FMO DATABASE

FMODB ID: QM3ZY

Calculation Name: 7QI1-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphoserine | [2-(2-methylphenyl)sulfanylphenyl]methanamine

Ligand 3-letter code: SEP | Q95

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7QI1

Chain ID: A

ChEMBL ID:

UniProt ID:

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	234
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2928198.715561
FMO2-HF: Nuclear repulsion	2832585.023715
FMO2-HF: Total energy	-95613.691847
FMO2-MP2: Total energy	-95888.427219

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A:-2:MET)

Summations of interaction energy for fragment #1(A:-2: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.
-111.583	-108.806	-0.004	-1.14	-1.633	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.922

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	0	SER	0	0.010	0.014	3.746	-0.277	1.530	-0.017	-0.806	-0.984	0.000
5	A	2	THR	0	-0.032	-0.037	3.671	-12.711	-11.855	0.014	-0.330	-0.540	-0.002
6	A	3	MET	0	-0.017	0.010	4.669	1.207	1.321	-0.001	-0.004	-0.109	0.000
4	A	1	MET	0	0.011	0.025	6.184	3.408	3.408	0.000	0.000	0.000	0.000
7	A	4	ASP	-1	-0.798	-0.871	7.194	-28.895	-28.895	0.000	0.000	0.000	0.000
8	A	5	LYS	1	0.893	0.924	8.877	21.878	21.878	0.000	0.000	0.000	0.000
9	A	6	SER	0	-0.063	-0.045	11.952	2.316	2.316	0.000	0.000	0.000	0.000
10	A	7	GLU	-1	-0.849	-0.937	9.807	-26.150	-26.150	0.000	0.000	0.000	0.000
11	A	8	LEU	0	-0.048	-0.030	9.344	1.480	1.480	0.000	0.000	0.000	0.000
12	A	9	VAL	0	0.044	0.016	13.389	1.410	1.410	0.000	0.000	0.000	0.000
13	A	10	GLN	0	0.002	0.008	16.430	1.212	1.212	0.000	0.000	0.000	0.000
14	A	11	LYS	1	0.952	0.970	14.701	20.320	20.320	0.000	0.000	0.000	0.000
15	A	12	ALA	0	0.001	-0.002	17.387	0.790	0.790	0.000	0.000	0.000	0.000
16	A	13	LYS	1	0.886	0.934	19.168	15.254	15.254	0.000	0.000	0.000	0.000
17	A	14	LEU	0	-0.041	-0.027	19.323	0.675	0.675	0.000	0.000	0.000	0.000
18	A	15	ALA	0	-0.038	-0.018	20.409	0.520	0.520	0.000	0.000	0.000	0.000
19	A	16	GLU	-1	-0.888	-0.960	22.378	-11.748	-11.748	0.000	0.000	0.000	0.000
20	A	17	GLN	0	-0.047	-0.020	25.006	0.817	0.817	0.000	0.000	0.000	0.000
21	A	18	ALA	0	-0.053	-0.015	24.974	0.398	0.398	0.000	0.000	0.000	0.000
22	A	19	GLU	-1	-0.932	-0.961	27.010	-9.727	-9.727	0.000	0.000	0.000	0.000
23	A	20	ARG	1	0.794	0.882	21.608	13.579	13.579	0.000	0.000	0.000	0.000
24	A	21	TYR	0	0.060	0.003	22.993	-0.845	-0.845	0.000	0.000	0.000	0.000
25	A	22	ASP	-1	-0.753	-0.860	22.451	-13.186	-13.186	0.000	0.000	0.000	0.000
26	A	23	ASP	-1	-0.860	-0.909	19.033	-16.168	-16.168	0.000	0.000	0.000	0.000
27	A	24	MET	0	-0.088	-0.015	18.119	-0.985	-0.985	0.000	0.000	0.000	0.000
28	A	25	ALA	0	0.026	0.014	18.918	-0.661	-0.661	0.000	0.000	0.000	0.000
29	A	26	ALA	0	0.018	0.008	15.977	-0.745	-0.745	0.000	0.000	0.000	0.000
30	A	27	ALA	0	-0.043	-0.020	14.168	-1.573	-1.573	0.000	0.000	0.000	0.000
31	A	28	MET	0	0.006	-0.003	14.184	-1.462	-1.462	0.000	0.000	0.000	0.000
32	A	29	LYS	1	0.851	0.947	14.296	20.336	20.336	0.000	0.000	0.000	0.000
33	A	30	ALA	0	0.019	0.011	10.212	-1.082	-1.082	0.000	0.000	0.000	0.000
34	A	31	VAL	0	-0.032	-0.024	10.615	-2.102	-2.102	0.000	0.000	0.000	0.000
35	A	32	THR	0	-0.017	-0.019	12.535	-0.071	-0.071	0.000	0.000	0.000	0.000
36	A	33	GLU	-1	-0.865	-0.935	10.713	-23.455	-23.455	0.000	0.000	0.000	0.000
37	A	34	GLN	0	-0.107	-0.042	6.803	-0.188	-0.188	0.000	0.000	0.000	0.000
38	A	35	GLY	0	-0.017	-0.005	8.964	-0.845	-0.845	0.000	0.000	0.000	0.000
39	A	36	HIS	0	-0.059	-0.031	9.904	2.676	2.676	0.000	0.000	0.000	0.000
40	A	37	GLU	-1	-0.912	-0.950	13.846	-13.944	-13.944	0.000	0.000	0.000	0.000
41	A	38	LEU	0	-0.056	-0.026	16.105	-0.237	-0.237	0.000	0.000	0.000	0.000
42	A	39	SER	0	0.040	0.019	18.867	1.035	1.035	0.000	0.000	0.000	0.000
43	A	40	ASN	0	0.034	-0.008	21.381	-0.284	-0.284	0.000	0.000	0.000	0.000
44	A	41	GLU	-1	-0.844	-0.898	21.804	-13.819	-13.819	0.000	0.000	0.000	0.000
45	A	42	GLU	-1	-0.794	-0.888	17.511	-18.089	-18.089	0.000	0.000	0.000	0.000
46	A	43	ARG	1	0.843	0.920	20.459	11.861	11.861	0.000	0.000	0.000	0.000
47	A	44	ASN	0	0.004	0.005	22.664	0.555	0.555	0.000	0.000	0.000	0.000
48	A	45	LEU	0	0.015	0.002	20.426	0.151	0.151	0.000	0.000	0.000	0.000
49	A	46	LEU	0	0.025	0.012	18.456	0.133	0.133	0.000	0.000	0.000	0.000
50	A	47	SER	0	-0.011	-0.007	21.502	0.319	0.319	0.000	0.000	0.000	0.000
51	A	48	VAL	0	-0.001	-0.005	25.159	0.343	0.343	0.000	0.000	0.000	0.000
52	A	49	ALA	0	0.042	0.020	22.146	0.328	0.328	0.000	0.000	0.000	0.000
53	A	50	TYR	0	0.039	0.006	18.585	0.524	0.524	0.000	0.000	0.000	0.000
54	A	51	LYS	1	0.944	0.987	24.871	10.325	10.325	0.000	0.000	0.000	0.000
55	A	52	ASN	0	-0.047	-0.025	27.481	0.761	0.761	0.000	0.000	0.000	0.000
56	A	53	VAL	0	-0.014	0.010	23.414	0.305	0.305	0.000	0.000	0.000	0.000
57	A	54	VAL	0	0.017	0.002	26.769	0.293	0.293	0.000	0.000	0.000	0.000
58	A	55	GLY	0	0.010	0.012	29.002	0.407	0.407	0.000	0.000	0.000	0.000
59	A	56	ALA	0	0.028	0.021	30.033	0.410	0.410	0.000	0.000	0.000	0.000
60	A	57	ARG	1	0.788	0.885	25.993	12.120	12.120	0.000	0.000	0.000	0.000
61	A	58	ARG	1	0.865	0.893	32.327	9.607	9.607	0.000	0.000	0.000	0.000
62	A	59	SER	0	-0.037	-0.028	34.792	0.392	0.392	0.000	0.000	0.000	0.000
63	A	60	SER	0	-0.026	-0.024	34.589	0.331	0.331	0.000	0.000	0.000	0.000
64	A	61	TRP	0	-0.021	-0.021	36.086	0.270	0.270	0.000	0.000	0.000	0.000
65	A	62	ARG	1	0.894	0.961	37.887	8.192	8.192	0.000	0.000	0.000	0.000
66	A	63	VAL	0	-0.022	-0.006	40.290	0.272	0.272	0.000	0.000	0.000	0.000
67	A	64	ILE	0	-0.004	-0.007	39.179	0.252	0.252	0.000	0.000	0.000	0.000
68	A	65	SER	0	0.045	0.010	41.044	0.190	0.190	0.000	0.000	0.000	0.000
69	A	66	SER	0	-0.047	-0.015	43.544	0.281	0.281	0.000	0.000	0.000	0.000
70	A	67	ILE	0	-0.033	-0.026	43.884	0.223	0.223	0.000	0.000	0.000	0.000
71	A	68	GLU	-1	-0.817	-0.879	44.529	-7.221	-7.221	0.000	0.000	0.000	0.000
72	A	69	GLN	0	-0.004	-0.011	45.461	0.242	0.242	0.000	0.000	0.000	0.000
73	A	70	LYS	1	0.918	0.976	49.362	6.596	6.596	0.000	0.000	0.000	0.000
74	A	71	THR	0	-0.096	-0.053	49.523	0.142	0.142	0.000	0.000	0.000	0.000
75	A	72	GLU	-1	-0.919	-0.942	51.957	-5.572	-5.572	0.000	0.000	0.000	0.000
76	A	73	ARG	1	0.985	0.980	55.244	5.345	5.345	0.000	0.000	0.000	0.000
77	A	74	ASN	0	-0.054	-0.028	52.185	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	75	GLU	-1	-0.715	-0.860	50.664	-6.608	-6.608	0.000	0.000	0.000	0.000
79	A	76	LYS	1	0.871	0.928	49.204	6.386	6.386	0.000	0.000	0.000	0.000
80	A	77	LYS	1	0.918	0.970	47.713	6.455	6.455	0.000	0.000	0.000	0.000
81	A	78	GLN	0	-0.015	-0.011	47.013	-0.164	-0.164	0.000	0.000	0.000	0.000
82	A	79	GLN	0	0.004	0.013	44.914	-0.295	-0.295	0.000	0.000	0.000	0.000
83	A	80	MET	0	0.045	0.026	42.737	-0.147	-0.147	0.000	0.000	0.000	0.000
84	A	81	GLY	0	-0.025	-0.016	42.196	-0.208	-0.208	0.000	0.000	0.000	0.000
85	A	82	LYS	1	0.842	0.917	41.887	7.477	7.477	0.000	0.000	0.000	0.000
86	A	83	GLU	-1	-0.928	-0.971	39.981	-7.846	-7.846	0.000	0.000	0.000	0.000
87	A	84	TYR	0	-0.042	-0.027	35.603	-0.285	-0.285	0.000	0.000	0.000	0.000
88	A	85	ARG	1	0.782	0.849	36.996	7.623	7.623	0.000	0.000	0.000	0.000
89	A	86	GLU	-1	-0.803	-0.899	36.799	-8.229	-8.229	0.000	0.000	0.000	0.000
90	A	87	LYS	1	0.861	0.930	30.721	10.021	10.021	0.000	0.000	0.000	0.000
91	A	88	ILE	0	-0.031	-0.019	32.430	-0.364	-0.364	0.000	0.000	0.000	0.000
92	A	89	GLU	-1	-0.810	-0.884	32.541	-8.764	-8.764	0.000	0.000	0.000	0.000
93	A	90	ALA	0	0.015	0.018	30.386	-0.233	-0.233	0.000	0.000	0.000	0.000
94	A	91	GLU	-1	-0.812	-0.903	27.923	-11.246	-11.246	0.000	0.000	0.000	0.000
95	A	92	LEU	0	-0.050	-0.022	27.634	-0.407	-0.407	0.000	0.000	0.000	0.000
96	A	93	GLN	0	-0.002	-0.009	28.650	-0.313	-0.313	0.000	0.000	0.000	0.000
97	A	94	ASP	-1	-0.885	-0.931	24.309	-12.690	-12.690	0.000	0.000	0.000	0.000
98	A	95	ILE	0	-0.043	-0.026	23.943	-0.525	-0.525	0.000	0.000	0.000	0.000
99	A	96	CYS	0	-0.080	-0.052	24.302	-0.200	-0.200	0.000	0.000	0.000	0.000
100	A	97	ASN	0	-0.018	0.005	22.286	0.332	0.332	0.000	0.000	0.000	0.000
101	A	98	ASP	-1	-0.844	-0.930	19.448	-16.769	-16.769	0.000	0.000	0.000	0.000
102	A	99	VAL	0	-0.046	-0.022	20.315	-0.550	-0.550	0.000	0.000	0.000	0.000
103	A	100	LEU	0	-0.039	-0.025	22.286	-0.169	-0.169	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.853	-0.909	17.870	-17.032	-17.032	0.000	0.000	0.000	0.000
105	A	102	LEU	0	-0.018	-0.021	15.707	-0.715	-0.715	0.000	0.000	0.000	0.000
106	A	103	LEU	0	-0.021	-0.026	18.849	-0.213	-0.213	0.000	0.000	0.000	0.000
107	A	104	ASP	-1	-0.893	-0.939	21.907	-12.728	-12.728	0.000	0.000	0.000	0.000
108	A	105	LYS	1	0.850	0.923	14.893	19.332	19.332	0.000	0.000	0.000	0.000
109	A	106	TYR	0	-0.018	-0.004	11.805	-0.281	-0.281	0.000	0.000	0.000	0.000
110	A	107	LEU	0	-0.002	0.001	17.563	0.380	0.380	0.000	0.000	0.000	0.000
111	A	108	ILE	0	0.011	0.002	20.362	0.486	0.486	0.000	0.000	0.000	0.000
112	A	109	PRO	0	-0.048	-0.003	19.563	0.565	0.565	0.000	0.000	0.000	0.000
113	A	110	ASN	0	-0.025	-0.024	16.768	0.308	0.308	0.000	0.000	0.000	0.000
114	A	111	ALA	0	-0.020	0.006	20.607	0.244	0.244	0.000	0.000	0.000	0.000
115	A	112	THR	0	0.011	0.013	23.322	0.671	0.671	0.000	0.000	0.000	0.000
116	A	113	GLN	0	0.026	0.020	25.766	0.474	0.474	0.000	0.000	0.000	0.000
117	A	114	PRO	0	0.054	0.006	28.232	-0.188	-0.188	0.000	0.000	0.000	0.000
118	A	115	GLU	-1	-0.820	-0.900	29.415	-10.595	-10.595	0.000	0.000	0.000	0.000
119	A	116	SER	0	0.032	0.003	24.791	0.104	0.104	0.000	0.000	0.000	0.000
120	A	117	LYS	1	0.880	0.947	25.328	11.854	11.854	0.000	0.000	0.000	0.000
121	A	118	VAL	0	0.025	0.013	28.358	0.013	0.013	0.000	0.000	0.000	0.000
122	A	119	PHE	0	-0.025	-0.013	25.196	0.085	0.085	0.000	0.000	0.000	0.000
123	A	120	TYR	0	0.051	0.002	21.577	-0.066	-0.066	0.000	0.000	0.000	0.000
124	A	121	LEU	0	-0.004	0.017	26.513	-0.110	-0.110	0.000	0.000	0.000	0.000
125	A	122	LYS	1	0.883	0.939	29.459	10.027	10.027	0.000	0.000	0.000	0.000
126	A	123	MET	0	-0.051	-0.009	23.796	0.060	0.060	0.000	0.000	0.000	0.000
127	A	124	LYS	1	0.915	0.953	26.507	11.569	11.569	0.000	0.000	0.000	0.000
128	A	125	GLY	0	0.057	0.024	28.475	0.142	0.142	0.000	0.000	0.000	0.000
129	A	126	ASP	-1	-0.782	-0.835	30.333	-9.539	-9.539	0.000	0.000	0.000	0.000
130	A	127	TYR	0	0.029	0.004	26.994	0.130	0.130	0.000	0.000	0.000	0.000
131	A	128	PHE	0	0.054	0.028	28.721	0.047	0.047	0.000	0.000	0.000	0.000
132	A	129	ARG	1	0.880	0.958	31.724	9.329	9.329	0.000	0.000	0.000	0.000
133	A	130	TYR	0	-0.064	-0.047	29.920	0.331	0.331	0.000	0.000	0.000	0.000
134	A	131	LEU	0	0.043	0.030	29.066	0.146	0.146	0.000	0.000	0.000	0.000
135	A	132	SER	0	-0.008	-0.025	33.106	0.284	0.284	0.000	0.000	0.000	0.000
136	A	133	GLU	-1	-0.860	-0.896	36.275	-8.670	-8.670	0.000	0.000	0.000	0.000
137	A	134	VAL	0	-0.015	-0.003	34.686	0.184	0.184	0.000	0.000	0.000	0.000
138	A	135	ALA	0	-0.015	0.022	35.628	0.084	0.084	0.000	0.000	0.000	0.000
139	A	136	SER	0	-0.012	-0.022	37.486	0.220	0.220	0.000	0.000	0.000	0.000
140	A	137	GLY	0	0.034	0.008	39.474	-0.157	-0.157	0.000	0.000	0.000	0.000
141	A	138	ASP	-1	-0.814	-0.915	39.738	-7.706	-7.706	0.000	0.000	0.000	0.000
142	A	139	ASN	0	-0.007	0.015	33.512	-0.265	-0.265	0.000	0.000	0.000	0.000
143	A	140	LYS	1	0.954	0.990	36.292	7.572	7.572	0.000	0.000	0.000	0.000
144	A	141	GLN	0	-0.065	-0.041	38.560	0.056	0.056	0.000	0.000	0.000	0.000
145	A	142	THR	0	-0.012	-0.011	33.545	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	143	THR	0	-0.028	-0.031	32.622	-0.120	-0.120	0.000	0.000	0.000	0.000
147	A	144	VAL	0	0.006	0.000	34.810	-0.094	-0.094	0.000	0.000	0.000	0.000
148	A	145	SER	0	-0.008	-0.007	37.053	0.097	0.097	0.000	0.000	0.000	0.000
149	A	146	ASN	0	-0.010	-0.013	31.638	0.088	0.088	0.000	0.000	0.000	0.000
150	A	147	SER	0	-0.065	-0.035	33.361	-0.088	-0.088	0.000	0.000	0.000	0.000
151	A	148	GLN	0	0.011	-0.002	34.625	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	149	GLN	0	0.002	0.006	34.780	0.151	0.151	0.000	0.000	0.000	0.000
153	A	150	ALA	0	0.009	0.015	31.067	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	151	TYR	0	0.006	-0.030	33.005	-0.048	-0.048	0.000	0.000	0.000	0.000
155	A	152	GLN	0	-0.047	-0.043	35.445	0.112	0.112	0.000	0.000	0.000	0.000
156	A	153	GLU	-1	-0.900	-0.950	31.744	-9.920	-9.920	0.000	0.000	0.000	0.000
157	A	154	ALA	0	0.001	-0.001	32.759	0.001	0.001	0.000	0.000	0.000	0.000
158	A	155	PHE	0	0.033	0.001	34.257	0.166	0.166	0.000	0.000	0.000	0.000
159	A	156	GLU	-1	-0.883	-0.931	38.021	-7.831	-7.831	0.000	0.000	0.000	0.000
160	A	157	ILE	0	0.023	0.011	32.441	0.101	0.101	0.000	0.000	0.000	0.000
161	A	158	SER	0	-0.057	-0.040	36.244	0.122	0.122	0.000	0.000	0.000	0.000
162	A	159	LYS	1	0.884	0.944	37.317	7.617	7.617	0.000	0.000	0.000	0.000
163	A	160	LYS	1	0.830	0.924	38.685	8.338	8.338	0.000	0.000	0.000	0.000
164	A	161	GLU	-1	-0.882	-0.941	35.108	-8.551	-8.551	0.000	0.000	0.000	0.000
165	A	162	MET	0	-0.086	-0.021	33.033	-0.134	-0.134	0.000	0.000	0.000	0.000
166	A	163	GLN	0	-0.011	-0.010	38.458	0.090	0.090	0.000	0.000	0.000	0.000
167	A	164	PRO	0	-0.018	-0.015	40.689	-0.216	-0.216	0.000	0.000	0.000	0.000
168	A	165	THR	0	0.001	-0.020	42.139	-0.139	-0.139	0.000	0.000	0.000	0.000
169	A	166	HIS	0	0.009	0.024	33.198	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	167	PRO	0	0.058	0.021	34.874	0.028	0.028	0.000	0.000	0.000	0.000
171	A	168	ILE	0	-0.035	-0.021	30.412	-0.091	-0.091	0.000	0.000	0.000	0.000
172	A	169	ARG	1	0.904	0.957	34.485	7.575	7.575	0.000	0.000	0.000	0.000
173	A	170	LEU	0	-0.012	0.010	37.559	0.073	0.073	0.000	0.000	0.000	0.000
174	A	171	GLY	0	0.043	0.014	35.855	0.092	0.092	0.000	0.000	0.000	0.000
175	A	172	LEU	0	-0.067	-0.026	34.630	-0.112	-0.112	0.000	0.000	0.000	0.000
176	A	173	ALA	0	0.013	0.009	36.440	0.080	0.080	0.000	0.000	0.000	0.000
177	A	174	LEU	0	0.014	0.025	38.428	0.147	0.147	0.000	0.000	0.000	0.000
178	A	175	ASN	0	-0.038	-0.045	33.935	0.226	0.226	0.000	0.000	0.000	0.000
179	A	176	PHE	0	0.012	0.014	37.762	0.037	0.037	0.000	0.000	0.000	0.000
180	A	177	SER	0	-0.027	-0.022	39.335	0.169	0.169	0.000	0.000	0.000	0.000
181	A	178	VAL	0	0.036	0.010	39.570	0.141	0.141	0.000	0.000	0.000	0.000
182	A	179	PHE	0	-0.011	-0.010	37.923	0.070	0.070	0.000	0.000	0.000	0.000
183	A	180	TYR	0	-0.011	-0.016	40.380	0.147	0.147	0.000	0.000	0.000	0.000
184	A	181	TYR	0	0.000	0.011	43.887	0.132	0.132	0.000	0.000	0.000	0.000
185	A	182	GLU	-1	-0.894	-0.951	40.670	-7.835	-7.835	0.000	0.000	0.000	0.000
186	A	183	ILE	0	-0.075	-0.039	38.842	0.019	0.019	0.000	0.000	0.000	0.000
187	A	184	LEU	0	-0.017	-0.006	42.195	0.062	0.062	0.000	0.000	0.000	0.000
188	A	185	ASN	0	-0.055	-0.002	44.849	0.164	0.164	0.000	0.000	0.000	0.000
189	A	186	SER	0	-0.007	-0.012	47.269	0.205	0.205	0.000	0.000	0.000	0.000
190	A	187	PRO	0	0.049	0.019	48.672	-0.082	-0.082	0.000	0.000	0.000	0.000
191	A	188	GLU	-1	-0.850	-0.917	50.107	-5.865	-5.865	0.000	0.000	0.000	0.000
192	A	189	LYS	1	0.929	0.972	47.507	6.709	6.709	0.000	0.000	0.000	0.000
193	A	190	ALA	0	-0.009	0.005	45.972	-0.090	-0.090	0.000	0.000	0.000	0.000
194	A	191	CYS	0	0.015	0.006	46.935	-0.085	-0.085	0.000	0.000	0.000	0.000
195	A	192	SER	0	-0.014	-0.022	49.629	0.038	0.038	0.000	0.000	0.000	0.000
196	A	193	LEU	0	-0.074	-0.013	42.286	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	194	ALA	0	0.038	0.007	45.179	-0.058	-0.058	0.000	0.000	0.000	0.000
198	A	195	LYS	1	0.875	0.917	46.172	6.020	6.020	0.000	0.000	0.000	0.000
199	A	196	THR	0	-0.027	-0.017	47.567	0.070	0.070	0.000	0.000	0.000	0.000
200	A	197	ALA	0	-0.022	-0.020	43.396	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	198	PHE	0	0.009	0.011	45.423	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	199	ASP	-1	-0.815	-0.905	47.377	-6.125	-6.125	0.000	0.000	0.000	0.000
203	A	200	GLU	-1	-0.938	-0.979	46.493	-6.810	-6.810	0.000	0.000	0.000	0.000
204	A	201	ALA	0	-0.008	-0.008	44.677	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	202	ILE	0	-0.022	-0.011	46.540	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	203	ALA	0	0.022	0.012	49.747	0.040	0.040	0.000	0.000	0.000	0.000
207	A	204	GLU	-1	-0.752	-0.837	44.273	-7.263	-7.263	0.000	0.000	0.000	0.000
208	A	205	LEU	0	-0.005	-0.007	44.659	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	206	ASP	-1	-0.921	-0.940	48.263	-6.058	-6.058	0.000	0.000	0.000	0.000
210	A	207	THR	0	-0.155	-0.088	49.276	0.091	0.091	0.000	0.000	0.000	0.000
211	A	208	LEU	0	-0.058	-0.023	44.623	-0.070	-0.070	0.000	0.000	0.000	0.000
212	A	209	ASN	0	-0.025	-0.028	46.633	0.140	0.140	0.000	0.000	0.000	0.000
213	A	210	GLU	-1	-0.832	-0.941	45.478	-6.842	-6.842	0.000	0.000	0.000	0.000
214	A	211	GLU	-1	-0.944	-0.948	43.879	-7.329	-7.329	0.000	0.000	0.000	0.000
215	A	212	SER	0	-0.044	-0.022	40.938	-0.218	-0.218	0.000	0.000	0.000	0.000
216	A	213	TYR	0	0.012	0.008	39.915	-0.197	-0.197	0.000	0.000	0.000	0.000
217	A	214	LYS	1	0.920	0.959	40.220	7.739	7.739	0.000	0.000	0.000	0.000
218	A	215	ASP	-1	-0.866	-0.920	35.217	-8.880	-8.880	0.000	0.000	0.000	0.000
219	A	216	SER	0	-0.030	-0.039	38.504	-0.054	-0.054	0.000	0.000	0.000	0.000
220	A	217	THR	0	0.001	-0.012	40.585	0.124	0.124	0.000	0.000	0.000	0.000
221	A	218	LEU	0	-0.018	0.001	38.686	0.131	0.131	0.000	0.000	0.000	0.000
222	A	219	ILE	0	-0.003	-0.016	36.371	0.071	0.071	0.000	0.000	0.000	0.000
223	A	220	MET	0	-0.014	-0.002	40.870	0.058	0.058	0.000	0.000	0.000	0.000
224	A	221	GLN	0	-0.021	-0.002	44.436	0.247	0.247	0.000	0.000	0.000	0.000
225	A	222	LEU	0	0.008	-0.002	39.576	0.067	0.067	0.000	0.000	0.000	0.000
226	A	223	LEU	0	-0.039	-0.015	42.545	0.073	0.073	0.000	0.000	0.000	0.000
227	A	224	ARG	1	0.888	0.953	45.174	6.699	6.699	0.000	0.000	0.000	0.000
228	A	225	ASP	-1	-0.849	-0.910	46.346	-6.648	-6.648	0.000	0.000	0.000	0.000
229	A	226	ASN	0	-0.022	-0.022	42.806	0.112	0.112	0.000	0.000	0.000	0.000
230	A	227	LEU	0	-0.025	-0.019	47.131	0.112	0.112	0.000	0.000	0.000	0.000
231	A	228	THR	0	-0.043	-0.021	50.177	0.166	0.166	0.000	0.000	0.000	0.000
232	A	229	LEU	0	-0.061	-0.027	47.370	0.092	0.092	0.000	0.000	0.000	0.000
233	A	230	TRP	0	-0.108	-0.068	44.232	-0.028	-0.028	0.000	0.000	0.000	0.000
234	A	231	THR	-1	-0.955	-0.959	51.597	-5.682	-5.682	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:MET)