FMO DATABASE

FMODB ID: ML2YZ

Calculation Name: 3GEH-A-Xray547

Preferred Name:

Target Type:

Ligand Name: n-{[4-({[(6r)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-l-glutamic acid | guanosine-5'-diphosphate | zinc ion

Ligand 3-letter code: FON | GDP | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3GEH

Chain ID: A

ChEMBL ID:

UniProt ID: Q8YN91

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	442
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6773770.185945
FMO2-HF: Nuclear repulsion	6607151.134593
FMO2-HF: Total energy	-166619.051353
FMO2-MP2: Total energy	-167109.487287

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:-2:GLY)

Summations of interaction energy for fragment #1(A:-2:GLY)

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.
-163.744	-162.813	-0.008	-0.645	-0.278	-0.003

Interaction energy analysis for fragmet #1(A:-2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.801 / q_NPA : 0.881

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	0	HIS	1	0.825	0.908	3.716	33.457	34.388	-0.008	-0.645	-0.278	-0.003
4	A	1	MET	0	0.066	0.023	6.312	-0.009	-0.009	0.000	0.000	0.000	0.000
5	A	2	ALA	0	0.000	0.019	8.599	3.128	3.128	0.000	0.000	0.000	0.000
6	A	3	ILE	0	-0.024	-0.006	9.039	-2.733	-2.733	0.000	0.000	0.000	0.000
7	A	4	THR	0	-0.023	-0.014	8.006	1.027	1.027	0.000	0.000	0.000	0.000
8	A	5	GLY	0	0.025	0.017	10.807	1.765	1.765	0.000	0.000	0.000	0.000
9	A	6	THR	0	-0.003	0.009	12.538	0.751	0.751	0.000	0.000	0.000	0.000
10	A	7	ILE	0	-0.029	-0.005	12.500	-0.787	-0.787	0.000	0.000	0.000	0.000
11	A	8	ALA	0	0.041	0.013	15.407	1.273	1.273	0.000	0.000	0.000	0.000
12	A	9	ALA	0	0.018	0.003	17.399	-0.895	-0.895	0.000	0.000	0.000	0.000
13	A	10	ILE	0	0.014	0.007	19.728	0.538	0.538	0.000	0.000	0.000	0.000
14	A	11	ALA	0	-0.015	-0.011	22.318	-0.435	-0.435	0.000	0.000	0.000	0.000
15	A	12	THR	0	0.021	0.016	24.176	0.323	0.323	0.000	0.000	0.000	0.000
16	A	13	ALA	0	0.016	0.013	26.734	-0.252	-0.252	0.000	0.000	0.000	0.000
17	A	14	ILE	0	-0.009	-0.007	26.548	0.275	0.275	0.000	0.000	0.000	0.000
18	A	15	VAL	0	0.032	0.012	29.897	-0.132	-0.132	0.000	0.000	0.000	0.000
19	A	16	PRO	0	-0.029	-0.025	32.699	0.114	0.114	0.000	0.000	0.000	0.000
20	A	17	GLN	0	-0.054	-0.036	34.811	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	18	GLN	0	0.031	0.022	36.297	0.289	0.289	0.000	0.000	0.000	0.000
22	A	19	GLY	0	0.052	0.036	35.500	-0.270	-0.270	0.000	0.000	0.000	0.000
23	A	20	SER	0	-0.038	-0.027	36.796	0.024	0.024	0.000	0.000	0.000	0.000
24	A	21	VAL	0	-0.011	-0.012	33.292	0.090	0.090	0.000	0.000	0.000	0.000
25	A	22	GLY	0	-0.003	0.015	30.396	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	23	ILE	0	-0.021	-0.008	26.279	0.070	0.070	0.000	0.000	0.000	0.000
27	A	24	VAL	0	0.002	0.009	22.863	-0.424	-0.424	0.000	0.000	0.000	0.000
28	A	25	ARG	1	0.839	0.925	21.194	14.170	14.170	0.000	0.000	0.000	0.000
29	A	26	VAL	0	0.004	-0.012	19.451	-0.729	-0.729	0.000	0.000	0.000	0.000
30	A	27	SER	0	-0.019	-0.030	17.788	1.072	1.072	0.000	0.000	0.000	0.000
31	A	28	GLY	0	0.069	0.031	17.202	-1.283	-1.283	0.000	0.000	0.000	0.000
32	A	29	SER	0	-0.010	-0.006	17.652	0.746	0.746	0.000	0.000	0.000	0.000
33	A	30	GLN	0	0.022	0.002	18.254	0.813	0.813	0.000	0.000	0.000	0.000
34	A	31	ALA	0	-0.008	0.005	20.637	0.568	0.568	0.000	0.000	0.000	0.000
35	A	32	ILE	0	0.039	0.001	21.994	0.522	0.522	0.000	0.000	0.000	0.000
36	A	33	ALA	0	-0.021	-0.005	23.545	0.489	0.489	0.000	0.000	0.000	0.000
37	A	34	ILE	0	0.033	0.028	19.961	0.412	0.412	0.000	0.000	0.000	0.000
38	A	35	ALA	0	0.024	0.005	24.536	0.399	0.399	0.000	0.000	0.000	0.000
39	A	36	GLN	0	-0.068	-0.036	27.543	0.555	0.555	0.000	0.000	0.000	0.000
40	A	37	THR	0	-0.061	-0.038	26.544	0.284	0.284	0.000	0.000	0.000	0.000
41	A	38	LEU	0	0.000	0.011	25.162	0.301	0.301	0.000	0.000	0.000	0.000
42	A	39	PHE	0	-0.046	-0.024	29.522	0.273	0.273	0.000	0.000	0.000	0.000
43	A	40	ASP	-1	-0.874	-0.920	32.106	-8.331	-8.331	0.000	0.000	0.000	0.000
44	A	41	ALA	0	0.072	0.035	35.733	0.076	0.076	0.000	0.000	0.000	0.000
45	A	42	PRO	0	-0.014	-0.007	37.549	0.155	0.155	0.000	0.000	0.000	0.000
46	A	43	GLY	0	0.006	-0.003	41.388	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	44	LYS	1	0.895	0.950	40.852	7.264	7.264	0.000	0.000	0.000	0.000
48	A	45	GLN	0	0.027	0.015	38.856	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	46	VAL	0	0.005	0.001	38.011	-0.137	-0.137	0.000	0.000	0.000	0.000
50	A	47	TRP	0	0.043	0.014	30.265	-0.164	-0.164	0.000	0.000	0.000	0.000
51	A	48	GLU	-1	-0.901	-0.957	33.478	-8.621	-8.621	0.000	0.000	0.000	0.000
52	A	49	SER	0	-0.002	-0.025	30.816	-0.318	-0.318	0.000	0.000	0.000	0.000
53	A	50	HIS	0	-0.037	-0.008	30.047	0.503	0.503	0.000	0.000	0.000	0.000
54	A	51	ARG	1	0.863	0.962	33.396	8.720	8.720	0.000	0.000	0.000	0.000
55	A	52	ILE	0	0.025	0.010	33.775	-0.291	-0.291	0.000	0.000	0.000	0.000
56	A	53	LEU	0	-0.014	-0.006	34.096	0.269	0.269	0.000	0.000	0.000	0.000
57	A	54	TYR	0	-0.020	-0.038	35.895	-0.147	-0.147	0.000	0.000	0.000	0.000
58	A	55	GLY	0	0.032	-0.003	36.889	0.096	0.096	0.000	0.000	0.000	0.000
59	A	56	TYR	0	-0.053	-0.023	36.212	0.023	0.023	0.000	0.000	0.000	0.000
60	A	57	ILE	0	0.031	0.032	29.513	-0.122	-0.122	0.000	0.000	0.000	0.000
61	A	58	ARG	1	0.800	0.867	32.331	8.715	8.715	0.000	0.000	0.000	0.000
62	A	59	HIS	0	-0.011	0.011	28.997	0.168	0.168	0.000	0.000	0.000	0.000
63	A	60	PRO	0	0.055	0.044	29.146	-0.292	-0.292	0.000	0.000	0.000	0.000
64	A	61	GLN	0	0.048	0.023	29.538	-0.164	-0.164	0.000	0.000	0.000	0.000
65	A	62	THR	0	-0.010	-0.021	31.333	0.339	0.339	0.000	0.000	0.000	0.000
66	A	63	ARG	1	0.941	0.957	34.889	8.908	8.908	0.000	0.000	0.000	0.000
67	A	64	GLN	0	-0.012	0.008	35.121	0.168	0.168	0.000	0.000	0.000	0.000
68	A	65	ILE	0	-0.037	-0.020	34.885	-0.210	-0.210	0.000	0.000	0.000	0.000
69	A	66	VAL	0	-0.020	-0.004	30.144	0.038	0.038	0.000	0.000	0.000	0.000
70	A	67	ASP	-1	-0.754	-0.865	33.129	-9.175	-9.175	0.000	0.000	0.000	0.000
71	A	68	GLU	-1	-0.899	-0.911	34.881	-7.841	-7.841	0.000	0.000	0.000	0.000
72	A	69	ALA	0	-0.023	-0.015	32.812	-0.055	-0.055	0.000	0.000	0.000	0.000
73	A	70	LEU	0	-0.008	-0.002	34.224	0.230	0.230	0.000	0.000	0.000	0.000
74	A	71	LEU	0	-0.020	0.008	28.914	-0.382	-0.382	0.000	0.000	0.000	0.000
75	A	72	LEU	0	-0.001	0.001	29.986	0.333	0.333	0.000	0.000	0.000	0.000
76	A	73	LEU	0	0.002	0.009	28.809	-0.505	-0.505	0.000	0.000	0.000	0.000
77	A	74	MET	0	-0.036	-0.031	26.803	0.371	0.371	0.000	0.000	0.000	0.000
78	A	75	LYS	1	0.895	0.938	26.009	11.133	11.133	0.000	0.000	0.000	0.000
79	A	76	ALA	0	0.011	0.008	26.199	0.290	0.290	0.000	0.000	0.000	0.000
80	A	77	PRO	0	0.032	0.019	24.485	-0.277	-0.277	0.000	0.000	0.000	0.000
81	A	78	ARG	1	0.854	0.926	25.542	9.866	9.866	0.000	0.000	0.000	0.000
82	A	79	SER	0	0.013	-0.019	23.234	0.316	0.316	0.000	0.000	0.000	0.000
83	A	80	TYR	0	0.045	0.010	20.639	0.262	0.262	0.000	0.000	0.000	0.000
84	A	81	THR	0	0.041	0.008	18.280	0.109	0.109	0.000	0.000	0.000	0.000
85	A	82	ARG	1	0.799	0.919	19.694	12.614	12.614	0.000	0.000	0.000	0.000
86	A	83	GLU	-1	-0.751	-0.837	16.319	-19.280	-19.280	0.000	0.000	0.000	0.000
87	A	84	ASP	-1	-0.757	-0.853	20.828	-11.884	-11.884	0.000	0.000	0.000	0.000
88	A	85	VAL	0	-0.023	-0.020	21.444	-0.690	-0.690	0.000	0.000	0.000	0.000
89	A	86	VAL	0	-0.029	-0.014	23.490	0.676	0.676	0.000	0.000	0.000	0.000
90	A	87	GLU	-1	-0.836	-0.906	24.477	-12.407	-12.407	0.000	0.000	0.000	0.000
91	A	88	PHE	0	0.018	0.007	24.647	0.533	0.533	0.000	0.000	0.000	0.000
92	A	89	HIS	0	-0.031	-0.027	28.747	0.083	0.083	0.000	0.000	0.000	0.000
93	A	90	CYS	0	-0.019	-0.008	29.581	0.259	0.259	0.000	0.000	0.000	0.000
94	A	91	HIS	1	0.870	0.891	32.389	8.571	8.571	0.000	0.000	0.000	0.000
95	A	92	GLY	0	-0.052	-0.011	31.897	0.072	0.072	0.000	0.000	0.000	0.000
96	A	93	GLY	0	0.091	0.066	32.672	0.140	0.140	0.000	0.000	0.000	0.000
97	A	94	ILE	0	0.031	-0.004	30.334	-0.307	-0.307	0.000	0.000	0.000	0.000
98	A	95	ILE	0	-0.013	0.006	29.819	-0.339	-0.339	0.000	0.000	0.000	0.000
99	A	96	ALA	0	0.040	0.018	29.820	-0.360	-0.360	0.000	0.000	0.000	0.000
100	A	97	VAL	0	0.054	0.026	27.085	-0.219	-0.219	0.000	0.000	0.000	0.000
101	A	98	GLN	0	-0.021	-0.015	25.220	-0.840	-0.840	0.000	0.000	0.000	0.000
102	A	99	GLN	0	-0.024	-0.013	25.366	-0.178	-0.178	0.000	0.000	0.000	0.000
103	A	100	VAL	0	0.039	0.005	26.117	-0.188	-0.188	0.000	0.000	0.000	0.000
104	A	101	LEU	0	0.015	0.024	19.515	-0.330	-0.330	0.000	0.000	0.000	0.000
105	A	102	GLN	0	-0.055	-0.040	21.854	-0.984	-0.984	0.000	0.000	0.000	0.000
106	A	103	LEU	0	0.031	0.013	22.562	-0.341	-0.341	0.000	0.000	0.000	0.000
107	A	104	CYS	0	-0.061	-0.022	21.272	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	105	LEU	0	-0.039	-0.015	16.595	-0.657	-0.657	0.000	0.000	0.000	0.000
109	A	106	GLU	-1	-0.887	-0.929	19.136	-13.207	-13.207	0.000	0.000	0.000	0.000
110	A	107	SER	0	-0.073	-0.037	21.772	0.286	0.286	0.000	0.000	0.000	0.000
111	A	108	GLY	0	-0.019	-0.009	18.067	0.092	0.092	0.000	0.000	0.000	0.000
112	A	109	ALA	0	-0.070	-0.025	16.616	-0.898	-0.898	0.000	0.000	0.000	0.000
113	A	110	ARG	1	0.828	0.891	9.247	29.949	29.949	0.000	0.000	0.000	0.000
114	A	111	LEU	0	0.013	0.000	13.849	0.769	0.769	0.000	0.000	0.000	0.000
115	A	112	ALA	0	-0.038	-0.017	12.698	-1.961	-1.961	0.000	0.000	0.000	0.000
116	A	113	GLN	0	-0.009	-0.015	8.111	-1.389	-1.389	0.000	0.000	0.000	0.000
117	A	114	PRO	0	0.016	-0.008	12.632	0.734	0.734	0.000	0.000	0.000	0.000
118	A	115	GLY	0	0.060	0.053	14.222	-1.099	-1.099	0.000	0.000	0.000	0.000
119	A	116	GLU	-1	-0.773	-0.871	10.664	-28.607	-28.607	0.000	0.000	0.000	0.000
120	A	117	PHE	0	-0.029	-0.025	13.881	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	118	THR	0	0.009	-0.003	17.180	0.664	0.664	0.000	0.000	0.000	0.000
122	A	119	LEU	0	0.006	0.025	11.228	0.213	0.213	0.000	0.000	0.000	0.000
123	A	120	ARG	1	0.788	0.872	11.578	22.776	22.776	0.000	0.000	0.000	0.000
124	A	121	ALA	0	-0.031	-0.010	15.776	0.550	0.550	0.000	0.000	0.000	0.000
125	A	122	PHE	0	-0.023	0.002	15.400	0.488	0.488	0.000	0.000	0.000	0.000
126	A	123	LEU	0	0.009	0.003	11.447	0.200	0.200	0.000	0.000	0.000	0.000
127	A	124	ASN	0	-0.058	-0.026	16.186	-0.112	-0.112	0.000	0.000	0.000	0.000
128	A	125	GLY	0	0.060	0.030	19.072	1.017	1.017	0.000	0.000	0.000	0.000
129	A	126	ARG	1	0.792	0.893	21.501	14.111	14.111	0.000	0.000	0.000	0.000
130	A	127	LEU	0	-0.062	-0.025	21.237	0.651	0.651	0.000	0.000	0.000	0.000
131	A	128	ASP	-1	-0.704	-0.840	21.916	-13.515	-13.515	0.000	0.000	0.000	0.000
132	A	129	LEU	0	-0.009	-0.011	16.812	-0.292	-0.292	0.000	0.000	0.000	0.000
133	A	130	THR	0	-0.030	-0.025	20.854	0.200	0.200	0.000	0.000	0.000	0.000
134	A	131	GLN	0	-0.046	-0.030	24.278	-0.128	-0.128	0.000	0.000	0.000	0.000
135	A	132	ALA	0	-0.016	-0.002	19.708	0.099	0.099	0.000	0.000	0.000	0.000
136	A	133	GLU	-1	-0.771	-0.850	20.770	-14.232	-14.232	0.000	0.000	0.000	0.000
137	A	134	SER	0	-0.025	-0.012	22.344	0.360	0.360	0.000	0.000	0.000	0.000
138	A	135	ILE	0	-0.008	-0.013	21.891	0.441	0.441	0.000	0.000	0.000	0.000
139	A	136	ALA	0	-0.048	-0.026	21.741	0.111	0.111	0.000	0.000	0.000	0.000
140	A	137	ASP	-1	-0.807	-0.901	23.890	-11.706	-11.706	0.000	0.000	0.000	0.000
141	A	138	LEU	0	-0.057	-0.040	27.006	0.409	0.409	0.000	0.000	0.000	0.000
142	A	139	VAL	0	-0.052	-0.033	25.518	0.284	0.284	0.000	0.000	0.000	0.000
143	A	140	GLY	0	0.010	0.023	27.739	0.041	0.041	0.000	0.000	0.000	0.000
144	A	141	ALA	0	-0.030	-0.009	28.457	0.274	0.274	0.000	0.000	0.000	0.000
145	A	142	ARG	1	0.804	0.893	31.246	9.799	9.799	0.000	0.000	0.000	0.000
146	A	143	SER	0	0.042	0.010	35.034	0.195	0.195	0.000	0.000	0.000	0.000
147	A	144	PRO	0	0.029	0.012	36.539	-0.231	-0.231	0.000	0.000	0.000	0.000
148	A	145	GLN	0	0.069	0.028	37.812	-0.193	-0.193	0.000	0.000	0.000	0.000
149	A	146	ALA	0	0.047	0.047	33.300	-0.137	-0.137	0.000	0.000	0.000	0.000
150	A	147	ALA	0	0.011	0.003	33.125	-0.304	-0.304	0.000	0.000	0.000	0.000
151	A	148	GLN	0	-0.081	-0.045	33.772	-0.223	-0.223	0.000	0.000	0.000	0.000
152	A	149	THR	0	0.007	-0.007	32.289	-0.063	-0.063	0.000	0.000	0.000	0.000
153	A	150	ALA	0	-0.027	0.004	29.518	-0.245	-0.245	0.000	0.000	0.000	0.000
154	A	151	LEU	0	-0.014	-0.015	30.222	-0.292	-0.292	0.000	0.000	0.000	0.000
155	A	152	ALA	0	-0.018	-0.006	32.633	-0.046	-0.046	0.000	0.000	0.000	0.000
156	A	153	GLY	0	0.027	0.014	29.148	-0.043	-0.043	0.000	0.000	0.000	0.000
157	A	154	LEU	0	0.008	0.008	27.709	-0.171	-0.171	0.000	0.000	0.000	0.000
158	A	155	GLN	0	-0.045	-0.047	29.098	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	156	GLY	0	0.017	0.018	29.449	0.132	0.132	0.000	0.000	0.000	0.000
160	A	157	LYS	1	0.872	0.943	30.465	8.857	8.857	0.000	0.000	0.000	0.000
161	A	158	LEU	0	0.030	0.020	27.843	0.179	0.179	0.000	0.000	0.000	0.000
162	A	159	ALA	0	0.036	0.014	27.288	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	160	HIS	0	-0.034	-0.011	28.549	-0.282	-0.282	0.000	0.000	0.000	0.000
164	A	161	PRO	0	0.037	0.019	31.657	0.000	0.000	0.000	0.000	0.000	0.000
165	A	162	ILE	0	0.037	0.027	27.081	0.019	0.019	0.000	0.000	0.000	0.000
166	A	163	ARG	1	0.898	0.945	25.106	12.028	12.028	0.000	0.000	0.000	0.000
167	A	164	GLN	0	-0.043	-0.012	29.214	0.005	0.005	0.000	0.000	0.000	0.000
168	A	165	LEU	0	0.007	0.005	32.099	0.077	0.077	0.000	0.000	0.000	0.000
169	A	166	ARG	1	0.873	0.922	24.122	12.962	12.962	0.000	0.000	0.000	0.000
170	A	167	ALA	0	-0.040	-0.017	30.104	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	168	ASN	0	0.052	0.018	32.018	0.075	0.075	0.000	0.000	0.000	0.000
172	A	169	CYS	0	-0.030	-0.014	31.377	0.174	0.174	0.000	0.000	0.000	0.000
173	A	170	LEU	0	-0.022	-0.023	27.835	-0.050	-0.050	0.000	0.000	0.000	0.000
174	A	171	ASP	-1	-0.912	-0.945	32.125	-8.798	-8.798	0.000	0.000	0.000	0.000
175	A	172	ILE	0	0.031	0.014	35.788	0.073	0.073	0.000	0.000	0.000	0.000
176	A	173	LEU	0	-0.064	-0.013	31.100	0.067	0.067	0.000	0.000	0.000	0.000
177	A	174	ALA	0	-0.003	-0.017	34.170	0.077	0.077	0.000	0.000	0.000	0.000
178	A	175	GLU	-1	-0.910	-0.954	35.403	-7.654	-7.654	0.000	0.000	0.000	0.000
179	A	176	ILE	0	-0.031	-0.010	36.254	0.201	0.201	0.000	0.000	0.000	0.000
180	A	177	GLU	-1	-0.878	-0.945	31.782	-10.131	-10.131	0.000	0.000	0.000	0.000
181	A	178	ALA	0	0.016	0.014	36.298	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	179	ARG	1	0.802	0.888	38.844	7.615	7.615	0.000	0.000	0.000	0.000
183	A	180	ILE	0	-0.082	-0.026	36.789	0.141	0.141	0.000	0.000	0.000	0.000
184	A	181	ASP	-1	-0.970	-0.980	36.754	-8.722	-8.722	0.000	0.000	0.000	0.000
185	A	182	PHE	0	-0.073	-0.030	38.659	0.024	0.024	0.000	0.000	0.000	0.000
186	A	183	GLU	-1	-0.956	-0.971	42.632	-6.974	-6.974	0.000	0.000	0.000	0.000
187	A	184	GLU	-1	-0.974	-1.002	45.935	-6.330	-6.330	0.000	0.000	0.000	0.000
188	A	185	ASP	-1	-0.975	-0.982	45.271	-7.213	-7.213	0.000	0.000	0.000	0.000
189	A	186	LEU	0	-0.036	-0.020	42.262	-0.072	-0.072	0.000	0.000	0.000	0.000
190	A	187	PRO	0	-0.004	0.015	46.789	0.049	0.049	0.000	0.000	0.000	0.000
191	A	188	PRO	0	0.020	-0.009	46.993	-0.154	-0.154	0.000	0.000	0.000	0.000
192	A	189	LEU	0	-0.006	0.003	41.675	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	190	ASP	-1	-0.878	-0.923	45.844	-6.439	-6.439	0.000	0.000	0.000	0.000
194	A	191	ASP	-1	-0.809	-0.920	45.744	-7.091	-7.091	0.000	0.000	0.000	0.000
195	A	192	GLU	-1	-0.962	-0.990	45.794	-6.476	-6.476	0.000	0.000	0.000	0.000
196	A	193	ALA	0	0.000	0.003	46.691	-0.058	-0.058	0.000	0.000	0.000	0.000
197	A	194	ILE	0	0.026	0.007	41.212	-0.144	-0.144	0.000	0.000	0.000	0.000
198	A	195	ILE	0	-0.022	-0.010	41.855	-0.178	-0.178	0.000	0.000	0.000	0.000
199	A	196	SER	0	-0.027	-0.005	43.406	-0.065	-0.065	0.000	0.000	0.000	0.000
200	A	197	ASP	-1	-0.887	-0.946	40.452	-7.678	-7.678	0.000	0.000	0.000	0.000
201	A	198	ILE	0	-0.035	-0.019	36.979	-0.240	-0.240	0.000	0.000	0.000	0.000
202	A	199	GLU	-1	-0.893	-0.936	39.408	-7.569	-7.569	0.000	0.000	0.000	0.000
203	A	200	ASN	0	-0.064	-0.029	41.379	0.041	0.041	0.000	0.000	0.000	0.000
204	A	201	ILE	0	-0.018	-0.020	34.770	-0.144	-0.144	0.000	0.000	0.000	0.000
205	A	202	ALA	0	0.036	0.006	36.502	-0.227	-0.227	0.000	0.000	0.000	0.000
206	A	203	ALA	0	-0.019	-0.005	37.678	-0.064	-0.064	0.000	0.000	0.000	0.000
207	A	204	GLU	-1	-0.882	-0.942	36.469	-8.805	-8.805	0.000	0.000	0.000	0.000
208	A	205	ILE	0	0.012	-0.003	32.379	-0.160	-0.160	0.000	0.000	0.000	0.000
209	A	206	SER	0	-0.021	-0.006	34.470	-0.158	-0.158	0.000	0.000	0.000	0.000
210	A	207	GLN	0	-0.040	-0.009	37.019	0.013	0.013	0.000	0.000	0.000	0.000
211	A	208	LEU	0	0.002	-0.001	31.965	-0.058	-0.058	0.000	0.000	0.000	0.000
212	A	209	LEU	0	-0.024	-0.004	31.170	-0.102	-0.102	0.000	0.000	0.000	0.000
213	A	210	ALA	0	-0.004	0.010	34.379	0.008	0.008	0.000	0.000	0.000	0.000
214	A	211	THR	0	-0.059	-0.037	34.210	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	212	LYS	1	0.881	0.926	30.190	10.058	10.058	0.000	0.000	0.000	0.000
216	A	213	ASP	-1	-0.866	-0.939	33.107	-8.891	-8.891	0.000	0.000	0.000	0.000
217	A	214	LYS	1	0.890	0.934	35.311	8.121	8.121	0.000	0.000	0.000	0.000
218	A	215	GLY	0	0.031	0.007	32.087	-0.041	-0.041	0.000	0.000	0.000	0.000
219	A	216	GLU	-1	-0.783	-0.876	29.286	-11.064	-11.064	0.000	0.000	0.000	0.000
220	A	217	LEU	0	0.001	-0.002	31.819	-0.108	-0.108	0.000	0.000	0.000	0.000
221	A	218	LEU	0	-0.056	-0.026	33.918	0.044	0.044	0.000	0.000	0.000	0.000
222	A	219	ARG	1	0.752	0.879	27.177	10.836	10.836	0.000	0.000	0.000	0.000
223	A	220	THR	0	-0.052	-0.026	30.447	-0.225	-0.225	0.000	0.000	0.000	0.000
224	A	221	GLY	0	0.002	0.010	31.305	0.018	0.018	0.000	0.000	0.000	0.000
225	A	222	LEU	0	-0.009	-0.008	34.824	-0.097	-0.097	0.000	0.000	0.000	0.000
226	A	223	LYS	1	0.878	0.954	32.773	9.330	9.330	0.000	0.000	0.000	0.000
227	A	224	VAL	0	0.049	0.016	37.525	0.137	0.137	0.000	0.000	0.000	0.000
228	A	225	ALA	0	0.028	0.018	41.249	-0.055	-0.055	0.000	0.000	0.000	0.000
229	A	226	ILE	0	0.024	0.014	43.230	0.157	0.157	0.000	0.000	0.000	0.000
230	A	227	VAL	0	0.018	0.017	46.389	0.018	0.018	0.000	0.000	0.000	0.000
231	A	228	GLY	0	0.096	0.035	48.872	0.097	0.097	0.000	0.000	0.000	0.000
232	A	229	ARG	1	0.880	0.948	52.315	5.331	5.331	0.000	0.000	0.000	0.000
233	A	230	PRO	0	0.000	-0.016	54.671	-0.063	-0.063	0.000	0.000	0.000	0.000
234	A	231	ASN	0	-0.014	-0.017	55.798	0.001	0.001	0.000	0.000	0.000	0.000
235	A	232	VAL	0	0.020	0.035	55.470	0.095	0.095	0.000	0.000	0.000	0.000
236	A	233	GLY	0	0.027	0.017	55.638	0.045	0.045	0.000	0.000	0.000	0.000
237	A	234	LYS	1	0.874	0.938	49.647	6.228	6.228	0.000	0.000	0.000	0.000
238	A	235	SER	0	0.080	0.032	49.618	-0.044	-0.044	0.000	0.000	0.000	0.000
239	A	236	SER	0	-0.052	-0.023	51.007	-0.024	-0.024	0.000	0.000	0.000	0.000
240	A	237	LEU	0	0.034	0.019	50.131	0.024	0.024	0.000	0.000	0.000	0.000
241	A	238	LEU	0	0.033	0.018	44.840	0.008	0.008	0.000	0.000	0.000	0.000
242	A	239	ASN	0	-0.004	-0.003	48.667	-0.150	-0.150	0.000	0.000	0.000	0.000
243	A	240	ALA	0	-0.059	-0.029	50.702	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	241	TRP	0	0.020	0.005	44.312	0.006	0.006	0.000	0.000	0.000	0.000
245	A	242	SER	0	0.051	0.001	45.920	-0.090	-0.090	0.000	0.000	0.000	0.000
246	A	243	GLN	0	-0.117	-0.078	47.287	0.029	0.029	0.000	0.000	0.000	0.000
247	A	244	SER	0	-0.055	-0.020	49.573	0.057	0.057	0.000	0.000	0.000	0.000
248	A	245	ASP	-1	-0.737	-0.862	45.139	-6.837	-6.837	0.000	0.000	0.000	0.000
249	A	246	ARG	1	0.755	0.879	43.370	6.792	6.792	0.000	0.000	0.000	0.000
250	A	247	ALA	0	0.002	-0.006	38.788	0.028	0.028	0.000	0.000	0.000	0.000
251	A	248	ILE	0	-0.068	-0.025	37.278	-0.118	-0.118	0.000	0.000	0.000	0.000
252	A	249	VAL	0	0.023	0.003	41.269	0.163	0.163	0.000	0.000	0.000	0.000
253	A	250	THR	0	-0.056	-0.029	41.635	0.240	0.240	0.000	0.000	0.000	0.000
254	A	251	ASP	-1	-0.928	-0.959	42.540	-7.562	-7.562	0.000	0.000	0.000	0.000
255	A	252	LEU	0	0.015	-0.004	36.493	-0.088	-0.088	0.000	0.000	0.000	0.000
256	A	253	PRO	0	-0.010	-0.015	36.841	-0.141	-0.141	0.000	0.000	0.000	0.000
257	A	254	GLY	0	-0.017	-0.001	34.266	-0.031	-0.031	0.000	0.000	0.000	0.000
258	A	255	THR	0	-0.030	0.002	35.101	-0.161	-0.161	0.000	0.000	0.000	0.000
259	A	256	THR	0	-0.013	-0.029	36.858	0.156	0.156	0.000	0.000	0.000	0.000
260	A	257	ARG	1	0.982	0.958	39.122	6.994	6.994	0.000	0.000	0.000	0.000
261	A	258	ASP	-1	-0.819	-0.878	38.280	-8.192	-8.192	0.000	0.000	0.000	0.000
262	A	259	VAL	0	0.029	0.026	34.888	0.011	0.011	0.000	0.000	0.000	0.000
263	A	260	VAL	0	-0.037	-0.024	38.208	0.006	0.006	0.000	0.000	0.000	0.000
264	A	261	GLU	-1	-0.873	-0.899	40.900	-6.771	-6.771	0.000	0.000	0.000	0.000
265	A	262	SER	0	-0.003	-0.005	39.059	0.015	0.015	0.000	0.000	0.000	0.000
266	A	263	GLN	0	0.014	0.017	33.887	-0.061	-0.061	0.000	0.000	0.000	0.000
267	A	264	LEU	0	0.012	0.010	38.942	0.117	0.117	0.000	0.000	0.000	0.000
268	A	265	VAL	0	-0.053	-0.025	40.208	-0.227	-0.227	0.000	0.000	0.000	0.000
269	A	266	VAL	0	0.065	0.052	41.843	0.164	0.164	0.000	0.000	0.000	0.000
270	A	267	GLY	0	0.036	0.015	43.157	-0.112	-0.112	0.000	0.000	0.000	0.000
271	A	268	GLY	0	-0.049	-0.029	41.555	-0.053	-0.053	0.000	0.000	0.000	0.000
272	A	269	ILE	0	0.010	0.002	38.113	-0.308	-0.308	0.000	0.000	0.000	0.000
273	A	270	PRO	0	-0.011	-0.003	34.847	0.166	0.166	0.000	0.000	0.000	0.000
274	A	271	VAL	0	-0.008	0.002	37.665	-0.069	-0.069	0.000	0.000	0.000	0.000
275	A	272	GLN	0	-0.030	-0.017	35.027	-0.188	-0.188	0.000	0.000	0.000	0.000
276	A	273	VAL	0	-0.032	-0.019	37.966	0.018	0.018	0.000	0.000	0.000	0.000
277	A	274	LEU	0	-0.082	-0.055	37.118	-0.179	-0.179	0.000	0.000	0.000	0.000
278	A	275	ASP	-2	-1.910	-1.942	40.064	-15.019	-15.019	0.000	0.000	0.000	0.000
279	A	296	GLN	0	0.024	0.000	46.517	-0.030	-0.030	0.000	0.000	0.000	0.000
280	A	297	ALA	0	0.031	0.012	42.046	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	298	ALA	0	0.032	0.022	40.004	-0.161	-0.161	0.000	0.000	0.000	0.000
282	A	299	ASN	0	0.006	-0.015	39.052	0.136	0.136	0.000	0.000	0.000	0.000
283	A	300	THR	0	-0.051	-0.022	34.387	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	301	ALA	0	0.013	0.014	36.087	-0.201	-0.201	0.000	0.000	0.000	0.000
285	A	302	ASP	-1	-0.834	-0.911	36.337	-8.655	-8.655	0.000	0.000	0.000	0.000
286	A	303	LEU	0	-0.013	-0.005	39.191	0.142	0.142	0.000	0.000	0.000	0.000
287	A	304	VAL	0	-0.020	-0.011	42.791	-0.060	-0.060	0.000	0.000	0.000	0.000
288	A	305	LEU	0	0.041	0.022	45.358	0.134	0.134	0.000	0.000	0.000	0.000
289	A	306	LEU	0	-0.002	-0.001	48.503	-0.021	-0.021	0.000	0.000	0.000	0.000
290	A	307	THR	0	-0.014	-0.015	51.269	0.105	0.105	0.000	0.000	0.000	0.000
291	A	308	ILE	0	-0.012	-0.022	53.594	0.011	0.011	0.000	0.000	0.000	0.000
292	A	309	ASP	-1	-0.797	-0.883	57.204	-5.167	-5.167	0.000	0.000	0.000	0.000
293	A	310	ALA	0	0.023	0.014	60.308	0.061	0.061	0.000	0.000	0.000	0.000
294	A	311	ALA	0	-0.035	-0.008	63.013	0.085	0.085	0.000	0.000	0.000	0.000
295	A	312	THR	0	-0.106	-0.086	63.376	0.060	0.060	0.000	0.000	0.000	0.000
296	A	313	GLY	0	0.027	0.029	64.012	0.060	0.060	0.000	0.000	0.000	0.000
297	A	314	TRP	0	0.004	0.008	56.972	-0.067	-0.067	0.000	0.000	0.000	0.000
298	A	315	THR	0	-0.044	-0.051	60.290	0.073	0.073	0.000	0.000	0.000	0.000
299	A	316	THR	0	0.051	0.005	60.270	-0.051	-0.051	0.000	0.000	0.000	0.000
300	A	317	GLY	0	0.031	0.010	57.646	-0.068	-0.068	0.000	0.000	0.000	0.000
301	A	318	ASP	-1	-0.815	-0.872	56.006	-5.620	-5.620	0.000	0.000	0.000	0.000
302	A	319	GLN	0	-0.005	-0.016	55.543	-0.029	-0.029	0.000	0.000	0.000	0.000
303	A	320	GLU	-1	-0.949	-0.970	54.485	-5.802	-5.802	0.000	0.000	0.000	0.000
304	A	321	ILE	0	-0.039	-0.027	50.920	-0.136	-0.136	0.000	0.000	0.000	0.000
305	A	322	TYR	0	0.040	0.020	50.659	-0.119	-0.119	0.000	0.000	0.000	0.000
306	A	323	GLU	-1	-0.844	-0.903	51.279	-5.882	-5.882	0.000	0.000	0.000	0.000
307	A	324	GLN	0	-0.050	-0.026	47.813	-0.155	-0.155	0.000	0.000	0.000	0.000
308	A	325	VAL	0	-0.036	-0.023	46.228	-0.185	-0.185	0.000	0.000	0.000	0.000
309	A	326	LYS	1	0.842	0.921	47.094	5.916	5.916	0.000	0.000	0.000	0.000
310	A	327	HIS	0	-0.052	-0.013	42.886	-0.019	-0.019	0.000	0.000	0.000	0.000
311	A	328	ARG	1	0.827	0.921	39.085	7.649	7.649	0.000	0.000	0.000	0.000
312	A	329	PRO	0	0.026	0.012	42.186	0.175	0.175	0.000	0.000	0.000	0.000
313	A	330	LEU	0	-0.003	0.002	45.266	-0.060	-0.060	0.000	0.000	0.000	0.000
314	A	331	ILE	0	0.020	0.019	47.971	0.094	0.094	0.000	0.000	0.000	0.000
315	A	332	LEU	0	-0.015	-0.006	50.593	-0.039	-0.039	0.000	0.000	0.000	0.000
316	A	333	VAL	0	0.001	-0.006	51.482	0.070	0.070	0.000	0.000	0.000	0.000
317	A	334	MET	0	0.008	0.001	54.491	0.067	0.067	0.000	0.000	0.000	0.000
318	A	335	ASN	0	0.035	0.009	56.444	0.062	0.062	0.000	0.000	0.000	0.000
319	A	336	LYS	1	0.794	0.893	58.517	5.353	5.353	0.000	0.000	0.000	0.000
320	A	337	ILE	0	0.019	0.004	61.374	0.099	0.099	0.000	0.000	0.000	0.000
321	A	338	ASP	-1	-0.919	-0.969	62.819	-5.051	-5.051	0.000	0.000	0.000	0.000
322	A	339	LEU	0	-0.048	-0.026	64.630	0.078	0.078	0.000	0.000	0.000	0.000
323	A	340	VAL	0	-0.021	0.010	65.698	0.061	0.061	0.000	0.000	0.000	0.000
324	A	341	GLU	-1	-0.858	-0.913	68.563	-4.327	-4.327	0.000	0.000	0.000	0.000
325	A	342	LYS	1	0.962	0.963	66.906	4.728	4.728	0.000	0.000	0.000	0.000
326	A	343	GLN	0	-0.044	-0.046	70.060	-0.088	-0.088	0.000	0.000	0.000	0.000
327	A	344	LEU	0	0.013	0.006	70.680	0.013	0.013	0.000	0.000	0.000	0.000
328	A	345	ILE	0	-0.014	0.011	64.433	-0.043	-0.043	0.000	0.000	0.000	0.000
329	A	346	THR	0	-0.027	-0.025	65.630	-0.065	-0.065	0.000	0.000	0.000	0.000
330	A	347	SER	0	-0.042	-0.017	67.305	0.029	0.029	0.000	0.000	0.000	0.000
331	A	348	LEU	0	-0.038	-0.010	63.618	0.017	0.017	0.000	0.000	0.000	0.000
332	A	349	GLU	-1	-0.932	-0.959	64.223	-4.828	-4.828	0.000	0.000	0.000	0.000
333	A	350	TYR	0	-0.038	-0.026	58.618	-0.045	-0.045	0.000	0.000	0.000	0.000
334	A	351	PRO	0	-0.024	-0.004	56.730	0.053	0.053	0.000	0.000	0.000	0.000
335	A	352	GLU	-1	-0.889	-0.960	58.151	-5.247	-5.247	0.000	0.000	0.000	0.000
336	A	353	ASN	0	-0.041	-0.022	54.695	-0.024	-0.024	0.000	0.000	0.000	0.000
337	A	354	ILE	0	-0.073	-0.021	53.273	-0.132	-0.132	0.000	0.000	0.000	0.000
338	A	355	THR	0	0.009	-0.003	52.423	0.079	0.079	0.000	0.000	0.000	0.000
339	A	356	GLN	0	-0.023	-0.016	50.582	0.038	0.038	0.000	0.000	0.000	0.000
340	A	357	ILE	0	-0.016	-0.001	53.713	-0.031	-0.031	0.000	0.000	0.000	0.000
341	A	358	VAL	0	0.034	0.016	52.882	0.015	0.015	0.000	0.000	0.000	0.000
342	A	359	HIS	0	-0.004	0.001	56.071	-0.021	-0.021	0.000	0.000	0.000	0.000
343	A	360	THR	0	0.010	-0.011	54.566	-0.059	-0.059	0.000	0.000	0.000	0.000
344	A	361	ALA	0	0.000	0.007	58.055	0.077	0.077	0.000	0.000	0.000	0.000
345	A	362	ALA	0	0.005	0.000	55.350	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	363	ALA	0	-0.046	-0.024	56.974	-0.063	-0.063	0.000	0.000	0.000	0.000
347	A	364	GLN	0	-0.028	-0.025	59.437	-0.017	-0.017	0.000	0.000	0.000	0.000
348	A	365	LYS	1	0.890	0.953	54.982	5.830	5.830	0.000	0.000	0.000	0.000
349	A	366	GLN	0	0.066	0.044	56.665	-0.092	-0.092	0.000	0.000	0.000	0.000
350	A	367	GLY	0	0.043	0.009	56.894	0.034	0.034	0.000	0.000	0.000	0.000
351	A	368	ILE	0	-0.062	-0.021	51.482	-0.046	-0.046	0.000	0.000	0.000	0.000
352	A	369	ASP	-1	-0.769	-0.884	51.852	-5.804	-5.804	0.000	0.000	0.000	0.000
353	A	370	SER	0	-0.030	-0.011	53.235	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	371	LEU	0	-0.025	-0.008	49.018	-0.023	-0.023	0.000	0.000	0.000	0.000
355	A	372	GLU	-1	-0.905	-0.961	48.101	-6.552	-6.552	0.000	0.000	0.000	0.000
356	A	373	THR	0	-0.047	-0.034	48.637	-0.097	-0.097	0.000	0.000	0.000	0.000
357	A	374	ALA	0	0.051	0.024	50.278	-0.063	-0.063	0.000	0.000	0.000	0.000
358	A	375	ILE	0	-0.032	-0.023	44.419	-0.100	-0.100	0.000	0.000	0.000	0.000
359	A	376	LEU	0	-0.017	-0.008	44.545	-0.170	-0.170	0.000	0.000	0.000	0.000
360	A	377	GLU	-1	-0.941	-0.956	46.413	-6.119	-6.119	0.000	0.000	0.000	0.000
361	A	378	ILE	0	-0.022	-0.009	45.393	-0.042	-0.042	0.000	0.000	0.000	0.000
362	A	379	VAL	0	0.010	0.008	41.159	-0.115	-0.115	0.000	0.000	0.000	0.000
363	A	380	GLN	0	-0.098	-0.043	43.314	-0.211	-0.211	0.000	0.000	0.000	0.000
364	A	381	THR	0	0.019	-0.001	45.251	0.176	0.176	0.000	0.000	0.000	0.000
365	A	382	GLY	0	-0.009	0.007	42.329	0.020	0.020	0.000	0.000	0.000	0.000
366	A	383	LYS	1	0.867	0.919	41.922	7.071	7.071	0.000	0.000	0.000	0.000
367	A	384	VAL	0	0.072	0.054	41.219	-0.151	-0.151	0.000	0.000	0.000	0.000
368	A	385	GLN	0	0.003	-0.009	42.908	-0.149	-0.149	0.000	0.000	0.000	0.000
369	A	386	ALA	0	-0.019	-0.027	42.162	0.164	0.164	0.000	0.000	0.000	0.000
370	A	387	ALA	0	-0.040	-0.001	41.130	-0.155	-0.155	0.000	0.000	0.000	0.000
371	A	388	ASP	-1	-0.870	-0.929	41.392	-7.243	-7.243	0.000	0.000	0.000	0.000
372	A	389	MET	0	0.005	0.017	37.629	0.072	0.072	0.000	0.000	0.000	0.000
373	A	390	ASP	-1	-0.932	-0.966	37.784	-8.282	-8.282	0.000	0.000	0.000	0.000
374	A	391	LEU	0	0.011	0.003	33.286	-0.255	-0.255	0.000	0.000	0.000	0.000
375	A	392	ALA	0	0.019	-0.004	33.160	0.203	0.203	0.000	0.000	0.000	0.000
376	A	393	ILE	0	0.012	0.034	28.887	-0.321	-0.321	0.000	0.000	0.000	0.000
377	A	394	ASN	0	-0.015	-0.011	23.421	0.252	0.252	0.000	0.000	0.000	0.000
378	A	395	GLN	0	0.010	-0.016	24.465	-0.472	-0.472	0.000	0.000	0.000	0.000
379	A	396	ARG	1	0.724	0.822	19.263	14.930	14.930	0.000	0.000	0.000	0.000
380	A	397	GLN	0	0.025	-0.004	23.558	0.466	0.466	0.000	0.000	0.000	0.000
381	A	398	ALA	0	0.040	0.018	25.735	0.214	0.214	0.000	0.000	0.000	0.000
382	A	399	ALA	0	-0.021	0.001	24.619	0.257	0.257	0.000	0.000	0.000	0.000
383	A	400	ALA	0	0.011	0.007	23.431	0.128	0.128	0.000	0.000	0.000	0.000
384	A	401	LEU	0	0.035	0.007	25.456	0.188	0.188	0.000	0.000	0.000	0.000
385	A	402	THR	0	-0.035	-0.026	29.055	0.277	0.277	0.000	0.000	0.000	0.000
386	A	403	GLN	0	-0.020	-0.010	24.804	0.539	0.539	0.000	0.000	0.000	0.000
387	A	404	ALA	0	0.024	0.007	27.941	0.151	0.151	0.000	0.000	0.000	0.000
388	A	405	LYS	1	0.914	0.957	29.309	8.687	8.687	0.000	0.000	0.000	0.000
389	A	406	MET	0	-0.051	-0.018	31.307	0.250	0.250	0.000	0.000	0.000	0.000
390	A	407	SER	0	-0.010	-0.024	29.679	0.115	0.115	0.000	0.000	0.000	0.000
391	A	408	LEU	0	-0.013	-0.006	31.796	0.103	0.103	0.000	0.000	0.000	0.000
392	A	409	GLU	-1	-0.881	-0.960	34.261	-8.286	-8.286	0.000	0.000	0.000	0.000
393	A	410	GLN	0	-0.082	-0.033	32.846	0.348	0.348	0.000	0.000	0.000	0.000
394	A	411	VAL	0	0.017	0.000	34.595	0.170	0.170	0.000	0.000	0.000	0.000
395	A	412	GLN	0	-0.062	-0.043	37.270	0.117	0.117	0.000	0.000	0.000	0.000
396	A	413	ALA	0	-0.009	0.016	39.771	0.238	0.238	0.000	0.000	0.000	0.000
397	A	414	THR	0	0.002	-0.005	38.015	0.233	0.233	0.000	0.000	0.000	0.000
398	A	415	ILE	0	0.039	0.040	40.570	0.153	0.153	0.000	0.000	0.000	0.000
399	A	416	THR	0	-0.038	-0.030	42.983	0.242	0.242	0.000	0.000	0.000	0.000
400	A	417	GLN	0	-0.115	-0.064	43.730	0.048	0.048	0.000	0.000	0.000	0.000
401	A	418	GLN	0	-0.078	-0.038	45.325	0.184	0.184	0.000	0.000	0.000	0.000
402	A	419	LEU	0	-0.033	-0.001	40.452	0.064	0.064	0.000	0.000	0.000	0.000
403	A	420	PRO	0	0.003	0.004	41.201	0.010	0.010	0.000	0.000	0.000	0.000
404	A	421	LEU	0	0.086	0.036	39.325	-0.154	-0.154	0.000	0.000	0.000	0.000
405	A	422	ASP	-1	-0.887	-0.945	36.220	-8.655	-8.655	0.000	0.000	0.000	0.000
406	A	423	PHE	0	-0.105	-0.067	35.241	-0.304	-0.304	0.000	0.000	0.000	0.000
407	A	424	TRP	0	0.000	-0.001	36.920	-0.046	-0.046	0.000	0.000	0.000	0.000
408	A	425	THR	0	0.022	0.005	32.761	-0.315	-0.315	0.000	0.000	0.000	0.000
409	A	426	ILE	0	-0.045	-0.012	29.909	-0.441	-0.441	0.000	0.000	0.000	0.000
410	A	427	ASP	-1	-0.849	-0.935	29.997	-10.028	-10.028	0.000	0.000	0.000	0.000
411	A	428	LEU	0	0.052	0.039	30.924	-0.259	-0.259	0.000	0.000	0.000	0.000
412	A	429	ARG	1	0.848	0.912	27.171	10.280	10.280	0.000	0.000	0.000	0.000
413	A	430	GLY	0	-0.011	0.004	26.430	-0.492	-0.492	0.000	0.000	0.000	0.000
414	A	431	ALA	0	0.028	0.012	26.633	-0.376	-0.376	0.000	0.000	0.000	0.000
415	A	432	ILE	0	0.009	0.007	26.160	-0.257	-0.257	0.000	0.000	0.000	0.000
416	A	433	GLN	0	-0.004	0.012	21.533	-0.559	-0.559	0.000	0.000	0.000	0.000
417	A	434	ALA	0	-0.010	-0.001	23.014	-0.491	-0.491	0.000	0.000	0.000	0.000
418	A	435	LEU	0	0.032	0.002	24.641	-0.114	-0.114	0.000	0.000	0.000	0.000
419	A	436	GLY	0	0.014	0.007	22.828	-0.107	-0.107	0.000	0.000	0.000	0.000
420	A	437	GLU	-1	-0.847	-0.942	17.720	-17.809	-17.809	0.000	0.000	0.000	0.000
421	A	438	ILE	0	-0.069	-0.007	20.327	-0.488	-0.488	0.000	0.000	0.000	0.000
422	A	439	THR	0	0.003	-0.030	22.278	-0.207	-0.207	0.000	0.000	0.000	0.000
423	A	440	GLY	0	-0.021	-0.018	19.086	-0.306	-0.306	0.000	0.000	0.000	0.000
424	A	441	GLU	-1	-0.857	-0.904	18.611	-14.224	-14.224	0.000	0.000	0.000	0.000
425	A	442	GLU	-1	-0.881	-0.932	18.937	-14.155	-14.155	0.000	0.000	0.000	0.000
426	A	443	VAL	0	-0.012	0.026	15.108	0.029	0.029	0.000	0.000	0.000	0.000
427	A	444	THR	0	0.018	0.013	13.364	-1.865	-1.865	0.000	0.000	0.000	0.000
428	A	445	GLU	-1	-0.738	-0.878	6.136	-46.244	-46.244	0.000	0.000	0.000	0.000
429	A	446	SER	0	-0.044	-0.022	10.372	0.028	0.028	0.000	0.000	0.000	0.000
430	A	447	VAL	0	-0.025	-0.010	11.285	0.747	0.747	0.000	0.000	0.000	0.000
431	A	448	LEU	0	0.033	0.024	10.665	0.441	0.441	0.000	0.000	0.000	0.000
432	A	449	ASP	-1	-0.818	-0.923	7.067	-37.089	-37.089	0.000	0.000	0.000	0.000
433	A	450	ARG	1	0.869	0.949	10.701	20.370	20.370	0.000	0.000	0.000	0.000
434	A	451	ILE	0	0.020	0.028	13.765	1.434	1.434	0.000	0.000	0.000	0.000
435	A	452	PHE	0	0.033	-0.003	13.166	0.774	0.774	0.000	0.000	0.000	0.000
436	A	453	SER	0	-0.055	-0.043	12.427	1.039	1.039	0.000	0.000	0.000	0.000
437	A	454	ARG	1	0.860	0.940	14.353	16.682	16.682	0.000	0.000	0.000	0.000
438	A	455	PHE	0	-0.027	-0.009	17.338	1.098	1.098	0.000	0.000	0.000	0.000
439	A	456	CYS	-1	-0.750	-0.835	18.404	-14.609	-14.609	0.000	0.000	0.000	0.000
440	A	457	ILE	0	-0.028	-0.032	16.687	-0.756	-0.756	0.000	0.000	0.000	0.000
441	A	458	GLY	0	0.010	0.005	18.232	0.752	0.752	0.000	0.000	0.000	0.000
442	A	459	LYS	0	-0.019	-0.028	17.811	-2.840	-2.840	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:-2:GLY)