FMO DATABASE

FMODB ID: 3M9VL

Calculation Name: 1V71-A-Xray547

Preferred Name: Serine racemase

Target Type: SINGLE PROTEIN

Ligand Name: pyridoxal-5'-phosphate

Ligand 3-letter code: PLP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V71

Chain ID: A

ChEMBL ID: CHEMBL3097984

UniProt ID: O59791

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	318
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4707628.513608
FMO2-HF: Nuclear repulsion	4586529.113589
FMO2-HF: Total energy	-121099.40002
FMO2-MP2: Total energy	-121452.463976

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:6:VAL)

Summations of interaction energy for fragment #1(A:6:VAL)

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.
-3.813	-1.335	0.011	-1.053	-1.436	-0.002

Interaction energy analysis for fragmet #1(A:6:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.862 / q_NPA : 0.920

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	8	PRO	0	-0.041	0.002	3.601	-8.087	-6.199	-0.007	-0.930	-0.951	-0.001
240	A	245	TYR	0	-0.034	-0.019	3.300	-0.830	-0.240	0.018	-0.123	-0.485	-0.001
4	A	9	THR	0	0.005	-0.013	5.989	2.296	2.296	0.000	0.000	0.000	0.000
5	A	10	TYR	0	0.074	0.020	8.415	1.455	1.455	0.000	0.000	0.000	0.000
6	A	11	ASP	-1	-0.849	-0.919	10.328	-22.782	-22.782	0.000	0.000	0.000	0.000
7	A	12	ASP	-1	-0.858	-0.911	7.383	-37.752	-37.752	0.000	0.000	0.000	0.000
8	A	13	VAL	0	-0.011	-0.003	10.431	1.755	1.755	0.000	0.000	0.000	0.000
9	A	14	ALA	0	-0.002	0.005	13.659	1.820	1.820	0.000	0.000	0.000	0.000
10	A	15	SER	0	0.002	-0.013	12.222	1.070	1.070	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.006	-0.007	13.847	1.094	1.094	0.000	0.000	0.000	0.000
12	A	17	SER	0	-0.034	-0.024	15.529	1.413	1.413	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.861	-0.913	18.045	-13.347	-13.347	0.000	0.000	0.000	0.000
14	A	19	ARG	1	0.848	0.937	12.084	23.257	23.257	0.000	0.000	0.000	0.000
15	A	20	ILE	0	-0.014	-0.006	18.582	0.873	0.873	0.000	0.000	0.000	0.000
16	A	21	LYS	1	0.817	0.910	21.219	14.268	14.268	0.000	0.000	0.000	0.000
17	A	22	LYS	1	0.908	0.970	23.981	11.855	11.855	0.000	0.000	0.000	0.000
18	A	23	PHE	0	0.039	0.003	24.370	0.498	0.498	0.000	0.000	0.000	0.000
19	A	24	ALA	0	0.004	0.007	23.390	0.348	0.348	0.000	0.000	0.000	0.000
20	A	25	ASN	0	-0.033	-0.016	25.534	0.391	0.391	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.922	0.961	23.748	12.413	12.413	0.000	0.000	0.000	0.000
22	A	27	THR	0	-0.048	-0.038	26.764	0.443	0.443	0.000	0.000	0.000	0.000
23	A	28	PRO	0	0.062	0.044	29.189	-0.191	-0.191	0.000	0.000	0.000	0.000
24	A	29	VAL	0	0.000	0.004	29.040	-0.228	-0.228	0.000	0.000	0.000	0.000
25	A	30	LEU	0	-0.014	0.001	31.679	0.357	0.357	0.000	0.000	0.000	0.000
26	A	31	THR	0	0.027	0.013	34.016	-0.122	-0.122	0.000	0.000	0.000	0.000
27	A	32	SER	0	0.033	0.003	36.686	0.233	0.233	0.000	0.000	0.000	0.000
28	A	33	SER	0	0.034	0.023	39.698	-0.087	-0.087	0.000	0.000	0.000	0.000
29	A	34	THR	0	-0.022	-0.012	42.012	0.119	0.119	0.000	0.000	0.000	0.000
30	A	35	VAL	0	0.034	0.019	35.740	0.076	0.076	0.000	0.000	0.000	0.000
31	A	36	ASN	0	0.067	0.033	37.565	-0.166	-0.166	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.922	0.966	39.463	6.931	6.931	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.874	-0.932	39.571	-7.903	-7.903	0.000	0.000	0.000	0.000
34	A	39	PHE	0	0.008	-0.016	33.180	0.009	0.009	0.000	0.000	0.000	0.000
35	A	40	VAL	0	-0.054	-0.007	38.381	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.024	0.021	35.214	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	42	GLU	-1	-0.874	-0.937	34.722	-8.824	-8.824	0.000	0.000	0.000	0.000
38	A	43	VAL	0	-0.026	-0.015	32.171	-0.324	-0.324	0.000	0.000	0.000	0.000
39	A	44	PHE	0	-0.007	-0.005	30.341	0.240	0.240	0.000	0.000	0.000	0.000
40	A	45	PHE	0	0.026	-0.007	29.957	-0.425	-0.425	0.000	0.000	0.000	0.000
41	A	46	LYS	1	0.844	0.930	24.957	12.307	12.307	0.000	0.000	0.000	0.000
42	A	47	CYS	0	-0.010	0.005	28.243	-0.097	-0.097	0.000	0.000	0.000	0.000
43	A	48	GLU	-1	-0.719	-0.827	24.150	-12.995	-12.995	0.000	0.000	0.000	0.000
44	A	49	ASN	0	-0.013	-0.008	27.421	-0.332	-0.332	0.000	0.000	0.000	0.000
45	A	50	PHE	0	-0.003	-0.002	30.347	0.308	0.308	0.000	0.000	0.000	0.000
46	A	51	GLN	0	-0.030	0.002	24.681	0.186	0.186	0.000	0.000	0.000	0.000
47	A	52	LYS	1	0.845	0.900	26.792	11.280	11.280	0.000	0.000	0.000	0.000
48	A	53	MET	0	-0.063	-0.031	24.155	-0.462	-0.462	0.000	0.000	0.000	0.000
49	A	54	GLY	0	0.062	0.055	29.042	0.071	0.071	0.000	0.000	0.000	0.000
50	A	55	ALA	0	0.049	0.004	25.572	0.059	0.059	0.000	0.000	0.000	0.000
51	A	56	PHE	0	0.032	0.008	18.847	-0.389	-0.389	0.000	0.000	0.000	0.000
52	A	57	LYS	1	0.878	0.951	19.572	14.216	14.216	0.000	0.000	0.000	0.000
53	A	58	PHE	0	0.028	0.021	20.156	-0.620	-0.620	0.000	0.000	0.000	0.000
54	A	59	ARG	1	0.742	0.840	19.266	13.777	13.777	0.000	0.000	0.000	0.000
55	A	60	GLY	0	0.012	0.002	15.898	-0.720	-0.720	0.000	0.000	0.000	0.000
56	A	61	ALA	0	-0.019	-0.013	16.071	-0.841	-0.841	0.000	0.000	0.000	0.000
57	A	62	LEU	0	0.049	0.030	18.162	-0.368	-0.368	0.000	0.000	0.000	0.000
58	A	63	ASN	0	0.031	0.011	12.622	0.517	0.517	0.000	0.000	0.000	0.000
59	A	64	ALA	0	-0.027	-0.013	13.853	-1.135	-1.135	0.000	0.000	0.000	0.000
60	A	65	LEU	0	-0.002	-0.006	14.820	-0.160	-0.160	0.000	0.000	0.000	0.000
61	A	66	SER	0	-0.049	-0.045	17.519	0.769	0.769	0.000	0.000	0.000	0.000
62	A	67	GLN	0	-0.091	-0.055	11.989	-0.712	-0.712	0.000	0.000	0.000	0.000
63	A	68	LEU	0	-0.020	0.015	14.513	-1.031	-1.031	0.000	0.000	0.000	0.000
64	A	69	ASN	0	0.043	0.015	16.663	1.472	1.472	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.761	-0.896	18.427	-11.931	-11.931	0.000	0.000	0.000	0.000
66	A	71	ALA	0	-0.009	0.003	21.505	0.610	0.610	0.000	0.000	0.000	0.000
67	A	72	GLN	0	0.021	-0.003	15.511	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.839	0.925	20.932	13.401	13.401	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.844	0.907	22.857	12.013	12.013	0.000	0.000	0.000	0.000
70	A	75	ALA	0	0.005	0.024	23.645	0.439	0.439	0.000	0.000	0.000	0.000
71	A	76	GLY	0	0.009	0.009	23.795	0.447	0.447	0.000	0.000	0.000	0.000
72	A	77	VAL	0	-0.048	-0.032	20.188	-0.636	-0.636	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.013	0.016	21.814	0.658	0.658	0.000	0.000	0.000	0.000
74	A	79	THR	0	-0.072	-0.040	21.455	-0.619	-0.619	0.000	0.000	0.000	0.000
75	A	80	PHE	0	0.112	0.049	20.737	0.557	0.557	0.000	0.000	0.000	0.000
76	A	81	SER	0	-0.045	-0.015	22.096	0.193	0.193	0.000	0.000	0.000	0.000
77	A	82	SER	0	0.105	0.046	24.077	0.114	0.114	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.043	0.027	24.862	0.404	0.404	0.000	0.000	0.000	0.000
79	A	84	ASN	0	0.016	-0.017	24.860	0.067	0.067	0.000	0.000	0.000	0.000
80	A	85	HIS	0	-0.020	-0.012	17.527	0.255	0.255	0.000	0.000	0.000	0.000
81	A	86	ALA	0	0.023	0.026	22.529	-0.207	-0.207	0.000	0.000	0.000	0.000
82	A	87	GLN	0	0.015	-0.008	24.889	-0.161	-0.161	0.000	0.000	0.000	0.000
83	A	88	ALA	0	0.015	0.002	22.328	0.117	0.117	0.000	0.000	0.000	0.000
84	A	89	ILE	0	0.012	0.012	18.574	-0.157	-0.157	0.000	0.000	0.000	0.000
85	A	90	ALA	0	0.018	0.011	22.635	0.068	0.068	0.000	0.000	0.000	0.000
86	A	91	LEU	0	-0.008	0.008	26.284	0.168	0.168	0.000	0.000	0.000	0.000
87	A	92	SER	0	-0.029	-0.041	21.784	0.020	0.020	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.007	0.000	23.604	-0.142	-0.142	0.000	0.000	0.000	0.000
89	A	94	LYS	1	0.924	0.972	24.499	9.767	9.767	0.000	0.000	0.000	0.000
90	A	95	ILE	0	-0.048	-0.027	25.558	0.254	0.254	0.000	0.000	0.000	0.000
91	A	96	LEU	0	-0.019	0.006	21.006	0.082	0.082	0.000	0.000	0.000	0.000
92	A	97	GLY	0	0.001	0.006	25.251	-0.111	-0.111	0.000	0.000	0.000	0.000
93	A	98	ILE	0	-0.065	-0.016	21.387	-0.085	-0.085	0.000	0.000	0.000	0.000
94	A	99	PRO	0	0.035	0.020	25.680	0.165	0.165	0.000	0.000	0.000	0.000
95	A	100	ALA	0	0.033	0.009	25.482	-0.564	-0.564	0.000	0.000	0.000	0.000
96	A	101	LYS	1	0.843	0.920	26.269	10.685	10.685	0.000	0.000	0.000	0.000
97	A	102	ILE	0	-0.034	-0.030	26.128	-0.497	-0.497	0.000	0.000	0.000	0.000
98	A	103	ILE	0	0.012	0.016	26.860	0.414	0.414	0.000	0.000	0.000	0.000
99	A	104	MET	0	-0.036	-0.023	28.768	-0.184	-0.184	0.000	0.000	0.000	0.000
100	A	105	PRO	0	0.018	0.008	30.898	0.138	0.138	0.000	0.000	0.000	0.000
101	A	106	LEU	0	0.007	-0.013	33.825	0.073	0.073	0.000	0.000	0.000	0.000
102	A	107	ASP	-1	-0.834	-0.901	36.445	-8.335	-8.335	0.000	0.000	0.000	0.000
103	A	108	ALA	0	-0.035	-0.012	34.315	-0.064	-0.064	0.000	0.000	0.000	0.000
104	A	109	PRO	0	0.039	0.012	34.684	0.166	0.166	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.848	-0.933	36.762	-8.125	-8.125	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.057	0.034	38.107	-0.145	-0.145	0.000	0.000	0.000	0.000
107	A	112	LYS	1	0.898	0.961	28.955	10.328	10.328	0.000	0.000	0.000	0.000
108	A	113	VAL	0	0.013	0.013	33.499	-0.334	-0.334	0.000	0.000	0.000	0.000
109	A	114	ALA	0	0.013	0.006	35.315	-0.137	-0.137	0.000	0.000	0.000	0.000
110	A	115	ALA	0	0.008	0.005	33.573	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	116	THR	0	-0.014	-0.028	29.829	-0.344	-0.344	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.961	0.991	32.169	8.148	8.148	0.000	0.000	0.000	0.000
113	A	118	GLY	0	0.031	0.034	34.917	0.035	0.035	0.000	0.000	0.000	0.000
114	A	119	TYR	0	-0.086	-0.073	29.454	-0.126	-0.126	0.000	0.000	0.000	0.000
115	A	120	GLY	0	-0.006	0.000	30.216	-0.307	-0.307	0.000	0.000	0.000	0.000
116	A	121	GLY	0	-0.005	0.006	29.662	-0.137	-0.137	0.000	0.000	0.000	0.000
117	A	122	GLN	0	-0.018	-0.024	30.380	0.144	0.144	0.000	0.000	0.000	0.000
118	A	123	VAL	0	-0.008	-0.013	31.176	-0.235	-0.235	0.000	0.000	0.000	0.000
119	A	124	ILE	0	0.008	0.015	30.237	0.285	0.285	0.000	0.000	0.000	0.000
120	A	125	MET	0	-0.014	-0.006	32.632	-0.159	-0.159	0.000	0.000	0.000	0.000
121	A	126	TYR	0	0.015	0.007	30.394	0.008	0.008	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.816	-0.932	34.230	-8.112	-8.112	0.000	0.000	0.000	0.000
123	A	128	ARG	1	0.830	0.915	33.571	8.151	8.151	0.000	0.000	0.000	0.000
124	A	129	TYR	0	-0.027	-0.017	34.605	-0.137	-0.137	0.000	0.000	0.000	0.000
125	A	130	LYS	1	0.870	0.931	34.139	8.646	8.646	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.815	-0.891	29.202	-10.740	-10.740	0.000	0.000	0.000	0.000
127	A	132	ASP	-1	-0.814	-0.906	29.850	-9.709	-9.709	0.000	0.000	0.000	0.000
128	A	133	ARG	1	0.780	0.885	25.755	11.124	11.124	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.908	-0.958	21.291	-13.685	-13.685	0.000	0.000	0.000	0.000
130	A	135	LYS	1	0.931	0.980	25.000	9.932	9.932	0.000	0.000	0.000	0.000
131	A	136	MET	0	-0.006	-0.010	27.597	0.024	0.024	0.000	0.000	0.000	0.000
132	A	137	ALA	0	0.024	0.007	23.615	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.837	0.927	21.429	12.605	12.605	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.817	-0.872	24.083	-10.099	-10.099	0.000	0.000	0.000	0.000
135	A	140	ILE	0	0.030	0.006	27.371	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	141	SER	0	-0.077	-0.063	21.848	-0.144	-0.144	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.850	-0.908	22.004	-13.112	-13.112	0.000	0.000	0.000	0.000
138	A	143	ARG	1	0.712	0.821	24.280	10.065	10.065	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.804	-0.884	26.918	-9.895	-9.895	0.000	0.000	0.000	0.000
140	A	145	GLY	0	0.013	0.017	23.345	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	146	LEU	0	-0.069	-0.016	22.546	-0.486	-0.486	0.000	0.000	0.000	0.000
142	A	147	THR	0	-0.002	-0.012	16.616	-0.728	-0.728	0.000	0.000	0.000	0.000
143	A	148	ILE	0	0.015	0.014	18.169	0.304	0.304	0.000	0.000	0.000	0.000
144	A	149	ILE	0	-0.007	0.000	14.788	-1.180	-1.180	0.000	0.000	0.000	0.000
145	A	150	PRO	0	0.024	0.012	12.360	0.961	0.961	0.000	0.000	0.000	0.000
146	A	151	PRO	0	0.003	-0.007	15.333	-0.334	-0.334	0.000	0.000	0.000	0.000
147	A	152	TYR	0	-0.043	-0.037	13.427	0.621	0.621	0.000	0.000	0.000	0.000
148	A	153	ASP	-1	-0.792	-0.874	9.346	-29.196	-29.196	0.000	0.000	0.000	0.000
149	A	154	HIS	0	0.034	0.004	9.197	-1.009	-1.009	0.000	0.000	0.000	0.000
150	A	155	PRO	0	0.017	0.010	5.288	1.725	1.725	0.000	0.000	0.000	0.000
151	A	156	HIS	0	0.082	0.040	7.717	0.620	0.620	0.000	0.000	0.000	0.000
152	A	157	VAL	0	-0.012	0.021	10.907	1.983	1.983	0.000	0.000	0.000	0.000
153	A	158	LEU	0	0.000	-0.001	8.355	1.381	1.381	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.017	0.010	9.944	1.285	1.285	0.000	0.000	0.000	0.000
155	A	160	GLY	0	0.041	0.014	12.021	1.464	1.464	0.000	0.000	0.000	0.000
156	A	161	GLN	0	-0.005	-0.002	15.430	1.911	1.911	0.000	0.000	0.000	0.000
157	A	162	GLY	0	0.059	0.027	15.446	1.007	1.007	0.000	0.000	0.000	0.000
158	A	163	THR	0	-0.049	-0.027	16.518	1.088	1.088	0.000	0.000	0.000	0.000
159	A	164	ALA	0	-0.018	0.005	18.667	0.748	0.748	0.000	0.000	0.000	0.000
160	A	165	ALA	0	0.043	0.016	19.310	0.639	0.639	0.000	0.000	0.000	0.000
161	A	166	LYS	1	0.820	0.901	17.824	15.898	15.898	0.000	0.000	0.000	0.000
162	A	167	GLU	-1	-0.759	-0.868	20.368	-12.609	-12.609	0.000	0.000	0.000	0.000
163	A	168	LEU	0	-0.013	0.009	23.668	0.533	0.533	0.000	0.000	0.000	0.000
164	A	169	PHE	0	0.013	0.007	21.234	0.351	0.351	0.000	0.000	0.000	0.000
165	A	170	GLU	-1	-0.889	-0.941	22.351	-13.944	-13.944	0.000	0.000	0.000	0.000
166	A	171	GLU	-1	-0.935	-0.958	25.600	-10.161	-10.161	0.000	0.000	0.000	0.000
167	A	172	VAL	0	-0.026	-0.021	28.424	0.422	0.422	0.000	0.000	0.000	0.000
168	A	173	GLY	0	0.021	0.026	27.783	0.289	0.289	0.000	0.000	0.000	0.000
169	A	174	PRO	0	-0.020	-0.029	26.387	-0.308	-0.308	0.000	0.000	0.000	0.000
170	A	175	LEU	0	-0.020	-0.002	25.412	0.415	0.415	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.851	-0.928	26.392	-10.713	-10.713	0.000	0.000	0.000	0.000
172	A	177	ALA	0	0.001	-0.007	25.481	-0.151	-0.151	0.000	0.000	0.000	0.000
173	A	178	LEU	0	-0.019	-0.002	20.730	0.189	0.189	0.000	0.000	0.000	0.000
174	A	179	PHE	0	0.023	0.022	23.242	-0.394	-0.394	0.000	0.000	0.000	0.000
175	A	180	VAL	0	-0.032	-0.039	19.848	0.038	0.038	0.000	0.000	0.000	0.000
176	A	181	CYS	0	-0.040	0.026	22.723	0.165	0.165	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.051	-0.017	17.524	-1.023	-1.023	0.000	0.000	0.000	0.000
178	A	183	GLY	0	0.094	0.046	19.797	0.659	0.659	0.000	0.000	0.000	0.000
179	A	184	GLY	0	0.051	0.019	16.615	-0.392	-0.392	0.000	0.000	0.000	0.000
180	A	185	GLY	0	0.064	0.016	14.559	-1.473	-1.473	0.000	0.000	0.000	0.000
181	A	186	GLY	0	-0.007	-0.002	13.509	-0.906	-0.906	0.000	0.000	0.000	0.000
182	A	187	LEU	0	-0.002	-0.005	14.586	-0.737	-0.737	0.000	0.000	0.000	0.000
183	A	188	LEU	0	0.059	0.055	16.274	-0.188	-0.188	0.000	0.000	0.000	0.000
184	A	189	SER	0	0.005	-0.012	11.090	-0.633	-0.633	0.000	0.000	0.000	0.000
185	A	190	GLY	0	0.042	0.019	13.030	-0.836	-0.836	0.000	0.000	0.000	0.000
186	A	191	SER	0	-0.038	-0.051	14.262	0.674	0.674	0.000	0.000	0.000	0.000
187	A	192	ALA	0	0.016	0.018	13.869	0.619	0.619	0.000	0.000	0.000	0.000
188	A	193	LEU	0	-0.065	-0.028	9.583	0.114	0.114	0.000	0.000	0.000	0.000
189	A	194	ALA	0	-0.022	-0.009	13.702	0.364	0.364	0.000	0.000	0.000	0.000
190	A	195	ALA	0	0.032	0.004	16.871	0.601	0.601	0.000	0.000	0.000	0.000
191	A	196	ARG	1	0.796	0.857	15.262	17.134	17.134	0.000	0.000	0.000	0.000
192	A	197	HIS	0	-0.030	0.004	15.955	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	198	PHE	0	-0.008	-0.014	17.732	0.479	0.479	0.000	0.000	0.000	0.000
194	A	199	ALA	0	-0.003	-0.004	21.061	0.839	0.839	0.000	0.000	0.000	0.000
195	A	200	PRO	0	-0.009	0.001	19.935	-0.070	-0.070	0.000	0.000	0.000	0.000
196	A	201	ASN	0	-0.045	-0.019	20.930	-0.329	-0.329	0.000	0.000	0.000	0.000
197	A	202	CYS	0	-0.053	-0.001	22.230	0.644	0.644	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.882	-0.929	21.650	-13.303	-13.303	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.049	-0.038	18.014	0.078	0.078	0.000	0.000	0.000	0.000
200	A	205	TYR	0	-0.004	-0.014	20.532	-0.049	-0.049	0.000	0.000	0.000	0.000
201	A	206	GLY	0	-0.002	-0.009	20.430	-0.117	-0.117	0.000	0.000	0.000	0.000
202	A	207	VAL	0	-0.032	-0.014	21.217	0.422	0.422	0.000	0.000	0.000	0.000
203	A	208	GLU	-1	-0.773	-0.882	21.327	-14.193	-14.193	0.000	0.000	0.000	0.000
204	A	209	PRO	0	0.034	0.014	24.989	0.400	0.400	0.000	0.000	0.000	0.000
205	A	210	GLU	-1	-0.887	-0.972	27.496	-9.463	-9.463	0.000	0.000	0.000	0.000
206	A	211	ALA	0	-0.043	-0.009	29.520	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	212	GLY	0	-0.043	-0.045	26.189	0.020	0.020	0.000	0.000	0.000	0.000
208	A	213	ASN	0	0.027	0.036	24.115	-0.345	-0.345	0.000	0.000	0.000	0.000
209	A	214	ASP	-1	-0.807	-0.907	19.420	-14.872	-14.872	0.000	0.000	0.000	0.000
210	A	215	GLY	0	0.031	0.008	18.156	-0.740	-0.740	0.000	0.000	0.000	0.000
211	A	216	GLN	0	-0.033	-0.030	18.706	-0.310	-0.310	0.000	0.000	0.000	0.000
212	A	217	GLN	0	-0.041	-0.032	21.097	-0.138	-0.138	0.000	0.000	0.000	0.000
213	A	218	SER	0	-0.026	-0.042	16.049	-0.268	-0.268	0.000	0.000	0.000	0.000
214	A	219	PHE	0	-0.083	-0.035	16.237	-0.609	-0.609	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.814	0.898	17.991	12.705	12.705	0.000	0.000	0.000	0.000
216	A	221	LYS	1	0.922	0.981	18.651	14.438	14.438	0.000	0.000	0.000	0.000
217	A	222	GLY	0	0.024	0.018	15.529	-0.119	-0.119	0.000	0.000	0.000	0.000
218	A	223	SER	0	-0.068	-0.056	13.991	-1.056	-1.056	0.000	0.000	0.000	0.000
219	A	224	ILE	0	-0.024	-0.010	11.320	0.679	0.679	0.000	0.000	0.000	0.000
220	A	225	VAL	0	-0.025	-0.006	15.707	0.425	0.425	0.000	0.000	0.000	0.000
221	A	226	HIS	0	-0.048	-0.039	16.353	-0.143	-0.143	0.000	0.000	0.000	0.000
222	A	227	ILE	0	-0.013	0.004	20.834	0.409	0.409	0.000	0.000	0.000	0.000
223	A	228	ASP	-1	-0.870	-0.930	24.042	-10.899	-10.899	0.000	0.000	0.000	0.000
224	A	229	THR	0	-0.059	-0.043	26.049	-0.183	-0.183	0.000	0.000	0.000	0.000
225	A	230	PRO	0	0.013	0.042	25.596	0.478	0.478	0.000	0.000	0.000	0.000
226	A	231	LYS	1	0.903	0.940	28.507	9.262	9.262	0.000	0.000	0.000	0.000
227	A	232	THR	0	0.011	-0.017	28.429	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	233	ILE	0	-0.033	-0.018	31.537	-0.101	-0.101	0.000	0.000	0.000	0.000
229	A	234	ALA	0	0.000	0.007	27.720	-0.035	-0.035	0.000	0.000	0.000	0.000
230	A	235	ASP	-1	-0.790	-0.876	27.364	-10.720	-10.720	0.000	0.000	0.000	0.000
231	A	236	GLY	0	-0.075	-0.046	25.187	-0.330	-0.330	0.000	0.000	0.000	0.000
232	A	237	ALA	0	-0.067	-0.054	22.951	-0.772	-0.772	0.000	0.000	0.000	0.000
233	A	238	GLN	0	-0.020	0.010	24.018	-0.073	-0.073	0.000	0.000	0.000	0.000
234	A	239	THR	0	-0.059	-0.047	18.436	-0.176	-0.176	0.000	0.000	0.000	0.000
235	A	240	GLN	0	0.065	0.034	20.893	0.489	0.489	0.000	0.000	0.000	0.000
236	A	241	HIS	1	0.935	0.959	15.169	17.161	17.161	0.000	0.000	0.000	0.000
237	A	242	LEU	0	0.013	0.032	13.982	-0.632	-0.632	0.000	0.000	0.000	0.000
238	A	243	GLY	0	-0.005	0.004	11.555	0.338	0.338	0.000	0.000	0.000	0.000
239	A	244	ASN	0	0.009	-0.005	7.396	0.526	0.526	0.000	0.000	0.000	0.000
241	A	246	THR	0	-0.055	-0.040	6.865	-0.535	-0.535	0.000	0.000	0.000	0.000
242	A	247	PHE	0	0.063	0.025	10.472	0.144	0.144	0.000	0.000	0.000	0.000
243	A	248	SER	0	-0.068	-0.048	6.160	0.922	0.922	0.000	0.000	0.000	0.000
244	A	249	ILE	0	0.012	0.006	7.185	0.468	0.468	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.003	-0.003	9.238	1.538	1.538	0.000	0.000	0.000	0.000
246	A	251	LYS	1	0.903	0.959	8.793	26.873	26.873	0.000	0.000	0.000	0.000
247	A	252	GLU	-1	-0.949	-0.971	8.153	-31.035	-31.035	0.000	0.000	0.000	0.000
248	A	253	LYS	1	0.831	0.925	9.326	28.596	28.596	0.000	0.000	0.000	0.000
249	A	254	VAL	0	-0.014	0.001	14.195	0.461	0.461	0.000	0.000	0.000	0.000
250	A	255	ASP	-1	-0.722	-0.804	16.950	-15.429	-15.429	0.000	0.000	0.000	0.000
251	A	256	ASP	-1	-0.798	-0.893	20.125	-12.365	-12.365	0.000	0.000	0.000	0.000
252	A	257	ILE	0	-0.090	-0.035	17.897	-0.421	-0.421	0.000	0.000	0.000	0.000
253	A	258	LEU	0	0.022	0.017	21.998	0.503	0.503	0.000	0.000	0.000	0.000
254	A	259	THR	0	-0.011	-0.012	25.348	-0.371	-0.371	0.000	0.000	0.000	0.000
255	A	260	VAL	0	-0.024	-0.006	27.884	0.232	0.232	0.000	0.000	0.000	0.000
256	A	261	SER	0	0.064	0.013	30.975	-0.114	-0.114	0.000	0.000	0.000	0.000
257	A	262	ASP	-1	-0.776	-0.890	32.808	-9.542	-9.542	0.000	0.000	0.000	0.000
258	A	263	GLU	-1	-0.942	-0.956	34.775	-7.636	-7.636	0.000	0.000	0.000	0.000
259	A	264	GLU	-1	-0.775	-0.870	34.432	-9.147	-9.147	0.000	0.000	0.000	0.000
260	A	265	LEU	0	-0.067	-0.030	30.343	-0.087	-0.087	0.000	0.000	0.000	0.000
261	A	266	ILE	0	0.012	0.008	34.346	0.003	0.003	0.000	0.000	0.000	0.000
262	A	267	ASP	-1	-0.841	-0.927	37.785	-7.691	-7.691	0.000	0.000	0.000	0.000
263	A	268	CYS	0	-0.129	-0.048	33.989	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	269	LEU	0	0.011	0.004	35.210	0.018	0.018	0.000	0.000	0.000	0.000
265	A	270	LYS	1	0.849	0.926	37.015	7.503	7.503	0.000	0.000	0.000	0.000
266	A	271	PHE	0	-0.025	-0.013	38.107	0.197	0.197	0.000	0.000	0.000	0.000
267	A	272	TYR	0	0.031	-0.014	32.306	0.009	0.009	0.000	0.000	0.000	0.000
268	A	273	ALA	0	0.047	0.043	38.198	0.083	0.083	0.000	0.000	0.000	0.000
269	A	274	ALA	0	0.008	-0.006	41.092	0.159	0.159	0.000	0.000	0.000	0.000
270	A	275	ARG	1	0.856	0.928	41.376	7.403	7.403	0.000	0.000	0.000	0.000
271	A	276	MET	0	-0.049	-0.014	35.362	0.006	0.006	0.000	0.000	0.000	0.000
272	A	277	LYS	1	0.847	0.941	40.063	7.097	7.097	0.000	0.000	0.000	0.000
273	A	278	ILE	0	-0.027	-0.010	34.537	-0.036	-0.036	0.000	0.000	0.000	0.000
274	A	279	VAL	0	0.028	0.022	35.562	0.040	0.040	0.000	0.000	0.000	0.000
275	A	280	VAL	0	-0.043	-0.022	31.423	-0.299	-0.299	0.000	0.000	0.000	0.000
276	A	281	GLU	-1	-0.838	-0.924	28.265	-10.971	-10.971	0.000	0.000	0.000	0.000
277	A	282	PRO	0	0.101	0.028	31.482	-0.170	-0.170	0.000	0.000	0.000	0.000
278	A	283	THR	0	0.026	0.012	25.212	-0.102	-0.102	0.000	0.000	0.000	0.000
279	A	284	GLY	0	-0.053	-0.024	27.150	-0.422	-0.422	0.000	0.000	0.000	0.000
280	A	285	CYS	0	-0.042	-0.022	28.723	0.086	0.086	0.000	0.000	0.000	0.000
281	A	286	LEU	0	-0.011	-0.001	25.110	0.095	0.095	0.000	0.000	0.000	0.000
282	A	287	SER	0	-0.017	-0.031	25.771	0.236	0.236	0.000	0.000	0.000	0.000
283	A	288	PHE	0	0.041	-0.008	27.275	0.165	0.165	0.000	0.000	0.000	0.000
284	A	289	ALA	0	0.032	0.019	30.949	0.256	0.256	0.000	0.000	0.000	0.000
285	A	290	ALA	0	0.082	0.035	28.241	0.215	0.215	0.000	0.000	0.000	0.000
286	A	291	ALA	0	-0.020	-0.005	29.781	0.163	0.163	0.000	0.000	0.000	0.000
287	A	292	ARG	1	0.837	0.908	31.123	8.600	8.600	0.000	0.000	0.000	0.000
288	A	293	ALA	0	0.017	0.024	32.579	0.260	0.260	0.000	0.000	0.000	0.000
289	A	294	MET	0	-0.044	-0.006	28.522	0.012	0.012	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.904	0.946	33.321	7.934	7.934	0.000	0.000	0.000	0.000
291	A	296	GLU	-1	-0.785	-0.874	35.454	-8.747	-8.747	0.000	0.000	0.000	0.000
292	A	297	LYS	1	0.821	0.886	31.734	9.113	9.113	0.000	0.000	0.000	0.000
293	A	298	LEU	0	-0.020	0.003	29.732	-0.221	-0.221	0.000	0.000	0.000	0.000
294	A	299	LYS	1	0.881	0.934	33.580	9.072	9.072	0.000	0.000	0.000	0.000
295	A	300	ASN	0	-0.024	-0.019	37.009	0.054	0.054	0.000	0.000	0.000	0.000
296	A	301	LYS	1	0.924	0.986	29.355	10.366	10.366	0.000	0.000	0.000	0.000
297	A	302	ARG	1	0.834	0.928	30.704	10.051	10.051	0.000	0.000	0.000	0.000
298	A	303	ILE	0	0.012	-0.006	29.061	-0.421	-0.421	0.000	0.000	0.000	0.000
299	A	304	GLY	0	0.026	0.013	26.697	0.218	0.218	0.000	0.000	0.000	0.000
300	A	305	ILE	0	-0.007	-0.011	27.031	-0.181	-0.181	0.000	0.000	0.000	0.000
301	A	306	ILE	0	0.009	0.002	22.615	0.043	0.043	0.000	0.000	0.000	0.000
302	A	307	ILE	0	0.013	0.029	26.002	-0.024	-0.024	0.000	0.000	0.000	0.000
303	A	308	SER	0	-0.038	-0.036	24.046	-0.061	-0.061	0.000	0.000	0.000	0.000
304	A	309	GLY	0	0.019	-0.005	25.912	-0.391	-0.391	0.000	0.000	0.000	0.000
305	A	310	GLY	0	0.090	0.033	28.390	0.241	0.241	0.000	0.000	0.000	0.000
306	A	311	ASN	0	-0.127	-0.041	28.918	0.541	0.541	0.000	0.000	0.000	0.000
307	A	312	VAL	0	-0.038	-0.017	31.785	-0.144	-0.144	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.869	-0.943	34.151	-8.075	-8.075	0.000	0.000	0.000	0.000
309	A	314	ILE	0	0.023	0.004	36.849	0.039	0.039	0.000	0.000	0.000	0.000
310	A	315	GLU	-1	-0.868	-0.920	40.262	-6.987	-6.987	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.812	0.876	32.265	9.428	9.428	0.000	0.000	0.000	0.000
312	A	317	TYR	0	-0.009	-0.012	37.745	-0.070	-0.070	0.000	0.000	0.000	0.000
313	A	318	ALA	0	0.029	0.008	39.547	0.060	0.060	0.000	0.000	0.000	0.000
314	A	319	HIS	0	0.007	0.023	40.868	0.177	0.177	0.000	0.000	0.000	0.000
315	A	320	PHE	0	0.005	-0.023	35.625	0.001	0.001	0.000	0.000	0.000	0.000
316	A	321	LEU	0	-0.078	-0.042	40.766	0.014	0.014	0.000	0.000	0.000	0.000
317	A	322	SER	0	-0.068	-0.035	43.128	0.194	0.194	0.000	0.000	0.000	0.000
318	A	323	GLN	-1	-0.885	-0.915	41.801	-6.972	-6.972	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:VAL)