	TYR	0	-0.037	-0.036	35.253	0.098	0.098	0.000	0.000	0.000	0.000
297	A	297	TYR	0	-0.025	-0.005	27.701	-0.085	-0.085	0.000	0.000	0.000	0.000
298	A	298	ILE	0	-0.006	-0.004	33.504	-0.035	-0.035	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.021	0.020	36.077	0.097	0.097	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.011	-0.003	34.999	0.135	0.135	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.019	-0.017	32.278	0.016	0.016	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.040	-0.025	34.970	0.079	0.079	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.911	0.964	38.338	8.239	8.239	0.000	0.000	0.000	0.000
304	A	304	HIS	1	0.767	0.846	34.892	9.047	9.047	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.012	0.019	36.041	-0.131	-0.131	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.842	0.911	36.623	7.256	7.256	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.036	0.027	35.201	-0.027	-0.027	0.000	0.000	0.000	0.000
308	A	308	ILE	0	-0.008	-0.007	31.153	-0.245	-0.245	0.000	0.000	0.000	0.000
309	A	309	ASN	0	-0.003	-0.008	32.877	-0.055	-0.055	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.051	0.039	34.332	-0.053	-0.053	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.001	0.003	28.823	-0.165	-0.165	0.000	0.000	0.000	0.000
312	A	312	ALA	0	-0.004	-0.026	29.813	-0.323	-0.323	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.048	-0.050	31.336	0.050	0.050	0.000	0.000	0.000	0.000
314	A	314	PRO	0	0.003	0.027	30.976	0.325	0.325	0.000	0.000	0.000	0.000
315	A	315	THR	0	0.049	0.017	34.044	0.180	0.180	0.000	0.000	0.000	0.000
316	A	316	THR	0	0.075	0.020	36.683	0.106	0.106	0.000	0.000	0.000	0.000
317	A	317	ASN	0	-0.078	-0.053	38.103	0.056	0.056	0.000	0.000	0.000	0.000
318	A	318	SER	0	0.050	-0.002	35.452	0.098	0.098	0.000	0.000	0.000	0.000
319	A	319	TYR	0	-0.020	-0.005	37.223	0.107	0.107	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.922	0.972	41.632	7.548	7.548	0.000	0.000	0.000	0.000
321	A	321	ARG	1	0.825	0.929	35.695	8.926	8.926	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.083	-0.037	37.682	0.089	0.089	0.000	0.000	0.000	0.000
323	A	323	VAL	0	0.012	0.009	41.770	0.103	0.103	0.000	0.000	0.000	0.000
324	A	324	PRO	0	-0.019	-0.019	45.583	-0.063	-0.063	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.055	0.027	47.404	0.108	0.108	0.000	0.000	0.000	0.000
326	A	326	TYR	0	0.006	-0.014	47.757	-0.026	-0.026	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.942	-0.968	42.862	-7.075	-7.075	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.005	0.020	42.254	-0.231	-0.231	0.000	0.000	0.000	0.000
329	A	329	PRO	0	-0.007	-0.001	38.386	0.057	0.057	0.000	0.000	0.000	0.000
330	A	330	VAL	0	0.032	-0.008	39.770	-0.215	-0.215	0.000	0.000	0.000	0.000
331	A	331	MET	0	0.019	0.030	42.372	0.029	0.029	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.055	0.006	39.960	-0.204	-0.204	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.017	0.002	41.686	0.128	0.128	0.000	0.000	0.000	0.000
334	A	334	TYR	0	-0.011	-0.025	39.440	-0.255	-0.255	0.000	0.000	0.000	0.000
335	A	335	SER	0	0.044	0.016	40.683	0.204	0.204	0.000	0.000	0.000	0.000
336	A	336	ALA	0	-0.002	-0.005	40.117	-0.225	-0.225	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.849	0.930	41.036	6.720	6.720	0.000	0.000	0.000	0.000
338	A	338	ASN	0	0.027	0.026	43.440	0.026	0.026	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.950	0.969	38.003	7.993	7.993	0.000	0.000	0.000	0.000
340	A	340	SER	0	0.073	0.029	42.904	0.008	0.008	0.000	0.000	0.000	0.000
341	A	341	ALA	0	-0.089	-0.027	41.506	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	342	SER	0	-0.035	-0.039	38.512	-0.224	-0.224	0.000	0.000	0.000	0.000
343	A	343	ILE	0	0.018	0.000	35.285	-0.350	-0.350	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.832	0.889	34.808	9.162	9.162	0.000	0.000	0.000	0.000
345	A	345	ILE	0	-0.011	-0.010	35.677	-0.296	-0.296	0.000	0.000	0.000	0.000
346	A	346	PRO	0	-0.048	-0.029	32.513	0.249	0.249	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.020	0.017	35.617	-0.063	-0.063	0.000	0.000	0.000	0.000
348	A	348	VAL	0	-0.001	0.003	32.568	-0.037	-0.037	0.000	0.000	0.000	0.000
349	A	349	ALA	0	0.029	0.017	35.857	0.021	0.021	0.000	0.000	0.000	0.000
350	A	350	SER	0	0.010	-0.002	30.922	0.042	0.042	0.000	0.000	0.000	0.000
351	A	351	PRO	0	0.055	0.015	32.710	-0.167	-0.167	0.000	0.000	0.000	0.000
352	A	352	LYS	1	0.980	0.985	27.331	11.098	11.098	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.029	0.031	27.751	-0.419	-0.419	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.825	0.921	29.577	9.032	9.032	0.000	0.000	0.000	0.000
355	A	355	ARG	1	0.872	0.934	28.526	10.301	10.301	0.000	0.000	0.000	0.000
356	A	356	ILE	0	0.015	0.010	30.775	0.413	0.413	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.732	-0.818	30.873	-9.578	-9.578	0.000	0.000	0.000	0.000
358	A	358	VAL	0	0.000	0.006	31.693	0.377	0.377	0.000	0.000	0.000	0.000
359	A	359	ARG	1	0.826	0.905	32.537	8.463	8.463	0.000	0.000	0.000	0.000
360	A	360	PHE	0	0.098	0.035	34.010	0.002	0.002	0.000	0.000	0.000	0.000
361	A	361	PRO	0	0.030	0.038	30.738	0.129	0.129	0.000	0.000	0.000	0.000
362	A	362	ASP	-1	-0.787	-0.870	32.024	-9.211	-9.211	0.000	0.000	0.000	0.000
363	A	363	PRO	0	0.029	0.018	29.226	-0.330	-0.330	0.000	0.000	0.000	0.000
364	A	364	ALA	0	-0.035	-0.009	28.997	-0.356	-0.356	0.000	0.000	0.000	0.000
365	A	365	ALA	0	-0.047	-0.009	28.328	-0.097	-0.097	0.000	0.000	0.000	0.000
366	A	366	ASN	0	0.014	0.007	23.925	-0.810	-0.810	0.000	0.000	0.000	0.000
367	A	367	PRO	0	-0.009	-0.004	21.619	0.063	0.063	0.000	0.000	0.000	0.000
368	A	368	TYR	0	-0.017	-0.043	16.331	0.483	0.483	0.000	0.000	0.000	0.000
369	A	369	LEU	0	0.022	0.022	21.787	0.102	0.102	0.000	0.000	0.000	0.000
370	A	370	CYS	0	-0.026	0.011	25.080	0.476	0.476	0.000	0.000	0.000	0.000
371	A	371	PHE	0	-0.003	-0.022	21.392	0.373	0.373	0.000	0.000	0.000	0.000
372	A	372	ALA	0	0.068	0.026	22.866	0.171	0.171	0.000	0.000	0.000	0.000
373	A	373	ALA	0	0.028	0.022	24.556	0.307	0.307	0.000	0.000	0.000	0.000
374	A	374	LEU	0	-0.015	-0.028	27.586	0.379	0.379	0.000	0.000	0.000	0.000
375	A	375	LEU	0	-0.022	-0.002	23.485	0.283	0.283	0.000	0.000	0.000	0.000
376	A	376	MET	0	-0.007	-0.001	26.073	0.045	0.045	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.007	0.008	28.355	0.356	0.356	0.000	0.000	0.000	0.000
378	A	378	GLY	0	0.033	0.007	30.536	0.351	0.351	0.000	0.000	0.000	0.000
379	A	379	LEU	0	-0.027	-0.022	25.671	0.246	0.246	0.000	0.000	0.000	0.000
380	A	380	ASP	-1	-0.852	-0.908	30.380	-8.788	-8.788	0.000	0.000	0.000	0.000
381	A	381	GLY	0	0.058	0.014	33.476	0.300	0.300	0.000	0.000	0.000	0.000
382	A	382	ILE	0	-0.077	-0.037	30.398	0.244	0.244	0.000	0.000	0.000	0.000
383	A	383	LYS	1	0.874	0.946	30.510	10.341	10.341	0.000	0.000	0.000	0.000
384	A	384	ASN	0	-0.026	-0.006	34.497	0.152	0.152	0.000	0.000	0.000	0.000
385	A	385	LYS	1	0.869	0.951	37.298	8.653	8.653	0.000	0.000	0.000	0.000
386	A	386	ILE	0	-0.003	0.003	37.694	0.287	0.287	0.000	0.000	0.000	0.000
387	A	387	HIS	0	0.028	0.007	39.365	-0.161	-0.161	0.000	0.000	0.000	0.000
388	A	388	PRO	0	-0.053	-0.031	39.337	0.102	0.102	0.000	0.000	0.000	0.000
389	A	389	GLY	0	0.038	0.048	41.967	0.108	0.108	0.000	0.000	0.000	0.000
390	A	390	GLU	-1	-0.935	-0.976	44.522	-7.002	-7.002	0.000	0.000	0.000	0.000
391	A	391	PRO	0	-0.030	-0.008	44.012	-0.049	-0.049	0.000	0.000	0.000	0.000
392	A	392	MET	0	0.034	0.019	44.898	0.248	0.248	0.000	0.000	0.000	0.000
393	A	393	ASP	-1	-0.846	-0.925	46.331	-7.157	-7.157	0.000	0.000	0.000	0.000
394	A	394	LYS	1	0.814	0.897	48.173	6.059	6.059	0.000	0.000	0.000	0.000
395	A	395	ASN	0	-0.056	-0.031	49.551	-0.079	-0.079	0.000	0.000	0.000	0.000
396	A	396	LEU	0	0.019	0.014	47.847	-0.075	-0.075	0.000	0.000	0.000	0.000
397	A	397	TYR	0	-0.006	-0.033	48.773	0.048	0.048	0.000	0.000	0.000	0.000
398	A	398	ASP	-1	-0.841	-0.908	50.546	-5.806	-5.806	0.000	0.000	0.000	0.000
399	A	399	LEU	0	-0.043	-0.035	53.423	-0.025	-0.025	0.000	0.000	0.000	0.000
400	A	400	PRO	0	0.006	-0.016	52.120	-0.032	-0.032	0.000	0.000	0.000	0.000
401	A	401	PRO	0	-0.037	0.006	54.268	0.105	0.105	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.854	-0.890	56.215	-5.771	-5.771	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.861	-0.927	54.110	-5.863	-5.863	0.000	0.000	0.000	0.000
404	A	404	ALA	0	0.030	0.012	56.772	-0.048	-0.048	0.000	0.000	0.000	0.000
405	A	405	LYS	1	0.759	0.881	51.277	5.942	5.942	0.000	0.000	0.000	0.000
406	A	406	GLU	-1	-0.919	-0.941	51.476	-6.046	-6.046	0.000	0.000	0.000	0.000
407	A	407	ILE	0	-0.030	-0.018	47.261	-0.040	-0.040	0.000	0.000	0.000	0.000
408	A	408	PRO	0	0.000	-0.014	44.266	-0.033	-0.033	0.000	0.000	0.000	0.000
409	A	409	GLN	0	0.026	0.008	43.824	-0.091	-0.091	0.000	0.000	0.000	0.000
410	A	410	VAL	0	0.011	0.003	39.063	-0.043	-0.043	0.000	0.000	0.000	0.000
411	A	411	ALA	0	-0.067	-0.013	40.185	0.198	0.198	0.000	0.000	0.000	0.000
412	A	412	GLY	0	0.032	0.008	42.014	-0.073	-0.073	0.000	0.000	0.000	0.000
413	A	413	SER	0	-0.028	-0.022	43.301	0.070	0.070	0.000	0.000	0.000	0.000
414	A	414	LEU	0	0.035	0.019	36.596	-0.104	-0.104	0.000	0.000	0.000	0.000
415	A	415	GLU	-1	-0.921	-0.957	39.985	-7.157	-7.157	0.000	0.000	0.000	0.000
416	A	416	GLU	-1	-0.795	-0.890	42.132	-7.317	-7.317	0.000	0.000	0.000	0.000
417	A	417	ALA	0	0.016	0.000	37.680	-0.058	-0.058	0.000	0.000	0.000	0.000
418	A	418	LEU	0	-0.028	-0.015	35.735	-0.205	-0.205	0.000	0.000	0.000	0.000
419	A	419	ASN	0	0.002	0.000	38.401	-0.036	-0.036	0.000	0.000	0.000	0.000
420	A	420	ALA	0	-0.023	-0.010	39.307	0.042	0.042	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.032	-0.032	32.389	-0.082	-0.082	0.000	0.000	0.000	0.000
422	A	422	ASP	-1	-0.892	-0.916	36.062	-8.220	-8.220	0.000	0.000	0.000	0.000
423	A	423	LEU	0	-0.015	-0.002	38.351	-0.011	-0.011	0.000	0.000	0.000	0.000
424	A	424	ASP	-1	-0.858	-0.911	37.528	-8.587	-8.587	0.000	0.000	0.000	0.000
425	A	425	ARG	1	0.721	0.803	34.302	8.466	8.466	0.000	0.000	0.000	0.000
426	A	426	GLU	-1	-0.817	-0.912	33.186	-9.330	-9.330	0.000	0.000	0.000	0.000
427	A	427	PHE	0	-0.061	-0.033	31.181	-0.316	-0.316	0.000	0.000	0.000	0.000
428	A	428	LEU	0	-0.006	-0.001	28.692	-0.384	-0.384	0.000	0.000	0.000	0.000
429	A	429	LYS	1	0.824	0.899	28.282	8.780	8.780	0.000	0.000	0.000	0.000
430	A	430	ALA	0	-0.024	0.000	29.542	-0.125	-0.125	0.000	0.000	0.000	0.000
431	A	431	GLY	0	-0.025	-0.033	26.184	-0.370	-0.370	0.000	0.000	0.000	0.000
432	A	432	GLY	0	-0.008	0.009	25.191	-0.427	-0.427	0.000	0.000	0.000	0.000
433	A	433	VAL	0	-0.079	-0.032	23.023	-0.408	-0.408	0.000	0.000	0.000	0.000
434	A	434	PHE	0	0.034	0.007	24.186	-0.414	-0.414	0.000	0.000	0.000	0.000
435	A	435	THR	0	-0.001	-0.012	26.557	0.324	0.324	0.000	0.000	0.000	0.000
436	A	436	ASP	-1	-0.776	-0.882	29.112	-9.260	-9.260	0.000	0.000	0.000	0.000
437	A	437	GLU	-1	-0.843	-0.925	30.583	-9.889	-9.889	0.000	0.000	0.000	0.000
438	A	438	ALA	0	-0.024	-0.007	27.337	-0.006	-0.006	0.000	0.000	0.000	0.000
439	A	439	ILE	0	-0.019	-0.005	29.288	0.001	0.001	0.000	0.000	0.000	0.000
440	A	440	ASP	-1	-0.780	-0.872	31.859	-8.701	-8.701	0.000	0.000	0.000	0.000
441	A	441	ALA	0	-0.021	-0.003	30.759	0.205	0.205	0.000	0.000	0.000	0.000
442	A	442	TYR	0	-0.049	-0.039	29.094	-0.009	-0.009	0.000	0.000	0.000	0.000
443	A	443	ILE	0	0.016	-0.007	31.921	0.190	0.190	0.000	0.000	0.000	0.000
444	A	444	ALA	0	-0.016	-0.003	35.553	0.233	0.233	0.000	0.000	0.000	0.000
445	A	445	LEU	0	-0.015	-0.012	30.695	0.139	0.139	0.000	0.000	0.000	0.000
446	A	446	ARG	1	0.824	0.895	30.301	10.080	10.080	0.000	0.000	0.000	0.000
447	A	447	ARG	1	0.938	0.971	36.199	7.936	7.936	0.000	0.000	0.000	0.000
448	A	448	GLU	-1	-0.904	-0.938	36.450	-8.547	-8.547	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.827	-0.905	34.622	-9.258	-9.258	0.000	0.000	0.000	0.000
450	A	450	ASP	-1	-0.876	-0.965	39.099	-7.365	-7.365	0.000	0.000	0.000	0.000
451	A	451	ASP	-1	-0.823	-0.891	41.654	-7.086	-7.086	0.000	0.000	0.000	0.000
452	A	452	ARG	1	0.904	0.949	41.436	7.664	7.664	0.000	0.000	0.000	0.000
453	A	453	VAL	0	-0.078	-0.033	42.159	0.127	0.127	0.000	0.000	0.000	0.000
454	A	454	ARG	1	0.864	0.926	44.987	7.072	7.072	0.000	0.000	0.000	0.000
455	A	455	MET	0	-0.035	-0.008	47.357	0.128	0.128	0.000	0.000	0.000	0.000
456	A	456	THR	0	-0.090	-0.052	46.679	0.099	0.099	0.000	0.000	0.000	0.000
457	A	457	PRO	0	0.004	0.008	49.269	-0.044	-0.044	0.000	0.000	0.000	0.000
458	A	458	HIS	0	0.035	0.015	48.321	-0.021	-0.021	0.000	0.000	0.000	0.000
459	A	459	PRO	0	-0.002	-0.012	50.477	0.129	0.129	0.000	0.000	0.000	0.000
460	A	460	VAL	0	0.031	0.004	52.555	0.103	0.103	0.000	0.000	0.000	0.000
461	A	461	GLU	-1	-0.861	-0.925	53.657	-5.973	-5.973	0.000	0.000	0.000	0.000
462	A	462	PHE	0	-0.063	-0.033	54.873	0.131	0.131	0.000	0.000	0.000	0.000
463	A	463	GLU	-1	-0.981	-0.989	56.480	-5.596	-5.596	0.000	0.000	0.000	0.000
464	A	464	LEU	0	-0.043	-0.023	56.672	0.093	0.093	0.000	0.000	0.000	0.000
465	A	465	TYR	0	-0.012	-0.011	57.177	0.053	0.053	0.000	0.000	0.000	0.000
466	A	466	TYR	0	-0.030	-0.005	61.468	0.039	0.039	0.000	0.000	0.000	0.000
467	A	467	SER	0	-0.122	-0.067	63.034	0.060	0.060	0.000	0.000	0.000	0.000
468	A	468	VAL	-1	-0.929	-0.939	64.335	-4.722	-4.722	0.000	0.000	0.000	0.000

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