FMO DATABASE

FMODB ID: VYZ31

Calculation Name: 3AXY-C-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphoserine

Ligand 3-letter code: SEP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3AXY

Chain ID: C

ChEMBL ID:

UniProt ID: Q6ZKC0

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	235
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2910502.513927
FMO2-HF: Nuclear repulsion	2816198.497242
FMO2-HF: Total energy	-94304.016685
FMO2-MP2: Total energy	-94577.443095

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:1: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.
-176.86	-169.324	19.112	-10.076	-16.571	-0.09

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.776 / q_NPA : 0.890

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ARG	1	0.974	0.989	2.862	42.699	45.560	0.322	-1.466	-1.716	-0.009
5	A	5	GLU	-1	-0.875	-0.929	2.180	-90.309	-86.263	6.961	-5.278	-5.729	-0.056
6	A	6	ASN	0	-0.064	-0.048	2.334	-5.087	-5.692	7.992	-2.407	-4.980	-0.012
7	A	7	VAL	0	0.093	0.040	3.323	4.436	4.257	0.032	0.361	-0.214	0.000
9	A	9	MET	0	-0.010	-0.015	2.169	3.037	2.345	3.037	-0.502	-1.843	-0.004
10	A	10	ALA	0	-0.010	0.002	4.513	2.929	2.992	-0.001	-0.011	-0.051	0.000
25	A	25	TYR	0	-0.067	-0.041	2.759	-6.912	-5.205	0.764	-0.691	-1.780	-0.009
28	A	28	LYS	1	0.881	0.939	4.508	32.005	32.340	0.005	-0.082	-0.258	0.000
4	A	4	GLU	-1	-0.804	-0.900	5.638	-32.216	-32.216	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.034	-0.006	5.484	2.922	2.922	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.900	0.933	7.068	23.431	23.431	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.026	-0.013	7.268	1.551	1.551	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.008	-0.010	8.032	1.442	1.442	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.918	-0.969	9.678	-15.919	-15.919	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.052	-0.031	12.269	0.546	0.546	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.058	-0.017	12.135	0.772	0.772	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.958	-0.971	14.059	-12.356	-12.356	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.823	0.901	11.609	17.767	17.767	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.074	0.016	11.805	-1.189	-1.189	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.802	-0.912	12.868	-15.530	-15.530	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.821	-0.896	8.565	-20.594	-20.594	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.059	-0.007	8.004	-1.836	-1.836	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.008	0.002	9.116	-1.214	-1.214	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.952	-0.974	8.386	-23.489	-23.489	0.000	0.000	0.000	0.000
26	A	26	MET	0	0.017	0.014	5.901	-2.897	-2.897	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.775	-0.858	8.866	-19.468	-19.468	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.008	0.000	6.939	-2.008	-2.008	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.009	-0.001	8.556	1.048	1.048	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.806	0.887	10.596	23.197	23.197	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.098	-0.035	7.207	-1.754	-1.754	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.008	0.030	9.768	-0.539	-0.539	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.917	-0.970	12.536	-18.170	-18.170	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.041	-0.039	15.702	0.506	0.506	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-1.007	-0.990	14.434	-20.302	-20.302	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.736	-0.864	16.021	-14.809	-14.809	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.012	0.008	12.419	-0.503	-0.503	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.031	0.016	14.097	1.761	1.761	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.027	0.001	16.188	-0.217	-0.217	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.846	-0.901	12.782	-19.952	-19.952	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.828	-0.932	10.864	-24.143	-24.143	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.914	0.968	13.327	13.713	13.713	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.002	-0.008	16.622	0.764	0.764	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.049	0.007	10.429	0.333	0.333	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.004	0.006	12.656	0.169	0.169	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.004	-0.012	13.999	0.767	0.767	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.011	-0.002	15.687	0.699	0.699	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.038	0.022	12.681	0.577	0.577	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.017	-0.034	14.582	0.966	0.966	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.875	0.960	17.137	13.305	13.305	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.007	-0.004	17.156	1.057	1.057	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.002	0.014	15.251	0.530	0.530	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.018	-0.010	18.426	0.539	0.539	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.022	0.016	21.667	0.540	0.540	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.036	0.018	21.723	0.500	0.500	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.794	0.896	18.592	13.476	13.476	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.881	0.915	25.141	10.702	10.702	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.044	-0.014	26.868	0.392	0.392	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.007	-0.013	26.640	0.364	0.364	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.034	-0.036	29.134	0.290	0.290	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.969	0.984	29.103	9.451	9.451	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.016	0.005	31.191	0.286	0.286	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.014	-0.002	32.272	0.243	0.243	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.006	0.003	34.975	0.289	0.289	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.009	0.012	36.879	0.272	0.272	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.046	-0.031	37.834	0.233	0.233	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.720	-0.823	38.275	-7.408	-7.408	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.050	0.024	40.663	0.083	0.083	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.891	0.950	42.618	6.847	6.847	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.788	-0.850	43.341	-6.353	-6.353	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.840	-0.926	44.163	-6.684	-6.684	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.043	-0.012	46.708	0.141	0.141	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.774	0.872	45.830	6.386	6.386	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.048	0.043	49.782	0.110	0.110	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.061	-0.039	47.082	0.147	0.147	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.880	-0.973	46.436	-6.402	-6.402	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.976	-0.984	45.647	-6.408	-6.408	0.000	0.000	0.000	0.000
79	A	79	HIS	0	-0.075	-0.052	42.909	-0.132	-0.132	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.011	0.014	41.616	-0.233	-0.233	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.044	-0.017	41.255	-0.216	-0.216	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.068	0.034	38.896	-0.206	-0.206	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.047	-0.021	37.187	-0.258	-0.258	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.832	0.899	36.384	6.871	6.871	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.962	-0.965	34.517	-8.390	-8.390	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.032	-0.022	29.806	-0.385	-0.385	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.792	0.835	31.617	7.674	7.674	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.040	0.022	31.641	-0.257	-0.257	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.937	0.967	27.041	9.757	9.757	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.029	0.013	27.147	-0.422	-0.422	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.774	-0.863	27.189	-9.004	-9.004	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.039	0.001	27.688	-0.252	-0.252	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.895	-0.951	22.729	-12.155	-12.155	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.005	0.000	23.296	-0.478	-0.478	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.009	-0.026	24.597	-0.155	-0.155	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.879	0.946	21.283	11.237	11.237	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.007	0.004	18.980	-0.509	-0.509	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.034	-0.014	20.329	-0.329	-0.329	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.812	-0.884	22.670	-12.910	-12.910	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.009	0.014	18.480	-0.233	-0.233	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.040	0.018	17.270	-0.456	-0.456	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.005	0.000	19.315	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.838	0.900	20.084	12.938	12.938	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.013	0.017	14.227	-0.328	-0.328	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.011	-0.015	18.110	-0.193	-0.193	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.829	-0.901	20.970	-11.836	-11.836	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.075	-0.049	18.593	-0.196	-0.196	0.000	0.000	0.000	0.000
108	A	108	HIS	1	0.901	0.956	14.679	18.693	18.693	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.028	0.041	15.707	0.328	0.328	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.013	0.022	19.499	0.427	0.427	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.056	-0.022	21.366	0.520	0.520	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.025	-0.025	19.268	0.305	0.305	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.061	-0.039	21.300	0.225	0.225	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.054	-0.039	23.251	0.766	0.766	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.020	0.019	25.060	0.576	0.576	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.058	0.024	26.733	-0.198	-0.198	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.855	-0.923	25.378	-11.621	-11.621	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.041	-0.031	22.543	-0.040	-0.040	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.878	0.931	23.984	11.702	11.702	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.016	0.015	26.704	0.028	0.028	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.016	-0.003	19.892	0.085	0.085	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.051	-0.001	18.040	-0.250	-0.250	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.022	0.001	23.802	0.032	0.032	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.899	0.944	25.117	11.300	11.300	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.062	-0.009	18.080	0.056	0.056	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.875	0.912	24.297	11.237	11.237	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.051	0.013	25.950	0.218	0.218	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.806	-0.851	25.145	-10.520	-10.520	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.016	-0.030	20.551	0.106	0.106	0.000	0.000	0.000	0.000
130	A	130	HIS	0	0.024	0.010	25.564	0.289	0.289	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.930	0.964	28.918	9.897	9.897	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.071	-0.052	23.761	0.041	0.041	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.011	0.014	27.269	0.085	0.085	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.001	-0.010	29.725	0.274	0.274	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.850	-0.913	30.168	-9.264	-9.264	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.013	-0.004	28.230	0.150	0.150	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.821	0.919	30.631	9.615	9.615	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.056	0.008	34.536	0.242	0.242	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.006	-0.010	38.325	-0.084	-0.084	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.004	-0.006	40.225	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.770	-0.864	33.114	-9.153	-9.153	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.849	0.933	35.287	7.658	7.658	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.885	0.934	36.602	7.398	7.398	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.941	-0.965	34.365	-8.847	-8.847	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.049	0.037	32.108	-0.151	-0.151	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.019	0.013	33.322	-0.156	-0.156	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.881	-0.937	35.837	-7.609	-7.609	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.027	-0.023	31.611	-0.079	-0.079	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.047	-0.037	31.728	-0.282	-0.282	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.025	0.004	32.820	-0.068	-0.068	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.052	-0.030	33.299	0.080	0.080	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.020	-0.002	29.526	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	153	TYR	0	0.035	-0.018	29.020	-0.052	-0.052	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.917	0.974	32.759	8.043	8.043	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.037	0.022	32.414	0.055	0.055	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.018	-0.010	30.184	-0.094	-0.094	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.009	-0.017	31.838	0.021	0.021	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.900	-0.955	35.116	-8.093	-8.093	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.012	-0.013	31.178	0.042	0.042	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.014	-0.012	32.510	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.034	-0.018	33.892	0.091	0.091	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.052	-0.016	36.695	0.164	0.164	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.864	-0.939	33.205	-9.101	-9.101	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.114	-0.048	29.789	-0.220	-0.220	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.060	0.038	33.847	0.211	0.211	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.004	0.001	35.250	-0.257	-0.257	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.038	0.022	35.706	-0.151	-0.151	0.000	0.000	0.000	0.000
168	A	168	HIS	0	-0.010	0.008	27.592	-0.098	-0.098	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.067	0.019	27.906	0.014	0.014	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.048	-0.024	24.863	-0.099	-0.099	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.835	0.915	28.526	8.229	8.229	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.006	0.009	32.126	0.138	0.138	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.030	0.006	28.971	0.131	0.131	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.062	-0.023	30.014	-0.113	-0.113	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.039	0.017	31.191	0.129	0.129	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.005	0.020	30.244	0.192	0.192	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.067	-0.062	27.404	0.238	0.238	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.001	0.003	31.645	0.109	0.109	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.014	-0.011	34.434	0.208	0.208	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.040	0.013	32.658	0.165	0.165	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.017	-0.012	33.783	0.073	0.073	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.010	-0.017	35.461	0.228	0.228	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.013	0.017	38.201	0.171	0.171	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.927	-0.968	33.942	-8.318	-8.318	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.104	-0.040	33.754	0.022	0.022	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.001	-0.018	37.613	0.159	0.159	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.033	0.015	40.818	0.219	0.219	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.048	-0.033	42.421	0.239	0.239	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.073	0.034	43.373	-0.112	-0.112	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.819	-0.901	44.172	-6.303	-6.303	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.862	0.932	43.177	6.628	6.628	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.013	0.001	39.920	-0.114	-0.114	0.000	0.000	0.000	0.000
193	A	193	CYS	0	-0.002	-0.005	40.788	-0.127	-0.127	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.011	-0.007	43.146	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.023	0.005	37.313	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.033	0.006	38.651	-0.100	-0.100	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.807	0.884	39.608	6.514	6.514	0.000	0.000	0.000	0.000
198	A	198	GLN	0	-0.062	-0.037	42.348	0.089	0.089	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.038	0.011	37.450	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.009	0.000	38.919	-0.078	-0.078	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.790	-0.890	40.287	-6.653	-6.653	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.852	-0.902	40.431	-7.492	-7.492	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.012	0.015	37.780	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.041	-0.032	39.611	0.009	0.009	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.120	-0.066	42.454	0.097	0.097	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.789	-0.917	39.317	-7.735	-7.735	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.034	-0.006	37.288	-0.136	-0.136	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.964	-0.972	39.789	-7.037	-7.037	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.072	-0.051	40.150	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.057	-0.008	35.299	-0.151	-0.151	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.004	-0.001	35.681	0.132	0.132	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.842	-0.939	34.432	-8.476	-8.476	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.867	-0.930	29.594	-9.678	-9.678	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.029	0.022	31.237	-0.107	-0.107	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.047	0.028	32.261	0.012	0.012	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.785	0.892	31.176	9.186	9.186	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.912	-0.950	27.702	-10.630	-10.630	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.057	-0.054	30.174	-0.035	-0.035	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.024	-0.046	33.128	0.068	0.068	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.019	0.011	28.556	0.134	0.134	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.001	-0.012	28.060	0.063	0.063	0.000	0.000	0.000	0.000
222	A	222	MET	0	-0.015	0.003	32.007	0.137	0.137	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.032	-0.006	34.121	0.133	0.133	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.031	0.018	29.574	0.136	0.136	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.021	-0.003	34.240	0.134	0.134	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.862	0.905	36.575	7.726	7.726	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.834	-0.877	36.714	-7.490	-7.490	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.006	-0.006	34.514	0.137	0.137	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.044	-0.017	38.455	0.176	0.176	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.038	-0.037	41.593	0.212	0.212	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.021	-0.004	38.790	0.124	0.124	0.000	0.000	0.000	0.000
232	A	232	TRP	0	-0.056	-0.049	37.147	0.098	0.098	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.044	-0.013	43.539	0.134	0.134	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.097	-0.043	45.377	0.104	0.104	0.000	0.000	0.000	0.000
235	A	235	ASP	-2	-1.913	-1.943	47.672	-11.612	-11.612	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:1:MET)