FMO DATABASE

FMODB ID: KKV13

Calculation Name: 1D2F-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: 1D2F

Chain ID: A

ChEMBL ID:

UniProt ID: P23256

Base Structure: X-ray

Registration Date: 2025-09-02

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	-5901556.98274
FMO2-HF: Nuclear repulsion	5758996.049796
FMO2-HF: Total energy	-142560.932944
FMO2-MP2: Total energy	-142971.526143

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:30:LEU)

Summations of interaction energy for fragment #1(A:30:LEU)

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.
-99.042	-89.911	7.885	-6.489	-10.527	-0.062

Interaction energy analysis for fragmet #1(A:30:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.840 / q_NPA : 0.914

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	32	PRO	0	0.002	0.015	3.856	2.952	4.486	-0.006	-0.580	-0.948	-0.001
4	A	33	PHE	0	0.007	0.002	5.344	4.061	4.140	-0.001	-0.004	-0.074	0.000
314	A	343	ILE	0	-0.043	-0.019	2.264	-7.455	-6.988	1.975	-0.441	-2.001	-0.005
315	A	344	GLU	-1	-0.848	-0.909	3.809	-31.977	-31.345	0.008	-0.247	-0.393	-0.001
318	A	347	LYS	1	0.748	0.894	2.549	34.151	35.627	1.018	-0.708	-1.785	-0.004
319	A	348	VAL	0	-0.014	-0.010	2.283	-25.598	-22.046	4.418	-3.971	-4.000	-0.049
320	A	349	ALA	0	0.004	-0.002	2.524	0.789	2.094	0.471	-0.498	-1.278	-0.002
321	A	350	ILE	0	0.034	0.009	4.148	1.704	1.790	0.002	-0.040	-0.048	0.000
5	A	34	THR	0	0.051	0.021	7.055	2.523	2.523	0.000	0.000	0.000	0.000
6	A	35	ILE	0	0.007	0.022	9.551	1.992	1.992	0.000	0.000	0.000	0.000
7	A	36	SER	0	0.005	-0.004	12.109	0.557	0.557	0.000	0.000	0.000	0.000
8	A	37	ASP	-1	-0.885	-0.916	14.111	-19.792	-19.792	0.000	0.000	0.000	0.000
9	A	38	MET	0	-0.001	0.008	15.409	-0.547	-0.547	0.000	0.000	0.000	0.000
10	A	39	ASP	-1	-0.842	-0.906	11.904	-27.101	-27.101	0.000	0.000	0.000	0.000
11	A	40	PHE	0	-0.046	-0.023	14.773	0.186	0.186	0.000	0.000	0.000	0.000
12	A	41	ALA	0	0.008	0.009	18.459	0.154	0.154	0.000	0.000	0.000	0.000
13	A	42	THR	0	-0.004	-0.014	20.819	0.216	0.216	0.000	0.000	0.000	0.000
14	A	43	ALA	0	0.037	0.025	23.960	0.143	0.143	0.000	0.000	0.000	0.000
15	A	44	PRO	0	0.021	0.005	27.443	0.109	0.109	0.000	0.000	0.000	0.000
16	A	45	CYS	0	0.048	0.030	29.073	0.060	0.060	0.000	0.000	0.000	0.000
17	A	46	ILE	0	-0.002	0.011	28.098	0.220	0.220	0.000	0.000	0.000	0.000
18	A	47	ILE	0	-0.018	-0.007	24.863	0.105	0.105	0.000	0.000	0.000	0.000
19	A	48	GLU	-1	-0.951	-0.969	28.974	-8.952	-8.952	0.000	0.000	0.000	0.000
20	A	49	ALA	0	0.031	0.014	32.602	0.242	0.242	0.000	0.000	0.000	0.000
21	A	50	LEU	0	-0.034	-0.019	27.811	0.191	0.191	0.000	0.000	0.000	0.000
22	A	51	ASN	0	0.001	0.000	31.312	0.016	0.016	0.000	0.000	0.000	0.000
23	A	52	GLN	0	-0.025	-0.015	32.711	0.350	0.350	0.000	0.000	0.000	0.000
24	A	53	ARG	1	0.838	0.912	34.478	8.698	8.698	0.000	0.000	0.000	0.000
25	A	54	LEU	0	-0.026	-0.018	31.026	0.147	0.147	0.000	0.000	0.000	0.000
26	A	55	MET	0	-0.002	-0.010	34.453	0.083	0.083	0.000	0.000	0.000	0.000
27	A	56	HIS	0	0.012	0.025	37.240	0.095	0.095	0.000	0.000	0.000	0.000
28	A	57	GLY	0	-0.001	0.006	37.499	0.197	0.197	0.000	0.000	0.000	0.000
29	A	58	VAL	0	-0.046	-0.015	38.479	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	59	PHE	0	0.008	0.001	34.648	-0.107	-0.107	0.000	0.000	0.000	0.000
31	A	60	GLY	0	0.028	0.024	37.813	-0.061	-0.061	0.000	0.000	0.000	0.000
32	A	61	TYR	0	0.016	0.002	39.624	-0.117	-0.117	0.000	0.000	0.000	0.000
33	A	62	SER	0	0.012	0.011	38.566	0.201	0.201	0.000	0.000	0.000	0.000
34	A	63	ARG	1	0.896	0.933	40.689	7.270	7.270	0.000	0.000	0.000	0.000
35	A	64	TRP	0	0.067	0.037	38.078	-0.063	-0.063	0.000	0.000	0.000	0.000
36	A	65	LYS	1	0.881	0.971	39.634	7.134	7.134	0.000	0.000	0.000	0.000
37	A	66	ASN	0	0.010	0.008	40.705	0.115	0.115	0.000	0.000	0.000	0.000
38	A	67	ASP	-1	-0.837	-0.931	42.182	-7.017	-7.017	0.000	0.000	0.000	0.000
39	A	68	GLU	-1	-0.914	-0.951	41.230	-7.696	-7.696	0.000	0.000	0.000	0.000
40	A	69	PHE	0	-0.018	-0.021	34.278	-0.174	-0.174	0.000	0.000	0.000	0.000
41	A	70	LEU	0	-0.013	-0.009	38.886	-0.124	-0.124	0.000	0.000	0.000	0.000
42	A	71	ALA	0	0.021	0.013	41.264	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	72	ALA	0	-0.018	-0.004	37.368	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	73	ILE	0	-0.005	-0.001	35.828	-0.136	-0.136	0.000	0.000	0.000	0.000
45	A	74	ALA	0	0.015	0.006	38.038	-0.046	-0.046	0.000	0.000	0.000	0.000
46	A	75	HIS	0	-0.019	-0.002	38.957	0.215	0.215	0.000	0.000	0.000	0.000
47	A	76	TRP	0	-0.006	0.004	31.309	0.043	0.043	0.000	0.000	0.000	0.000
48	A	77	PHE	0	-0.003	-0.014	35.282	-0.072	-0.072	0.000	0.000	0.000	0.000
49	A	78	SER	0	-0.012	-0.003	38.590	0.049	0.049	0.000	0.000	0.000	0.000
50	A	79	THR	0	-0.065	-0.058	39.093	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	80	GLN	0	0.026	0.019	33.630	-0.345	-0.345	0.000	0.000	0.000	0.000
52	A	81	HIS	1	0.827	0.912	32.325	9.175	9.175	0.000	0.000	0.000	0.000
53	A	82	TYR	0	-0.016	0.020	37.471	0.097	0.097	0.000	0.000	0.000	0.000
54	A	83	THR	0	0.009	0.007	39.911	0.156	0.156	0.000	0.000	0.000	0.000
55	A	84	ALA	0	-0.027	-0.011	41.904	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	85	ILE	0	0.004	0.000	39.797	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	86	ASP	-1	-0.785	-0.888	43.827	-6.616	-6.616	0.000	0.000	0.000	0.000
58	A	87	SER	0	0.019	0.010	43.436	-0.188	-0.188	0.000	0.000	0.000	0.000
59	A	88	GLN	0	-0.074	-0.060	44.235	-0.221	-0.221	0.000	0.000	0.000	0.000
60	A	89	THR	0	-0.042	-0.030	43.696	-0.064	-0.064	0.000	0.000	0.000	0.000
61	A	90	VAL	0	-0.014	0.004	38.535	-0.155	-0.155	0.000	0.000	0.000	0.000
62	A	91	VAL	0	-0.024	-0.028	37.688	0.160	0.160	0.000	0.000	0.000	0.000
63	A	92	TYR	0	0.054	0.018	31.902	-0.194	-0.194	0.000	0.000	0.000	0.000
64	A	93	GLY	0	0.080	0.041	33.387	0.205	0.205	0.000	0.000	0.000	0.000
65	A	94	PRO	0	0.003	0.010	29.780	-0.221	-0.221	0.000	0.000	0.000	0.000
66	A	95	SER	0	0.019	-0.007	26.153	-0.348	-0.348	0.000	0.000	0.000	0.000
67	A	96	VAL	0	0.092	0.045	27.216	0.278	0.278	0.000	0.000	0.000	0.000
68	A	97	ILE	0	0.020	0.009	24.339	0.252	0.252	0.000	0.000	0.000	0.000
69	A	98	TYR	0	-0.063	-0.050	27.777	0.191	0.191	0.000	0.000	0.000	0.000
70	A	99	MET	0	-0.027	-0.003	30.440	0.191	0.191	0.000	0.000	0.000	0.000
71	A	100	VAL	0	0.036	0.018	29.505	0.265	0.265	0.000	0.000	0.000	0.000
72	A	101	SER	0	0.020	0.018	30.002	0.364	0.364	0.000	0.000	0.000	0.000
73	A	102	GLU	-1	-0.768	-0.850	31.995	-8.079	-8.079	0.000	0.000	0.000	0.000
74	A	103	LEU	0	0.019	-0.003	35.438	0.238	0.238	0.000	0.000	0.000	0.000
75	A	104	ILE	0	-0.002	-0.007	31.686	0.190	0.190	0.000	0.000	0.000	0.000
76	A	105	ARG	1	0.766	0.867	32.579	9.165	9.165	0.000	0.000	0.000	0.000
77	A	106	GLN	0	-0.044	-0.019	37.693	0.277	0.277	0.000	0.000	0.000	0.000
78	A	107	TRP	0	-0.044	-0.046	38.793	0.134	0.134	0.000	0.000	0.000	0.000
79	A	108	SER	0	-0.033	-0.012	38.387	0.009	0.009	0.000	0.000	0.000	0.000
80	A	109	GLU	-1	-0.871	-0.937	40.399	-7.153	-7.153	0.000	0.000	0.000	0.000
81	A	110	THR	0	-0.042	-0.027	38.558	-0.266	-0.266	0.000	0.000	0.000	0.000
82	A	111	GLY	0	-0.038	-0.020	37.667	0.188	0.188	0.000	0.000	0.000	0.000
83	A	112	GLU	-1	-0.852	-0.916	38.339	-7.219	-7.219	0.000	0.000	0.000	0.000
84	A	113	GLY	0	0.006	-0.011	36.474	-0.248	-0.248	0.000	0.000	0.000	0.000
85	A	114	VAL	0	-0.002	-0.016	32.848	0.118	0.118	0.000	0.000	0.000	0.000
86	A	115	VAL	0	0.003	-0.007	33.148	-0.238	-0.238	0.000	0.000	0.000	0.000
87	A	116	ILE	0	-0.008	-0.004	26.794	-0.155	-0.155	0.000	0.000	0.000	0.000
88	A	117	HIS	0	0.050	0.016	29.226	-0.117	-0.117	0.000	0.000	0.000	0.000
89	A	118	THR	0	-0.070	-0.042	25.290	-0.265	-0.265	0.000	0.000	0.000	0.000
90	A	119	PRO	0	0.066	0.033	21.265	0.232	0.232	0.000	0.000	0.000	0.000
91	A	120	ALA	0	0.030	0.013	22.917	0.070	0.070	0.000	0.000	0.000	0.000
92	A	121	TYR	0	-0.007	-0.010	18.804	-0.526	-0.526	0.000	0.000	0.000	0.000
93	A	122	ASP	-1	-0.766	-0.883	18.725	-14.212	-14.212	0.000	0.000	0.000	0.000
94	A	123	ALA	0	-0.026	-0.013	20.790	0.410	0.410	0.000	0.000	0.000	0.000
95	A	124	PHE	0	0.008	-0.006	22.801	0.383	0.383	0.000	0.000	0.000	0.000
96	A	125	TYR	0	0.061	0.039	23.055	0.306	0.306	0.000	0.000	0.000	0.000
97	A	126	LYS	1	0.846	0.906	19.584	14.295	14.295	0.000	0.000	0.000	0.000
98	A	127	ALA	0	-0.029	-0.009	25.288	0.320	0.320	0.000	0.000	0.000	0.000
99	A	128	ILE	0	-0.002	0.009	28.232	0.368	0.368	0.000	0.000	0.000	0.000
100	A	129	GLU	-1	-0.887	-0.948	26.505	-10.559	-10.559	0.000	0.000	0.000	0.000
101	A	130	GLY	0	-0.006	0.006	28.566	0.203	0.203	0.000	0.000	0.000	0.000
102	A	131	ASN	0	-0.062	-0.027	29.470	0.350	0.350	0.000	0.000	0.000	0.000
103	A	132	GLN	0	-0.050	-0.025	32.329	0.191	0.191	0.000	0.000	0.000	0.000
104	A	133	ARG	1	0.851	0.931	33.312	8.488	8.488	0.000	0.000	0.000	0.000
105	A	134	THR	0	-0.012	-0.018	32.857	-0.326	-0.326	0.000	0.000	0.000	0.000
106	A	135	VAL	0	0.000	0.004	28.350	0.094	0.094	0.000	0.000	0.000	0.000
107	A	136	MET	0	-0.031	-0.002	31.658	0.133	0.133	0.000	0.000	0.000	0.000
108	A	137	PRO	0	0.022	0.019	29.021	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	138	VAL	0	-0.017	-0.025	30.733	0.355	0.355	0.000	0.000	0.000	0.000
110	A	139	ALA	0	0.018	0.024	28.343	-0.179	-0.179	0.000	0.000	0.000	0.000
111	A	140	LEU	0	-0.049	-0.017	26.728	0.315	0.315	0.000	0.000	0.000	0.000
112	A	141	GLU	-1	-0.903	-0.955	28.294	-9.012	-9.012	0.000	0.000	0.000	0.000
113	A	142	LYS	1	0.855	0.921	24.080	11.795	11.795	0.000	0.000	0.000	0.000
114	A	143	GLN	0	-0.025	-0.019	29.076	0.085	0.085	0.000	0.000	0.000	0.000
115	A	144	ALA	0	-0.051	-0.040	31.441	-0.105	-0.105	0.000	0.000	0.000	0.000
116	A	145	ASP	-1	-0.856	-0.898	31.014	-9.530	-9.530	0.000	0.000	0.000	0.000
117	A	146	GLY	0	0.006	0.000	29.485	-0.377	-0.377	0.000	0.000	0.000	0.000
118	A	147	TRP	0	0.012	-0.010	23.154	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	148	PHE	0	-0.011	-0.014	29.672	0.153	0.153	0.000	0.000	0.000	0.000
120	A	149	CYS	0	0.016	0.000	31.849	-0.275	-0.275	0.000	0.000	0.000	0.000
121	A	150	ASP	-1	-0.782	-0.871	34.122	-7.504	-7.504	0.000	0.000	0.000	0.000
122	A	151	MET	0	-0.003	-0.004	37.101	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	152	GLY	0	0.029	0.030	39.776	0.120	0.120	0.000	0.000	0.000	0.000
124	A	153	LYS	1	0.847	0.905	34.048	8.658	8.658	0.000	0.000	0.000	0.000
125	A	154	LEU	0	-0.007	-0.002	35.699	-0.088	-0.088	0.000	0.000	0.000	0.000
126	A	155	GLU	-1	-0.783	-0.874	38.151	-6.701	-6.701	0.000	0.000	0.000	0.000
127	A	156	ALA	0	-0.033	-0.020	40.397	0.089	0.089	0.000	0.000	0.000	0.000
128	A	157	VAL	0	-0.087	-0.048	35.958	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	158	LEU	0	0.034	-0.004	38.530	0.006	0.006	0.000	0.000	0.000	0.000
130	A	159	ALA	0	0.002	0.010	41.092	0.092	0.092	0.000	0.000	0.000	0.000
131	A	160	LYS	1	0.814	0.921	39.851	7.622	7.622	0.000	0.000	0.000	0.000
132	A	161	PRO	0	0.006	0.000	43.476	-0.042	-0.042	0.000	0.000	0.000	0.000
133	A	162	GLU	-1	-0.831	-0.919	40.516	-7.224	-7.224	0.000	0.000	0.000	0.000
134	A	163	CYS	0	-0.067	-0.017	38.184	-0.245	-0.245	0.000	0.000	0.000	0.000
135	A	164	LYS	1	0.938	0.985	39.516	7.073	7.073	0.000	0.000	0.000	0.000
136	A	165	ILE	0	-0.017	0.003	35.660	0.032	0.032	0.000	0.000	0.000	0.000
137	A	166	MET	0	0.012	0.020	34.622	-0.120	-0.120	0.000	0.000	0.000	0.000
138	A	167	LEU	0	-0.032	-0.014	29.168	0.053	0.053	0.000	0.000	0.000	0.000
139	A	168	LEU	0	-0.002	0.006	31.093	-0.257	-0.257	0.000	0.000	0.000	0.000
140	A	169	CYS	0	-0.038	-0.009	26.569	-0.258	-0.258	0.000	0.000	0.000	0.000
141	A	170	SER	0	0.028	0.035	29.304	0.018	0.018	0.000	0.000	0.000	0.000
142	A	171	PRO	0	0.043	-0.004	26.799	0.141	0.141	0.000	0.000	0.000	0.000
143	A	172	GLN	0	0.024	0.043	24.819	-0.516	-0.516	0.000	0.000	0.000	0.000
144	A	173	ASN	0	-0.028	-0.008	20.131	-0.777	-0.777	0.000	0.000	0.000	0.000
145	A	174	PRO	0	-0.014	-0.016	19.029	0.175	0.175	0.000	0.000	0.000	0.000
146	A	175	THR	0	-0.043	-0.058	20.946	-0.165	-0.165	0.000	0.000	0.000	0.000
147	A	176	GLY	0	0.021	0.014	23.521	0.050	0.050	0.000	0.000	0.000	0.000
148	A	177	LYS	1	0.788	0.919	24.488	9.635	9.635	0.000	0.000	0.000	0.000
149	A	178	VAL	0	-0.025	-0.023	28.187	-0.112	-0.112	0.000	0.000	0.000	0.000
150	A	179	TRP	0	-0.026	-0.024	30.967	0.178	0.178	0.000	0.000	0.000	0.000
151	A	180	THR	0	0.009	-0.003	34.076	0.034	0.034	0.000	0.000	0.000	0.000
152	A	181	CYS	0	0.026	-0.007	37.394	0.013	0.013	0.000	0.000	0.000	0.000
153	A	182	ASP	-1	-0.839	-0.902	40.486	-7.303	-7.303	0.000	0.000	0.000	0.000
154	A	183	GLU	-1	-0.790	-0.892	35.421	-8.790	-8.790	0.000	0.000	0.000	0.000
155	A	184	LEU	0	-0.019	-0.006	35.703	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	185	GLU	-1	-0.850	-0.927	39.407	-6.878	-6.878	0.000	0.000	0.000	0.000
157	A	186	ILE	0	-0.045	-0.022	41.389	0.103	0.103	0.000	0.000	0.000	0.000
158	A	187	MET	0	-0.011	-0.012	35.041	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	188	ALA	0	0.011	0.014	40.274	0.013	0.013	0.000	0.000	0.000	0.000
160	A	189	ASP	-1	-0.843	-0.900	42.533	-6.414	-6.414	0.000	0.000	0.000	0.000
161	A	190	LEU	0	-0.034	-0.018	40.971	0.099	0.099	0.000	0.000	0.000	0.000
162	A	191	CYS	0	-0.067	-0.039	40.084	-0.038	-0.038	0.000	0.000	0.000	0.000
163	A	192	GLU	-1	-0.884	-0.932	42.767	-6.390	-6.390	0.000	0.000	0.000	0.000
164	A	193	ARG	1	0.771	0.870	46.271	6.675	6.675	0.000	0.000	0.000	0.000
165	A	194	HIS	0	-0.066	-0.050	44.435	0.182	0.182	0.000	0.000	0.000	0.000
166	A	195	GLY	0	-0.040	0.002	45.977	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	196	VAL	0	-0.060	-0.023	39.525	-0.094	-0.094	0.000	0.000	0.000	0.000
168	A	197	ARG	1	0.863	0.922	40.739	7.092	7.092	0.000	0.000	0.000	0.000
169	A	198	VAL	0	0.014	0.002	36.512	-0.180	-0.180	0.000	0.000	0.000	0.000
170	A	199	ILE	0	-0.024	-0.010	33.400	0.080	0.080	0.000	0.000	0.000	0.000
171	A	200	SER	0	-0.021	-0.037	33.565	-0.267	-0.267	0.000	0.000	0.000	0.000
172	A	201	ASP	-1	-0.889	-0.956	27.212	-11.360	-11.360	0.000	0.000	0.000	0.000
173	A	202	GLU	-1	-0.663	-0.834	29.657	-9.176	-9.176	0.000	0.000	0.000	0.000
174	A	203	ILE	0	-0.064	-0.032	24.434	-0.124	-0.124	0.000	0.000	0.000	0.000
175	A	204	HIS	0	-0.010	-0.018	20.727	-0.649	-0.649	0.000	0.000	0.000	0.000
176	A	205	MET	0	0.005	0.015	26.052	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	206	ASP	-1	-0.809	-0.847	27.733	-10.216	-10.216	0.000	0.000	0.000	0.000
178	A	207	MET	0	-0.078	-0.023	22.359	0.113	0.113	0.000	0.000	0.000	0.000
179	A	208	VAL	0	0.046	0.022	26.103	-0.293	-0.293	0.000	0.000	0.000	0.000
180	A	209	TRP	0	-0.056	-0.039	22.726	0.092	0.092	0.000	0.000	0.000	0.000
181	A	210	GLY	0	0.017	0.016	28.479	0.117	0.117	0.000	0.000	0.000	0.000
182	A	211	GLU	-1	-0.927	-0.971	31.429	-9.159	-9.159	0.000	0.000	0.000	0.000
183	A	212	GLN	0	-0.087	-0.044	34.540	0.186	0.186	0.000	0.000	0.000	0.000
184	A	213	PRO	0	0.007	0.008	33.976	-0.280	-0.280	0.000	0.000	0.000	0.000
185	A	214	HIS	0	0.028	-0.004	31.951	0.147	0.147	0.000	0.000	0.000	0.000
186	A	215	ILE	0	-0.004	0.001	34.081	0.142	0.142	0.000	0.000	0.000	0.000
187	A	216	PRO	0	-0.029	-0.011	35.802	-0.090	-0.090	0.000	0.000	0.000	0.000
188	A	217	TRP	0	0.083	0.024	36.428	0.213	0.213	0.000	0.000	0.000	0.000
189	A	218	SER	0	-0.010	-0.017	38.222	0.103	0.103	0.000	0.000	0.000	0.000
190	A	219	ASN	0	-0.112	-0.068	39.920	0.342	0.342	0.000	0.000	0.000	0.000
191	A	220	VAL	0	0.019	0.019	40.517	0.136	0.136	0.000	0.000	0.000	0.000
192	A	221	ALA	0	-0.058	-0.010	41.682	0.077	0.077	0.000	0.000	0.000	0.000
193	A	222	ARG	1	0.832	0.905	43.426	6.898	6.898	0.000	0.000	0.000	0.000
194	A	223	GLY	0	0.006	0.006	45.116	-0.105	-0.105	0.000	0.000	0.000	0.000
195	A	224	ASP	-1	-0.822	-0.862	43.685	-6.890	-6.890	0.000	0.000	0.000	0.000
196	A	225	TRP	0	0.035	0.011	39.794	-0.205	-0.205	0.000	0.000	0.000	0.000
197	A	226	ALA	0	0.000	-0.014	37.133	0.056	0.056	0.000	0.000	0.000	0.000
198	A	227	LEU	0	-0.049	0.002	34.381	-0.085	-0.085	0.000	0.000	0.000	0.000
199	A	228	LEU	0	0.002	0.009	31.740	0.056	0.056	0.000	0.000	0.000	0.000
200	A	229	THR	0	-0.004	-0.017	29.990	-0.166	-0.166	0.000	0.000	0.000	0.000
201	A	230	SER	0	0.009	-0.012	27.173	-0.076	-0.076	0.000	0.000	0.000	0.000
202	A	231	GLY	0	0.074	0.040	28.050	-0.126	-0.126	0.000	0.000	0.000	0.000
203	A	232	SER	0	-0.073	-0.056	23.495	-0.482	-0.482	0.000	0.000	0.000	0.000
204	A	233	LYS	1	0.910	0.956	19.646	13.884	13.884	0.000	0.000	0.000	0.000
205	A	234	SER	0	-0.014	-0.033	22.505	-0.550	-0.550	0.000	0.000	0.000	0.000
206	A	235	PHE	0	0.003	-0.017	24.616	-0.179	-0.179	0.000	0.000	0.000	0.000
207	A	236	ASN	0	-0.006	-0.005	17.499	-0.166	-0.166	0.000	0.000	0.000	0.000
208	A	237	ILE	0	0.013	0.018	21.356	-0.256	-0.256	0.000	0.000	0.000	0.000
209	A	238	PRO	0	0.026	0.004	19.330	0.520	0.520	0.000	0.000	0.000	0.000
210	A	239	ALA	0	-0.010	-0.009	20.231	0.314	0.314	0.000	0.000	0.000	0.000
211	A	240	LEU	0	-0.010	0.008	22.183	0.323	0.323	0.000	0.000	0.000	0.000
212	A	241	THR	0	-0.095	-0.041	25.023	0.713	0.713	0.000	0.000	0.000	0.000
213	A	242	GLY	0	0.001	0.004	26.559	0.154	0.154	0.000	0.000	0.000	0.000
214	A	243	ALA	0	-0.051	-0.020	28.531	-0.405	-0.405	0.000	0.000	0.000	0.000
215	A	244	TYR	0	0.003	-0.024	30.651	0.345	0.345	0.000	0.000	0.000	0.000
216	A	245	GLY	0	0.055	0.021	33.387	-0.273	-0.273	0.000	0.000	0.000	0.000
217	A	246	ILE	0	-0.025	0.009	35.994	0.181	0.181	0.000	0.000	0.000	0.000
218	A	247	ILE	0	0.011	0.010	38.031	-0.154	-0.154	0.000	0.000	0.000	0.000
219	A	248	GLU	-1	-0.816	-0.893	40.968	-6.725	-6.725	0.000	0.000	0.000	0.000
220	A	249	ASN	0	0.001	-0.033	44.377	0.109	0.109	0.000	0.000	0.000	0.000
221	A	250	SER	0	-0.015	-0.019	46.539	-0.127	-0.127	0.000	0.000	0.000	0.000
222	A	251	SER	0	0.008	0.012	47.252	-0.046	-0.046	0.000	0.000	0.000	0.000
223	A	252	SER	0	0.035	0.007	43.111	-0.048	-0.048	0.000	0.000	0.000	0.000
224	A	253	ARG	1	0.825	0.932	42.711	6.824	6.824	0.000	0.000	0.000	0.000
225	A	254	ASP	-1	-0.886	-0.960	43.249	-6.793	-6.793	0.000	0.000	0.000	0.000
226	A	255	ALA	0	-0.006	0.013	44.482	-0.039	-0.039	0.000	0.000	0.000	0.000
227	A	256	TYR	0	0.024	0.000	35.782	-0.189	-0.189	0.000	0.000	0.000	0.000
228	A	257	LEU	0	-0.011	-0.012	40.343	-0.148	-0.148	0.000	0.000	0.000	0.000
229	A	258	SER	0	-0.128	-0.068	42.098	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	259	ALA	0	0.044	0.022	39.305	0.014	0.014	0.000	0.000	0.000	0.000
231	A	260	LEU	0	0.002	0.011	35.465	-0.072	-0.072	0.000	0.000	0.000	0.000
232	A	261	LYS	1	0.904	0.933	38.636	6.888	6.888	0.000	0.000	0.000	0.000
233	A	262	GLY	0	-0.099	-0.051	41.369	0.058	0.058	0.000	0.000	0.000	0.000
234	A	263	ARG	1	0.738	0.828	36.930	8.247	8.247	0.000	0.000	0.000	0.000
235	A	264	ASP	-1	-0.739	-0.826	35.812	-8.637	-8.637	0.000	0.000	0.000	0.000
236	A	265	GLY	0	-0.018	0.005	36.822	-0.160	-0.160	0.000	0.000	0.000	0.000
237	A	266	LEU	0	-0.025	-0.014	32.687	-0.169	-0.169	0.000	0.000	0.000	0.000
238	A	267	SER	0	-0.018	-0.007	35.719	-0.137	-0.137	0.000	0.000	0.000	0.000
239	A	268	SER	0	-0.003	-0.007	37.063	0.185	0.185	0.000	0.000	0.000	0.000
240	A	269	PRO	0	-0.008	0.007	34.590	-0.232	-0.232	0.000	0.000	0.000	0.000
241	A	270	SER	0	0.028	0.006	29.771	0.212	0.212	0.000	0.000	0.000	0.000
242	A	271	VAL	0	0.018	-0.001	32.676	-0.086	-0.086	0.000	0.000	0.000	0.000
243	A	272	LEU	0	0.027	0.018	29.571	0.085	0.085	0.000	0.000	0.000	0.000
244	A	273	ALA	0	0.054	0.036	29.649	-0.110	-0.110	0.000	0.000	0.000	0.000
245	A	274	LEU	0	-0.032	0.000	30.823	0.017	0.017	0.000	0.000	0.000	0.000
246	A	275	THR	0	0.000	-0.015	33.233	0.155	0.155	0.000	0.000	0.000	0.000
247	A	276	ALA	0	0.012	0.001	29.148	0.046	0.046	0.000	0.000	0.000	0.000
248	A	277	HIS	0	-0.013	-0.009	29.475	-0.173	-0.173	0.000	0.000	0.000	0.000
249	A	278	ILE	0	0.014	0.014	32.756	0.069	0.069	0.000	0.000	0.000	0.000
250	A	279	ALA	0	0.030	0.013	32.662	0.080	0.080	0.000	0.000	0.000	0.000
251	A	280	ALA	0	-0.038	-0.029	30.416	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	281	TYR	0	-0.008	-0.003	30.963	0.023	0.023	0.000	0.000	0.000	0.000
253	A	282	GLN	0	0.028	0.025	35.098	0.245	0.245	0.000	0.000	0.000	0.000
254	A	283	GLN	0	-0.053	-0.032	34.915	0.124	0.124	0.000	0.000	0.000	0.000
255	A	284	GLY	0	0.012	0.005	31.627	-0.104	-0.104	0.000	0.000	0.000	0.000
256	A	285	ALA	0	0.031	0.018	31.147	-0.322	-0.322	0.000	0.000	0.000	0.000
257	A	286	PRO	0	0.046	0.017	31.987	-0.215	-0.215	0.000	0.000	0.000	0.000
258	A	287	TRP	0	-0.014	0.001	23.305	-0.040	-0.040	0.000	0.000	0.000	0.000
259	A	288	LEU	0	0.011	0.006	26.544	-0.434	-0.434	0.000	0.000	0.000	0.000
260	A	289	ASP	-1	-0.841	-0.908	27.853	-10.099	-10.099	0.000	0.000	0.000	0.000
261	A	290	ALA	0	-0.032	-0.017	28.100	-0.144	-0.144	0.000	0.000	0.000	0.000
262	A	291	LEU	0	-0.026	-0.009	21.287	-0.414	-0.414	0.000	0.000	0.000	0.000
263	A	292	ARG	1	0.797	0.861	24.118	9.864	9.864	0.000	0.000	0.000	0.000
264	A	293	ILE	0	0.014	0.019	25.817	-0.158	-0.158	0.000	0.000	0.000	0.000
265	A	294	TYR	0	0.006	0.015	18.805	-0.733	-0.733	0.000	0.000	0.000	0.000
266	A	295	LEU	0	-0.015	-0.012	19.542	-0.732	-0.732	0.000	0.000	0.000	0.000
267	A	296	LYS	1	0.952	0.980	21.598	10.110	10.110	0.000	0.000	0.000	0.000
268	A	297	ASP	-1	-0.858	-0.920	23.866	-12.058	-12.058	0.000	0.000	0.000	0.000
269	A	298	ASN	0	-0.075	-0.041	17.386	0.167	0.167	0.000	0.000	0.000	0.000
270	A	299	LEU	0	-0.011	-0.012	18.748	-0.703	-0.703	0.000	0.000	0.000	0.000
271	A	300	THR	0	-0.006	-0.010	20.748	0.114	0.114	0.000	0.000	0.000	0.000
272	A	301	TYR	0	0.010	0.002	16.533	0.219	0.219	0.000	0.000	0.000	0.000
273	A	302	ILE	0	-0.035	-0.023	16.055	-0.452	-0.452	0.000	0.000	0.000	0.000
274	A	303	ALA	0	0.032	0.021	18.816	-0.099	-0.099	0.000	0.000	0.000	0.000
275	A	304	ASP	-1	-0.902	-0.947	22.167	-12.211	-12.211	0.000	0.000	0.000	0.000
276	A	305	LYS	1	0.850	0.918	18.438	14.829	14.829	0.000	0.000	0.000	0.000
277	A	306	MET	0	-0.022	-0.006	16.721	-0.409	-0.409	0.000	0.000	0.000	0.000
278	A	307	ASN	0	0.050	0.021	20.128	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	308	ALA	0	-0.016	0.001	23.568	0.436	0.436	0.000	0.000	0.000	0.000
280	A	309	ALA	0	-0.094	-0.037	20.341	0.216	0.216	0.000	0.000	0.000	0.000
281	A	310	PHE	0	-0.007	-0.020	17.716	-0.146	-0.146	0.000	0.000	0.000	0.000
282	A	311	PRO	0	0.047	0.021	23.316	0.099	0.099	0.000	0.000	0.000	0.000
283	A	312	GLU	-1	-0.861	-0.888	23.883	-11.983	-11.983	0.000	0.000	0.000	0.000
284	A	313	LEU	0	-0.041	-0.022	20.335	-0.144	-0.144	0.000	0.000	0.000	0.000
285	A	314	ASN	0	0.004	0.005	25.014	-0.203	-0.203	0.000	0.000	0.000	0.000
286	A	315	TRP	0	-0.058	-0.050	20.041	-0.029	-0.029	0.000	0.000	0.000	0.000
287	A	316	GLN	0	0.036	0.015	24.204	-0.342	-0.342	0.000	0.000	0.000	0.000
288	A	317	ILE	0	-0.030	-0.011	23.070	-0.417	-0.417	0.000	0.000	0.000	0.000
289	A	318	PRO	0	-0.006	0.012	21.658	0.449	0.449	0.000	0.000	0.000	0.000
290	A	319	GLN	0	0.056	0.020	24.840	-0.046	-0.046	0.000	0.000	0.000	0.000
291	A	320	SER	0	-0.011	-0.017	25.775	0.216	0.216	0.000	0.000	0.000	0.000
292	A	321	THR	0	0.017	0.013	20.333	-0.558	-0.558	0.000	0.000	0.000	0.000
293	A	322	TYR	0	-0.018	-0.022	16.910	0.400	0.400	0.000	0.000	0.000	0.000
294	A	323	LEU	0	-0.044	-0.026	15.169	-1.315	-1.315	0.000	0.000	0.000	0.000
295	A	324	ALA	0	0.047	0.022	15.897	0.915	0.915	0.000	0.000	0.000	0.000
296	A	325	TRP	0	-0.008	0.010	16.160	-1.492	-1.492	0.000	0.000	0.000	0.000
297	A	326	LEU	0	-0.008	0.005	14.838	0.712	0.712	0.000	0.000	0.000	0.000
298	A	327	ASP	-1	-0.762	-0.850	17.761	-12.666	-12.666	0.000	0.000	0.000	0.000
299	A	328	LEU	0	0.010	-0.007	14.685	0.095	0.095	0.000	0.000	0.000	0.000
300	A	329	ARG	1	0.895	0.929	19.267	12.080	12.080	0.000	0.000	0.000	0.000
301	A	330	PRO	0	-0.015	-0.006	22.025	0.224	0.224	0.000	0.000	0.000	0.000
302	A	331	LEU	0	-0.018	-0.005	18.584	0.206	0.206	0.000	0.000	0.000	0.000
303	A	332	ASN	0	-0.087	-0.042	22.299	0.209	0.209	0.000	0.000	0.000	0.000
304	A	333	ILE	0	0.008	0.029	15.337	-0.072	-0.072	0.000	0.000	0.000	0.000
305	A	334	ASP	-1	-0.796	-0.897	16.389	-15.398	-15.398	0.000	0.000	0.000	0.000
306	A	335	ASP	-1	-0.784	-0.906	14.321	-16.579	-16.579	0.000	0.000	0.000	0.000
307	A	336	ASN	0	-0.040	-0.024	12.477	-0.704	-0.704	0.000	0.000	0.000	0.000
308	A	337	ALA	0	0.007	0.001	11.843	-1.431	-1.431	0.000	0.000	0.000	0.000
309	A	338	LEU	0	0.040	0.031	10.597	-1.350	-1.350	0.000	0.000	0.000	0.000
310	A	339	GLN	0	-0.006	-0.025	6.154	-0.660	-0.660	0.000	0.000	0.000	0.000
311	A	340	LYS	1	0.824	0.890	7.197	18.755	18.755	0.000	0.000	0.000	0.000
312	A	341	ALA	0	0.040	0.031	7.813	-2.361	-2.361	0.000	0.000	0.000	0.000
313	A	342	LEU	0	-0.006	-0.007	6.082	-2.142	-2.142	0.000	0.000	0.000	0.000
316	A	345	GLN	0	-0.038	-0.016	6.347	-0.104	-0.104	0.000	0.000	0.000	0.000
317	A	346	GLU	-1	-0.829	-0.913	6.964	-27.835	-27.835	0.000	0.000	0.000	0.000
322	A	351	MET	0	0.001	0.014	7.832	-0.841	-0.841	0.000	0.000	0.000	0.000
323	A	352	PRO	0	0.035	0.034	8.888	1.220	1.220	0.000	0.000	0.000	0.000
324	A	353	GLY	0	0.065	0.019	11.780	0.373	0.373	0.000	0.000	0.000	0.000
325	A	354	TYR	0	0.011	0.005	12.038	0.229	0.229	0.000	0.000	0.000	0.000
326	A	355	THR	0	-0.093	-0.060	12.633	0.524	0.524	0.000	0.000	0.000	0.000
327	A	356	TYR	0	-0.035	-0.015	15.433	-0.163	-0.163	0.000	0.000	0.000	0.000
328	A	357	GLY	0	0.036	0.026	19.053	0.693	0.693	0.000	0.000	0.000	0.000
329	A	358	GLU	-1	-0.896	-0.964	20.327	-12.339	-12.339	0.000	0.000	0.000	0.000
330	A	359	GLU	-1	-0.863	-0.919	22.541	-11.310	-11.310	0.000	0.000	0.000	0.000
331	A	360	GLY	0	-0.024	-0.014	18.933	-0.098	-0.098	0.000	0.000	0.000	0.000
332	A	361	ARG	1	0.875	0.946	16.695	13.753	13.753	0.000	0.000	0.000	0.000
333	A	362	GLY	0	0.013	-0.006	17.925	0.578	0.578	0.000	0.000	0.000	0.000
334	A	363	PHE	0	-0.020	-0.009	17.341	0.210	0.210	0.000	0.000	0.000	0.000
335	A	364	VAL	0	-0.029	-0.015	12.040	-0.978	-0.978	0.000	0.000	0.000	0.000
336	A	365	ARG	1	0.855	0.927	12.887	21.002	21.002	0.000	0.000	0.000	0.000
337	A	366	LEU	0	-0.015	-0.004	10.728	-1.929	-1.929	0.000	0.000	0.000	0.000
338	A	367	ASN	0	-0.055	-0.043	11.544	2.307	2.307	0.000	0.000	0.000	0.000
339	A	368	ALA	0	0.053	0.017	12.488	-1.541	-1.541	0.000	0.000	0.000	0.000
340	A	369	GLY	0	0.036	0.027	15.168	0.835	0.835	0.000	0.000	0.000	0.000
341	A	370	CYS	0	-0.046	-0.024	13.056	-1.145	-1.145	0.000	0.000	0.000	0.000
342	A	371	PRO	0	0.059	0.017	14.095	0.935	0.935	0.000	0.000	0.000	0.000
343	A	372	ARG	1	0.933	0.961	14.583	13.572	13.572	0.000	0.000	0.000	0.000
344	A	373	SER	0	0.036	0.026	14.491	-0.855	-0.855	0.000	0.000	0.000	0.000
345	A	374	LYS	1	0.775	0.881	8.338	29.243	29.243	0.000	0.000	0.000	0.000
346	A	375	LEU	0	0.053	0.016	10.634	-1.940	-1.940	0.000	0.000	0.000	0.000
347	A	376	GLU	-1	-0.926	-0.966	12.747	-18.645	-18.645	0.000	0.000	0.000	0.000
348	A	377	LYS	1	0.940	0.964	8.276	31.345	31.345	0.000	0.000	0.000	0.000
349	A	378	GLY	0	0.027	0.014	8.528	-2.164	-2.164	0.000	0.000	0.000	0.000
350	A	379	VAL	0	0.015	-0.009	9.568	0.091	0.091	0.000	0.000	0.000	0.000
351	A	380	ALA	0	-0.015	0.002	11.897	0.690	0.690	0.000	0.000	0.000	0.000
352	A	381	GLY	0	0.022	0.013	9.085	0.484	0.484	0.000	0.000	0.000	0.000
353	A	382	LEU	0	0.028	-0.001	10.143	0.410	0.410	0.000	0.000	0.000	0.000
354	A	383	ILE	0	-0.017	-0.007	11.983	1.189	1.189	0.000	0.000	0.000	0.000
355	A	384	ASN	0	-0.055	-0.031	11.943	2.161	2.161	0.000	0.000	0.000	0.000
356	A	385	ALA	0	-0.011	-0.005	10.017	0.594	0.594	0.000	0.000	0.000	0.000
357	A	386	ILE	0	0.020	0.001	12.116	0.862	0.862	0.000	0.000	0.000	0.000
358	A	387	ARG	1	0.877	0.938	15.242	15.854	15.854	0.000	0.000	0.000	0.000
359	A	388	ALA	0	-0.047	-0.010	13.996	0.718	0.718	0.000	0.000	0.000	0.000
360	A	389	VAL	0	-0.106	-0.052	14.449	0.153	0.153	0.000	0.000	0.000	0.000
361	A	390	ARG	0	-0.096	-0.058	17.231	0.311	0.311	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:LEU)