FMO DATABASE

FMODB ID: N6Y4Q

Calculation Name: 1PPR-M-Xray549

Preferred Name:

Target Type:

Ligand Name: chlorophyll a | digalactosyl diacyl glycerol (dgdg) | peridinin

Ligand 3-letter code: CLA | DGD | PID

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1PPR

Chain ID: M

ChEMBL ID:

UniProt ID: P80484

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3861265.551848
FMO2-HF: Nuclear repulsion	3746711.943535
FMO2-HF: Total energy	-114553.608313
FMO2-MP2: Total energy	-114885.67843

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(M:1:ASP)

Summations of interaction energy for fragment #1(M:1:ASP)

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.
-117.493	-117.375	33.423	-17.887	-15.654	0.061

Interaction energy analysis for fragmet #1(M:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : 0.012

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	M	3	ILE	0	0.036	0.027	3.405	-0.535	1.752	0.061	-1.023	-1.324	0.003
4	M	4	GLY	0	0.028	0.006	2.533	-5.548	-2.920	1.069	-1.466	-2.232	0.017
5	M	5	ASP	-1	-0.890	-0.948	2.001	-62.246	-56.946	5.008	-5.685	-4.624	-0.075
6	M	6	ALA	0	0.007	0.005	4.532	1.882	2.006	-0.001	-0.022	-0.100	0.000
90	M	90	ALA	0	-0.007	-0.008	5.116	0.910	0.932	-0.001	-0.001	-0.020	0.000
94	M	94	ARG	1	0.845	0.888	1.721	-67.728	-77.971	27.287	-9.690	-7.354	0.116
7	M	7	ALA	0	0.020	0.016	6.905	-0.083	-0.083	0.000	0.000	0.000	0.000
8	M	8	LYS	1	0.843	0.913	7.879	1.643	1.643	0.000	0.000	0.000	0.000
9	M	9	LYS	1	0.859	0.911	7.371	5.811	5.811	0.000	0.000	0.000	0.000
10	M	10	LEU	0	0.039	0.030	11.571	0.076	0.076	0.000	0.000	0.000	0.000
11	M	11	GLY	0	0.022	0.036	12.388	0.014	0.014	0.000	0.000	0.000	0.000
12	M	12	ASP	-1	-0.850	-0.900	13.504	-1.410	-1.410	0.000	0.000	0.000	0.000
13	M	13	ALA	0	-0.012	0.016	15.907	0.003	0.003	0.000	0.000	0.000	0.000
14	M	14	SER	0	0.007	-0.028	15.874	0.102	0.102	0.000	0.000	0.000	0.000
15	M	15	TYR	0	-0.036	-0.050	17.180	-0.065	-0.065	0.000	0.000	0.000	0.000
16	M	16	ALA	0	-0.046	-0.024	19.048	-0.019	-0.019	0.000	0.000	0.000	0.000
17	M	17	PHE	0	0.086	0.031	21.046	0.018	0.018	0.000	0.000	0.000	0.000
18	M	18	ALA	0	0.019	0.009	19.442	0.024	0.024	0.000	0.000	0.000	0.000
19	M	19	LYS	1	0.906	0.965	21.566	-0.171	-0.171	0.000	0.000	0.000	0.000
20	M	20	GLU	0	-0.070	-0.055	24.261	-0.022	-0.022	0.000	0.000	0.000	0.000
21	M	21	VAL	0	0.010	0.021	24.342	-0.030	-0.030	0.000	0.000	0.000	0.000
22	M	22	ASP	-1	-0.849	-0.928	26.643	0.578	0.578	0.000	0.000	0.000	0.000
23	M	23	TRP	0	-0.036	-0.044	21.105	0.105	0.105	0.000	0.000	0.000	0.000
24	M	24	ASN	0	-0.034	-0.016	27.039	0.087	0.087	0.000	0.000	0.000	0.000
25	M	25	ASN	0	0.003	0.017	30.299	-0.023	-0.023	0.000	0.000	0.000	0.000
26	M	26	GLY	0	0.039	0.010	31.385	0.049	0.049	0.000	0.000	0.000	0.000
27	M	27	ILE	0	-0.027	-0.012	31.752	0.008	0.008	0.000	0.000	0.000	0.000
28	M	28	PHE	0	-0.025	-0.021	28.107	0.014	0.014	0.000	0.000	0.000	0.000
29	M	29	LEU	0	-0.040	0.005	29.631	0.062	0.062	0.000	0.000	0.000	0.000
30	M	30	GLN	0	-0.056	-0.043	32.147	-0.029	-0.029	0.000	0.000	0.000	0.000
31	M	31	ALA	0	0.028	0.017	31.911	0.053	0.053	0.000	0.000	0.000	0.000
32	M	32	PRO	0	0.023	0.026	29.660	-0.041	-0.041	0.000	0.000	0.000	0.000
33	M	33	GLY	0	0.037	-0.006	32.114	-0.024	-0.024	0.000	0.000	0.000	0.000
34	M	34	LYS	1	0.910	0.966	35.773	-0.489	-0.489	0.000	0.000	0.000	0.000
35	M	35	LEU	0	0.073	0.035	35.740	0.026	0.026	0.000	0.000	0.000	0.000
36	M	36	GLN	0	-0.035	-0.029	36.033	-0.062	-0.062	0.000	0.000	0.000	0.000
37	M	37	PRO	0	0.047	0.036	35.875	0.040	0.040	0.000	0.000	0.000	0.000
38	M	38	LEU	0	0.076	0.030	35.246	0.046	0.046	0.000	0.000	0.000	0.000
39	M	39	GLU	-1	-0.879	-0.911	34.541	0.670	0.670	0.000	0.000	0.000	0.000
40	M	40	ALA	0	0.013	-0.006	31.431	0.051	0.051	0.000	0.000	0.000	0.000
41	M	41	LEU	0	0.022	0.016	30.458	0.076	0.076	0.000	0.000	0.000	0.000
42	M	42	LYS	1	0.855	0.909	30.709	-0.624	-0.624	0.000	0.000	0.000	0.000
43	M	43	ALA	0	0.018	0.010	27.341	0.054	0.054	0.000	0.000	0.000	0.000
44	M	44	ILE	0	-0.006	-0.013	26.116	0.116	0.116	0.000	0.000	0.000	0.000
45	M	45	ASP	-1	-0.818	-0.895	26.145	1.165	1.165	0.000	0.000	0.000	0.000
46	M	46	LYS	1	0.843	0.921	24.446	-1.006	-1.006	0.000	0.000	0.000	0.000
47	M	47	MET	0	-0.024	-0.010	21.857	0.144	0.144	0.000	0.000	0.000	0.000
48	M	48	ILE	0	-0.022	0.006	21.571	0.189	0.189	0.000	0.000	0.000	0.000
49	M	49	VAL	0	-0.007	-0.005	22.844	0.100	0.100	0.000	0.000	0.000	0.000
50	M	50	MET	0	-0.016	-0.003	15.759	0.042	0.042	0.000	0.000	0.000	0.000
51	M	51	GLY	0	-0.019	-0.019	18.220	0.270	0.270	0.000	0.000	0.000	0.000
52	M	52	ALA	0	-0.015	-0.009	18.952	0.117	0.117	0.000	0.000	0.000	0.000
53	M	53	ALA	0	-0.024	-0.005	18.787	-0.033	-0.033	0.000	0.000	0.000	0.000
54	M	54	ALA	0	0.013	0.014	14.107	0.127	0.127	0.000	0.000	0.000	0.000
55	M	55	ASP	-1	-0.813	-0.903	11.467	4.541	4.541	0.000	0.000	0.000	0.000
56	M	56	PRO	0	0.027	-0.001	13.365	0.361	0.361	0.000	0.000	0.000	0.000
57	M	57	LYS	1	0.923	0.960	11.880	-3.831	-3.831	0.000	0.000	0.000	0.000
58	M	58	LEU	0	-0.024	-0.009	6.896	0.690	0.690	0.000	0.000	0.000	0.000
59	M	59	LEU	0	0.010	0.007	10.439	0.169	0.169	0.000	0.000	0.000	0.000
60	M	60	LYS	1	0.824	0.935	13.775	-2.577	-2.577	0.000	0.000	0.000	0.000
61	M	61	ALA	0	0.061	0.025	9.780	-0.194	-0.194	0.000	0.000	0.000	0.000
62	M	62	ALA	0	-0.006	-0.001	11.564	0.013	0.013	0.000	0.000	0.000	0.000
63	M	63	ALA	0	0.001	0.020	12.518	-0.481	-0.481	0.000	0.000	0.000	0.000
64	M	64	GLU	-1	-0.924	-0.979	13.808	2.949	2.949	0.000	0.000	0.000	0.000
65	M	65	ALA	0	-0.045	-0.022	11.404	-0.427	-0.427	0.000	0.000	0.000	0.000
66	M	66	HIS	0	-0.013	-0.026	13.475	-0.674	-0.674	0.000	0.000	0.000	0.000
67	M	67	HIS	1	0.839	0.898	16.739	-1.867	-1.867	0.000	0.000	0.000	0.000
68	M	68	LYS	1	0.846	0.910	13.969	-1.787	-1.787	0.000	0.000	0.000	0.000
69	M	69	ALA	0	-0.013	-0.005	15.916	-0.262	-0.262	0.000	0.000	0.000	0.000
70	M	70	ILE	0	0.011	0.007	17.677	-0.235	-0.235	0.000	0.000	0.000	0.000
71	M	71	GLY	0	-0.024	-0.004	20.511	-0.155	-0.155	0.000	0.000	0.000	0.000
72	M	72	SER	0	-0.069	-0.065	18.246	-0.130	-0.130	0.000	0.000	0.000	0.000
73	M	73	ILE	0	-0.054	-0.006	21.432	-0.063	-0.063	0.000	0.000	0.000	0.000
74	M	74	SER	0	-0.037	-0.016	23.638	-0.118	-0.118	0.000	0.000	0.000	0.000
75	M	75	GLY	0	0.036	0.014	26.229	0.020	0.020	0.000	0.000	0.000	0.000
76	M	76	PRO	0	-0.007	-0.007	28.872	0.043	0.043	0.000	0.000	0.000	0.000
77	M	77	ASN	0	0.011	0.002	27.548	-0.004	-0.004	0.000	0.000	0.000	0.000
78	M	78	GLY	0	0.000	0.010	26.787	0.060	0.060	0.000	0.000	0.000	0.000
79	M	79	VAL	0	0.001	0.002	21.398	0.099	0.099	0.000	0.000	0.000	0.000
80	M	80	THR	0	0.026	0.019	17.546	-0.024	-0.024	0.000	0.000	0.000	0.000
81	M	81	SER	0	0.023	-0.007	17.127	-0.164	-0.164	0.000	0.000	0.000	0.000
82	M	82	ARG	1	0.755	0.836	12.519	0.355	0.355	0.000	0.000	0.000	0.000
83	M	83	ALA	0	0.029	0.008	12.973	0.099	0.099	0.000	0.000	0.000	0.000
84	M	84	ASP	-1	-0.771	-0.828	12.065	2.055	2.055	0.000	0.000	0.000	0.000
85	M	85	TRP	0	0.016	0.008	13.328	0.615	0.615	0.000	0.000	0.000	0.000
86	M	86	ASP	-1	-0.750	-0.856	9.705	0.882	0.882	0.000	0.000	0.000	0.000
87	M	87	ASN	0	-0.022	-0.012	8.516	2.366	2.366	0.000	0.000	0.000	0.000
88	M	88	VAL	0	0.034	0.020	9.184	1.610	1.610	0.000	0.000	0.000	0.000
89	M	89	ASN	0	-0.020	-0.010	10.803	0.644	0.644	0.000	0.000	0.000	0.000
91	M	91	ALA	0	-0.054	-0.026	6.263	3.847	3.847	0.000	0.000	0.000	0.000
92	M	92	LEU	0	0.044	0.014	8.236	0.249	0.249	0.000	0.000	0.000	0.000
93	M	93	GLY	0	0.026	0.006	8.142	-0.437	-0.437	0.000	0.000	0.000	0.000
95	M	95	VAL	0	0.011	0.019	6.781	-1.401	-1.401	0.000	0.000	0.000	0.000
96	M	96	ILE	0	-0.021	0.000	10.499	-0.823	-0.823	0.000	0.000	0.000	0.000
97	M	97	ALA	0	0.011	0.007	7.898	-0.651	-0.651	0.000	0.000	0.000	0.000
98	M	98	SER	0	-0.060	-0.046	10.013	-0.823	-0.823	0.000	0.000	0.000	0.000
99	M	99	VAL	0	0.031	0.021	11.455	-0.572	-0.572	0.000	0.000	0.000	0.000
100	M	100	PRO	0	0.025	0.023	14.685	0.068	0.068	0.000	0.000	0.000	0.000
101	M	101	GLU	-1	-0.797	-0.904	17.086	1.257	1.257	0.000	0.000	0.000	0.000
102	M	102	ASN	0	0.010	-0.006	18.280	0.033	0.033	0.000	0.000	0.000	0.000
103	M	103	MET	0	0.010	0.013	19.268	-0.018	-0.018	0.000	0.000	0.000	0.000
104	M	104	VAL	0	0.020	0.009	15.814	0.015	0.015	0.000	0.000	0.000	0.000
105	M	105	MET	0	-0.021	-0.008	19.138	-0.060	-0.060	0.000	0.000	0.000	0.000
106	M	106	ASP	-1	-0.803	-0.885	22.247	1.062	1.062	0.000	0.000	0.000	0.000
107	M	107	VAL	0	-0.006	0.014	21.023	-0.098	-0.098	0.000	0.000	0.000	0.000
108	M	108	TYR	0	-0.017	0.003	21.846	-0.070	-0.070	0.000	0.000	0.000	0.000
109	M	109	ASP	-1	-0.862	-0.934	23.650	0.853	0.853	0.000	0.000	0.000	0.000
110	M	110	SER	0	-0.114	-0.082	26.237	-0.077	-0.077	0.000	0.000	0.000	0.000
111	M	111	VAL	0	0.039	0.004	24.447	-0.067	-0.067	0.000	0.000	0.000	0.000
112	M	112	SER	0	-0.028	-0.019	26.848	-0.084	-0.084	0.000	0.000	0.000	0.000
113	M	113	LYS	1	0.909	0.955	29.066	-0.751	-0.751	0.000	0.000	0.000	0.000
114	M	114	ILE	0	-0.043	-0.012	29.271	-0.053	-0.053	0.000	0.000	0.000	0.000
115	M	115	THR	0	-0.042	-0.015	29.292	0.001	0.001	0.000	0.000	0.000	0.000
116	M	116	ASP	-1	-0.812	-0.886	31.833	0.442	0.442	0.000	0.000	0.000	0.000
117	M	117	PRO	0	0.014	-0.015	33.247	0.015	0.015	0.000	0.000	0.000	0.000
118	M	118	LYS	1	0.828	0.896	33.758	-0.447	-0.447	0.000	0.000	0.000	0.000
119	M	119	VAL	0	0.005	0.018	29.887	-0.018	-0.018	0.000	0.000	0.000	0.000
120	M	120	PRO	0	0.012	-0.001	28.441	0.001	0.001	0.000	0.000	0.000	0.000
121	M	121	ALA	0	0.001	0.004	29.966	-0.018	-0.018	0.000	0.000	0.000	0.000
122	M	122	TYR	0	0.007	0.004	32.906	-0.031	-0.031	0.000	0.000	0.000	0.000
123	M	123	MET	0	0.015	0.013	28.345	-0.002	-0.002	0.000	0.000	0.000	0.000
124	M	124	LYS	1	0.833	0.904	29.054	-0.334	-0.334	0.000	0.000	0.000	0.000
125	M	125	SER	0	-0.092	-0.060	30.155	-0.045	-0.045	0.000	0.000	0.000	0.000
126	M	126	LEU	0	-0.013	0.004	31.115	-0.031	-0.031	0.000	0.000	0.000	0.000
127	M	127	VAL	0	-0.034	-0.002	27.017	0.008	0.008	0.000	0.000	0.000	0.000
128	M	128	ASN	0	0.006	0.003	28.393	-0.034	-0.034	0.000	0.000	0.000	0.000
129	M	129	GLY	0	0.034	0.003	28.107	0.029	0.029	0.000	0.000	0.000	0.000
130	M	130	ALA	0	0.085	0.038	28.170	0.029	0.029	0.000	0.000	0.000	0.000
131	M	131	ASP	-1	-0.829	-0.903	24.505	0.100	0.100	0.000	0.000	0.000	0.000
132	M	132	ALA	0	-0.010	-0.006	23.363	0.060	0.060	0.000	0.000	0.000	0.000
133	M	133	GLU	-1	-0.872	-0.910	23.655	0.274	0.274	0.000	0.000	0.000	0.000
134	M	134	LYS	1	0.907	0.961	20.984	-0.006	-0.006	0.000	0.000	0.000	0.000
135	M	135	ALA	0	-0.012	-0.013	19.374	-0.001	-0.001	0.000	0.000	0.000	0.000
136	M	136	TYR	0	-0.012	0.001	18.753	0.180	0.180	0.000	0.000	0.000	0.000
137	M	137	GLU	-1	-0.905	-0.959	19.749	0.122	0.122	0.000	0.000	0.000	0.000
138	M	138	GLY	0	0.018	0.001	16.611	-0.051	-0.051	0.000	0.000	0.000	0.000
139	M	139	PHE	0	-0.029	-0.019	15.093	0.128	0.128	0.000	0.000	0.000	0.000
140	M	140	LEU	0	0.001	-0.001	15.474	0.210	0.210	0.000	0.000	0.000	0.000
141	M	141	ALA	0	0.012	0.023	14.786	-0.023	-0.023	0.000	0.000	0.000	0.000
142	M	142	PHE	0	-0.022	-0.016	7.863	-0.078	-0.078	0.000	0.000	0.000	0.000
143	M	143	LYS	1	0.859	0.913	11.155	-0.265	-0.265	0.000	0.000	0.000	0.000
144	M	144	ASP	-1	-0.868	-0.931	13.155	0.745	0.745	0.000	0.000	0.000	0.000
145	M	145	VAL	0	-0.009	-0.008	7.378	-0.033	-0.033	0.000	0.000	0.000	0.000
146	M	146	VAL	0	-0.007	-0.004	8.301	0.629	0.629	0.000	0.000	0.000	0.000
147	M	147	LYS	1	0.833	0.909	9.414	-1.209	-1.209	0.000	0.000	0.000	0.000
148	M	148	LYS	1	0.849	0.925	10.019	-0.742	-0.742	0.000	0.000	0.000	0.000
149	M	149	SER	0	-0.016	-0.001	6.940	0.039	0.039	0.000	0.000	0.000	0.000
150	M	150	GLN	0	-0.073	-0.018	8.884	0.486	0.486	0.000	0.000	0.000	0.000
151	M	151	VAL	0	-0.017	0.010	11.668	-0.585	-0.585	0.000	0.000	0.000	0.000
152	M	152	THR	0	-0.010	-0.021	13.961	-0.105	-0.105	0.000	0.000	0.000	0.000
153	M	153	SER	0	-0.037	-0.022	17.282	-0.195	-0.195	0.000	0.000	0.000	0.000
154	M	154	ALA	0	0.044	0.019	17.378	0.241	0.241	0.000	0.000	0.000	0.000
155	M	155	ALA	0	-0.007	0.010	17.391	-0.166	-0.166	0.000	0.000	0.000	0.000
156	M	156	GLY	0	0.001	0.002	19.305	-0.097	-0.097	0.000	0.000	0.000	0.000
157	M	157	PRO	0	-0.019	-0.019	22.290	0.126	0.126	0.000	0.000	0.000	0.000
158	M	158	ALA	0	0.006	0.004	24.247	0.024	0.024	0.000	0.000	0.000	0.000
159	M	159	THR	0	-0.037	-0.017	25.115	-0.100	-0.100	0.000	0.000	0.000	0.000
160	M	160	VAL	0	0.008	0.001	27.678	0.023	0.023	0.000	0.000	0.000	0.000
161	M	161	PRO	0	-0.010	-0.001	30.065	-0.058	-0.058	0.000	0.000	0.000	0.000
162	M	162	SER	0	0.009	-0.005	33.193	-0.006	-0.006	0.000	0.000	0.000	0.000
163	M	163	GLY	0	0.025	0.013	36.878	-0.012	-0.012	0.000	0.000	0.000	0.000
164	M	164	ASP	-1	-0.783	-0.856	35.057	0.700	0.700	0.000	0.000	0.000	0.000
165	M	165	LYS	1	0.967	0.965	38.357	-0.482	-0.482	0.000	0.000	0.000	0.000
166	M	166	ILE	0	0.038	0.032	33.984	-0.021	-0.021	0.000	0.000	0.000	0.000
167	M	167	GLY	0	0.061	0.029	37.468	0.002	0.002	0.000	0.000	0.000	0.000
168	M	168	VAL	0	-0.025	-0.016	38.177	-0.016	-0.016	0.000	0.000	0.000	0.000
169	M	169	ALA	0	-0.007	-0.008	40.333	-0.019	-0.019	0.000	0.000	0.000	0.000
170	M	170	ALA	0	0.019	0.011	37.696	-0.011	-0.011	0.000	0.000	0.000	0.000
171	M	171	GLN	0	-0.034	-0.002	39.786	0.024	0.024	0.000	0.000	0.000	0.000
172	M	172	GLN	0	-0.027	-0.029	42.513	-0.004	-0.004	0.000	0.000	0.000	0.000
173	M	173	LEU	0	-0.009	0.006	39.088	-0.016	-0.016	0.000	0.000	0.000	0.000
174	M	174	SER	0	0.017	0.019	40.521	0.006	0.006	0.000	0.000	0.000	0.000
175	M	175	GLU	-1	-0.870	-0.920	42.656	0.435	0.435	0.000	0.000	0.000	0.000
176	M	176	ALA	0	-0.032	-0.015	46.360	-0.014	-0.014	0.000	0.000	0.000	0.000
177	M	177	SER	0	-0.020	-0.028	42.999	0.000	0.000	0.000	0.000	0.000	0.000
178	M	178	TYR	0	-0.010	-0.020	42.216	-0.012	-0.012	0.000	0.000	0.000	0.000
179	M	179	PRO	0	-0.040	-0.032	45.155	-0.001	-0.001	0.000	0.000	0.000	0.000
180	M	180	PHE	0	0.058	0.026	42.244	-0.003	-0.003	0.000	0.000	0.000	0.000
181	M	181	LEU	0	0.006	0.006	39.359	0.003	0.003	0.000	0.000	0.000	0.000
182	M	182	LYS	1	0.925	0.969	43.234	-0.422	-0.422	0.000	0.000	0.000	0.000
183	M	183	GLU	0	-0.069	-0.061	45.782	-0.014	-0.014	0.000	0.000	0.000	0.000
184	M	184	ILE	0	-0.022	0.009	40.726	-0.011	-0.011	0.000	0.000	0.000	0.000
185	M	185	ASP	-1	-0.812	-0.907	43.673	0.502	0.502	0.000	0.000	0.000	0.000
186	M	186	TRP	0	-0.012	-0.013	36.708	0.039	0.039	0.000	0.000	0.000	0.000
187	M	187	LEU	0	-0.048	-0.021	38.822	0.033	0.033	0.000	0.000	0.000	0.000
188	M	188	SER	0	-0.027	0.003	40.951	-0.006	-0.006	0.000	0.000	0.000	0.000
189	M	189	ASP	-1	-0.841	-0.920	39.377	0.527	0.527	0.000	0.000	0.000	0.000
190	M	190	VAL	0	-0.026	-0.016	39.657	0.011	0.011	0.000	0.000	0.000	0.000
191	M	191	TYR	0	-0.035	-0.046	36.095	0.001	0.001	0.000	0.000	0.000	0.000
192	M	192	MET	0	-0.009	0.019	32.702	0.023	0.023	0.000	0.000	0.000	0.000
193	M	193	LYS	1	0.817	0.911	36.571	-0.521	-0.521	0.000	0.000	0.000	0.000
194	M	194	PRO	0	0.006	0.004	37.024	0.023	0.023	0.000	0.000	0.000	0.000
195	M	195	LEU	0	0.024	0.014	34.761	-0.028	-0.028	0.000	0.000	0.000	0.000
196	M	196	PRO	0	0.008	-0.010	38.649	-0.008	-0.008	0.000	0.000	0.000	0.000
197	M	197	GLY	0	0.000	0.007	41.161	0.000	0.000	0.000	0.000	0.000	0.000
198	M	198	VAL	0	-0.065	-0.010	34.756	-0.002	-0.002	0.000	0.000	0.000	0.000
199	M	199	SER	0	0.003	-0.023	34.203	0.022	0.022	0.000	0.000	0.000	0.000
200	M	200	ALA	0	0.070	0.034	29.855	0.032	0.032	0.000	0.000	0.000	0.000
201	M	201	GLN	0	0.041	-0.005	26.779	0.082	0.082	0.000	0.000	0.000	0.000
202	M	202	GLN	0	-0.029	0.008	29.934	0.026	0.026	0.000	0.000	0.000	0.000
203	M	203	SER	0	0.052	0.017	30.726	0.020	0.020	0.000	0.000	0.000	0.000
204	M	204	LEU	0	0.004	0.009	23.568	0.055	0.055	0.000	0.000	0.000	0.000
205	M	205	LYS	1	0.925	0.963	26.428	-0.581	-0.581	0.000	0.000	0.000	0.000
206	M	206	ALA	0	0.023	0.018	28.320	0.009	0.009	0.000	0.000	0.000	0.000
207	M	207	ILE	0	0.015	-0.002	24.208	0.043	0.043	0.000	0.000	0.000	0.000
208	M	208	ASP	-1	-0.824	-0.892	22.566	1.489	1.489	0.000	0.000	0.000	0.000
209	M	209	LYS	1	0.852	0.923	23.930	-0.805	-0.805	0.000	0.000	0.000	0.000
210	M	210	MET	0	0.027	0.015	25.581	0.027	0.027	0.000	0.000	0.000	0.000
211	M	211	ILE	0	-0.024	0.005	19.188	0.104	0.104	0.000	0.000	0.000	0.000
212	M	212	VAL	0	-0.021	-0.016	20.714	0.163	0.163	0.000	0.000	0.000	0.000
213	M	213	MET	0	0.000	-0.003	22.346	0.013	0.013	0.000	0.000	0.000	0.000
214	M	214	GLY	0	0.003	0.005	21.227	-0.004	-0.004	0.000	0.000	0.000	0.000
215	M	215	ALA	0	-0.013	-0.012	18.179	0.154	0.154	0.000	0.000	0.000	0.000
216	M	216	GLN	0	-0.011	0.005	19.103	-0.011	-0.011	0.000	0.000	0.000	0.000
217	M	217	ALA	0	0.016	0.018	21.847	-0.013	-0.013	0.000	0.000	0.000	0.000
218	M	218	ASP	-1	-0.799	-0.908	21.105	1.730	1.730	0.000	0.000	0.000	0.000
219	M	219	GLY	0	-0.014	-0.006	19.221	0.043	0.043	0.000	0.000	0.000	0.000
220	M	220	ASN	0	-0.009	-0.014	20.050	0.072	0.072	0.000	0.000	0.000	0.000
221	M	221	ALA	0	0.002	-0.004	22.809	-0.063	-0.063	0.000	0.000	0.000	0.000
222	M	222	LEU	0	0.007	-0.002	20.312	-0.067	-0.067	0.000	0.000	0.000	0.000
223	M	223	LYS	1	0.778	0.903	19.943	-1.847	-1.847	0.000	0.000	0.000	0.000
224	M	224	ALA	0	0.029	0.003	22.593	-0.078	-0.078	0.000	0.000	0.000	0.000
225	M	225	ALA	0	-0.008	-0.005	26.019	-0.093	-0.093	0.000	0.000	0.000	0.000
226	M	226	ALA	0	0.000	0.017	23.457	-0.078	-0.078	0.000	0.000	0.000	0.000
227	M	227	GLU	-1	-0.768	-0.891	24.174	1.345	1.345	0.000	0.000	0.000	0.000
228	M	228	ALA	0	-0.025	-0.008	27.175	-0.080	-0.080	0.000	0.000	0.000	0.000
229	M	229	HIS	0	-0.027	-0.038	28.291	-0.107	-0.107	0.000	0.000	0.000	0.000
230	M	230	HIS	0	-0.058	-0.038	27.375	-0.056	-0.056	0.000	0.000	0.000	0.000
231	M	231	LYS	1	0.825	0.888	29.454	-0.795	-0.795	0.000	0.000	0.000	0.000
232	M	232	ALA	0	-0.006	0.000	32.532	-0.063	-0.063	0.000	0.000	0.000	0.000
233	M	233	ILE	0	0.011	0.016	29.953	-0.055	-0.055	0.000	0.000	0.000	0.000
234	M	234	GLY	0	-0.030	-0.013	33.575	-0.041	-0.041	0.000	0.000	0.000	0.000
235	M	235	SER	0	-0.097	-0.082	35.190	-0.038	-0.038	0.000	0.000	0.000	0.000
236	M	236	ILE	0	-0.042	-0.007	36.439	-0.027	-0.027	0.000	0.000	0.000	0.000
237	M	237	ASP	-1	-0.783	-0.867	39.536	0.493	0.493	0.000	0.000	0.000	0.000
238	M	238	ALA	0	-0.033	-0.034	41.888	0.018	0.018	0.000	0.000	0.000	0.000
239	M	239	THR	0	-0.094	-0.069	43.803	-0.007	-0.007	0.000	0.000	0.000	0.000
240	M	240	GLY	0	0.013	-0.001	39.566	0.012	0.012	0.000	0.000	0.000	0.000
241	M	241	VAL	0	-0.041	-0.005	38.984	0.035	0.035	0.000	0.000	0.000	0.000
242	M	242	THR	0	0.014	0.011	37.112	-0.013	-0.013	0.000	0.000	0.000	0.000
243	M	243	SER	0	0.022	-0.004	39.387	-0.040	-0.040	0.000	0.000	0.000	0.000
244	M	244	ALA	0	0.024	-0.002	40.231	0.024	0.024	0.000	0.000	0.000	0.000
245	M	245	ALA	0	0.014	0.009	40.727	0.009	0.009	0.000	0.000	0.000	0.000
246	M	246	ASP	-1	-0.738	-0.799	36.090	0.720	0.720	0.000	0.000	0.000	0.000
247	M	247	TYR	0	-0.011	-0.013	36.031	0.048	0.048	0.000	0.000	0.000	0.000
248	M	248	ALA	0	0.029	0.020	37.335	0.023	0.023	0.000	0.000	0.000	0.000
249	M	249	ALA	0	-0.024	-0.014	34.342	0.021	0.021	0.000	0.000	0.000	0.000
250	M	250	VAL	0	0.012	0.003	32.071	0.048	0.048	0.000	0.000	0.000	0.000
251	M	251	ASN	0	-0.013	-0.020	32.982	0.065	0.065	0.000	0.000	0.000	0.000
252	M	252	ALA	0	-0.015	-0.011	34.911	0.008	0.008	0.000	0.000	0.000	0.000
253	M	253	ALA	0	-0.028	-0.010	29.446	0.021	0.021	0.000	0.000	0.000	0.000
254	M	254	LEU	0	0.025	0.008	29.046	0.058	0.058	0.000	0.000	0.000	0.000
255	M	255	GLY	0	0.010	0.000	31.028	0.014	0.014	0.000	0.000	0.000	0.000
256	M	256	ARG	1	0.801	0.864	30.063	-0.836	-0.836	0.000	0.000	0.000	0.000
257	M	257	VAL	0	0.015	0.019	25.873	0.034	0.034	0.000	0.000	0.000	0.000
258	M	258	ILE	0	-0.044	-0.011	28.039	0.030	0.030	0.000	0.000	0.000	0.000
259	M	259	ALA	0	0.012	0.000	30.602	-0.007	-0.007	0.000	0.000	0.000	0.000
260	M	260	SER	0	-0.063	-0.025	25.893	0.044	0.044	0.000	0.000	0.000	0.000
261	M	261	VAL	0	-0.016	-0.002	25.143	0.085	0.085	0.000	0.000	0.000	0.000
262	M	262	PRO	0	0.061	0.035	27.262	-0.078	-0.078	0.000	0.000	0.000	0.000
263	M	263	LYS	1	0.980	0.985	30.425	-0.538	-0.538	0.000	0.000	0.000	0.000
264	M	264	SER	0	-0.001	-0.005	30.215	-0.009	-0.009	0.000	0.000	0.000	0.000
265	M	265	THR	0	0.003	-0.021	26.003	-0.034	-0.034	0.000	0.000	0.000	0.000
266	M	266	VAL	0	0.034	0.024	29.272	0.029	0.029	0.000	0.000	0.000	0.000
267	M	267	MET	0	-0.044	-0.024	31.470	-0.021	-0.021	0.000	0.000	0.000	0.000
268	M	268	ASP	-1	-0.845	-0.906	29.622	0.792	0.792	0.000	0.000	0.000	0.000
269	M	269	VAL	0	-0.007	-0.008	28.353	-0.006	-0.006	0.000	0.000	0.000	0.000
270	M	270	TYR	0	-0.016	0.000	30.983	-0.026	-0.026	0.000	0.000	0.000	0.000
271	M	271	ASN	0	0.007	-0.014	34.741	-0.045	-0.045	0.000	0.000	0.000	0.000
272	M	272	ALA	0	-0.018	-0.002	31.625	-0.030	-0.030	0.000	0.000	0.000	0.000
273	M	273	MET	0	0.023	0.003	32.103	0.001	0.001	0.000	0.000	0.000	0.000
274	M	274	ALA	0	-0.018	0.004	34.545	-0.029	-0.029	0.000	0.000	0.000	0.000
275	M	275	GLY	0	-0.026	-0.009	37.017	-0.030	-0.030	0.000	0.000	0.000	0.000
276	M	276	VAL	0	-0.061	-0.023	33.829	-0.015	-0.015	0.000	0.000	0.000	0.000
277	M	277	THR	0	-0.019	-0.025	37.114	0.011	0.011	0.000	0.000	0.000	0.000
278	M	278	ASP	-1	-0.820	-0.893	39.470	0.395	0.395	0.000	0.000	0.000	0.000
279	M	279	THR	0	0.035	-0.004	43.004	0.012	0.012	0.000	0.000	0.000	0.000
280	M	280	SER	0	-0.006	-0.021	45.524	-0.011	-0.011	0.000	0.000	0.000	0.000
281	M	281	ILE	0	-0.041	-0.010	40.097	-0.004	-0.004	0.000	0.000	0.000	0.000
282	M	282	PRO	0	0.014	0.000	42.504	0.001	0.001	0.000	0.000	0.000	0.000
283	M	283	LEU	0	0.024	0.017	44.518	-0.006	-0.006	0.000	0.000	0.000	0.000
284	M	284	ASN	0	0.030	0.019	45.041	-0.023	-0.023	0.000	0.000	0.000	0.000
285	M	285	MET	0	-0.016	-0.003	41.948	0.003	0.003	0.000	0.000	0.000	0.000
286	M	286	PHE	0	0.013	-0.001	45.326	-0.009	-0.009	0.000	0.000	0.000	0.000
287	M	287	SER	0	-0.087	-0.055	48.092	-0.012	-0.012	0.000	0.000	0.000	0.000
288	M	288	LYS	1	0.859	0.937	46.384	-0.429	-0.429	0.000	0.000	0.000	0.000
289	M	289	VAL	0	0.001	0.023	46.190	0.006	0.006	0.000	0.000	0.000	0.000
290	M	290	ASN	0	0.022	0.014	49.539	-0.023	-0.023	0.000	0.000	0.000	0.000
291	M	291	PRO	0	0.027	0.013	51.107	0.013	0.013	0.000	0.000	0.000	0.000
292	M	292	LEU	0	-0.004	-0.002	52.322	0.004	0.004	0.000	0.000	0.000	0.000
293	M	293	ASP	-1	-0.805	-0.882	49.555	0.387	0.387	0.000	0.000	0.000	0.000
294	M	294	ALA	0	0.011	0.011	47.388	0.018	0.018	0.000	0.000	0.000	0.000
295	M	295	ASN	0	-0.062	-0.044	47.576	0.015	0.015	0.000	0.000	0.000	0.000
296	M	296	ALA	0	-0.020	0.005	49.394	0.004	0.004	0.000	0.000	0.000	0.000
297	M	297	ALA	0	0.047	0.016	44.417	0.011	0.011	0.000	0.000	0.000	0.000
298	M	298	ALA	0	0.006	0.013	44.631	0.019	0.019	0.000	0.000	0.000	0.000
299	M	299	LYS	1	0.944	0.972	45.395	-0.374	-0.374	0.000	0.000	0.000	0.000
300	M	300	ALA	0	0.023	0.024	45.296	-0.001	-0.001	0.000	0.000	0.000	0.000
301	M	301	PHE	0	0.044	0.020	37.465	0.010	0.010	0.000	0.000	0.000	0.000
302	M	302	TYR	0	-0.020	-0.030	41.981	0.009	0.009	0.000	0.000	0.000	0.000
303	M	303	THR	0	-0.055	-0.019	44.148	-0.019	-0.019	0.000	0.000	0.000	0.000
304	M	304	PHE	0	0.012	-0.001	36.351	0.001	0.001	0.000	0.000	0.000	0.000
305	M	305	LYS	1	0.828	0.889	38.989	-0.470	-0.470	0.000	0.000	0.000	0.000
306	M	306	ASP	-1	-0.848	-0.911	39.548	0.484	0.484	0.000	0.000	0.000	0.000
307	M	307	VAL	0	-0.047	-0.024	39.644	-0.002	-0.002	0.000	0.000	0.000	0.000
308	M	308	VAL	0	-0.021	-0.004	34.469	0.014	0.014	0.000	0.000	0.000	0.000
309	M	309	GLN	0	-0.012	-0.008	36.247	0.016	0.016	0.000	0.000	0.000	0.000
310	M	310	ALA	0	-0.050	-0.028	38.041	-0.006	-0.006	0.000	0.000	0.000	0.000
311	M	311	ALA	0	-0.080	-0.038	35.257	-0.014	-0.014	0.000	0.000	0.000	0.000
312	M	312	GLN	-1	-0.956	-0.958	31.745	0.683	0.683	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(M:1:ASP)