FMO DATABASE

FMODB ID: JV2K9

Calculation Name: 2C0R-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate

Ligand 3-letter code: PLP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C0R

Chain ID: A

ChEMBL ID:

UniProt ID: Q59196

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	361
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5786263.351497
FMO2-HF: Nuclear repulsion	5645674.198876
FMO2-HF: Total energy	-140589.152621
FMO2-MP2: Total energy	-140996.73379

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:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-93.258	-90.036	0.205	-1.95	-1.477	-0.017

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.838 / q_NPA : 0.906

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	4	ARG	1	0.878	0.936	2.768	21.498	24.720	0.205	-1.950	-1.477	-0.017
4	A	5	ALA	0	0.054	0.034	5.502	3.901	3.901	0.000	0.000	0.000	0.000
5	A	6	TYR	0	0.032	0.020	8.184	0.720	0.720	0.000	0.000	0.000	0.000
6	A	7	ASN	0	-0.022	-0.015	11.059	3.154	3.154	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.065	0.034	12.871	0.695	0.695	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.042	-0.017	14.152	2.245	2.245	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.029	0.008	17.490	0.125	0.125	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.018	0.020	19.381	0.843	0.843	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.065	-0.056	17.026	0.676	0.676	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.021	0.033	16.428	-0.185	-0.185	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.026	-0.013	12.877	-1.080	-1.080	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.037	0.032	12.882	1.352	1.352	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.024	0.008	12.263	-2.287	-2.287	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.017	0.005	6.008	-0.985	-0.985	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.731	-0.862	9.854	-22.296	-22.296	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.037	-0.022	12.245	1.226	1.226	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.040	-0.022	9.570	0.352	0.352	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.903	-0.960	7.920	-30.232	-30.232	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.806	0.882	10.927	18.515	18.515	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.027	0.010	14.375	0.673	0.673	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.053	-0.028	8.448	-0.423	-0.423	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.043	-0.019	13.176	0.623	0.623	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.841	-0.892	14.949	-13.887	-13.887	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.064	-0.018	15.714	0.640	0.640	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.020	-0.019	17.566	0.567	0.567	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.830	-0.913	20.085	-11.751	-11.751	0.000	0.000	0.000	0.000
29	A	30	TYR	0	0.020	0.014	21.542	-0.169	-0.169	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.035	-0.023	22.897	1.065	1.065	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.034	-0.007	23.786	0.568	0.568	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.049	-0.042	26.332	0.539	0.539	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.030	-0.008	26.411	0.366	0.366	0.000	0.000	0.000	0.000
34	A	35	MET	0	-0.049	-0.019	26.073	0.263	0.263	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.049	0.026	20.996	-0.183	-0.183	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.005	-0.011	21.765	0.601	0.601	0.000	0.000	0.000	0.000
37	A	38	MET	0	-0.104	-0.058	19.862	0.349	0.349	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.896	-0.938	24.683	-12.033	-12.033	0.000	0.000	0.000	0.000
39	A	40	MET	0	-0.052	-0.004	26.436	0.584	0.584	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.003	0.000	29.653	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	HIS	0	0.048	0.007	31.831	-0.213	-0.213	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.813	0.901	32.721	8.472	8.472	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.045	0.034	34.150	0.253	0.253	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.023	-0.003	33.399	-0.250	-0.250	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.021	0.019	28.387	-0.046	-0.046	0.000	0.000	0.000	0.000
46	A	47	TYR	0	0.016	0.007	27.041	-0.395	-0.395	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.847	-0.933	30.021	-8.697	-8.697	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.010	0.013	30.883	0.080	0.080	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.038	0.025	25.334	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	51	HIS	0	0.001	-0.004	28.351	-0.457	-0.457	0.000	0.000	0.000	0.000
51	A	52	ASN	0	0.010	-0.005	30.222	0.284	0.284	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.775	-0.854	26.881	-11.599	-11.599	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.026	0.008	26.956	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.025	-0.017	28.335	0.255	0.255	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.021	0.011	31.894	0.129	0.129	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.840	0.900	26.190	11.524	11.524	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.005	0.007	28.825	-0.064	-0.064	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.014	0.004	30.282	0.087	0.087	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.010	0.007	31.505	0.162	0.162	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.033	-0.014	26.319	0.079	0.079	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.039	-0.020	30.829	0.013	0.013	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.011	0.010	33.838	0.265	0.265	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.104	-0.054	35.885	0.154	0.154	0.000	0.000	0.000	0.000
64	A	65	PRO	0	0.009	0.026	36.873	0.251	0.251	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.017	-0.024	39.727	-0.078	-0.078	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.046	0.030	42.505	0.071	0.071	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.009	-0.024	38.800	0.045	0.045	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.863	0.931	37.042	8.395	8.395	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.006	-0.002	31.785	-0.088	-0.088	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.054	-0.024	34.486	0.143	0.143	0.000	0.000	0.000	0.000
71	A	72	PHE	0	-0.007	-0.009	29.260	-0.309	-0.309	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.011	0.009	31.382	0.161	0.161	0.000	0.000	0.000	0.000
73	A	74	GLN	0	0.029	0.009	29.378	-0.156	-0.156	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.029	0.007	29.952	0.221	0.221	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.002	0.013	28.790	0.028	0.028	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.079	0.023	29.384	0.356	0.356	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.041	-0.032	31.044	0.193	0.193	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.006	0.005	32.807	0.339	0.339	0.000	0.000	0.000	0.000
79	A	80	GLN	0	0.012	0.008	33.541	0.444	0.444	0.000	0.000	0.000	0.000
80	A	81	PHE	0	-0.001	0.004	32.590	0.180	0.180	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.050	0.037	37.524	0.223	0.223	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.025	0.005	38.056	0.091	0.091	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.020	0.025	37.194	0.190	0.190	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.011	0.015	41.070	0.190	0.190	0.000	0.000	0.000	0.000
85	A	86	MET	0	-0.035	-0.013	42.864	0.121	0.121	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.062	-0.051	42.489	0.254	0.254	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.000	-0.007	41.758	0.092	0.092	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.023	0.009	47.082	0.093	0.093	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.937	0.981	48.842	5.740	5.740	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.901	-0.968	52.448	-5.568	-5.568	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.012	-0.006	55.166	0.058	0.058	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.033	-0.012	52.153	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.021	0.006	50.766	-0.072	-0.072	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.003	0.009	45.528	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.025	-0.012	46.900	0.076	0.076	0.000	0.000	0.000	0.000
96	A	97	TYR	0	0.037	0.016	40.154	-0.113	-0.113	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.001	0.007	40.988	0.159	0.159	0.000	0.000	0.000	0.000
98	A	99	MET	0	-0.033	-0.008	40.390	-0.233	-0.233	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.020	-0.021	36.437	0.137	0.137	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.059	0.029	35.263	-0.127	-0.127	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.044	-0.047	32.480	0.186	0.186	0.000	0.000	0.000	0.000
102	A	103	TRP	0	-0.080	-0.054	28.185	0.015	0.015	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.047	0.036	33.967	0.132	0.132	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.026	-0.025	37.278	0.307	0.307	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.829	0.918	32.053	9.876	9.876	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.028	0.012	36.715	0.147	0.147	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.016	0.005	38.254	0.205	0.205	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.830	0.910	38.255	8.380	8.380	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.853	-0.933	37.975	-8.038	-8.038	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.032	0.018	41.232	0.159	0.159	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.896	0.945	43.915	7.112	7.112	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.076	-0.023	42.283	0.141	0.141	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.088	-0.035	44.210	0.063	0.063	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.027	0.008	47.390	0.151	0.151	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.906	-0.930	49.220	-6.112	-6.112	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.033	-0.032	45.999	-0.149	-0.149	0.000	0.000	0.000	0.000
117	A	118	HIS	0	-0.002	0.006	48.400	0.128	0.128	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.042	-0.023	45.868	-0.191	-0.191	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.014	0.014	46.333	0.119	0.119	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.029	0.017	45.179	0.083	0.083	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.013	-0.015	43.651	-0.216	-0.216	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.039	0.028	40.268	0.032	0.032	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.922	-0.949	41.853	-7.334	-7.334	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.013	-0.011	42.845	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.047	-0.022	41.537	0.013	0.013	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.035	-0.034	37.653	-0.099	-0.099	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.027	-0.023	36.932	-0.266	-0.266	0.000	0.000	0.000	0.000
128	A	129	MET	0	-0.031	0.021	36.836	-0.252	-0.252	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.004	-0.023	38.065	-0.088	-0.088	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.037	-0.022	36.021	0.089	0.089	0.000	0.000	0.000	0.000
131	A	132	PRO	0	-0.024	0.012	40.200	0.129	0.129	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.978	0.963	42.824	6.775	6.775	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.023	-0.007	41.857	0.122	0.122	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.031	-0.014	45.668	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.880	-0.945	46.761	-6.861	-6.861	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.056	-0.016	43.508	0.026	0.026	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.034	-0.013	47.884	0.138	0.138	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.009	-0.014	47.805	-0.051	-0.051	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.015	0.001	51.428	0.137	0.137	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.893	-0.964	53.605	-5.668	-5.668	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.005	0.018	54.443	-0.112	-0.112	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.005	0.000	49.855	-0.077	-0.077	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.020	-0.009	48.661	0.013	0.013	0.000	0.000	0.000	0.000
144	A	145	TYR	0	-0.021	-0.038	43.031	-0.053	-0.053	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.000	0.015	43.586	0.081	0.081	0.000	0.000	0.000	0.000
146	A	147	HIS	0	0.028	0.032	36.725	-0.266	-0.266	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.007	-0.007	37.153	0.110	0.110	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.037	-0.019	32.775	-0.100	-0.100	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.013	-0.036	31.626	0.126	0.126	0.000	0.000	0.000	0.000
150	A	151	ASN	0	0.042	0.033	27.767	0.038	0.038	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.681	-0.817	30.298	-9.698	-9.698	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.064	-0.049	25.251	-0.109	-0.109	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.101	-0.032	26.904	-0.589	-0.589	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.683	-0.824	29.129	-9.912	-9.912	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.016	0.031	29.053	-0.048	-0.048	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.023	0.023	29.889	0.023	0.023	0.000	0.000	0.000	0.000
157	A	158	GLN	0	-0.064	-0.053	29.223	-0.256	-0.256	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.015	0.024	33.241	0.172	0.172	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.940	0.973	34.724	8.963	8.963	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.011	0.009	36.652	-0.075	-0.075	0.000	0.000	0.000	0.000
161	A	162	PHE	0	0.010	-0.002	34.663	-0.068	-0.068	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.015	0.015	40.816	0.104	0.104	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.828	-0.906	44.551	-7.130	-7.130	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.040	-0.043	45.657	0.090	0.090	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.013	0.000	48.235	0.130	0.130	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.022	-0.016	49.831	-0.092	-0.092	0.000	0.000	0.000	0.000
167	A	168	VAL	0	0.012	0.026	47.814	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	169	PRO	0	-0.001	0.005	45.054	-0.120	-0.120	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.059	0.048	40.927	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.023	-0.023	38.720	-0.122	-0.122	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.040	0.016	36.488	0.040	0.040	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.850	-0.893	31.328	-10.442	-10.442	0.000	0.000	0.000	0.000
173	A	174	MET	0	0.035	0.015	30.730	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.063	-0.063	27.129	-0.528	-0.528	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.074	-0.028	25.325	-0.523	-0.523	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.741	-0.829	25.835	-10.754	-10.754	0.000	0.000	0.000	0.000
177	A	178	ILE	0	0.067	0.058	26.563	0.075	0.075	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.011	0.001	25.828	-0.556	-0.556	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.026	-0.022	25.599	-0.329	-0.329	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.827	0.895	26.559	9.777	9.777	0.000	0.000	0.000	0.000
181	A	182	PRO	0	-0.003	0.007	29.917	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	183	PHE	0	-0.031	-0.024	31.864	0.025	0.025	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.780	-0.875	35.744	-7.824	-7.824	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.015	-0.015	36.276	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	186	ASN	0	-0.049	-0.048	38.770	0.165	0.165	0.000	0.000	0.000	0.000
186	A	187	GLN	0	-0.057	-0.031	41.089	-0.053	-0.053	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.034	-0.016	37.746	0.051	0.051	0.000	0.000	0.000	0.000
188	A	189	GLY	0	-0.014	0.003	41.538	0.113	0.113	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.024	-0.025	36.859	-0.048	-0.048	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.032	0.025	34.194	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.037	-0.052	32.579	-0.176	-0.176	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.041	0.023	27.551	-0.097	-0.097	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.029	-0.012	26.769	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.040	0.017	23.502	-0.227	-0.227	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.007	0.004	20.265	-0.332	-0.332	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.881	0.944	20.072	11.829	11.829	0.000	0.000	0.000	0.000
197	A	198	ASN	0	0.013	-0.009	20.406	-1.265	-1.265	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.006	0.014	20.988	-0.213	-0.213	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.053	0.023	17.636	-0.876	-0.876	0.000	0.000	0.000	0.000
200	A	201	PRO	0	-0.024	-0.021	18.423	-0.245	-0.245	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.002	-0.008	19.953	0.867	0.867	0.000	0.000	0.000	0.000
202	A	203	GLY	0	-0.011	-0.007	21.625	0.030	0.030	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.019	-0.006	24.233	0.526	0.526	0.000	0.000	0.000	0.000
204	A	205	THR	0	-0.062	-0.025	26.267	-0.338	-0.338	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.014	0.011	27.254	0.222	0.222	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.006	-0.010	29.969	0.058	0.058	0.000	0.000	0.000	0.000
207	A	208	ILE	0	0.006	0.006	32.159	0.024	0.024	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.014	-0.006	35.822	0.083	0.083	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.918	0.944	39.560	7.035	7.035	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.909	-0.980	42.573	-7.407	-7.407	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.878	-0.922	44.607	-6.781	-6.781	0.000	0.000	0.000	0.000
212	A	213	LEU	0	-0.022	0.006	44.018	0.119	0.119	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.040	-0.021	42.317	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.007	0.018	45.589	-0.041	-0.041	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.981	-0.992	48.372	-6.007	-6.007	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.013	0.004	45.026	-0.058	-0.058	0.000	0.000	0.000	0.000
217	A	218	PRO	0	0.001	-0.001	47.234	0.130	0.130	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.941	0.943	48.967	5.953	5.953	0.000	0.000	0.000	0.000
219	A	220	HIS	0	0.027	0.028	49.183	0.094	0.094	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.016	0.008	44.867	-0.055	-0.055	0.000	0.000	0.000	0.000
221	A	222	PRO	0	0.028	0.007	42.960	0.023	0.023	0.000	0.000	0.000	0.000
222	A	223	THR	0	0.040	0.012	43.114	-0.087	-0.087	0.000	0.000	0.000	0.000
223	A	224	MET	0	-0.004	0.015	36.651	0.024	0.024	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.022	0.011	38.561	-0.238	-0.238	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.839	0.936	40.953	6.904	6.904	0.000	0.000	0.000	0.000
226	A	227	TYR	0	0.052	-0.021	37.543	-0.081	-0.081	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.747	-0.861	41.201	-7.050	-7.050	0.000	0.000	0.000	0.000
228	A	229	THR	0	-0.030	-0.017	40.505	0.103	0.103	0.000	0.000	0.000	0.000
229	A	230	TYR	0	-0.008	-0.023	35.177	-0.139	-0.139	0.000	0.000	0.000	0.000
230	A	231	VAL	0	0.023	0.015	39.087	-0.122	-0.122	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.829	0.905	41.253	6.810	6.810	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.049	-0.030	40.399	0.120	0.120	0.000	0.000	0.000	0.000
233	A	234	ASN	0	0.007	0.013	36.374	-0.255	-0.255	0.000	0.000	0.000	0.000
234	A	235	SER	0	0.010	0.001	34.160	-0.315	-0.315	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.037	-0.008	33.313	-0.296	-0.296	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.010	-0.003	36.465	0.156	0.156	0.000	0.000	0.000	0.000
237	A	238	ASN	0	0.013	0.000	34.328	0.177	0.177	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.003	-0.010	31.141	0.081	0.081	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.017	0.032	30.363	-0.067	-0.067	0.000	0.000	0.000	0.000
240	A	241	PRO	0	0.015	0.003	26.059	-0.174	-0.174	0.000	0.000	0.000	0.000
241	A	242	SER	0	0.013	0.002	25.973	-0.561	-0.561	0.000	0.000	0.000	0.000
242	A	243	PHE	0	0.095	0.033	17.161	-0.113	-0.113	0.000	0.000	0.000	0.000
243	A	244	GLY	0	0.022	0.007	21.722	-0.579	-0.579	0.000	0.000	0.000	0.000
244	A	245	ILE	0	-0.019	-0.017	22.800	-0.238	-0.238	0.000	0.000	0.000	0.000
245	A	246	TYR	0	-0.037	-0.047	18.593	-0.118	-0.118	0.000	0.000	0.000	0.000
246	A	247	MET	0	0.001	0.000	15.360	-0.276	-0.276	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.022	-0.014	20.165	-0.316	-0.316	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.014	-0.023	22.818	0.299	0.299	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.823	-0.893	18.410	-14.440	-14.440	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.042	-0.020	18.027	-0.356	-0.356	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.032	-0.013	20.147	0.141	0.141	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.824	0.901	21.464	13.492	13.492	0.000	0.000	0.000	0.000
253	A	254	TRP	0	-0.035	-0.022	15.756	0.427	0.427	0.000	0.000	0.000	0.000
254	A	255	ILE	0	-0.021	-0.022	20.118	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.908	-0.949	22.835	-10.773	-10.773	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.835	-0.902	18.925	-15.942	-15.942	0.000	0.000	0.000	0.000
257	A	258	ARG	1	0.762	0.887	16.200	16.856	16.856	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.015	0.010	22.517	0.183	0.183	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.049	0.025	25.955	0.462	0.462	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.017	-0.019	26.582	-0.356	-0.356	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.823	-0.919	28.639	-9.879	-9.879	0.000	0.000	0.000	0.000
262	A	263	GLY	0	-0.028	0.005	26.148	-0.088	-0.088	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.034	-0.021	22.400	-0.483	-0.483	0.000	0.000	0.000	0.000
264	A	265	GLN	0	0.009	0.014	24.643	-0.188	-0.188	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.039	-0.018	26.700	0.248	0.248	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.012	-0.008	21.629	-0.142	-0.142	0.000	0.000	0.000	0.000
267	A	268	ASN	0	-0.006	-0.015	22.602	-1.040	-1.040	0.000	0.000	0.000	0.000
268	A	269	ARG	1	0.865	0.901	24.409	10.851	10.851	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.865	0.951	20.943	14.580	14.580	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.767	0.878	19.249	16.139	16.139	0.000	0.000	0.000	0.000
271	A	272	ALA	0	0.021	0.007	22.772	-0.097	-0.097	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.047	-0.033	25.465	0.378	0.378	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.001	0.017	22.157	0.321	0.321	0.000	0.000	0.000	0.000
274	A	275	ILE	0	0.025	0.004	20.830	0.033	0.033	0.000	0.000	0.000	0.000
275	A	276	TYR	0	-0.051	-0.059	25.084	0.339	0.339	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.903	-0.939	28.724	-10.326	-10.326	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.013	0.005	26.050	0.248	0.248	0.000	0.000	0.000	0.000
278	A	279	ILE	0	-0.041	-0.023	27.035	0.134	0.134	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.792	-0.855	29.926	-9.461	-9.461	0.000	0.000	0.000	0.000
280	A	281	GLN	0	-0.036	-0.006	31.418	0.505	0.505	0.000	0.000	0.000	0.000
281	A	282	SER	0	-0.042	-0.036	30.903	-0.099	-0.099	0.000	0.000	0.000	0.000
282	A	283	GLY	0	0.009	0.000	32.224	0.032	0.032	0.000	0.000	0.000	0.000
283	A	284	GLY	0	-0.021	-0.005	35.070	0.237	0.237	0.000	0.000	0.000	0.000
284	A	285	PHE	0	-0.050	-0.012	28.431	-0.033	-0.033	0.000	0.000	0.000	0.000
285	A	286	TYR	0	-0.062	-0.061	26.256	-0.307	-0.307	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.898	0.937	31.231	9.515	9.515	0.000	0.000	0.000	0.000
287	A	288	GLY	0	0.051	0.022	31.342	-0.300	-0.300	0.000	0.000	0.000	0.000
288	A	289	CYS	0	-0.079	-0.040	30.550	0.290	0.290	0.000	0.000	0.000	0.000
289	A	290	VAL	0	-0.020	0.003	32.359	0.191	0.191	0.000	0.000	0.000	0.000
290	A	291	ASP	-1	-0.811	-0.883	34.948	-8.181	-8.181	0.000	0.000	0.000	0.000
291	A	292	VAL	0	-0.016	-0.031	35.600	-0.217	-0.217	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.903	-0.954	35.744	-8.284	-8.284	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.050	-0.047	36.122	0.013	0.013	0.000	0.000	0.000	0.000
294	A	295	ARG	1	0.752	0.861	31.565	9.593	9.593	0.000	0.000	0.000	0.000
295	A	296	SER	0	0.014	0.009	28.185	-0.134	-0.134	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.751	-0.841	27.044	-11.325	-11.325	0.000	0.000	0.000	0.000
297	A	298	MET	0	-0.058	-0.010	23.254	-0.595	-0.595	0.000	0.000	0.000	0.000
298	A	299	ASN	0	-0.019	-0.044	23.335	-0.353	-0.353	0.000	0.000	0.000	0.000
299	A	300	ILE	0	0.042	0.049	24.443	0.489	0.489	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.021	-0.033	25.384	-0.481	-0.481	0.000	0.000	0.000	0.000
301	A	302	PHE	0	-0.013	-0.019	23.741	0.337	0.337	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.868	0.931	28.752	9.615	9.615	0.000	0.000	0.000	0.000
303	A	304	LEU	0	0.008	0.013	27.009	-0.060	-0.060	0.000	0.000	0.000	0.000
304	A	305	ALA	0	0.000	0.001	31.211	0.279	0.279	0.000	0.000	0.000	0.000
305	A	306	SER	0	-0.025	-0.011	33.000	0.183	0.183	0.000	0.000	0.000	0.000
306	A	307	GLU	-1	-0.872	-0.933	31.173	-10.139	-10.139	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.881	-0.946	29.917	-9.847	-9.847	0.000	0.000	0.000	0.000
308	A	309	LEU	0	0.006	0.000	29.473	-0.434	-0.434	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.795	-0.895	27.185	-11.147	-11.147	0.000	0.000	0.000	0.000
310	A	311	LYS	1	0.863	0.922	25.481	11.651	11.651	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.849	-0.913	24.862	-13.229	-13.229	0.000	0.000	0.000	0.000
312	A	313	PHE	0	0.047	0.020	21.673	-0.630	-0.630	0.000	0.000	0.000	0.000
313	A	314	VAL	0	-0.013	-0.011	20.458	-0.683	-0.683	0.000	0.000	0.000	0.000
314	A	315	LYS	1	0.897	0.962	19.704	13.275	13.275	0.000	0.000	0.000	0.000
315	A	316	ALA	0	-0.043	-0.021	19.575	-0.579	-0.579	0.000	0.000	0.000	0.000
316	A	317	SER	0	-0.020	-0.014	17.790	-0.882	-0.882	0.000	0.000	0.000	0.000
317	A	318	GLU	-1	-0.924	-0.984	15.243	-18.080	-18.080	0.000	0.000	0.000	0.000
318	A	319	GLN	0	-0.079	-0.037	14.360	-0.575	-0.575	0.000	0.000	0.000	0.000
319	A	320	GLU	-1	-0.946	-0.962	13.996	-20.345	-20.345	0.000	0.000	0.000	0.000
320	A	321	GLY	0	0.022	0.015	11.066	-1.074	-1.074	0.000	0.000	0.000	0.000
321	A	322	PHE	0	-0.037	-0.026	11.074	-1.771	-1.771	0.000	0.000	0.000	0.000
322	A	323	VAL	0	-0.012	-0.015	11.178	0.260	0.260	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.008	-0.006	14.320	0.345	0.345	0.000	0.000	0.000	0.000
324	A	325	LEU	0	0.009	0.015	17.640	0.872	0.872	0.000	0.000	0.000	0.000
325	A	326	LYS	1	0.961	1.000	19.850	13.545	13.545	0.000	0.000	0.000	0.000
326	A	327	GLY	0	0.026	0.025	22.653	-0.161	-0.161	0.000	0.000	0.000	0.000
327	A	328	HIS	0	-0.013	-0.003	25.651	0.012	0.012	0.000	0.000	0.000	0.000
328	A	329	ARG	1	0.962	0.963	25.310	12.038	12.038	0.000	0.000	0.000	0.000
329	A	330	SER	0	-0.019	-0.019	29.277	0.267	0.267	0.000	0.000	0.000	0.000
330	A	331	VAL	0	0.017	0.018	29.908	0.297	0.297	0.000	0.000	0.000	0.000
331	A	332	GLY	0	0.043	0.033	29.761	0.208	0.208	0.000	0.000	0.000	0.000
332	A	333	GLY	0	0.029	0.014	28.728	-0.138	-0.138	0.000	0.000	0.000	0.000
333	A	334	LEU	0	-0.065	-0.025	22.985	-0.430	-0.430	0.000	0.000	0.000	0.000
334	A	335	ARG	1	0.872	0.906	23.316	13.588	13.588	0.000	0.000	0.000	0.000
335	A	336	ALA	0	0.032	0.032	20.608	-0.742	-0.742	0.000	0.000	0.000	0.000
336	A	337	SER	0	-0.049	-0.036	19.454	0.942	0.942	0.000	0.000	0.000	0.000
337	A	338	ILE	0	-0.023	-0.013	18.857	-1.104	-1.104	0.000	0.000	0.000	0.000
338	A	339	TYR	0	0.019	-0.011	19.015	0.556	0.556	0.000	0.000	0.000	0.000
339	A	340	ASN	0	0.052	0.018	19.113	-0.646	-0.646	0.000	0.000	0.000	0.000
340	A	341	ALA	0	-0.019	-0.007	15.220	-0.055	-0.055	0.000	0.000	0.000	0.000
341	A	342	VAL	0	-0.056	-0.007	14.771	-1.689	-1.689	0.000	0.000	0.000	0.000
342	A	343	PRO	0	0.013	0.002	12.112	1.183	1.183	0.000	0.000	0.000	0.000
343	A	344	TYR	0	0.039	0.009	15.424	0.803	0.803	0.000	0.000	0.000	0.000
344	A	345	GLU	-1	-0.805	-0.912	13.635	-19.581	-19.581	0.000	0.000	0.000	0.000
345	A	346	SER	0	-0.020	-0.020	13.012	-1.080	-1.080	0.000	0.000	0.000	0.000
346	A	347	CYS	0	-0.054	-0.015	14.951	0.696	0.696	0.000	0.000	0.000	0.000
347	A	348	GLU	-1	-0.831	-0.926	17.823	-16.002	-16.002	0.000	0.000	0.000	0.000
348	A	349	ALA	0	-0.004	0.015	15.056	0.641	0.641	0.000	0.000	0.000	0.000
349	A	350	LEU	0	0.001	-0.009	16.993	0.546	0.546	0.000	0.000	0.000	0.000
350	A	351	VAL	0	0.021	0.009	18.862	0.732	0.732	0.000	0.000	0.000	0.000
351	A	352	GLN	0	-0.027	-0.018	17.711	0.612	0.612	0.000	0.000	0.000	0.000
352	A	353	PHE	0	-0.022	-0.002	18.580	0.481	0.481	0.000	0.000	0.000	0.000
353	A	354	MET	0	-0.023	-0.007	20.683	0.511	0.511	0.000	0.000	0.000	0.000
354	A	355	GLU	-1	-0.783	-0.867	23.850	-10.766	-10.766	0.000	0.000	0.000	0.000
355	A	356	HIS	0	-0.014	-0.011	22.022	0.722	0.722	0.000	0.000	0.000	0.000
356	A	357	PHE	0	0.001	0.004	23.467	0.449	0.449	0.000	0.000	0.000	0.000
357	A	358	LYS	1	0.871	0.946	25.431	11.428	11.428	0.000	0.000	0.000	0.000
358	A	359	ARG	1	0.870	0.918	25.836	12.343	12.343	0.000	0.000	0.000	0.000
359	A	360	SER	0	-0.068	-0.036	26.429	0.131	0.131	0.000	0.000	0.000	0.000
360	A	361	ARG	1	0.782	0.881	24.120	12.648	12.648	0.000	0.000	0.000	0.000
361	A	362	GLY	-1	-0.912	-0.926	30.594	-9.343	-9.343	0.000	0.000	0.000	0.000

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