FMO DATABASE

FMODB ID: 2M91R

Calculation Name: 3UWC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 4'-deoxy-4'-aminopyridoxal-5'-phosphate | 1,4-diethylene dioxide | 1,2-ethanediol

Ligand 3-letter code: PMP | DIO | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3UWC

Chain ID: A

ChEMBL ID:

UniProt ID: B5U8Q1

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	371
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6334328.037522
FMO2-HF: Nuclear repulsion	6186740.067531
FMO2-HF: Total energy	-147587.969991
FMO2-MP2: Total energy	-148018.637731

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.
-166.3	-153.978	13.675	-9.24	-16.757	-0.095

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 : 0.791 / q_NPA : 0.909

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	VAL	0	0.027	0.015	2.986	-0.681	2.732	0.500	-1.577	-2.336	-0.011
4	A	4	PRO	0	-0.015	0.011	4.750	1.686	1.734	-0.001	-0.008	-0.038	0.000
303	A	303	GLY	0	-0.002	0.014	3.630	-17.159	-16.629	0.001	-0.356	-0.174	-0.002
352	A	352	GLU	-1	-0.909	-0.950	2.162	-48.505	-47.358	4.275	-2.266	-3.157	-0.029
353	A	353	GLU	-1	-0.726	-0.828	3.173	-36.130	-34.457	1.166	-1.141	-1.697	-0.003
354	A	354	ILE	0	0.006	0.017	4.152	-0.731	-1.006	0.005	0.386	-0.117	0.000
356	A	356	TYR	0	-0.099	-0.065	2.352	-18.208	-12.561	7.730	-4.228	-9.149	-0.050
357	A	357	ILE	0	0.011	-0.002	4.577	-0.971	-0.832	-0.001	-0.050	-0.089	0.000
5	A	5	TYR	0	0.052	0.003	8.341	1.262	1.262	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.042	-0.036	11.643	1.776	1.776	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.001	-0.013	11.679	-1.567	-1.567	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.005	0.015	13.835	0.526	0.526	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.828	-0.917	13.338	-18.131	-18.131	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.742	0.824	6.487	26.431	26.431	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.007	0.001	14.636	0.638	0.638	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.038	-0.020	17.840	0.725	0.725	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.014	0.018	16.511	0.287	0.287	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.926	-0.958	18.660	-11.601	-11.601	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.024	0.003	21.839	0.435	0.435	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.855	-0.943	23.958	-10.161	-10.161	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.056	-0.026	25.589	0.513	0.513	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.023	0.007	23.276	0.456	0.456	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.008	0.004	27.234	0.375	0.375	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.025	-0.004	30.131	0.450	0.450	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.785	-0.853	31.376	-9.026	-9.026	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.017	-0.008	30.216	0.292	0.292	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.897	0.950	32.087	9.169	9.169	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.832	-0.898	36.023	-7.435	-7.435	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.029	0.014	36.321	0.184	0.184	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.004	0.007	36.651	0.209	0.209	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.777	0.869	39.353	7.671	7.671	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.059	-0.045	41.187	0.194	0.194	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.015	-0.003	42.449	0.140	0.140	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.817	-0.886	41.837	-6.972	-6.972	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.011	-0.023	38.146	-0.175	-0.175	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.056	-0.017	40.054	-0.183	-0.183	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.049	-0.028	41.538	0.133	0.133	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.113	0.071	41.611	0.141	0.141	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.013	-0.010	41.678	-0.102	-0.102	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.793	-0.888	35.985	-8.247	-8.247	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.014	0.003	37.002	-0.206	-0.206	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.867	-0.914	38.633	-6.773	-6.773	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.788	0.870	35.618	8.161	8.161	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.009	0.005	31.754	-0.113	-0.113	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.732	-0.840	36.153	-7.460	-7.460	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.885	0.932	38.281	6.792	6.792	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.841	0.914	32.001	8.850	8.850	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.031	0.006	30.623	-0.122	-0.122	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.003	0.003	35.074	-0.080	-0.080	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.021	0.015	37.567	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.023	-0.010	31.019	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.023	-0.014	32.307	-0.446	-0.446	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.043	-0.023	35.930	0.097	0.097	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.031	0.020	39.309	0.190	0.190	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.015	0.010	41.099	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	52	HIS	1	0.794	0.868	42.843	6.655	6.655	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.039	0.024	37.812	-0.120	-0.120	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.052	-0.019	39.404	0.155	0.155	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.019	0.008	36.869	-0.168	-0.168	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.027	-0.028	36.617	0.250	0.250	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.055	0.021	35.765	-0.211	-0.211	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.016	-0.026	32.764	-0.309	-0.309	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.055	0.002	32.174	0.190	0.190	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.000	-0.002	33.257	0.053	0.053	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.780	-0.864	35.169	-7.960	-7.960	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.022	-0.012	35.829	0.232	0.232	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.015	0.000	34.660	0.225	0.225	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.032	0.019	38.643	0.215	0.215	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.044	-0.027	41.077	0.186	0.186	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.020	-0.002	40.541	0.201	0.201	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.002	-0.016	40.210	0.156	0.156	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.960	0.989	44.903	6.443	6.443	0.000	0.000	0.000	0.000
69	A	69	MET	0	-0.059	-0.023	45.956	0.203	0.203	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.057	-0.027	45.385	0.128	0.128	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.077	-0.029	49.036	0.083	0.083	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.037	-0.008	46.494	0.061	0.061	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.030	-0.002	47.801	-0.110	-0.110	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.005	0.000	48.899	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.032	-0.010	50.755	0.124	0.124	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.812	-0.891	49.157	-6.062	-6.062	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.861	-0.917	47.007	-6.507	-6.507	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.012	-0.009	41.837	0.068	0.068	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.012	0.021	41.228	-0.132	-0.132	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.019	-0.029	36.702	-0.164	-0.164	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.060	-0.003	33.796	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.047	0.020	34.838	-0.085	-0.085	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.050	-0.058	28.154	-0.430	-0.430	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.042	0.006	29.228	-0.075	-0.075	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.001	-0.005	26.737	-0.203	-0.203	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.039	0.005	28.812	0.304	0.304	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.002	0.004	30.865	0.319	0.319	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.017	-0.006	32.324	0.174	0.174	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.028	0.005	34.178	0.260	0.260	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.009	-0.005	35.455	0.245	0.245	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.045	0.009	36.601	0.219	0.219	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.031	-0.008	38.346	0.201	0.201	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.004	0.006	40.364	0.195	0.195	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.077	-0.041	38.728	0.023	0.023	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.034	-0.015	41.973	0.132	0.132	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.033	-0.015	44.704	0.190	0.190	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.029	0.000	44.917	0.134	0.134	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.008	-0.015	44.695	-0.133	-0.133	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.040	-0.019	40.231	0.018	0.018	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.021	0.011	42.241	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.054	-0.029	37.257	-0.166	-0.166	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.015	0.007	38.576	0.186	0.186	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.694	-0.848	34.672	-9.210	-9.210	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.025	-0.015	31.628	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.804	-0.911	31.670	-9.623	-9.623	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.008	0.003	29.071	-0.459	-0.459	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.037	0.018	27.752	-0.457	-0.457	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.058	-0.044	22.651	-0.153	-0.153	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.010	0.005	29.005	0.031	0.031	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.018	-0.019	31.936	0.035	0.035	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.838	-0.931	35.528	-8.028	-8.028	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.003	-0.024	37.396	0.197	0.197	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.963	-0.975	40.550	-7.232	-7.232	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.896	0.952	39.523	7.871	7.871	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.005	0.010	39.995	0.105	0.105	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.795	-0.876	43.712	-6.172	-6.172	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.036	-0.012	45.869	0.132	0.132	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.017	0.013	44.460	0.034	0.034	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.077	-0.025	46.498	0.008	0.008	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.022	-0.037	49.056	0.136	0.136	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.903	-0.960	51.928	-5.641	-5.641	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.913	0.969	51.567	6.111	6.111	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.039	-0.013	47.103	-0.134	-0.134	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.884	0.937	48.435	6.088	6.088	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.006	-0.014	44.371	0.029	0.029	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.005	0.011	40.703	-0.053	-0.053	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.014	0.009	35.902	0.048	0.048	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.017	0.004	36.162	-0.190	-0.190	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.009	0.009	30.605	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	130	HIS	0	-0.029	-0.013	30.636	-0.216	-0.216	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.055	0.024	25.458	-0.417	-0.417	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.018	-0.022	23.056	-0.112	-0.112	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.038	0.014	23.372	-0.488	-0.488	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.064	-0.028	25.780	0.300	0.300	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.004	0.014	27.832	0.174	0.174	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.092	0.032	31.448	0.048	0.048	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.882	-0.948	34.209	-7.875	-7.875	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.007	0.014	36.604	0.161	0.161	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.014	-0.005	38.909	0.218	0.218	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.019	0.015	40.709	0.225	0.225	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.040	0.003	38.695	0.177	0.177	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.013	0.015	42.415	0.152	0.152	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.913	0.964	44.735	6.633	6.633	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.002	0.000	43.590	0.188	0.188	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.036	0.010	45.554	0.130	0.130	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.959	0.980	47.512	6.059	6.059	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.780	0.871	50.212	6.239	6.239	0.000	0.000	0.000	0.000
148	A	148	HIS	1	0.822	0.892	49.884	6.273	6.273	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.017	0.008	52.172	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.008	0.014	47.152	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	HIS	0	0.037	0.013	46.514	-0.082	-0.082	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.004	-0.006	41.005	-0.102	-0.102	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.010	0.000	39.240	0.081	0.081	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.723	-0.870	36.259	-8.155	-8.155	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.759	-0.865	32.322	-9.451	-9.451	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.028	0.001	31.418	-0.190	-0.190	0.000	0.000	0.000	0.000
157	A	157	CYS	0	-0.065	-0.020	29.407	-0.204	-0.204	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.045	-0.022	24.997	-0.473	-0.473	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.011	-0.026	25.692	-0.365	-0.365	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.004	0.013	26.821	0.382	0.382	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.016	0.006	26.697	-0.378	-0.378	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.003	0.007	29.421	0.018	0.018	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.887	0.935	30.227	9.286	9.286	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.001	0.010	32.081	-0.214	-0.214	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.009	-0.011	34.411	0.104	0.104	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.828	-0.892	35.806	-7.435	-7.435	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.847	0.924	37.769	7.252	7.252	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.045	0.023	32.159	-0.211	-0.211	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.026	-0.002	32.560	0.206	0.206	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.023	-0.004	35.436	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.081	-0.051	38.714	0.232	0.232	0.000	0.000	0.000	0.000
172	A	172	TRP	0	-0.051	-0.042	36.618	0.159	0.159	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.015	-0.010	40.877	0.131	0.131	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.018	0.003	42.242	0.032	0.032	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.004	0.000	40.734	0.043	0.043	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.002	0.021	35.997	-0.064	-0.064	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.041	0.011	35.716	0.123	0.123	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.051	0.001	30.823	-0.243	-0.243	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.016	-0.011	28.693	0.037	0.037	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.007	-0.002	27.322	-0.212	-0.212	0.000	0.000	0.000	0.000
181	A	181	HIS	0	0.062	0.052	25.966	-0.132	-0.132	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.031	0.010	21.325	-0.315	-0.315	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.037	-0.006	16.413	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.813	0.878	20.666	12.239	12.239	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.019	-0.011	21.477	-0.371	-0.371	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.020	0.012	22.614	0.040	0.040	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.028	-0.026	21.227	-0.223	-0.223	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.017	0.011	24.773	-0.076	-0.076	0.000	0.000	0.000	0.000
189	A	189	TRP	0	-0.035	-0.033	23.702	-0.252	-0.252	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.030	-0.037	26.541	0.147	0.147	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.868	-0.932	27.941	-10.312	-10.312	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.040	0.020	29.912	0.176	0.176	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.019	0.002	31.036	-0.312	-0.312	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.027	-0.017	32.877	0.153	0.153	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.006	0.029	35.379	-0.121	-0.121	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.027	-0.011	36.370	0.085	0.085	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.011	-0.023	39.461	0.080	0.080	0.000	0.000	0.000	0.000
198	A	198	HIS	0	0.038	0.001	41.388	0.136	0.136	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.009	0.012	45.495	0.176	0.176	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.822	-0.909	47.711	-6.198	-6.198	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.865	-0.920	49.896	-5.794	-5.794	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.020	-0.012	46.922	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.024	0.019	45.673	-0.117	-0.117	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.906	-0.955	46.664	-6.254	-6.254	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.868	0.926	49.414	5.824	5.824	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.016	0.002	42.791	-0.039	-0.039	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.783	0.879	42.810	6.781	6.781	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.009	0.017	46.401	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.030	0.008	45.004	0.014	0.014	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.827	0.902	40.781	7.186	7.186	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.001	-0.008	44.054	-0.220	-0.220	0.000	0.000	0.000	0.000
212	A	212	HIS	0	-0.007	-0.015	46.786	0.067	0.067	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.101	0.053	49.291	0.120	0.120	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.105	-0.041	50.442	0.132	0.132	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.027	0.011	51.517	-0.092	-0.092	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.005	-0.011	54.006	0.010	0.010	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.888	0.923	54.013	5.439	5.439	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.873	-0.919	54.980	-5.307	-5.307	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.030	-0.008	57.153	0.068	0.068	0.000	0.000	0.000	0.000
220	A	220	CYS	0	-0.048	-0.014	53.430	-0.093	-0.093	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.029	-0.019	54.649	0.104	0.104	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.926	-0.967	54.178	-5.680	-5.680	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.035	-0.020	52.816	-0.095	-0.095	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.014	0.011	49.162	-0.050	-0.050	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.052	-0.030	42.827	0.028	0.028	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.028	-0.008	42.925	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	CYS	0	-0.025	0.006	39.390	-0.201	-0.201	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.971	0.990	40.109	7.088	7.088	0.000	0.000	0.000	0.000
229	A	229	MET	0	-0.029	0.013	32.241	-0.100	-0.100	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.884	-0.945	34.811	-8.198	-8.198	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.051	-0.039	35.402	-0.177	-0.177	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.009	0.004	33.378	-0.083	-0.083	0.000	0.000	0.000	0.000
233	A	233	GLN	0	0.065	0.027	29.687	-0.407	-0.407	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.012	0.001	31.264	-0.237	-0.237	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.004	0.016	31.945	-0.056	-0.056	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.005	0.002	26.633	-0.133	-0.133	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.018	0.011	28.104	-0.280	-0.280	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.002	-0.026	29.537	-0.099	-0.099	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.826	0.897	26.869	9.959	9.959	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.013	0.008	22.117	-0.120	-0.120	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.040	-0.021	25.730	-0.143	-0.143	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.007	0.010	28.004	0.341	0.341	0.000	0.000	0.000	0.000
243	A	243	GLN	0	0.011	0.005	21.539	-0.446	-0.446	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.009	0.022	23.678	-0.407	-0.407	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.850	-0.926	24.454	-10.146	-10.146	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.030	-0.009	20.829	-0.223	-0.223	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.041	-0.020	19.665	-0.611	-0.611	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.005	-0.015	19.723	-0.594	-0.594	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.783	-0.871	21.438	-11.497	-11.497	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.893	0.950	12.920	17.106	17.106	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.832	0.930	16.859	12.867	12.867	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.844	0.919	17.806	10.954	10.954	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.009	0.009	18.250	-0.047	-0.047	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.041	-0.017	12.438	-0.367	-0.367	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.008	0.010	15.087	-0.506	-0.506	0.000	0.000	0.000	0.000
256	A	256	HIS	0	0.023	0.011	17.411	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.022	-0.007	11.879	0.174	0.174	0.000	0.000	0.000	0.000
258	A	258	TYR	0	-0.037	-0.029	10.161	-0.803	-0.803	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.752	-0.826	15.194	-13.705	-13.705	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.035	-0.028	17.864	0.697	0.697	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.038	-0.021	13.754	-0.176	-0.176	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.012	-0.017	12.670	-0.945	-0.945	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.015	0.027	17.915	0.417	0.417	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.797	-0.859	19.278	-14.447	-14.447	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.032	-0.015	17.021	0.030	0.030	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.034	0.023	21.155	-0.112	-0.112	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.964	-0.969	24.309	-11.797	-11.797	0.000	0.000	0.000	0.000
268	A	268	PHE	0	-0.064	-0.057	20.230	-0.040	-0.040	0.000	0.000	0.000	0.000
269	A	269	ILE	0	-0.013	-0.008	16.797	-0.492	-0.492	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.835	-0.884	21.041	-11.122	-11.122	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.018	0.002	20.415	-0.379	-0.379	0.000	0.000	0.000	0.000
272	A	272	PRO	0	-0.069	-0.031	22.696	0.449	0.449	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.012	0.002	25.360	-0.124	-0.124	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.817	0.881	21.144	12.691	12.691	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.886	0.939	27.778	9.316	9.316	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.847	-0.937	31.184	-9.167	-9.167	0.000	0.000	0.000	0.000
277	A	277	GLY	0	-0.006	0.000	32.810	0.175	0.175	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.078	-0.028	29.567	0.060	0.060	0.000	0.000	0.000	0.000
279	A	279	TYR	0	-0.101	-0.064	25.825	-0.326	-0.326	0.000	0.000	0.000	0.000
280	A	280	HIS	0	0.051	0.023	23.333	0.047	0.047	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.006	0.016	24.087	-0.265	-0.265	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.002	-0.018	19.452	-0.457	-0.457	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.034	-0.017	19.651	-0.469	-0.469	0.000	0.000	0.000	0.000
284	A	284	ILE	0	-0.032	-0.008	18.468	-0.540	-0.540	0.000	0.000	0.000	0.000
285	A	285	TYR	0	-0.009	-0.038	15.714	0.315	0.315	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.022	-0.006	17.249	-0.862	-0.862	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.009	0.029	16.193	0.639	0.639	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.830	0.887	20.024	11.519	11.519	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.029	-0.018	17.730	-0.183	-0.183	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.934	0.985	21.103	12.566	12.566	0.000	0.000	0.000	0.000
291	A	291	TYR	0	0.021	-0.002	19.947	-0.477	-0.477	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.798	0.904	18.793	13.432	13.432	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.796	-0.898	17.902	-15.406	-15.406	0.000	0.000	0.000	0.000
294	A	294	GLN	0	-0.035	-0.023	17.252	-0.455	-0.455	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.015	0.023	13.397	-1.488	-1.488	0.000	0.000	0.000	0.000
296	A	296	PHE	0	-0.002	-0.015	13.151	-2.133	-2.133	0.000	0.000	0.000	0.000
297	A	297	GLN	0	-0.045	-0.030	12.754	-0.579	-0.579	0.000	0.000	0.000	0.000
298	A	298	TYR	0	0.025	0.007	10.090	-2.573	-2.573	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.000	-0.006	8.801	-4.210	-4.210	0.000	0.000	0.000	0.000
300	A	300	LYS	0	0.004	0.034	7.874	-5.685	-5.685	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.858	-0.912	8.192	-29.861	-29.861	0.000	0.000	0.000	0.000
302	A	302	ASN	0	-0.084	-0.051	5.056	-7.641	-7.641	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.007	-0.007	5.046	-0.128	-0.128	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.832	-0.913	6.902	-20.133	-20.133	0.000	0.000	0.000	0.000
306	A	306	VAL	0	-0.004	-0.005	10.218	2.011	2.011	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.790	0.904	12.535	19.633	19.633	0.000	0.000	0.000	0.000
308	A	308	ILE	0	0.068	0.034	16.297	-0.016	-0.016	0.000	0.000	0.000	0.000
309	A	309	HIS	0	0.023	0.044	17.853	0.249	0.249	0.000	0.000	0.000	0.000
310	A	310	TYR	0	0.064	0.021	22.497	0.043	0.043	0.000	0.000	0.000	0.000
311	A	311	PRO	0	-0.009	0.008	23.145	0.288	0.288	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.004	0.006	25.459	0.265	0.265	0.000	0.000	0.000	0.000
313	A	313	ALA	0	0.024	0.027	29.144	-0.035	-0.035	0.000	0.000	0.000	0.000
314	A	314	MET	0	-0.015	-0.012	30.577	0.217	0.217	0.000	0.000	0.000	0.000
315	A	315	HIS	0	-0.015	-0.030	33.891	0.048	0.048	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.017	0.003	33.010	0.163	0.163	0.000	0.000	0.000	0.000
317	A	317	GLN	0	-0.032	-0.009	29.793	-0.057	-0.057	0.000	0.000	0.000	0.000
318	A	318	PRO	0	-0.004	-0.015	34.056	0.301	0.301	0.000	0.000	0.000	0.000
319	A	319	ALA	0	-0.035	-0.024	36.650	0.242	0.242	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.030	0.027	37.698	0.196	0.196	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.975	0.995	39.416	7.621	7.621	0.000	0.000	0.000	0.000
322	A	322	SER	0	-0.056	-0.034	41.578	0.087	0.087	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.005	-0.004	40.443	0.156	0.156	0.000	0.000	0.000	0.000
324	A	324	GLY	0	-0.036	-0.011	44.199	0.083	0.083	0.000	0.000	0.000	0.000
325	A	325	TYR	0	0.015	0.014	40.452	0.009	0.009	0.000	0.000	0.000	0.000
326	A	326	GLN	0	-0.048	-0.026	40.729	0.004	0.004	0.000	0.000	0.000	0.000
327	A	327	GLN	0	-0.038	-0.021	33.130	-0.061	-0.061	0.000	0.000	0.000	0.000
328	A	328	GLY	0	-0.009	-0.014	37.470	0.169	0.169	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.849	-0.913	39.099	-7.442	-7.442	0.000	0.000	0.000	0.000
330	A	330	PHE	0	-0.072	-0.045	35.978	0.082	0.082	0.000	0.000	0.000	0.000
331	A	331	PRO	0	0.043	0.015	34.745	-0.317	-0.317	0.000	0.000	0.000	0.000
332	A	332	MET	0	-0.029	-0.009	30.631	-0.370	-0.370	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.007	-0.009	30.515	-0.429	-0.429	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.811	-0.894	30.170	-9.143	-9.143	0.000	0.000	0.000	0.000
335	A	335	LYS	1	0.902	0.962	27.458	10.528	10.528	0.000	0.000	0.000	0.000
336	A	336	HIS	0	-0.013	-0.010	24.892	-0.304	-0.304	0.000	0.000	0.000	0.000
337	A	337	GLY	0	0.014	0.017	25.162	-0.552	-0.552	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.936	-0.973	24.912	-11.539	-11.539	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.013	-0.005	23.666	-0.506	-0.506	0.000	0.000	0.000	0.000
340	A	340	VAL	0	-0.043	-0.007	21.499	-0.651	-0.651	0.000	0.000	0.000	0.000
341	A	341	ILE	0	-0.003	-0.005	14.279	-0.400	-0.400	0.000	0.000	0.000	0.000
342	A	342	THR	0	-0.045	-0.040	16.217	0.474	0.474	0.000	0.000	0.000	0.000
343	A	343	LEU	0	0.018	0.010	11.808	-1.350	-1.350	0.000	0.000	0.000	0.000
344	A	344	PRO	0	-0.010	-0.009	9.168	1.376	1.376	0.000	0.000	0.000	0.000
345	A	345	ALA	0	0.042	0.021	11.088	-0.688	-0.688	0.000	0.000	0.000	0.000
346	A	346	HIS	0	0.014	0.018	10.259	2.277	2.277	0.000	0.000	0.000	0.000
347	A	347	PRO	0	0.028	0.007	12.661	-0.949	-0.949	0.000	0.000	0.000	0.000
348	A	348	TYR	0	0.024	0.021	13.024	0.278	0.278	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.027	0.012	7.288	-1.447	-1.447	0.000	0.000	0.000	0.000
350	A	350	THR	0	-0.024	-0.047	6.188	1.098	1.098	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.908	-0.968	7.568	-20.535	-20.535	0.000	0.000	0.000	0.000
355	A	355	ASN	0	0.053	0.014	5.762	1.179	1.179	0.000	0.000	0.000	0.000
358	A	358	ILE	0	0.006	0.009	7.721	1.000	1.000	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.939	0.969	5.044	38.530	38.530	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.830	0.899	5.420	41.023	41.023	0.000	0.000	0.000	0.000
361	A	361	VAL	0	0.001	0.005	9.014	1.547	1.547	0.000	0.000	0.000	0.000
362	A	362	ARG	1	0.784	0.845	12.046	18.778	18.778	0.000	0.000	0.000	0.000
363	A	363	GLU	-1	-0.811	-0.886	9.505	-30.863	-30.863	0.000	0.000	0.000	0.000
364	A	364	PHE	0	-0.025	-0.006	12.749	1.157	1.157	0.000	0.000	0.000	0.000
365	A	365	TYR	0	0.006	-0.025	14.046	0.883	0.883	0.000	0.000	0.000	0.000
366	A	366	LEU	0	-0.021	-0.014	15.759	0.897	0.897	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.897	-0.933	13.562	-22.064	-22.064	0.000	0.000	0.000	0.000
368	A	368	LYS	1	0.872	0.949	17.021	13.564	13.564	0.000	0.000	0.000	0.000
369	A	369	HIS	1	0.835	0.907	13.095	22.189	22.189	0.000	0.000	0.000	0.000
370	A	370	TYR	0	0.010	0.013	16.529	-0.071	-0.071	0.000	0.000	0.000	0.000
371	A	371	ASN	-1	-0.946	-0.965	19.288	-14.112	-14.112	0.000	0.000	0.000	0.000

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