FMO DATABASE

FMODB ID: 2R7GR

Calculation Name: 2NPM-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphoserine

Ligand 3-letter code: SEP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2NPM

Chain ID: A

ChEMBL ID:

UniProt ID: Q5CUW0

Base Structure: X-ray

Registration Date: 2025-10-04

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	239
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3003583.861531
FMO2-HF: Nuclear repulsion	2905828.829188
FMO2-HF: Total energy	-97755.032343
FMO2-MP2: Total energy	-98034.106979

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:21:MET)

Summations of interaction energy for fragment #1(A:21: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.
-182.454	-172.656	4.818	-5.643	-8.972	-0.051

Interaction energy analysis for fragmet #1(A:21:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / q_NPA : 0.916

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	23	ASP	-1	-0.832	-0.913	3.772	-35.059	-32.482	-0.009	-1.035	-1.533	-0.002
4	A	24	SER	0	-0.032	-0.012	2.558	7.209	8.949	1.081	-0.988	-1.832	-0.002
5	A	25	VAL	0	0.030	0.014	3.865	4.934	5.414	0.000	-0.072	-0.408	0.000
38	A	58	ARG	0	0.024	0.024	4.649	-1.955	-1.882	-0.001	-0.004	-0.068	0.000
39	A	59	GLN	0	-0.082	-0.053	2.481	-15.176	-12.084	1.911	-1.861	-3.142	-0.025
40	A	60	GLU	-1	-0.881	-0.911	2.535	-46.983	-45.147	1.836	-1.683	-1.989	-0.022
6	A	26	ASN	0	-0.028	-0.012	5.462	6.655	6.655	0.000	0.000	0.000	0.000
7	A	27	ALA	0	0.018	0.005	7.870	3.461	3.461	0.000	0.000	0.000	0.000
8	A	28	ARG	0	0.070	0.067	5.841	5.265	5.265	0.000	0.000	0.000	0.000
9	A	29	GLU	-1	-0.943	-0.972	8.827	-20.397	-20.397	0.000	0.000	0.000	0.000
10	A	30	SER	0	-0.028	-0.010	10.976	2.812	2.812	0.000	0.000	0.000	0.000
11	A	31	ASN	0	0.014	-0.001	11.398	2.543	2.543	0.000	0.000	0.000	0.000
12	A	32	VAL	0	0.029	0.007	11.930	1.741	1.741	0.000	0.000	0.000	0.000
13	A	33	TYR	0	-0.044	-0.017	14.391	1.492	1.492	0.000	0.000	0.000	0.000
14	A	34	MET	0	-0.018	-0.013	16.669	1.242	1.242	0.000	0.000	0.000	0.000
15	A	35	ALA	0	-0.003	0.003	17.157	0.916	0.916	0.000	0.000	0.000	0.000
16	A	36	LYS	1	0.873	0.933	16.408	16.790	16.790	0.000	0.000	0.000	0.000
17	A	37	LEU	0	-0.006	-0.001	20.693	0.752	0.752	0.000	0.000	0.000	0.000
18	A	38	ALA	0	-0.014	-0.014	21.950	0.612	0.612	0.000	0.000	0.000	0.000
19	A	39	GLU	-1	-0.909	-0.973	22.632	-11.847	-11.847	0.000	0.000	0.000	0.000
20	A	40	GLN	0	-0.068	-0.039	24.125	0.169	0.169	0.000	0.000	0.000	0.000
21	A	41	ALA	0	-0.052	-0.013	26.469	0.421	0.421	0.000	0.000	0.000	0.000
22	A	42	GLU	-1	-0.954	-0.972	28.075	-9.004	-9.004	0.000	0.000	0.000	0.000
23	A	43	ARG	1	0.754	0.839	26.059	11.337	11.337	0.000	0.000	0.000	0.000
24	A	44	TYR	0	0.052	0.001	24.901	-0.441	-0.441	0.000	0.000	0.000	0.000
25	A	45	ASP	-1	-0.778	-0.864	23.879	-11.074	-11.074	0.000	0.000	0.000	0.000
26	A	46	GLU	-1	-0.835	-0.874	22.450	-12.440	-12.440	0.000	0.000	0.000	0.000
27	A	47	MET	0	-0.049	0.010	20.476	-0.567	-0.567	0.000	0.000	0.000	0.000
28	A	48	ALA	0	-0.014	-0.004	19.155	-0.707	-0.707	0.000	0.000	0.000	0.000
29	A	49	LYS	1	0.827	0.892	16.719	16.456	16.456	0.000	0.000	0.000	0.000
30	A	50	TYR	0	0.014	-0.007	16.206	-0.582	-0.582	0.000	0.000	0.000	0.000
31	A	51	MET	0	-0.014	-0.008	13.969	-1.301	-1.301	0.000	0.000	0.000	0.000
32	A	52	LYS	1	0.824	0.898	13.964	14.765	14.765	0.000	0.000	0.000	0.000
33	A	53	ASP	-1	-0.826	-0.891	12.953	-19.345	-19.345	0.000	0.000	0.000	0.000
34	A	54	VAL	0	-0.049	-0.016	9.148	-2.124	-2.124	0.000	0.000	0.000	0.000
35	A	55	VAL	0	-0.023	-0.006	8.979	-1.571	-1.571	0.000	0.000	0.000	0.000
36	A	56	GLU	-1	-0.927	-0.976	10.179	-18.115	-18.115	0.000	0.000	0.000	0.000
37	A	57	ALA	0	-0.043	-0.015	7.408	-0.469	-0.469	0.000	0.000	0.000	0.000
41	A	61	SER	0	-0.028	-0.036	5.619	2.273	2.273	0.000	0.000	0.000	0.000
42	A	62	GLU	-1	-0.839	-0.902	7.451	-22.428	-22.428	0.000	0.000	0.000	0.000
43	A	63	GLU	-1	-0.816	-0.880	9.957	-15.097	-15.097	0.000	0.000	0.000	0.000
44	A	64	LEU	0	0.032	0.029	9.820	-1.347	-1.347	0.000	0.000	0.000	0.000
45	A	65	THR	0	0.009	-0.007	9.508	1.172	1.172	0.000	0.000	0.000	0.000
46	A	66	VAL	0	0.027	0.006	12.242	0.203	0.203	0.000	0.000	0.000	0.000
47	A	67	GLU	-1	-0.839	-0.902	15.167	-15.728	-15.728	0.000	0.000	0.000	0.000
48	A	68	GLU	0	-0.028	-0.074	9.866	0.321	0.321	0.000	0.000	0.000	0.000
49	A	69	ARG	1	0.811	0.917	14.889	14.159	14.159	0.000	0.000	0.000	0.000
50	A	70	ASN	0	0.016	-0.002	16.655	0.619	0.619	0.000	0.000	0.000	0.000
51	A	71	LEU	0	0.022	0.013	16.159	0.435	0.435	0.000	0.000	0.000	0.000
52	A	72	LEU	0	0.024	0.014	15.579	0.514	0.514	0.000	0.000	0.000	0.000
53	A	73	SER	0	-0.028	-0.017	18.468	0.650	0.650	0.000	0.000	0.000	0.000
54	A	74	VAL	0	0.006	-0.006	21.687	0.510	0.510	0.000	0.000	0.000	0.000
55	A	75	ALA	0	0.046	0.024	20.825	0.494	0.494	0.000	0.000	0.000	0.000
56	A	76	TYR	0	0.002	-0.034	18.945	0.344	0.344	0.000	0.000	0.000	0.000
57	A	77	LYS	1	0.918	0.976	23.866	10.287	10.287	0.000	0.000	0.000	0.000
58	A	78	ASN	0	-0.041	-0.025	26.410	0.792	0.792	0.000	0.000	0.000	0.000
59	A	79	ALA	0	0.027	0.030	25.666	0.376	0.376	0.000	0.000	0.000	0.000
60	A	80	VAL	0	0.003	0.002	27.582	0.403	0.403	0.000	0.000	0.000	0.000
61	A	81	GLY	0	0.005	0.007	29.390	0.380	0.380	0.000	0.000	0.000	0.000
62	A	82	SER	0	-0.012	-0.011	31.022	0.389	0.389	0.000	0.000	0.000	0.000
63	A	83	ARG	1	0.764	0.853	29.064	10.218	10.218	0.000	0.000	0.000	0.000
64	A	84	ARG	1	0.850	0.884	32.242	8.980	8.980	0.000	0.000	0.000	0.000
65	A	85	SER	0	-0.068	-0.027	35.430	0.338	0.338	0.000	0.000	0.000	0.000
66	A	86	SER	0	0.001	-0.014	36.886	0.278	0.278	0.000	0.000	0.000	0.000
67	A	87	TRP	0	-0.032	-0.026	37.708	0.217	0.217	0.000	0.000	0.000	0.000
68	A	88	ARG	1	0.969	1.002	36.488	8.045	8.045	0.000	0.000	0.000	0.000
69	A	89	ILE	0	-0.010	0.004	41.484	0.234	0.234	0.000	0.000	0.000	0.000
70	A	90	ILE	0	-0.023	-0.014	40.852	0.208	0.208	0.000	0.000	0.000	0.000
71	A	91	SER	0	0.045	0.012	42.753	0.168	0.168	0.000	0.000	0.000	0.000
72	A	92	SER	0	-0.007	0.003	45.463	0.218	0.218	0.000	0.000	0.000	0.000
73	A	93	VAL	0	-0.048	-0.033	47.672	0.178	0.178	0.000	0.000	0.000	0.000
74	A	94	GLU	-1	-0.758	-0.850	46.406	-6.463	-6.463	0.000	0.000	0.000	0.000
75	A	95	GLN	0	0.014	0.008	47.520	0.041	0.041	0.000	0.000	0.000	0.000
76	A	96	LYS	1	0.916	0.963	49.863	6.197	6.197	0.000	0.000	0.000	0.000
77	A	97	GLU	-1	-0.846	-0.913	53.051	-5.501	-5.501	0.000	0.000	0.000	0.000
78	A	98	HIS	0	-0.008	0.001	53.426	0.065	0.065	0.000	0.000	0.000	0.000
79	A	99	SER	0	-0.069	-0.040	55.298	0.101	0.101	0.000	0.000	0.000	0.000
80	A	100	ARG	1	0.820	0.901	57.400	5.424	5.424	0.000	0.000	0.000	0.000
81	A	101	ASN	0	-0.034	-0.003	59.267	0.070	0.070	0.000	0.000	0.000	0.000
82	A	102	ALA	0	0.031	0.028	57.094	0.053	0.053	0.000	0.000	0.000	0.000
83	A	103	GLU	-1	-0.839	-0.938	55.624	-5.387	-5.387	0.000	0.000	0.000	0.000
84	A	104	ASP	-1	-0.879	-0.933	54.594	-5.599	-5.599	0.000	0.000	0.000	0.000
85	A	105	ALA	0	0.039	0.016	53.210	-0.119	-0.119	0.000	0.000	0.000	0.000
86	A	106	SER	0	0.000	-0.004	51.355	-0.169	-0.169	0.000	0.000	0.000	0.000
87	A	107	LYS	1	0.859	0.919	49.973	5.603	5.603	0.000	0.000	0.000	0.000
88	A	108	MET	0	-0.098	-0.051	49.016	-0.093	-0.093	0.000	0.000	0.000	0.000
89	A	109	CYS	0	-0.027	-0.010	46.912	-0.160	-0.160	0.000	0.000	0.000	0.000
90	A	110	GLY	0	0.099	0.055	45.354	-0.166	-0.166	0.000	0.000	0.000	0.000
91	A	111	LYS	1	0.891	0.956	44.299	6.301	6.301	0.000	0.000	0.000	0.000
92	A	112	TYR	0	-0.026	-0.012	41.161	-0.227	-0.227	0.000	0.000	0.000	0.000
93	A	113	ARG	1	0.797	0.845	40.915	6.802	6.802	0.000	0.000	0.000	0.000
94	A	114	SER	0	0.005	-0.017	39.656	-0.172	-0.172	0.000	0.000	0.000	0.000
95	A	115	LYS	1	0.907	0.960	37.508	7.858	7.858	0.000	0.000	0.000	0.000
96	A	116	VAL	0	0.023	0.010	35.840	-0.239	-0.239	0.000	0.000	0.000	0.000
97	A	117	GLU	-1	-0.752	-0.859	34.950	-7.750	-7.750	0.000	0.000	0.000	0.000
98	A	118	ALA	0	-0.005	0.021	34.111	-0.200	-0.200	0.000	0.000	0.000	0.000
99	A	119	GLU	-1	-0.879	-0.931	31.288	-9.357	-9.357	0.000	0.000	0.000	0.000
100	A	120	LEU	0	-0.032	-0.018	30.148	-0.326	-0.326	0.000	0.000	0.000	0.000
101	A	121	THR	0	-0.009	-0.012	29.910	-0.235	-0.235	0.000	0.000	0.000	0.000
102	A	122	ASP	-1	-0.909	-0.949	27.418	-10.461	-10.461	0.000	0.000	0.000	0.000
103	A	123	ILE	0	-0.044	-0.022	25.569	-0.471	-0.471	0.000	0.000	0.000	0.000
104	A	124	CYS	0	-0.061	-0.033	24.970	-0.331	-0.331	0.000	0.000	0.000	0.000
105	A	125	ASN	0	0.032	0.003	25.062	-0.280	-0.280	0.000	0.000	0.000	0.000
106	A	126	ASP	-1	-0.822	-0.863	20.501	-14.291	-14.291	0.000	0.000	0.000	0.000
107	A	127	ILE	0	0.039	0.011	19.099	-0.559	-0.559	0.000	0.000	0.000	0.000
108	A	128	LEU	0	-0.011	-0.005	20.489	-0.376	-0.376	0.000	0.000	0.000	0.000
109	A	129	THR	0	-0.060	-0.017	19.197	-0.142	-0.142	0.000	0.000	0.000	0.000
110	A	130	MET	0	0.006	0.015	15.473	-0.297	-0.297	0.000	0.000	0.000	0.000
111	A	131	LEU	0	-0.016	-0.013	16.677	-0.568	-0.568	0.000	0.000	0.000	0.000
112	A	132	ASP	-1	-0.836	-0.901	18.693	-12.021	-12.021	0.000	0.000	0.000	0.000
113	A	133	LYS	1	0.860	0.929	17.385	13.311	13.311	0.000	0.000	0.000	0.000
114	A	134	HIS	0	0.033	0.023	11.624	0.127	0.127	0.000	0.000	0.000	0.000
115	A	135	LEU	0	-0.015	0.007	13.320	-0.304	-0.304	0.000	0.000	0.000	0.000
116	A	136	ILE	0	-0.013	-0.008	15.244	0.042	0.042	0.000	0.000	0.000	0.000
117	A	137	PRO	0	-0.081	-0.039	15.357	0.211	0.211	0.000	0.000	0.000	0.000
118	A	138	THR	0	-0.026	-0.014	10.841	-0.115	-0.115	0.000	0.000	0.000	0.000
119	A	139	ALA	0	-0.012	0.004	13.561	-0.147	-0.147	0.000	0.000	0.000	0.000
120	A	140	THR	0	-0.003	0.000	13.722	0.631	0.631	0.000	0.000	0.000	0.000
121	A	141	SER	0	-0.031	-0.042	16.064	0.719	0.719	0.000	0.000	0.000	0.000
122	A	142	PRO	0	0.026	0.001	18.472	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	143	ASP	-1	-0.811	-0.902	20.097	-12.026	-12.026	0.000	0.000	0.000	0.000
124	A	144	SER	0	-0.002	-0.037	16.535	0.307	0.307	0.000	0.000	0.000	0.000
125	A	145	LYS	1	0.932	0.978	18.990	12.670	12.670	0.000	0.000	0.000	0.000
126	A	146	VAL	0	-0.001	0.012	20.682	0.196	0.196	0.000	0.000	0.000	0.000
127	A	147	PHE	0	-0.015	-0.003	20.068	0.225	0.225	0.000	0.000	0.000	0.000
128	A	148	TYR	0	0.057	0.004	15.185	0.062	0.062	0.000	0.000	0.000	0.000
129	A	149	PHE	0	0.009	0.010	20.925	0.101	0.101	0.000	0.000	0.000	0.000
130	A	150	LYS	1	0.903	0.949	24.019	10.501	10.501	0.000	0.000	0.000	0.000
131	A	151	MET	0	-0.067	-0.011	20.500	0.143	0.143	0.000	0.000	0.000	0.000
132	A	152	LYS	1	0.845	0.893	23.554	11.224	11.224	0.000	0.000	0.000	0.000
133	A	153	GLY	0	0.046	0.014	25.118	0.256	0.256	0.000	0.000	0.000	0.000
134	A	154	ASP	-1	-0.799	-0.850	27.233	-9.447	-9.447	0.000	0.000	0.000	0.000
135	A	155	TYR	0	0.016	-0.004	24.210	0.286	0.286	0.000	0.000	0.000	0.000
136	A	156	HIS	0	0.070	0.043	27.566	-0.126	-0.126	0.000	0.000	0.000	0.000
137	A	157	ARG	1	0.830	0.923	30.178	8.974	8.974	0.000	0.000	0.000	0.000
138	A	158	TYR	0	-0.051	-0.047	27.977	0.302	0.302	0.000	0.000	0.000	0.000
139	A	159	ILE	0	0.034	0.019	29.103	0.172	0.172	0.000	0.000	0.000	0.000
140	A	160	SER	0	0.009	-0.003	33.100	0.289	0.289	0.000	0.000	0.000	0.000
141	A	161	GLU	-1	-0.835	-0.880	35.176	-8.114	-8.114	0.000	0.000	0.000	0.000
142	A	162	PHE	0	-0.013	-0.005	33.586	0.211	0.211	0.000	0.000	0.000	0.000
143	A	163	SER	0	-0.020	0.001	36.034	0.140	0.140	0.000	0.000	0.000	0.000
144	A	164	THR	0	-0.025	-0.029	38.731	0.168	0.168	0.000	0.000	0.000	0.000
145	A	165	GLY	0	0.006	-0.004	41.521	-0.073	-0.073	0.000	0.000	0.000	0.000
146	A	166	ASP	-1	-0.865	-0.942	41.211	-7.021	-7.021	0.000	0.000	0.000	0.000
147	A	167	SER	0	-0.037	-0.015	37.489	-0.190	-0.190	0.000	0.000	0.000	0.000
148	A	168	LYS	1	0.894	0.960	36.888	7.024	7.024	0.000	0.000	0.000	0.000
149	A	169	GLN	0	-0.066	-0.028	37.981	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	170	SER	0	0.050	0.019	34.346	-0.061	-0.061	0.000	0.000	0.000	0.000
151	A	171	SER	0	0.001	-0.007	33.047	-0.149	-0.149	0.000	0.000	0.000	0.000
152	A	172	ALA	0	0.027	0.007	33.401	-0.186	-0.186	0.000	0.000	0.000	0.000
153	A	173	GLU	-1	-0.903	-0.949	35.344	-7.722	-7.722	0.000	0.000	0.000	0.000
154	A	174	ASP	-1	-0.912	-0.955	29.982	-9.477	-9.477	0.000	0.000	0.000	0.000
155	A	175	ALA	0	-0.030	-0.016	30.397	-0.248	-0.248	0.000	0.000	0.000	0.000
156	A	176	LEU	0	-0.006	0.002	31.547	-0.076	-0.076	0.000	0.000	0.000	0.000
157	A	177	LYS	1	0.815	0.886	28.655	9.572	9.572	0.000	0.000	0.000	0.000
158	A	178	ALA	0	0.015	0.013	27.030	-0.112	-0.112	0.000	0.000	0.000	0.000
159	A	179	TYR	0	0.041	-0.011	27.958	-0.150	-0.150	0.000	0.000	0.000	0.000
160	A	180	LYS	1	0.940	0.990	30.371	7.958	7.958	0.000	0.000	0.000	0.000
161	A	181	ASP	-1	-0.847	-0.901	26.495	-9.716	-9.716	0.000	0.000	0.000	0.000
162	A	182	ALA	0	-0.009	-0.010	26.216	-0.187	-0.187	0.000	0.000	0.000	0.000
163	A	183	THR	0	-0.011	-0.039	27.228	0.026	0.026	0.000	0.000	0.000	0.000
164	A	184	VAL	0	-0.069	-0.028	28.551	0.139	0.139	0.000	0.000	0.000	0.000
165	A	185	VAL	0	0.005	0.009	23.398	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	186	ALA	0	0.000	-0.007	26.849	-0.065	-0.065	0.000	0.000	0.000	0.000
167	A	187	LYS	0	-0.043	-0.021	28.630	0.261	0.261	0.000	0.000	0.000	0.000
168	A	188	ASP	-1	-0.928	-0.950	26.645	-9.575	-9.575	0.000	0.000	0.000	0.000
169	A	189	LEU	0	-0.087	-0.033	24.660	-0.215	-0.215	0.000	0.000	0.000	0.000
170	A	190	GLU	-1	-0.718	-0.857	28.693	-7.978	-7.978	0.000	0.000	0.000	0.000
171	A	191	PRO	0	-0.022	-0.014	31.616	-0.178	-0.178	0.000	0.000	0.000	0.000
172	A	192	THR	0	0.042	0.025	33.787	-0.088	-0.088	0.000	0.000	0.000	0.000
173	A	193	HIS	0	0.022	0.035	24.451	0.164	0.164	0.000	0.000	0.000	0.000
174	A	194	PRO	0	0.048	0.013	27.745	0.073	0.073	0.000	0.000	0.000	0.000
175	A	195	ILE	0	-0.019	-0.009	22.819	0.073	0.073	0.000	0.000	0.000	0.000
176	A	196	ARG	1	0.885	0.950	27.147	8.459	8.459	0.000	0.000	0.000	0.000
177	A	197	LEU	0	0.005	0.010	29.917	0.163	0.163	0.000	0.000	0.000	0.000
178	A	198	GLY	0	0.030	0.005	29.797	0.167	0.167	0.000	0.000	0.000	0.000
179	A	199	LEU	0	-0.049	-0.021	28.623	-0.056	-0.056	0.000	0.000	0.000	0.000
180	A	200	ALA	0	0.032	0.022	30.313	0.134	0.134	0.000	0.000	0.000	0.000
181	A	201	LEU	0	0.001	0.025	33.395	0.200	0.200	0.000	0.000	0.000	0.000
182	A	202	ASN	0	-0.052	-0.053	29.960	0.280	0.280	0.000	0.000	0.000	0.000
183	A	203	PHE	0	0.001	0.011	32.764	0.084	0.084	0.000	0.000	0.000	0.000
184	A	204	SER	0	0.007	-0.018	34.404	0.203	0.203	0.000	0.000	0.000	0.000
185	A	205	VAL	0	-0.009	-0.011	36.038	0.175	0.175	0.000	0.000	0.000	0.000
186	A	206	PHE	0	-0.004	-0.010	34.700	0.102	0.102	0.000	0.000	0.000	0.000
187	A	207	HIS	0	-0.042	-0.037	36.832	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	208	TYR	0	0.008	0.006	39.915	0.159	0.159	0.000	0.000	0.000	0.000
189	A	209	GLU	-1	-0.917	-0.952	36.974	-7.786	-7.786	0.000	0.000	0.000	0.000
190	A	210	ILE	0	-0.082	-0.039	36.355	0.041	0.041	0.000	0.000	0.000	0.000
191	A	211	LEU	0	-0.027	-0.016	38.873	0.090	0.090	0.000	0.000	0.000	0.000
192	A	212	ASN	0	-0.030	0.005	41.957	0.166	0.166	0.000	0.000	0.000	0.000
193	A	213	GLU	-1	-0.875	-0.935	42.471	-6.765	-6.765	0.000	0.000	0.000	0.000
194	A	214	PRO	0	0.031	0.009	44.182	-0.087	-0.087	0.000	0.000	0.000	0.000
195	A	215	ARG	1	0.906	0.933	44.795	6.338	6.338	0.000	0.000	0.000	0.000
196	A	216	ALA	0	-0.022	-0.001	41.914	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	217	ALA	0	0.000	0.005	40.826	-0.130	-0.130	0.000	0.000	0.000	0.000
198	A	218	ILE	0	0.008	-0.002	41.640	-0.102	-0.102	0.000	0.000	0.000	0.000
199	A	219	ASP	-1	-0.832	-0.911	43.704	-6.345	-6.345	0.000	0.000	0.000	0.000
200	A	220	MET	0	0.000	0.018	36.929	-0.098	-0.098	0.000	0.000	0.000	0.000
201	A	221	ALA	0	0.016	0.004	39.085	-0.130	-0.130	0.000	0.000	0.000	0.000
202	A	222	LYS	1	0.805	0.889	40.144	6.304	6.304	0.000	0.000	0.000	0.000
203	A	223	GLU	-1	-0.955	-0.977	39.384	-7.176	-7.176	0.000	0.000	0.000	0.000
204	A	224	ALA	0	-0.019	-0.017	36.224	-0.050	-0.050	0.000	0.000	0.000	0.000
205	A	225	PHE	0	-0.036	-0.009	37.910	-0.066	-0.066	0.000	0.000	0.000	0.000
206	A	226	GLU	-1	-0.784	-0.893	40.169	-6.362	-6.362	0.000	0.000	0.000	0.000
207	A	227	MET	0	0.005	-0.001	38.293	-0.066	-0.066	0.000	0.000	0.000	0.000
208	A	228	ALA	0	-0.018	-0.007	36.838	-0.099	-0.099	0.000	0.000	0.000	0.000
209	A	229	ILE	0	-0.071	-0.038	38.531	0.019	0.019	0.000	0.000	0.000	0.000
210	A	230	GLU	-1	-0.995	-0.995	41.671	-6.691	-6.691	0.000	0.000	0.000	0.000
211	A	231	GLN	0	-0.043	-0.039	35.693	-0.111	-0.111	0.000	0.000	0.000	0.000
212	A	232	LEU	0	0.030	0.021	38.754	-0.175	-0.175	0.000	0.000	0.000	0.000
213	A	233	ASP	-1	-0.923	-0.967	39.450	-6.797	-6.797	0.000	0.000	0.000	0.000
214	A	234	LYS	1	0.740	0.871	34.982	7.915	7.915	0.000	0.000	0.000	0.000
215	A	235	LEU	0	-0.010	0.004	34.562	-0.287	-0.287	0.000	0.000	0.000	0.000
216	A	236	SER	0	0.012	0.007	30.140	0.119	0.119	0.000	0.000	0.000	0.000
217	A	237	GLU	-1	-0.960	-1.000	33.318	-8.242	-8.242	0.000	0.000	0.000	0.000
218	A	238	ASP	-1	-0.917	-0.956	27.130	-10.228	-10.228	0.000	0.000	0.000	0.000
219	A	239	CYS	0	0.021	0.002	28.128	-0.047	-0.047	0.000	0.000	0.000	0.000
220	A	240	TYR	0	-0.015	0.012	30.457	0.090	0.090	0.000	0.000	0.000	0.000
221	A	241	LYS	1	0.903	0.968	32.306	8.624	8.624	0.000	0.000	0.000	0.000
222	A	242	ASP	-1	-0.847	-0.926	29.121	-9.380	-9.380	0.000	0.000	0.000	0.000
223	A	243	SER	0	-0.013	-0.031	31.950	0.046	0.046	0.000	0.000	0.000	0.000
224	A	244	THR	0	-0.013	-0.023	33.630	0.255	0.255	0.000	0.000	0.000	0.000
225	A	245	LEU	0	-0.018	-0.010	33.142	0.180	0.180	0.000	0.000	0.000	0.000
226	A	246	ILE	0	-0.017	-0.012	30.418	0.140	0.140	0.000	0.000	0.000	0.000
227	A	247	MET	0	0.009	0.013	35.083	0.097	0.097	0.000	0.000	0.000	0.000
228	A	248	GLN	0	-0.038	-0.018	38.186	0.187	0.187	0.000	0.000	0.000	0.000
229	A	249	LEU	0	0.020	0.011	34.859	0.122	0.122	0.000	0.000	0.000	0.000
230	A	250	LEU	0	-0.015	0.002	36.176	0.105	0.105	0.000	0.000	0.000	0.000
231	A	251	ARG	1	0.853	0.909	39.591	6.872	6.872	0.000	0.000	0.000	0.000
232	A	252	ASP	-1	-0.847	-0.890	41.903	-6.660	-6.660	0.000	0.000	0.000	0.000
233	A	253	ASN	0	0.004	0.002	38.592	0.167	0.167	0.000	0.000	0.000	0.000
234	A	254	LEU	0	-0.003	-0.003	42.526	0.120	0.120	0.000	0.000	0.000	0.000
235	A	255	THR	0	-0.072	-0.044	45.111	0.188	0.188	0.000	0.000	0.000	0.000
236	A	256	LEU	0	-0.057	-0.024	44.035	0.123	0.123	0.000	0.000	0.000	0.000
237	A	257	TRP	0	-0.050	-0.043	39.740	0.042	0.042	0.000	0.000	0.000	0.000
238	A	258	THR	0	-0.060	-0.038	47.449	0.070	0.070	0.000	0.000	0.000	0.000
239	A	259	ALA	-1	-0.980	-0.964	50.524	-5.546	-5.546	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:MET)