FMO DATABASE

FMODB ID: YRN12

Calculation Name: 2BJU-A-Xray547

Preferred Name: Plasmepsin 2

Target Type: SINGLE PROTEIN

Ligand Name: n-(r-carboxy-ethyl)-alpha-(s)-(2-phenylethyl)

Ligand 3-letter code: IH4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2BJU

Chain ID: A

ChEMBL ID: CHEMBL4414

UniProt ID: P46925

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	327
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5121081.085031
FMO2-HF: Nuclear repulsion	4991609.896882
FMO2-HF: Total energy	-129471.188149
FMO2-MP2: Total energy	-129849.32856

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:SER)

Summations of interaction energy for fragment #1(A:1: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.
-287.379	-280.468	10.147	-9.443	-7.613	-0.111

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.780 / q_NPA : 0.876

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	ASN	0	0.018	-0.008	2.545	-14.973	-11.153	1.416	-2.671	-2.565	-0.025
4	A	4	ASP	-1	-0.761	-0.866	5.049	-33.957	-33.866	-0.001	-0.005	-0.084	0.000
5	A	5	ASN	0	-0.065	-0.035	3.515	2.071	2.213	-0.001	-0.030	-0.112	0.000
173	A	174	GLU	-1	-0.781	-0.866	1.845	-124.381	-121.748	8.735	-6.726	-4.641	-0.086
174	A	175	GLU	-1	-0.912	-0.964	4.989	-27.427	-27.384	-0.001	-0.001	-0.040	0.000
175	A	176	ARG	1	0.816	0.907	4.092	57.601	57.783	-0.001	-0.010	-0.171	0.000
6	A	6	ILE	0	0.035	0.028	7.697	1.530	1.530	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.873	-0.901	11.392	-24.280	-24.280	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.078	-0.030	12.435	1.696	1.696	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.004	0.002	15.483	-0.132	-0.132	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.817	-0.922	18.828	-13.139	-13.139	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.018	-0.013	21.432	0.357	0.357	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.018	0.002	25.084	0.511	0.511	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.019	-0.032	24.822	-0.081	-0.081	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.081	-0.034	25.890	0.127	0.127	0.000	0.000	0.000	0.000
15	A	15	MET	0	0.005	0.005	24.480	0.207	0.207	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.025	-0.008	17.520	-0.384	-0.384	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.020	0.000	20.098	0.628	0.628	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.056	0.016	16.871	-1.057	-1.057	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.866	-0.914	17.186	-14.576	-14.576	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.012	-0.006	16.827	-1.235	-1.235	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.904	-0.957	17.794	-16.332	-16.332	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.035	-0.017	20.983	-0.164	-0.164	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.032	0.014	23.929	0.426	0.426	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.795	-0.881	23.888	-11.968	-11.968	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.050	-0.020	24.254	-0.387	-0.387	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.044	-0.006	20.081	-0.510	-0.510	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.007	-0.007	23.129	0.238	0.238	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.023	0.014	22.105	-0.260	-0.260	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.046	-0.035	22.279	0.846	0.846	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.001	-0.006	21.632	-0.540	-0.540	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.056	-0.037	20.534	0.894	0.894	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.063	0.039	21.078	-0.533	-0.533	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.008	-0.003	15.952	0.024	0.024	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.746	-0.835	19.743	-12.991	-12.991	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.033	-0.024	19.308	0.131	0.131	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.019	0.010	21.951	0.324	0.324	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.069	-0.066	24.798	0.596	0.596	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.031	0.016	24.313	-0.592	-0.592	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.015	-0.012	25.534	0.360	0.360	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.027	0.036	22.302	-0.209	-0.209	0.000	0.000	0.000	0.000
41	A	41	TRP	0	0.011	-0.004	25.144	0.770	0.770	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.050	0.011	25.934	-0.312	-0.312	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.001	0.032	28.609	0.402	0.402	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.010	-0.018	31.468	-0.084	-0.084	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.011	-0.002	33.725	0.184	0.184	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.797	0.892	35.853	9.046	9.046	0.000	0.000	0.000	0.000
47	A	47	CYS	0	-0.078	-0.012	34.655	-0.074	-0.074	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.025	-0.018	38.050	-0.065	-0.065	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.016	-0.005	37.825	0.168	0.168	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.004	-0.009	39.390	-0.099	-0.099	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.091	0.061	36.578	-0.078	-0.078	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.028	-0.015	35.099	-0.137	-0.137	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.103	-0.053	34.388	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.814	0.921	30.417	10.026	10.026	0.000	0.000	0.000	0.000
55	A	56	HIS	1	0.829	0.889	26.317	12.027	12.027	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.035	-0.017	29.549	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	58	TYR	0	-0.047	-0.046	28.237	0.123	0.123	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.796	-0.872	30.551	-8.705	-8.705	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.035	0.018	31.806	-0.082	-0.082	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.140	-0.091	32.905	0.034	0.034	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.815	0.892	31.182	9.312	9.312	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.015	-0.003	28.087	-0.287	-0.287	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.796	0.857	27.370	11.372	11.372	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.053	-0.039	25.911	0.055	0.055	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.016	0.002	28.919	0.079	0.079	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.853	-0.914	29.915	-10.235	-10.235	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.885	0.941	32.570	8.152	8.152	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.746	-0.843	33.894	-9.180	-9.180	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.064	-0.043	35.819	0.326	0.326	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.088	-0.059	36.428	0.334	0.334	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.940	0.958	37.023	7.378	7.378	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.002	0.006	34.082	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.938	-0.972	37.354	-7.487	-7.487	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.009	0.006	31.553	-0.123	-0.123	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.036	-0.020	37.044	0.232	0.232	0.000	0.000	0.000	0.000
76	A	77	TYR	0	0.032	0.019	32.820	-0.094	-0.094	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.008	0.003	36.952	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.033	-0.032	39.451	0.230	0.230	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.010	0.013	41.287	0.201	0.201	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.001	0.005	40.039	-0.183	-0.183	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.006	0.017	34.033	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.003	-0.007	37.503	0.032	0.032	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.067	0.026	36.154	-0.127	-0.127	0.000	0.000	0.000	0.000
84	A	85	PHE	0	-0.095	-0.036	35.600	0.336	0.336	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.025	0.015	30.382	-0.216	-0.216	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.049	-0.040	31.433	0.484	0.484	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.861	0.933	27.710	10.480	10.480	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.669	-0.777	26.735	-11.146	-11.146	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.059	-0.015	20.882	-0.268	-0.268	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.002	0.004	19.602	0.346	0.346	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.041	-0.048	16.031	-0.415	-0.415	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.012	0.003	14.309	0.690	0.690	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.067	0.046	11.270	-1.240	-1.240	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.092	-0.056	7.015	2.329	2.329	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.003	0.011	10.989	0.976	0.976	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.027	0.018	13.495	0.956	0.956	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.010	-0.004	17.318	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.013	0.000	20.333	0.269	0.269	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.014	-0.028	22.462	-0.147	-0.147	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.867	0.926	24.600	10.379	10.379	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.007	-0.001	25.997	-0.207	-0.207	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.005	-0.007	27.837	0.474	0.474	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.718	-0.833	30.308	-9.652	-9.652	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.011	-0.018	31.604	0.367	0.367	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.059	-0.043	34.183	0.029	0.029	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.833	-0.920	37.763	-7.699	-7.699	0.000	0.000	0.000	0.000
107	A	108	THR	0	0.049	0.025	34.648	-0.127	-0.127	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.012	-0.028	37.094	-0.088	-0.088	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.023	-0.001	39.750	0.085	0.085	0.000	0.000	0.000	0.000
110	A	111	PHE	0	-0.012	-0.017	30.317	-0.063	-0.063	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.768	-0.846	35.879	-8.961	-8.961	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.033	-0.031	38.406	0.155	0.155	0.000	0.000	0.000	0.000
113	A	114	THR	0	0.004	-0.005	32.363	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	115	TYR	0	-0.046	-0.016	30.315	-0.141	-0.141	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.013	-0.046	32.919	-0.191	-0.191	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.085	-0.032	34.737	-0.047	-0.047	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.011	0.003	29.210	-0.230	-0.230	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.029	-0.032	26.227	0.141	0.141	0.000	0.000	0.000	0.000
119	A	120	PHE	0	0.009	0.018	25.247	-0.161	-0.161	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.720	-0.829	26.097	-11.347	-11.347	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.010	0.011	26.038	0.548	0.548	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.031	-0.007	24.397	-0.238	-0.238	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.016	0.007	18.444	0.300	0.300	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.015	0.001	21.180	-0.433	-0.433	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.017	-0.016	16.925	-0.515	-0.515	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.058	0.042	20.459	-0.309	-0.309	0.000	0.000	0.000	0.000
127	A	128	TRP	0	-0.030	-0.001	22.075	-0.350	-0.350	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.877	0.929	24.905	11.619	11.619	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.920	-0.942	27.231	-10.137	-10.137	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.076	-0.026	26.549	0.353	0.353	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.063	-0.026	27.613	0.102	0.102	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.015	-0.011	29.511	0.409	0.409	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.024	-0.029	31.241	-0.245	-0.245	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.047	-0.011	30.699	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.009	-0.007	25.874	0.034	0.034	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.797	-0.883	23.941	-12.290	-12.290	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.047	0.035	20.748	-0.168	-0.168	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.042	0.026	17.002	-0.341	-0.341	0.000	0.000	0.000	0.000
139	A	140	VAL	0	0.027	0.017	14.388	-0.370	-0.370	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.014	0.010	16.724	-0.526	-0.526	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.878	-0.927	19.599	-13.665	-13.665	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.000	-0.014	13.819	0.029	0.029	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.807	0.909	16.092	18.804	18.804	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.019	-0.014	17.418	0.143	0.143	0.000	0.000	0.000	0.000
145	A	146	GLN	0	-0.073	-0.046	19.164	-0.110	-0.110	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.065	-0.031	17.338	-0.192	-0.192	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.805	0.893	14.456	16.547	16.547	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.029	0.000	10.691	-2.528	-2.528	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.875	-0.940	11.731	-18.561	-18.561	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.023	-0.006	10.644	2.854	2.854	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.026	0.016	13.433	-1.227	-1.227	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.013	-0.007	10.371	1.058	1.058	0.000	0.000	0.000	0.000
153	A	154	PHE	0	-0.001	-0.003	11.508	-1.907	-1.907	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.048	-0.020	9.211	0.502	0.502	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.061	0.026	11.411	-1.021	-1.021	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.055	-0.030	11.192	0.478	0.478	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.035	0.028	13.042	-0.462	-0.462	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.030	0.006	16.201	-0.310	-0.310	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.027	-0.029	17.370	0.909	0.909	0.000	0.000	0.000	0.000
160	A	161	HIS	0	0.050	0.030	20.172	-0.141	-0.141	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.913	-0.963	23.150	-12.071	-12.071	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.787	0.899	19.863	13.432	13.432	0.000	0.000	0.000	0.000
163	A	164	HIS	1	0.852	0.924	15.114	19.050	19.050	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.034	-0.010	12.376	0.947	0.947	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.053	0.022	13.402	0.035	0.035	0.000	0.000	0.000	0.000
166	A	167	PHE	0	0.005	-0.020	8.832	-2.140	-2.140	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.006	0.028	10.963	1.123	1.123	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.041	-0.038	5.211	-0.120	-0.120	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.002	-0.012	8.309	2.651	2.651	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.012	0.000	8.244	-3.774	-3.774	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.001	-0.005	7.156	1.162	1.162	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.006	0.009	6.767	0.203	0.203	0.000	0.000	0.000	0.000
176	A	177	PHE	0	0.049	0.030	6.438	2.354	2.354	0.000	0.000	0.000	0.000
177	A	178	TYR	0	0.020	0.022	8.429	2.001	2.001	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.905	-0.956	11.341	-18.873	-18.873	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.005	0.002	14.123	0.806	0.806	0.000	0.000	0.000	0.000
180	A	181	PRO	0	-0.042	-0.028	15.044	-1.104	-1.104	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.014	0.014	11.398	0.041	0.041	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.028	-0.018	15.887	0.232	0.232	0.000	0.000	0.000	0.000
183	A	184	TYR	0	0.018	-0.004	14.023	-0.815	-0.815	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.747	-0.797	20.160	-11.832	-11.832	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.956	0.965	22.593	10.999	10.999	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.004	0.021	23.010	0.279	0.279	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.073	-0.042	26.037	0.360	0.360	0.000	0.000	0.000	0.000
188	A	189	HIS	1	0.832	0.889	28.609	10.489	10.489	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.773	-0.841	26.513	-12.438	-12.438	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.049	-0.028	27.360	0.209	0.209	0.000	0.000	0.000	0.000
191	A	192	TYR	0	0.048	0.022	26.102	-0.208	-0.208	0.000	0.000	0.000	0.000
192	A	193	TRP	0	0.013	-0.012	19.512	0.030	0.030	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.036	-0.026	23.777	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.062	0.030	23.280	0.091	0.091	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.037	-0.017	26.956	0.250	0.250	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.006	0.002	25.872	-0.140	-0.140	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.810	-0.875	30.165	-9.010	-9.010	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.030	0.021	32.014	-0.289	-0.289	0.000	0.000	0.000	0.000
199	A	200	HIS	1	0.805	0.879	33.456	9.315	9.315	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.063	0.027	34.275	-0.295	-0.295	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.032	0.024	36.525	0.272	0.272	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.041	-0.029	39.130	-0.145	-0.145	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.023	0.016	39.941	0.152	0.152	0.000	0.000	0.000	0.000
204	A	205	MET	0	0.001	-0.013	38.018	-0.302	-0.302	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.032	-0.021	36.648	0.220	0.220	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.915	-0.952	35.900	-8.294	-8.294	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.805	0.862	33.353	9.406	9.406	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.039	0.039	33.185	0.065	0.065	0.000	0.000	0.000	0.000
209	A	210	ASN	0	0.013	0.003	31.331	-0.567	-0.567	0.000	0.000	0.000	0.000
210	A	211	CYS	0	-0.029	-0.009	27.751	0.184	0.184	0.000	0.000	0.000	0.000
211	A	212	ILE	0	0.008	-0.003	26.499	-0.354	-0.354	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.008	0.004	20.545	0.111	0.111	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.846	-0.894	22.895	-12.560	-12.560	0.000	0.000	0.000	0.000
214	A	215	SER	0	0.050	-0.014	19.643	0.104	0.104	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.010	0.022	21.668	-0.151	-0.151	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.122	-0.080	24.714	0.631	0.631	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.003	0.000	25.682	-0.143	-0.143	0.000	0.000	0.000	0.000
218	A	219	ALA	0	-0.028	-0.025	26.738	0.113	0.113	0.000	0.000	0.000	0.000
219	A	220	ILE	0	-0.027	-0.009	27.147	-0.238	-0.238	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.009	-0.001	30.106	0.336	0.336	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.019	0.000	32.794	-0.160	-0.160	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.032	0.026	35.643	0.203	0.203	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.035	-0.058	38.851	0.102	0.102	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.836	-0.899	41.699	-7.018	-7.018	0.000	0.000	0.000	0.000
225	A	226	PHE	0	0.008	0.007	36.933	0.066	0.066	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.034	0.004	37.501	0.008	0.008	0.000	0.000	0.000	0.000
227	A	228	ASN	0	-0.022	-0.024	40.251	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.815	0.883	43.398	7.078	7.078	0.000	0.000	0.000	0.000
229	A	230	MET	0	-0.033	0.006	35.891	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.015	0.009	39.166	-0.070	-0.070	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.038	0.002	42.582	0.105	0.105	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.046	-0.045	45.875	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.038	-0.006	40.011	0.077	0.077	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.815	-0.881	43.258	-7.026	-7.026	0.000	0.000	0.000	0.000
235	A	236	VAL	0	-0.022	0.008	40.277	-0.072	-0.072	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.012	-0.006	43.108	0.193	0.193	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.895	0.954	43.198	6.994	6.994	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.023	0.012	41.796	0.184	0.184	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.001	-0.007	44.736	0.024	0.024	0.000	0.000	0.000	0.000
240	A	241	PHE	0	-0.037	-0.030	46.827	-0.059	-0.059	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.030	0.036	42.193	-0.049	-0.049	0.000	0.000	0.000	0.000
242	A	243	PRO	0	-0.022	-0.018	39.203	0.129	0.129	0.000	0.000	0.000	0.000
243	A	244	PHE	0	0.051	0.028	36.173	-0.088	-0.088	0.000	0.000	0.000	0.000
244	A	245	TYR	0	0.047	0.012	38.671	0.364	0.364	0.000	0.000	0.000	0.000
245	A	246	VAL	0	0.010	0.008	38.532	-0.250	-0.250	0.000	0.000	0.000	0.000
246	A	247	THR	0	0.031	0.012	38.059	0.265	0.265	0.000	0.000	0.000	0.000
247	A	248	LEU	0	0.022	0.024	39.804	-0.099	-0.099	0.000	0.000	0.000	0.000
248	A	249	CYS	0	0.011	-0.004	35.109	-0.336	-0.336	0.000	0.000	0.000	0.000
249	A	250	ASN	0	-0.025	-0.013	36.035	-0.184	-0.184	0.000	0.000	0.000	0.000
250	A	251	ASN	0	-0.033	-0.024	38.201	0.181	0.181	0.000	0.000	0.000	0.000
251	A	252	SER	0	0.014	-0.004	38.584	-0.146	-0.146	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.802	0.885	39.692	6.960	6.960	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.017	0.008	36.284	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	255	PRO	0	0.009	0.019	36.344	-0.167	-0.167	0.000	0.000	0.000	0.000
255	A	256	THR	0	0.008	0.005	30.404	-0.289	-0.289	0.000	0.000	0.000	0.000
256	A	257	PHE	0	-0.014	-0.004	30.184	0.272	0.272	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.851	-0.927	30.084	-9.827	-9.827	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.029	0.022	27.565	0.345	0.345	0.000	0.000	0.000	0.000
259	A	260	THR	0	-0.057	-0.041	28.197	-0.202	-0.202	0.000	0.000	0.000	0.000
260	A	261	SER	0	0.012	-0.027	25.774	0.233	0.233	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.976	-0.986	28.244	-10.255	-10.255	0.000	0.000	0.000	0.000
262	A	263	ASN	0	-0.059	-0.040	23.587	0.001	0.001	0.000	0.000	0.000	0.000
263	A	264	GLY	0	0.010	0.002	23.876	-0.538	-0.538	0.000	0.000	0.000	0.000
264	A	265	LYS	1	0.813	0.899	24.689	10.782	10.782	0.000	0.000	0.000	0.000
265	A	266	TYR	0	-0.024	-0.020	21.279	-0.591	-0.591	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.041	-0.045	25.220	0.376	0.376	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.006	0.004	25.228	-0.485	-0.485	0.000	0.000	0.000	0.000
268	A	269	GLU	-1	-0.719	-0.826	26.718	-11.348	-11.348	0.000	0.000	0.000	0.000
269	A	270	PRO	0	0.039	0.002	29.378	-0.267	-0.267	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.951	-0.978	25.719	-11.953	-11.953	0.000	0.000	0.000	0.000
271	A	272	TYR	0	0.020	0.014	22.314	-0.544	-0.544	0.000	0.000	0.000	0.000
272	A	273	TYR	0	-0.017	-0.021	26.994	-0.077	-0.077	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.049	-0.022	29.754	0.338	0.338	0.000	0.000	0.000	0.000
274	A	275	GLN	0	0.044	0.041	28.643	-0.473	-0.473	0.000	0.000	0.000	0.000
275	A	276	HIS	0	0.021	-0.010	32.058	0.190	0.190	0.000	0.000	0.000	0.000
276	A	277	ILE	0	-0.025	-0.004	34.114	-0.096	-0.096	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.842	-0.919	36.836	-7.995	-7.995	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.954	-0.976	37.980	-8.209	-8.209	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.039	-0.023	40.066	0.242	0.242	0.000	0.000	0.000	0.000
280	A	281	GLY	0	-0.024	-0.021	41.653	0.251	0.251	0.000	0.000	0.000	0.000
281	A	282	PRO	0	-0.025	-0.009	41.310	-0.168	-0.168	0.000	0.000	0.000	0.000
282	A	283	GLY	0	0.009	0.010	39.159	0.131	0.131	0.000	0.000	0.000	0.000
283	A	284	LEU	0	-0.055	-0.019	39.673	-0.028	-0.028	0.000	0.000	0.000	0.000
284	A	286	MET	0	0.018	0.002	33.951	0.368	0.368	0.000	0.000	0.000	0.000
285	A	287	LEU	0	-0.020	-0.015	34.305	-0.262	-0.262	0.000	0.000	0.000	0.000
286	A	288	ASN	0	-0.028	-0.004	29.809	0.087	0.087	0.000	0.000	0.000	0.000
287	A	289	ILE	0	-0.028	-0.020	31.247	-0.252	-0.252	0.000	0.000	0.000	0.000
288	A	290	ILE	0	-0.005	0.002	33.130	0.321	0.321	0.000	0.000	0.000	0.000
289	A	291	GLY	0	-0.007	-0.009	35.813	-0.082	-0.082	0.000	0.000	0.000	0.000
290	A	292	LEU	0	-0.026	-0.025	34.360	0.095	0.095	0.000	0.000	0.000	0.000
291	A	293	ASP	-1	-0.810	-0.859	37.300	-7.931	-7.931	0.000	0.000	0.000	0.000
292	A	294	PHE	0	0.036	0.004	33.141	-0.073	-0.073	0.000	0.000	0.000	0.000
293	A	295	PRO	0	-0.037	-0.026	37.815	0.140	0.140	0.000	0.000	0.000	0.000
294	A	296	VAL	0	0.005	0.011	35.835	0.157	0.157	0.000	0.000	0.000	0.000
295	A	297	PRO	0	0.019	0.006	37.151	-0.174	-0.174	0.000	0.000	0.000	0.000
296	A	298	THR	0	-0.032	-0.005	32.043	-0.252	-0.252	0.000	0.000	0.000	0.000
297	A	299	PHE	0	0.012	-0.001	31.027	0.283	0.283	0.000	0.000	0.000	0.000
298	A	300	ILE	0	-0.020	0.010	27.241	-0.205	-0.205	0.000	0.000	0.000	0.000
299	A	301	LEU	0	-0.035	-0.030	24.877	0.226	0.226	0.000	0.000	0.000	0.000
300	A	302	GLY	0	0.103	0.048	24.150	-0.521	-0.521	0.000	0.000	0.000	0.000
301	A	303	ASP	-1	-0.812	-0.921	22.060	-14.394	-14.394	0.000	0.000	0.000	0.000
302	A	304	PRO	0	-0.088	-0.048	22.473	-0.388	-0.388	0.000	0.000	0.000	0.000
303	A	305	PHE	0	0.007	0.001	21.461	-0.085	-0.085	0.000	0.000	0.000	0.000
304	A	306	MET	0	-0.023	-0.004	17.823	-0.260	-0.260	0.000	0.000	0.000	0.000
305	A	307	ARG	1	0.931	0.987	18.128	12.535	12.535	0.000	0.000	0.000	0.000
306	A	308	LYS	1	0.729	0.867	19.478	12.543	12.543	0.000	0.000	0.000	0.000
307	A	309	TYR	0	-0.025	-0.025	18.248	-0.042	-0.042	0.000	0.000	0.000	0.000
308	A	310	PHE	0	0.027	0.019	9.478	-0.193	-0.193	0.000	0.000	0.000	0.000
309	A	311	THR	0	-0.004	-0.008	14.760	0.811	0.811	0.000	0.000	0.000	0.000
310	A	312	VAL	0	-0.003	-0.001	11.912	-1.488	-1.488	0.000	0.000	0.000	0.000
311	A	313	PHE	0	0.000	-0.005	14.429	1.806	1.806	0.000	0.000	0.000	0.000
312	A	314	ASP	-1	-0.785	-0.883	15.721	-19.940	-19.940	0.000	0.000	0.000	0.000
313	A	315	TYR	0	-0.011	-0.053	17.277	0.908	0.908	0.000	0.000	0.000	0.000
314	A	316	ASP	-1	-0.852	-0.914	17.236	-16.958	-16.958	0.000	0.000	0.000	0.000
315	A	317	ASN	0	-0.108	-0.085	16.953	1.729	1.729	0.000	0.000	0.000	0.000
316	A	318	HIS	1	0.757	0.879	20.407	13.553	13.553	0.000	0.000	0.000	0.000
317	A	319	SER	0	-0.034	-0.029	19.936	0.418	0.418	0.000	0.000	0.000	0.000
318	A	320	VAL	0	0.034	0.024	18.768	-0.638	-0.638	0.000	0.000	0.000	0.000
319	A	321	GLY	0	-0.008	0.004	16.151	0.661	0.661	0.000	0.000	0.000	0.000
320	A	322	ILE	0	-0.015	-0.016	16.774	-0.492	-0.492	0.000	0.000	0.000	0.000
321	A	323	ALA	0	0.029	0.020	14.312	0.221	0.221	0.000	0.000	0.000	0.000
322	A	324	LEU	0	-0.027	-0.004	16.474	0.256	0.256	0.000	0.000	0.000	0.000
323	A	325	ALA	0	0.034	0.009	14.612	-1.379	-1.379	0.000	0.000	0.000	0.000
324	A	326	LYS	1	0.804	0.902	9.175	27.317	27.317	0.000	0.000	0.000	0.000
325	A	327	LYS	1	0.890	0.949	14.193	13.828	13.828	0.000	0.000	0.000	0.000
326	A	328	ASN	0	-0.091	-0.052	15.380	1.110	1.110	0.000	0.000	0.000	0.000
327	A	329	LEU	-1	-0.902	-0.935	8.533	-25.740	-25.740	0.000	0.000	0.000	0.000

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