FMO DATABASE

FMODB ID: LQRG9

Calculation Name: 1EJI-A-Xray547

Preferred Name: Serine hydroxymethyltransferase

Target Type: SINGLE PROTEIN

Ligand Name: 5-hydroxymethylene-6-hydrofolic acid | n-glycine-[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-yl-methane]

Ligand 3-letter code: THF | PLG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EJI

Chain ID: A

ChEMBL ID: CHEMBL4396

UniProt ID: P50431

Base Structure: X-ray

Registration Date: 2025-09-02

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	-8756818.461149
FMO2-HF: Nuclear repulsion	8570528.411416
FMO2-HF: Total energy	-186290.049733
FMO2-MP2: Total energy	-186827.682076

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:7:MET)

Summations of interaction energy for fragment #1(A:7:MET)

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.
-67.473	-63.023	7.992	-6.699	-5.743	-0.083

Interaction energy analysis for fragmet #1(A:7:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.778 / q_NPA : 0.883

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	9	ASP	-1	-0.838	-0.905	3.866	-39.790	-38.165	0.005	-0.489	-1.141	0.000
4	A	10	ARG	1	0.894	0.951	3.202	41.123	42.002	0.030	-0.277	-0.632	-0.002
5	A	11	ASP	-1	-0.845	-0.935	1.876	-84.257	-82.577	7.956	-5.877	-3.759	-0.081
6	A	12	ALA	0	-0.037	-0.010	3.654	5.763	5.962	0.002	-0.055	-0.146	0.000
7	A	13	THR	0	0.053	0.020	5.320	4.862	4.929	-0.001	-0.001	-0.065	0.000
8	A	14	LEU	0	0.041	0.028	7.557	4.214	4.214	0.000	0.000	0.000	0.000
9	A	15	TRP	0	0.035	0.017	8.545	3.053	3.053	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.025	0.016	9.593	2.539	2.539	0.000	0.000	0.000	0.000
11	A	17	SER	0	-0.063	-0.044	11.499	2.544	2.544	0.000	0.000	0.000	0.000
12	A	18	HIS	0	0.006	-0.001	13.070	1.524	1.524	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.932	-0.965	14.082	-17.620	-17.620	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.953	0.979	15.686	19.244	19.244	0.000	0.000	0.000	0.000
15	A	21	MET	0	-0.018	-0.010	17.319	0.992	0.992	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.029	-0.011	18.732	0.924	0.924	0.000	0.000	0.000	0.000
17	A	23	SER	0	-0.038	-0.025	19.667	0.617	0.617	0.000	0.000	0.000	0.000
18	A	24	GLN	0	-0.036	0.005	21.399	0.187	0.187	0.000	0.000	0.000	0.000
19	A	25	PRO	0	0.001	-0.001	23.224	0.434	0.434	0.000	0.000	0.000	0.000
20	A	26	LEU	0	0.040	0.013	26.543	-0.164	-0.164	0.000	0.000	0.000	0.000
21	A	27	LYS	1	0.909	0.957	28.816	9.992	9.992	0.000	0.000	0.000	0.000
22	A	28	ASP	-1	-0.908	-0.967	24.518	-11.825	-11.825	0.000	0.000	0.000	0.000
23	A	29	SER	0	-0.079	-0.036	23.047	-0.243	-0.243	0.000	0.000	0.000	0.000
24	A	30	ASP	-1	-0.819	-0.910	24.934	-10.814	-10.814	0.000	0.000	0.000	0.000
25	A	31	ALA	0	0.034	0.007	28.111	0.439	0.439	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.969	-0.965	30.276	-9.356	-9.356	0.000	0.000	0.000	0.000
27	A	33	VAL	0	0.026	-0.006	31.852	0.461	0.461	0.000	0.000	0.000	0.000
28	A	34	TYR	0	-0.005	0.000	31.769	0.370	0.370	0.000	0.000	0.000	0.000
29	A	35	SER	0	-0.008	-0.003	33.758	0.381	0.381	0.000	0.000	0.000	0.000
30	A	36	ILE	0	-0.046	-0.036	35.781	0.345	0.345	0.000	0.000	0.000	0.000
31	A	37	ILE	0	0.019	0.014	35.157	0.257	0.257	0.000	0.000	0.000	0.000
32	A	38	LYS	1	0.881	0.938	36.632	8.601	8.601	0.000	0.000	0.000	0.000
33	A	39	LYS	1	0.872	0.949	38.381	8.433	8.433	0.000	0.000	0.000	0.000
34	A	40	GLU	-1	-0.786	-0.849	41.880	-6.776	-6.776	0.000	0.000	0.000	0.000
35	A	41	SER	0	-0.017	-0.022	41.853	0.262	0.262	0.000	0.000	0.000	0.000
36	A	42	ASN	0	0.008	0.002	43.819	0.214	0.214	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.768	0.855	45.759	6.775	6.775	0.000	0.000	0.000	0.000
38	A	44	GLN	0	-0.056	-0.041	45.157	0.195	0.195	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.913	0.963	46.975	6.812	6.812	0.000	0.000	0.000	0.000
40	A	46	VAL	0	-0.047	-0.026	49.704	0.134	0.134	0.000	0.000	0.000	0.000
41	A	47	GLY	0	0.075	0.048	51.953	0.079	0.079	0.000	0.000	0.000	0.000
42	A	48	LEU	0	-0.042	-0.026	53.721	0.016	0.016	0.000	0.000	0.000	0.000
43	A	49	GLU	-1	-0.835	-0.917	51.959	-6.138	-6.138	0.000	0.000	0.000	0.000
44	A	50	LEU	0	0.022	0.012	55.668	0.073	0.073	0.000	0.000	0.000	0.000
45	A	51	ILE	0	0.000	0.004	53.477	0.127	0.127	0.000	0.000	0.000	0.000
46	A	52	ALA	0	-0.003	-0.003	56.490	-0.061	-0.061	0.000	0.000	0.000	0.000
47	A	53	SER	0	-0.084	-0.039	54.736	0.057	0.057	0.000	0.000	0.000	0.000
48	A	54	GLU	-1	-0.916	-0.962	50.739	-6.470	-6.470	0.000	0.000	0.000	0.000
49	A	55	ASN	0	-0.024	-0.038	51.534	0.099	0.099	0.000	0.000	0.000	0.000
50	A	56	PHE	0	0.035	0.034	48.762	-0.099	-0.099	0.000	0.000	0.000	0.000
51	A	57	ALA	0	0.003	0.005	46.236	0.079	0.079	0.000	0.000	0.000	0.000
52	A	58	SER	0	0.002	-0.029	47.360	-0.083	-0.083	0.000	0.000	0.000	0.000
53	A	59	ARG	1	0.919	0.933	40.022	7.681	7.681	0.000	0.000	0.000	0.000
54	A	60	ALA	0	0.018	0.008	42.848	-0.175	-0.175	0.000	0.000	0.000	0.000
55	A	61	VAL	0	-0.040	-0.012	43.192	-0.114	-0.114	0.000	0.000	0.000	0.000
56	A	62	LEU	0	0.016	0.000	40.865	-0.149	-0.149	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.847	-0.910	38.318	-8.219	-8.219	0.000	0.000	0.000	0.000
58	A	64	ALA	0	-0.009	0.005	38.022	-0.207	-0.207	0.000	0.000	0.000	0.000
59	A	65	LEU	0	-0.033	-0.009	38.628	-0.115	-0.115	0.000	0.000	0.000	0.000
60	A	66	GLY	0	0.000	0.009	34.823	-0.149	-0.149	0.000	0.000	0.000	0.000
61	A	67	SER	0	-0.014	-0.013	33.502	-0.302	-0.302	0.000	0.000	0.000	0.000
62	A	68	SER	0	0.032	-0.001	31.270	0.031	0.031	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.004	-0.008	32.519	-0.112	-0.112	0.000	0.000	0.000	0.000
64	A	70	ASN	0	-0.048	-0.028	32.739	-0.136	-0.136	0.000	0.000	0.000	0.000
65	A	71	ASN	0	0.026	0.018	28.767	-0.100	-0.100	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.812	0.926	31.694	8.887	8.887	0.000	0.000	0.000	0.000
67	A	73	TYR	0	0.031	0.017	33.766	0.183	0.183	0.000	0.000	0.000	0.000
68	A	74	SER	0	-0.021	-0.035	36.103	-0.074	-0.074	0.000	0.000	0.000	0.000
69	A	75	GLU	-1	-0.830	-0.923	39.508	-7.964	-7.964	0.000	0.000	0.000	0.000
70	A	76	GLY	0	0.006	0.050	41.849	0.120	0.120	0.000	0.000	0.000	0.000
71	A	77	TYR	0	-0.015	-0.027	45.021	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	78	PRO	0	-0.006	-0.017	46.607	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	79	GLY	0	-0.029	0.019	47.609	0.055	0.055	0.000	0.000	0.000	0.000
74	A	80	GLN	0	-0.015	-0.014	47.042	-0.053	-0.053	0.000	0.000	0.000	0.000
75	A	81	ARG	1	0.741	0.842	41.895	7.288	7.288	0.000	0.000	0.000	0.000
76	A	82	TYR	0	0.024	0.006	41.197	0.000	0.000	0.000	0.000	0.000	0.000
77	A	83	TYR	0	-0.042	-0.043	35.618	-0.297	-0.297	0.000	0.000	0.000	0.000
78	A	84	GLY	0	0.042	0.031	37.250	0.178	0.178	0.000	0.000	0.000	0.000
79	A	85	GLY	0	0.001	-0.009	36.080	-0.196	-0.196	0.000	0.000	0.000	0.000
80	A	86	THR	0	-0.038	-0.045	37.097	-0.197	-0.197	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.906	-0.932	39.806	-7.675	-7.675	0.000	0.000	0.000	0.000
82	A	88	PHE	0	0.091	0.036	36.687	0.079	0.079	0.000	0.000	0.000	0.000
83	A	89	ILE	0	-0.060	-0.033	37.431	0.046	0.046	0.000	0.000	0.000	0.000
84	A	90	ASP	-1	-0.735	-0.843	41.365	-7.199	-7.199	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.914	-0.957	43.479	-7.120	-7.120	0.000	0.000	0.000	0.000
86	A	92	LEU	0	-0.055	-0.024	41.054	0.178	0.178	0.000	0.000	0.000	0.000
87	A	93	GLU	-1	-0.791	-0.876	44.675	-6.864	-6.864	0.000	0.000	0.000	0.000
88	A	94	MET	0	0.036	0.020	46.613	0.216	0.216	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.043	-0.015	46.626	0.203	0.203	0.000	0.000	0.000	0.000
90	A	96	CYS	0	-0.072	-0.029	47.293	0.177	0.177	0.000	0.000	0.000	0.000
91	A	97	GLN	0	0.011	-0.008	49.510	0.092	0.092	0.000	0.000	0.000	0.000
92	A	98	LYS	1	0.909	0.957	52.347	6.096	6.096	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.836	0.892	48.099	6.669	6.669	0.000	0.000	0.000	0.000
94	A	100	ALA	0	0.022	0.013	53.183	0.094	0.094	0.000	0.000	0.000	0.000
95	A	101	LEU	0	0.018	0.006	54.981	0.090	0.090	0.000	0.000	0.000	0.000
96	A	102	GLN	0	0.003	0.012	56.390	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	103	ALA	0	0.005	-0.006	56.346	0.091	0.091	0.000	0.000	0.000	0.000
98	A	104	TYR	0	-0.059	-0.050	56.570	0.003	0.003	0.000	0.000	0.000	0.000
99	A	105	HIS	0	-0.036	-0.013	61.149	0.123	0.123	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.033	-0.004	59.894	0.077	0.077	0.000	0.000	0.000	0.000
101	A	107	ASP	-1	-0.771	-0.900	62.132	-4.993	-4.993	0.000	0.000	0.000	0.000
102	A	108	PRO	0	-0.013	-0.011	59.917	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	109	GLN	0	-0.033	-0.008	61.718	-0.107	-0.107	0.000	0.000	0.000	0.000
104	A	110	CYS	0	-0.068	-0.026	64.667	0.058	0.058	0.000	0.000	0.000	0.000
105	A	111	TRP	0	-0.004	-0.009	61.339	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	112	GLY	0	0.022	0.009	58.290	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	113	VAL	0	-0.016	-0.017	53.917	0.036	0.036	0.000	0.000	0.000	0.000
108	A	114	ASN	0	0.008	0.000	50.185	-0.187	-0.187	0.000	0.000	0.000	0.000
109	A	115	VAL	0	0.032	-0.015	47.780	0.065	0.065	0.000	0.000	0.000	0.000
110	A	116	GLN	0	-0.013	-0.020	45.876	-0.174	-0.174	0.000	0.000	0.000	0.000
111	A	117	PRO	0	-0.063	-0.005	45.975	-0.132	-0.132	0.000	0.000	0.000	0.000
112	A	118	TYR	0	0.013	-0.010	41.447	0.056	0.056	0.000	0.000	0.000	0.000
113	A	119	SER	0	-0.020	-0.024	45.602	0.003	0.003	0.000	0.000	0.000	0.000
114	A	120	GLY	0	0.063	0.025	48.513	0.064	0.064	0.000	0.000	0.000	0.000
115	A	121	SER	0	-0.034	-0.024	51.261	0.105	0.105	0.000	0.000	0.000	0.000
116	A	122	PRO	0	0.015	0.003	47.902	0.092	0.092	0.000	0.000	0.000	0.000
117	A	123	ALA	0	0.035	0.032	50.853	0.048	0.048	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.003	-0.015	53.084	0.080	0.080	0.000	0.000	0.000	0.000
119	A	125	PHE	0	0.006	0.001	53.178	0.093	0.093	0.000	0.000	0.000	0.000
120	A	126	ALA	0	0.050	0.033	52.306	0.045	0.045	0.000	0.000	0.000	0.000
121	A	127	VAL	0	0.025	0.014	54.344	0.065	0.065	0.000	0.000	0.000	0.000
122	A	128	TYR	0	-0.034	-0.048	57.944	0.097	0.097	0.000	0.000	0.000	0.000
123	A	129	THR	0	-0.011	-0.022	54.048	0.067	0.067	0.000	0.000	0.000	0.000
124	A	130	ALA	0	-0.036	0.000	56.966	0.024	0.024	0.000	0.000	0.000	0.000
125	A	131	LEU	0	-0.019	-0.006	58.433	0.073	0.073	0.000	0.000	0.000	0.000
126	A	132	VAL	0	-0.056	-0.008	61.431	0.104	0.104	0.000	0.000	0.000	0.000
127	A	133	GLU	-1	-0.804	-0.887	60.496	-5.022	-5.022	0.000	0.000	0.000	0.000
128	A	134	PRO	0	0.032	-0.004	58.686	0.052	0.052	0.000	0.000	0.000	0.000
129	A	135	HIS	1	0.781	0.864	61.326	5.215	5.215	0.000	0.000	0.000	0.000
130	A	136	GLY	0	0.040	0.047	64.093	0.099	0.099	0.000	0.000	0.000	0.000
131	A	137	ARG	1	0.862	0.922	65.328	4.463	4.463	0.000	0.000	0.000	0.000
132	A	138	ILE	0	0.013	0.009	62.122	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	139	MET	0	-0.004	0.006	66.529	0.054	0.054	0.000	0.000	0.000	0.000
134	A	140	GLY	0	0.042	0.017	65.895	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	141	LEU	0	-0.015	0.015	66.663	0.053	0.053	0.000	0.000	0.000	0.000
136	A	142	ASP	-1	-0.784	-0.907	66.078	-4.858	-4.858	0.000	0.000	0.000	0.000
137	A	143	LEU	0	-0.061	-0.018	60.433	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	144	PRO	0	-0.077	-0.046	64.835	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	145	ASP	-1	-0.747	-0.860	67.210	-4.499	-4.499	0.000	0.000	0.000	0.000
140	A	146	GLY	0	0.045	0.034	65.869	0.038	0.038	0.000	0.000	0.000	0.000
141	A	147	GLY	0	0.062	0.031	64.432	-0.061	-0.061	0.000	0.000	0.000	0.000
142	A	148	HIS	0	0.019	0.024	55.367	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	149	LEU	0	0.033	0.012	55.720	0.040	0.040	0.000	0.000	0.000	0.000
144	A	150	THR	0	-0.054	-0.027	55.065	0.024	0.024	0.000	0.000	0.000	0.000
145	A	151	HIS	0	-0.017	-0.013	58.316	0.071	0.071	0.000	0.000	0.000	0.000
146	A	152	GLY	0	0.029	0.020	61.246	0.077	0.077	0.000	0.000	0.000	0.000
147	A	153	PHE	0	0.036	0.016	60.618	0.046	0.046	0.000	0.000	0.000	0.000
148	A	154	MET	0	-0.017	-0.019	61.791	-0.110	-0.110	0.000	0.000	0.000	0.000
149	A	155	THR	0	0.014	0.010	64.263	0.061	0.061	0.000	0.000	0.000	0.000
150	A	156	ASP	-1	-0.833	-0.910	66.915	-4.593	-4.593	0.000	0.000	0.000	0.000
151	A	157	LYS	1	0.840	0.921	65.662	4.713	4.713	0.000	0.000	0.000	0.000
152	A	158	LYS	1	0.959	0.979	56.795	5.541	5.541	0.000	0.000	0.000	0.000
153	A	159	LYS	1	0.925	0.960	61.109	5.110	5.110	0.000	0.000	0.000	0.000
154	A	160	ILE	0	-0.061	-0.024	58.055	-0.096	-0.096	0.000	0.000	0.000	0.000
155	A	161	SER	0	-0.024	-0.025	57.175	-0.163	-0.163	0.000	0.000	0.000	0.000
156	A	162	ALA	0	0.074	0.032	54.215	0.072	0.072	0.000	0.000	0.000	0.000
157	A	163	THR	0	0.018	0.004	56.347	0.016	0.016	0.000	0.000	0.000	0.000
158	A	164	SER	0	-0.010	-0.013	58.996	0.069	0.069	0.000	0.000	0.000	0.000
159	A	165	ILE	0	-0.052	-0.017	56.566	0.072	0.072	0.000	0.000	0.000	0.000
160	A	166	PHE	0	-0.006	-0.005	53.884	0.021	0.021	0.000	0.000	0.000	0.000
161	A	167	PHE	0	0.015	0.015	57.679	0.031	0.031	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.842	-0.898	62.413	-4.976	-4.976	0.000	0.000	0.000	0.000
163	A	169	SER	0	-0.021	-0.011	64.201	0.011	0.011	0.000	0.000	0.000	0.000
164	A	170	MET	0	0.001	0.000	66.202	0.031	0.031	0.000	0.000	0.000	0.000
165	A	171	PRO	0	0.004	0.007	67.943	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	172	TYR	0	-0.030	-0.023	68.680	0.093	0.093	0.000	0.000	0.000	0.000
167	A	173	LYS	1	0.850	0.891	70.916	4.479	4.479	0.000	0.000	0.000	0.000
168	A	174	VAL	0	-0.026	-0.010	71.942	0.022	0.022	0.000	0.000	0.000	0.000
169	A	175	TYR	0	0.008	0.009	74.645	0.019	0.019	0.000	0.000	0.000	0.000
170	A	176	PRO	0	-0.031	-0.019	76.285	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	177	GLU	-1	-0.938	-0.962	77.335	-3.958	-3.958	0.000	0.000	0.000	0.000
172	A	178	THR	0	-0.026	-0.019	78.804	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	179	GLY	0	-0.005	-0.009	74.592	-0.035	-0.035	0.000	0.000	0.000	0.000
174	A	180	TYR	0	0.025	0.004	73.483	-0.065	-0.065	0.000	0.000	0.000	0.000
175	A	181	ILE	0	-0.008	-0.010	70.188	0.026	0.026	0.000	0.000	0.000	0.000
176	A	182	ASN	0	0.014	0.014	74.534	0.073	0.073	0.000	0.000	0.000	0.000
177	A	183	TYR	0	0.066	0.009	73.391	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	184	ASP	-1	-0.813	-0.885	77.438	-3.971	-3.971	0.000	0.000	0.000	0.000
179	A	185	GLN	0	-0.019	-0.012	77.249	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	186	LEU	0	-0.027	-0.012	72.717	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	187	GLU	-1	-0.797	-0.882	76.286	-4.046	-4.046	0.000	0.000	0.000	0.000
182	A	188	GLU	-1	-0.906	-0.950	78.807	-3.902	-3.902	0.000	0.000	0.000	0.000
183	A	189	ASN	0	0.009	-0.001	75.701	0.035	0.035	0.000	0.000	0.000	0.000
184	A	190	ALA	0	-0.027	-0.014	74.949	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	191	SER	0	-0.012	-0.002	75.965	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	192	LEU	0	-0.016	-0.005	78.669	0.011	0.011	0.000	0.000	0.000	0.000
187	A	193	PHE	0	-0.055	-0.041	69.457	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	194	HIS	1	0.894	0.953	73.932	4.162	4.162	0.000	0.000	0.000	0.000
189	A	195	PRO	0	-0.003	0.006	70.147	-0.058	-0.058	0.000	0.000	0.000	0.000
190	A	196	LYS	1	0.816	0.896	65.032	4.999	4.999	0.000	0.000	0.000	0.000
191	A	197	LEU	0	-0.037	-0.016	62.913	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	198	ILE	0	0.018	0.008	67.066	0.008	0.008	0.000	0.000	0.000	0.000
193	A	199	ILE	0	-0.019	-0.005	62.519	-0.047	-0.047	0.000	0.000	0.000	0.000
194	A	200	ALA	0	0.010	0.012	65.801	0.067	0.067	0.000	0.000	0.000	0.000
195	A	201	GLY	0	0.039	0.007	63.255	-0.048	-0.048	0.000	0.000	0.000	0.000
196	A	202	THR	0	-0.033	-0.009	63.011	0.033	0.033	0.000	0.000	0.000	0.000
197	A	203	SER	0	-0.073	-0.049	59.591	-0.154	-0.154	0.000	0.000	0.000	0.000
198	A	204	CYS	0	-0.143	-0.063	61.547	-0.065	-0.065	0.000	0.000	0.000	0.000
199	A	205	TYR	0	0.114	0.063	64.366	0.080	0.080	0.000	0.000	0.000	0.000
200	A	206	SER	0	-0.023	-0.004	66.907	-0.050	-0.050	0.000	0.000	0.000	0.000
201	A	207	ARG	1	0.838	0.900	68.752	4.408	4.408	0.000	0.000	0.000	0.000
202	A	208	ASN	0	-0.016	-0.031	69.570	-0.116	-0.116	0.000	0.000	0.000	0.000
203	A	209	LEU	0	-0.023	-0.007	66.982	0.039	0.039	0.000	0.000	0.000	0.000
204	A	210	ASP	-1	-0.835	-0.912	71.162	-4.244	-4.244	0.000	0.000	0.000	0.000
205	A	211	TYR	0	0.005	-0.024	66.673	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	212	ALA	0	0.040	0.040	71.998	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	213	ARG	1	0.790	0.860	75.311	4.076	4.076	0.000	0.000	0.000	0.000
208	A	214	LEU	0	-0.008	-0.015	70.231	0.003	0.003	0.000	0.000	0.000	0.000
209	A	215	ARG	1	0.803	0.871	70.827	4.479	4.479	0.000	0.000	0.000	0.000
210	A	216	LYS	1	0.796	0.906	73.723	4.012	4.012	0.000	0.000	0.000	0.000
211	A	217	ILE	0	0.023	0.012	75.014	0.009	0.009	0.000	0.000	0.000	0.000
212	A	218	ALA	0	-0.016	-0.001	71.548	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	219	ASP	-1	-0.811	-0.888	73.528	-4.410	-4.410	0.000	0.000	0.000	0.000
214	A	220	ASP	-1	-0.877	-0.927	75.562	-4.011	-4.011	0.000	0.000	0.000	0.000
215	A	221	ASN	0	-0.089	-0.062	75.025	0.055	0.055	0.000	0.000	0.000	0.000
216	A	222	GLY	0	-0.037	-0.004	74.405	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	223	ALA	0	-0.046	-0.010	70.371	-0.065	-0.065	0.000	0.000	0.000	0.000
218	A	224	TYR	0	0.007	-0.021	65.998	0.019	0.019	0.000	0.000	0.000	0.000
219	A	225	LEU	0	0.024	0.006	67.769	0.003	0.003	0.000	0.000	0.000	0.000
220	A	226	MET	0	-0.028	-0.011	59.934	-0.061	-0.061	0.000	0.000	0.000	0.000
221	A	227	ALA	0	0.050	0.019	63.797	0.041	0.041	0.000	0.000	0.000	0.000
222	A	228	ASP	-1	-0.817	-0.871	58.620	-5.647	-5.647	0.000	0.000	0.000	0.000
223	A	229	MET	0	0.016	0.005	58.253	0.083	0.083	0.000	0.000	0.000	0.000
224	A	230	ALA	0	0.012	0.002	55.998	-0.030	-0.030	0.000	0.000	0.000	0.000
225	A	231	HIS	0	0.007	0.004	57.179	-0.121	-0.121	0.000	0.000	0.000	0.000
226	A	232	ILE	0	0.037	0.036	59.230	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	233	SER	0	0.025	0.029	56.706	0.037	0.037	0.000	0.000	0.000	0.000
228	A	234	GLY	0	0.044	0.014	58.285	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	235	LEU	0	-0.018	-0.012	58.778	0.044	0.044	0.000	0.000	0.000	0.000
230	A	236	VAL	0	-0.001	-0.003	61.940	0.067	0.067	0.000	0.000	0.000	0.000
231	A	237	ALA	0	0.012	0.018	58.818	0.043	0.043	0.000	0.000	0.000	0.000
232	A	238	ALA	0	-0.008	0.006	60.770	0.023	0.023	0.000	0.000	0.000	0.000
233	A	239	GLY	0	-0.015	-0.001	62.524	0.078	0.078	0.000	0.000	0.000	0.000
234	A	240	VAL	0	-0.070	-0.037	64.458	0.077	0.077	0.000	0.000	0.000	0.000
235	A	241	VAL	0	-0.015	-0.007	65.499	0.048	0.048	0.000	0.000	0.000	0.000
236	A	242	PRO	0	0.021	0.007	67.741	-0.038	-0.038	0.000	0.000	0.000	0.000
237	A	243	SER	0	0.049	0.025	66.280	-0.090	-0.090	0.000	0.000	0.000	0.000
238	A	244	PRO	0	0.024	0.014	63.864	0.059	0.059	0.000	0.000	0.000	0.000
239	A	245	PHE	0	0.012	-0.021	60.102	0.026	0.026	0.000	0.000	0.000	0.000
240	A	246	GLU	-1	-0.922	-0.943	66.246	-4.500	-4.500	0.000	0.000	0.000	0.000
241	A	247	HIS	0	-0.011	-0.006	69.367	0.059	0.059	0.000	0.000	0.000	0.000
242	A	248	CYS	0	-0.081	-0.025	65.794	0.024	0.024	0.000	0.000	0.000	0.000
243	A	249	HIS	0	0.024	0.026	66.150	-0.071	-0.071	0.000	0.000	0.000	0.000
244	A	250	VAL	0	-0.008	-0.014	60.019	-0.072	-0.072	0.000	0.000	0.000	0.000
245	A	251	VAL	0	-0.002	0.006	60.277	0.069	0.069	0.000	0.000	0.000	0.000
246	A	252	THR	0	0.000	-0.011	56.671	-0.077	-0.077	0.000	0.000	0.000	0.000
247	A	253	THR	0	0.029	-0.018	54.417	0.112	0.112	0.000	0.000	0.000	0.000
248	A	254	THR	0	-0.018	-0.010	51.985	-0.082	-0.082	0.000	0.000	0.000	0.000
249	A	255	THR	0	-0.001	-0.003	48.600	0.093	0.093	0.000	0.000	0.000	0.000
250	A	256	HIS	0	0.042	0.037	49.128	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	257	LYS	1	0.853	0.916	51.102	5.922	5.922	0.000	0.000	0.000	0.000
252	A	258	THR	0	0.052	0.013	54.353	-0.083	-0.083	0.000	0.000	0.000	0.000
253	A	259	LEU	0	-0.008	0.010	53.354	0.029	0.029	0.000	0.000	0.000	0.000
254	A	260	ARG	1	0.823	0.933	51.320	5.906	5.906	0.000	0.000	0.000	0.000
255	A	261	GLY	0	0.058	0.018	48.920	-0.105	-0.105	0.000	0.000	0.000	0.000
256	A	262	CYS	0	-0.017	0.004	44.152	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	263	ARG	1	0.910	0.956	44.774	6.973	6.973	0.000	0.000	0.000	0.000
258	A	264	ALA	0	0.068	0.046	44.964	-0.176	-0.176	0.000	0.000	0.000	0.000
259	A	265	GLY	0	-0.048	-0.022	47.282	0.153	0.153	0.000	0.000	0.000	0.000
260	A	266	MET	0	-0.040	-0.010	50.014	-0.098	-0.098	0.000	0.000	0.000	0.000
261	A	267	ILE	0	-0.004	0.001	52.734	0.092	0.092	0.000	0.000	0.000	0.000
262	A	268	PHE	0	0.001	0.007	55.543	-0.063	-0.063	0.000	0.000	0.000	0.000
263	A	269	TYR	0	-0.039	-0.037	55.568	0.035	0.035	0.000	0.000	0.000	0.000
264	A	270	ARG	1	0.868	0.950	60.652	4.790	4.790	0.000	0.000	0.000	0.000
265	A	271	LYS	1	0.850	0.908	59.093	5.390	5.390	0.000	0.000	0.000	0.000
266	A	272	GLY	0	0.043	0.016	64.170	0.058	0.058	0.000	0.000	0.000	0.000
267	A	273	VAL	0	0.058	0.015	67.013	0.025	0.025	0.000	0.000	0.000	0.000
268	A	274	ARG	1	0.940	0.977	68.668	4.641	4.641	0.000	0.000	0.000	0.000
269	A	275	SER	0	-0.018	-0.012	71.231	0.036	0.036	0.000	0.000	0.000	0.000
270	A	276	VAL	0	0.018	0.010	74.993	-0.017	-0.017	0.000	0.000	0.000	0.000
271	A	277	ASP	-1	-0.817	-0.899	78.257	-4.021	-4.021	0.000	0.000	0.000	0.000
272	A	278	PRO	0	0.002	-0.007	81.299	0.031	0.031	0.000	0.000	0.000	0.000
273	A	279	LYS	1	0.933	0.972	84.897	3.683	3.683	0.000	0.000	0.000	0.000
274	A	280	THR	0	-0.119	-0.077	82.133	0.033	0.033	0.000	0.000	0.000	0.000
275	A	281	GLY	0	0.024	0.019	83.389	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	282	LYS	1	0.940	0.987	76.984	4.160	4.160	0.000	0.000	0.000	0.000
277	A	283	GLU	-1	-0.821	-0.884	74.295	-4.380	-4.380	0.000	0.000	0.000	0.000
278	A	284	THR	0	-0.049	-0.030	72.578	-0.031	-0.031	0.000	0.000	0.000	0.000
279	A	285	TYR	0	-0.028	-0.050	67.880	-0.045	-0.045	0.000	0.000	0.000	0.000
280	A	286	TYR	0	-0.065	-0.017	65.011	0.014	0.014	0.000	0.000	0.000	0.000
281	A	287	GLU	-1	-0.876	-0.941	63.387	-5.004	-5.004	0.000	0.000	0.000	0.000
282	A	288	LEU	0	-0.023	-0.020	61.388	-0.095	-0.095	0.000	0.000	0.000	0.000
283	A	289	GLU	-1	-0.787	-0.865	57.173	-5.642	-5.642	0.000	0.000	0.000	0.000
284	A	290	SER	0	-0.017	-0.004	56.772	-0.159	-0.159	0.000	0.000	0.000	0.000
285	A	291	LEU	0	0.020	0.022	56.460	-0.126	-0.126	0.000	0.000	0.000	0.000
286	A	292	ILE	0	0.026	-0.003	54.979	-0.095	-0.095	0.000	0.000	0.000	0.000
287	A	293	ASN	0	-0.018	0.001	52.512	-0.188	-0.188	0.000	0.000	0.000	0.000
288	A	294	SER	0	0.031	0.022	51.485	-0.167	-0.167	0.000	0.000	0.000	0.000
289	A	295	ALA	0	-0.027	-0.009	51.787	-0.096	-0.096	0.000	0.000	0.000	0.000
290	A	296	VAL	0	-0.044	-0.020	48.303	-0.083	-0.083	0.000	0.000	0.000	0.000
291	A	297	PHE	0	0.007	0.012	43.234	-0.144	-0.144	0.000	0.000	0.000	0.000
292	A	298	PRO	0	0.003	-0.005	46.916	0.110	0.110	0.000	0.000	0.000	0.000
293	A	299	GLY	0	-0.032	-0.011	47.878	-0.045	-0.045	0.000	0.000	0.000	0.000
294	A	300	LEU	0	-0.056	-0.028	48.565	0.024	0.024	0.000	0.000	0.000	0.000
295	A	301	GLN	0	-0.059	-0.032	44.465	-0.045	-0.045	0.000	0.000	0.000	0.000
296	A	302	GLY	0	0.068	0.046	40.966	0.014	0.014	0.000	0.000	0.000	0.000
297	A	303	GLY	0	0.017	-0.002	38.862	0.106	0.106	0.000	0.000	0.000	0.000
298	A	304	PRO	0	0.008	0.027	39.944	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	305	HIS	0	0.014	0.001	39.303	-0.139	-0.139	0.000	0.000	0.000	0.000
300	A	306	ASN	0	0.042	0.012	37.746	0.345	0.345	0.000	0.000	0.000	0.000
301	A	307	HIS	0	0.059	0.037	36.911	0.097	0.097	0.000	0.000	0.000	0.000
302	A	308	ALA	0	0.023	0.007	39.055	0.122	0.122	0.000	0.000	0.000	0.000
303	A	309	ILE	0	0.002	0.002	42.226	0.184	0.184	0.000	0.000	0.000	0.000
304	A	310	ALA	0	0.048	0.026	41.275	0.181	0.181	0.000	0.000	0.000	0.000
305	A	311	GLY	0	0.033	0.012	42.940	0.132	0.132	0.000	0.000	0.000	0.000
306	A	312	VAL	0	0.005	-0.013	44.377	0.176	0.176	0.000	0.000	0.000	0.000
307	A	313	ALA	0	0.048	0.023	46.358	0.176	0.176	0.000	0.000	0.000	0.000
308	A	314	VAL	0	-0.050	-0.011	44.641	0.165	0.165	0.000	0.000	0.000	0.000
309	A	315	ALA	0	0.000	0.003	47.857	0.131	0.131	0.000	0.000	0.000	0.000
310	A	316	LEU	0	0.031	0.015	50.220	0.142	0.142	0.000	0.000	0.000	0.000
311	A	317	LYS	1	0.937	0.971	50.103	6.478	6.478	0.000	0.000	0.000	0.000
312	A	318	GLN	0	-0.002	0.015	49.453	0.007	0.007	0.000	0.000	0.000	0.000
313	A	319	ALA	0	0.020	0.019	53.501	0.109	0.109	0.000	0.000	0.000	0.000
314	A	320	MET	0	-0.032	0.000	55.130	0.125	0.125	0.000	0.000	0.000	0.000
315	A	321	THR	0	-0.065	-0.027	55.284	0.067	0.067	0.000	0.000	0.000	0.000
316	A	322	THR	0	0.024	0.006	58.400	0.089	0.089	0.000	0.000	0.000	0.000
317	A	323	GLU	-1	-0.856	-0.949	57.385	-5.510	-5.510	0.000	0.000	0.000	0.000
318	A	324	PHE	0	-0.047	-0.007	55.599	-0.019	-0.019	0.000	0.000	0.000	0.000
319	A	325	LYS	1	0.929	0.958	58.659	4.963	4.963	0.000	0.000	0.000	0.000
320	A	326	ILE	0	0.007	0.006	61.555	0.063	0.063	0.000	0.000	0.000	0.000
321	A	327	TYR	0	-0.002	-0.003	56.900	0.018	0.018	0.000	0.000	0.000	0.000
322	A	328	GLN	0	0.014	-0.009	58.298	0.045	0.045	0.000	0.000	0.000	0.000
323	A	329	LEU	0	-0.010	-0.008	62.173	0.065	0.065	0.000	0.000	0.000	0.000
324	A	330	GLN	0	-0.020	-0.014	62.790	0.072	0.072	0.000	0.000	0.000	0.000
325	A	331	VAL	0	-0.019	-0.003	60.140	0.026	0.026	0.000	0.000	0.000	0.000
326	A	332	LEU	0	-0.009	0.002	63.187	0.031	0.031	0.000	0.000	0.000	0.000
327	A	333	ALA	0	-0.047	-0.014	66.710	0.070	0.070	0.000	0.000	0.000	0.000
328	A	334	ASN	0	0.029	-0.006	62.544	0.124	0.124	0.000	0.000	0.000	0.000
329	A	335	CYS	0	-0.101	-0.039	65.704	0.021	0.021	0.000	0.000	0.000	0.000
330	A	336	ARG	1	0.973	0.990	67.081	4.615	4.615	0.000	0.000	0.000	0.000
331	A	337	ALA	0	0.046	0.035	68.609	0.037	0.037	0.000	0.000	0.000	0.000
332	A	338	LEU	0	-0.018	-0.008	64.662	0.026	0.026	0.000	0.000	0.000	0.000
333	A	339	SER	0	0.020	-0.002	68.704	0.023	0.023	0.000	0.000	0.000	0.000
334	A	340	ASP	-1	-0.923	-0.947	71.120	-4.318	-4.318	0.000	0.000	0.000	0.000
335	A	341	ALA	0	0.057	0.028	71.049	0.051	0.051	0.000	0.000	0.000	0.000
336	A	342	LEU	0	-0.033	-0.026	67.979	0.013	0.013	0.000	0.000	0.000	0.000
337	A	343	THR	0	-0.051	-0.039	72.403	0.043	0.043	0.000	0.000	0.000	0.000
338	A	344	GLU	-1	-0.984	-0.980	75.856	-4.191	-4.191	0.000	0.000	0.000	0.000
339	A	345	LEU	0	-0.048	-0.024	71.905	0.037	0.037	0.000	0.000	0.000	0.000
340	A	346	GLY	0	0.018	0.025	75.799	0.002	0.002	0.000	0.000	0.000	0.000
341	A	347	TYR	0	-0.095	-0.075	71.985	-0.016	-0.016	0.000	0.000	0.000	0.000
342	A	348	LYS	1	0.923	0.958	74.900	4.249	4.249	0.000	0.000	0.000	0.000
343	A	349	ILE	0	0.038	0.026	70.595	-0.075	-0.075	0.000	0.000	0.000	0.000
344	A	350	VAL	0	-0.013	-0.017	71.319	0.076	0.076	0.000	0.000	0.000	0.000
345	A	351	THR	0	-0.012	0.006	73.008	-0.036	-0.036	0.000	0.000	0.000	0.000
346	A	352	GLY	0	0.003	0.014	75.430	0.038	0.038	0.000	0.000	0.000	0.000
347	A	353	GLY	0	0.019	0.011	73.082	0.016	0.016	0.000	0.000	0.000	0.000
348	A	354	SER	0	-0.034	-0.030	67.969	-0.039	-0.039	0.000	0.000	0.000	0.000
349	A	355	ASP	-1	-0.812	-0.872	70.489	-4.394	-4.394	0.000	0.000	0.000	0.000
350	A	356	ASN	0	-0.028	-0.030	65.616	-0.064	-0.064	0.000	0.000	0.000	0.000
351	A	357	HIS	0	0.045	0.024	59.944	0.075	0.075	0.000	0.000	0.000	0.000
352	A	358	LEU	0	-0.052	-0.025	61.955	-0.082	-0.082	0.000	0.000	0.000	0.000
353	A	359	ILE	0	0.073	0.041	64.663	0.094	0.094	0.000	0.000	0.000	0.000
354	A	360	LEU	0	-0.001	-0.015	65.793	-0.091	-0.091	0.000	0.000	0.000	0.000
355	A	361	MET	0	0.025	0.029	66.394	0.097	0.097	0.000	0.000	0.000	0.000
356	A	362	ASP	-1	-0.783	-0.889	69.535	-4.432	-4.432	0.000	0.000	0.000	0.000
357	A	363	LEU	0	0.023	0.002	67.457	0.063	0.063	0.000	0.000	0.000	0.000
358	A	364	ARG	1	0.916	0.954	71.568	4.416	4.416	0.000	0.000	0.000	0.000
359	A	365	SER	0	-0.087	-0.037	73.909	0.051	0.051	0.000	0.000	0.000	0.000
360	A	366	LYS	1	0.891	0.938	73.489	4.367	4.367	0.000	0.000	0.000	0.000
361	A	367	GLY	0	0.014	0.018	74.657	-0.019	-0.019	0.000	0.000	0.000	0.000
362	A	368	THR	0	-0.015	-0.006	68.635	-0.044	-0.044	0.000	0.000	0.000	0.000
363	A	369	ASP	-1	-0.817	-0.902	66.371	-4.863	-4.863	0.000	0.000	0.000	0.000
364	A	370	GLY	0	0.058	0.014	65.844	-0.017	-0.017	0.000	0.000	0.000	0.000
365	A	371	GLY	0	-0.027	-0.017	62.332	-0.084	-0.084	0.000	0.000	0.000	0.000
366	A	372	ARG	1	0.784	0.881	62.042	4.713	4.713	0.000	0.000	0.000	0.000
367	A	373	ALA	0	0.074	0.038	63.301	-0.050	-0.050	0.000	0.000	0.000	0.000
368	A	374	GLU	-1	-0.745	-0.852	58.230	-5.621	-5.621	0.000	0.000	0.000	0.000
369	A	375	LYS	1	0.805	0.891	55.612	5.682	5.682	0.000	0.000	0.000	0.000
370	A	376	VAL	0	0.021	0.015	58.914	-0.082	-0.082	0.000	0.000	0.000	0.000
371	A	377	LEU	0	0.030	0.014	60.300	-0.035	-0.035	0.000	0.000	0.000	0.000
372	A	378	GLU	-1	-0.843	-0.901	53.739	-6.027	-6.027	0.000	0.000	0.000	0.000
373	A	379	ALA	0	-0.037	-0.017	55.631	-0.095	-0.095	0.000	0.000	0.000	0.000
374	A	380	CYS	0	-0.054	-0.019	57.008	0.018	0.018	0.000	0.000	0.000	0.000
375	A	381	SER	0	0.000	-0.007	54.219	0.019	0.019	0.000	0.000	0.000	0.000
376	A	382	ILE	0	-0.019	-0.002	55.827	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	383	ALA	0	0.025	0.028	54.274	0.016	0.016	0.000	0.000	0.000	0.000
378	A	384	CYS	0	-0.013	-0.013	56.356	0.093	0.093	0.000	0.000	0.000	0.000
379	A	385	ASN	0	0.034	0.012	56.190	-0.056	-0.056	0.000	0.000	0.000	0.000
380	A	386	LYS	1	0.828	0.916	56.937	5.719	5.719	0.000	0.000	0.000	0.000
381	A	387	ASN	0	-0.006	-0.012	61.539	0.031	0.031	0.000	0.000	0.000	0.000
382	A	388	THR	0	0.000	-0.011	63.202	0.029	0.029	0.000	0.000	0.000	0.000
383	A	389	CYS	0	-0.033	-0.002	65.644	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	390	PRO	0	0.068	0.030	69.222	-0.009	-0.009	0.000	0.000	0.000	0.000
385	A	391	GLY	0	-0.037	-0.013	71.083	0.084	0.084	0.000	0.000	0.000	0.000
386	A	392	ASP	-1	-0.915	-0.950	70.810	-4.560	-4.560	0.000	0.000	0.000	0.000
387	A	393	LYS	1	0.886	0.966	68.517	4.673	4.673	0.000	0.000	0.000	0.000
388	A	394	SER	0	0.012	-0.016	64.339	-0.050	-0.050	0.000	0.000	0.000	0.000
389	A	395	ALA	0	0.035	0.017	60.395	0.004	0.004	0.000	0.000	0.000	0.000
390	A	396	LEU	0	-0.030	-0.023	57.021	0.015	0.015	0.000	0.000	0.000	0.000
391	A	397	ARG	1	0.854	0.918	60.788	4.764	4.764	0.000	0.000	0.000	0.000
392	A	398	PRO	0	0.053	0.041	63.256	0.100	0.100	0.000	0.000	0.000	0.000
393	A	399	SER	0	-0.097	-0.076	66.397	0.083	0.083	0.000	0.000	0.000	0.000
394	A	400	GLY	0	0.082	0.038	67.221	0.075	0.075	0.000	0.000	0.000	0.000
395	A	401	LEU	0	-0.002	0.001	62.656	-0.073	-0.073	0.000	0.000	0.000	0.000
396	A	402	ARG	1	0.794	0.893	57.293	5.540	5.540	0.000	0.000	0.000	0.000
397	A	403	LEU	0	0.024	0.013	61.812	-0.087	-0.087	0.000	0.000	0.000	0.000
398	A	404	GLY	0	0.004	-0.019	61.110	0.070	0.070	0.000	0.000	0.000	0.000
399	A	405	THR	0	0.027	0.019	60.425	-0.089	-0.089	0.000	0.000	0.000	0.000
400	A	406	PRO	0	-0.023	0.012	56.884	-0.038	-0.038	0.000	0.000	0.000	0.000
401	A	407	ALA	0	0.026	0.030	54.100	-0.043	-0.043	0.000	0.000	0.000	0.000
402	A	408	LEU	0	0.082	0.029	55.321	-0.055	-0.055	0.000	0.000	0.000	0.000
403	A	409	THR	0	0.010	-0.008	57.485	0.043	0.043	0.000	0.000	0.000	0.000
404	A	410	SER	0	-0.079	-0.051	53.670	0.033	0.033	0.000	0.000	0.000	0.000
405	A	411	ARG	1	0.766	0.885	52.785	6.005	6.005	0.000	0.000	0.000	0.000
406	A	412	GLY	0	-0.003	0.008	55.303	-0.019	-0.019	0.000	0.000	0.000	0.000
407	A	413	LEU	0	-0.049	-0.003	58.157	0.085	0.085	0.000	0.000	0.000	0.000
408	A	414	LEU	0	0.055	0.043	61.163	0.006	0.006	0.000	0.000	0.000	0.000
409	A	415	GLU	-1	-0.804	-0.919	64.833	-4.763	-4.763	0.000	0.000	0.000	0.000
410	A	416	GLU	-1	-0.913	-0.957	67.866	-4.667	-4.667	0.000	0.000	0.000	0.000
411	A	417	ASP	-1	-0.839	-0.919	63.306	-5.061	-5.061	0.000	0.000	0.000	0.000
412	A	418	PHE	0	-0.003	-0.024	61.090	-0.050	-0.050	0.000	0.000	0.000	0.000
413	A	419	GLN	0	0.014	0.011	65.848	0.006	0.006	0.000	0.000	0.000	0.000
414	A	420	LYS	1	0.860	0.933	65.376	4.935	4.935	0.000	0.000	0.000	0.000
415	A	421	VAL	0	-0.009	-0.005	62.067	-0.011	-0.011	0.000	0.000	0.000	0.000
416	A	422	ALA	0	0.016	0.000	64.750	-0.009	-0.009	0.000	0.000	0.000	0.000
417	A	423	HIS	0	0.018	0.015	68.008	-0.023	-0.023	0.000	0.000	0.000	0.000
418	A	424	PHE	0	0.008	0.001	63.289	0.013	0.013	0.000	0.000	0.000	0.000
419	A	425	ILE	0	0.000	-0.005	64.036	-0.025	-0.025	0.000	0.000	0.000	0.000
420	A	426	HIS	0	0.041	0.048	65.888	-0.027	-0.027	0.000	0.000	0.000	0.000
421	A	427	ARG	1	0.857	0.918	66.107	4.868	4.868	0.000	0.000	0.000	0.000
422	A	428	GLY	0	0.069	0.035	64.873	-0.008	-0.008	0.000	0.000	0.000	0.000
423	A	429	ILE	0	-0.047	-0.019	65.679	-0.013	-0.013	0.000	0.000	0.000	0.000
424	A	430	GLU	-1	-0.894	-0.943	68.388	-4.368	-4.368	0.000	0.000	0.000	0.000
425	A	431	LEU	0	-0.001	0.009	64.239	0.031	0.031	0.000	0.000	0.000	0.000
426	A	432	THR	0	-0.034	-0.049	66.148	-0.019	-0.019	0.000	0.000	0.000	0.000
427	A	433	LEU	0	0.003	-0.007	67.742	0.011	0.011	0.000	0.000	0.000	0.000
428	A	434	GLN	0	-0.014	0.002	70.376	0.008	0.008	0.000	0.000	0.000	0.000
429	A	435	ILE	0	-0.038	-0.019	65.609	0.036	0.036	0.000	0.000	0.000	0.000
430	A	436	GLN	0	-0.036	-0.024	67.662	0.006	0.006	0.000	0.000	0.000	0.000
431	A	437	SER	0	0.030	0.013	70.980	0.040	0.040	0.000	0.000	0.000	0.000
432	A	438	HIS	0	-0.006	0.001	70.500	0.031	0.031	0.000	0.000	0.000	0.000
433	A	439	MET	0	-0.049	-0.018	66.487	-0.080	-0.080	0.000	0.000	0.000	0.000
434	A	440	ALA	0	0.029	0.031	71.189	-0.020	-0.020	0.000	0.000	0.000	0.000
435	A	441	THR	0	-0.018	-0.007	71.167	0.021	0.021	0.000	0.000	0.000	0.000
436	A	442	LYS	1	0.930	0.958	72.447	4.397	4.397	0.000	0.000	0.000	0.000
437	A	443	ALA	0	0.026	0.033	67.201	-0.036	-0.036	0.000	0.000	0.000	0.000
438	A	444	THR	0	-0.074	-0.070	64.311	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	445	LEU	0	0.024	-0.012	61.367	-0.013	-0.013	0.000	0.000	0.000	0.000
440	A	446	LYS	1	0.862	0.934	58.250	5.403	5.403	0.000	0.000	0.000	0.000
441	A	447	GLU	-1	-0.681	-0.829	60.376	-5.165	-5.165	0.000	0.000	0.000	0.000
442	A	448	PHE	0	-0.039	-0.017	62.301	0.004	0.004	0.000	0.000	0.000	0.000
443	A	449	LYS	1	0.945	0.980	55.229	5.760	5.760	0.000	0.000	0.000	0.000
444	A	450	GLU	-1	-0.879	-0.927	58.890	-5.571	-5.571	0.000	0.000	0.000	0.000
445	A	451	LYS	1	0.832	0.904	60.625	4.768	4.768	0.000	0.000	0.000	0.000
446	A	452	LEU	0	-0.033	-0.003	58.294	0.038	0.038	0.000	0.000	0.000	0.000
447	A	453	ALA	0	-0.002	-0.001	55.354	-0.046	-0.046	0.000	0.000	0.000	0.000
448	A	454	GLY	0	0.033	0.028	56.758	-0.075	-0.075	0.000	0.000	0.000	0.000
449	A	455	ASP	-1	-0.847	-0.941	58.718	-4.946	-4.946	0.000	0.000	0.000	0.000
450	A	456	GLU	-1	-0.942	-0.980	60.268	-5.242	-5.242	0.000	0.000	0.000	0.000
451	A	457	LYS	1	0.955	1.000	61.982	4.781	4.781	0.000	0.000	0.000	0.000
452	A	458	ILE	0	-0.022	-0.019	63.494	0.051	0.051	0.000	0.000	0.000	0.000
453	A	459	GLN	0	-0.022	-0.019	57.041	-0.056	-0.056	0.000	0.000	0.000	0.000
454	A	460	SER	0	0.025	-0.010	60.676	-0.060	-0.060	0.000	0.000	0.000	0.000
455	A	461	ALA	0	-0.028	0.008	62.729	0.002	0.002	0.000	0.000	0.000	0.000
456	A	462	VAL	0	-0.006	-0.008	58.983	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	463	ALA	0	-0.030	-0.011	58.667	-0.055	-0.055	0.000	0.000	0.000	0.000
458	A	464	THR	0	0.018	0.003	59.614	-0.029	-0.029	0.000	0.000	0.000	0.000
459	A	465	LEU	0	-0.052	-0.027	62.246	0.008	0.008	0.000	0.000	0.000	0.000
460	A	466	ARG	1	0.901	0.948	54.597	5.776	5.776	0.000	0.000	0.000	0.000
461	A	467	GLU	-1	-0.945	-0.953	57.606	-5.483	-5.483	0.000	0.000	0.000	0.000
462	A	468	GLU	-1	-0.817	-0.894	58.587	-4.973	-4.973	0.000	0.000	0.000	0.000
463	A	469	VAL	0	-0.022	-0.014	57.699	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	470	GLU	-1	-0.833	-0.922	52.679	-6.150	-6.150	0.000	0.000	0.000	0.000
465	A	471	ASN	0	-0.085	-0.038	55.484	-0.008	-0.008	0.000	0.000	0.000	0.000
466	A	472	PHE	0	0.034	0.027	57.335	-0.039	-0.039	0.000	0.000	0.000	0.000
467	A	473	ALA	0	0.003	-0.003	55.145	-0.021	-0.021	0.000	0.000	0.000	0.000
468	A	474	SER	0	-0.101	-0.066	52.854	-0.092	-0.092	0.000	0.000	0.000	0.000
469	A	475	ASN	0	-0.050	-0.022	53.815	0.004	0.004	0.000	0.000	0.000	0.000
470	A	476	PHE	0	-0.006	0.015	55.658	0.021	0.021	0.000	0.000	0.000	0.000
471	A	477	SER	0	-0.035	-0.011	52.341	-0.149	-0.149	0.000	0.000	0.000	0.000
472	A	478	LEU	0	0.043	0.013	46.958	0.076	0.076	0.000	0.000	0.000	0.000
473	A	479	PRO	0	-0.047	-0.015	48.421	-0.126	-0.126	0.000	0.000	0.000	0.000
474	A	480	GLY	0	0.065	0.024	44.884	-0.035	-0.035	0.000	0.000	0.000	0.000
475	A	481	LEU	0	-0.031	-0.009	38.111	0.023	0.023	0.000	0.000	0.000	0.000
476	A	482	PRO	0	-0.048	-0.039	39.295	0.142	0.142	0.000	0.000	0.000	0.000
477	A	483	ASP	-1	-0.867	-0.907	40.147	-7.833	-7.833	0.000	0.000	0.000	0.000
478	A	484	PHE	-1	-0.864	-0.935	34.821	-8.254	-8.254	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:MET)