FMO DATABASE

FMODB ID: N6RYQ

Calculation Name: 2G9H-D-Xray549

Preferred Name:

Target Type:

Ligand Name: 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid | 1,4-diethylene dioxide

Ligand 3-letter code: EPE | DIO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2G9H

Chain ID: D

ChEMBL ID:

UniProt ID: P01903

Base Structure: X-ray

Registration Date: 2025-10-12

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	213
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2642779.422378
FMO2-HF: Nuclear repulsion	2558560.628584
FMO2-HF: Total energy	-84218.793794
FMO2-MP2: Total energy	-84470.046387

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(D:4:ILE)

Summations of interaction energy for fragment #1(D:4:ILE)

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.
58.565	64.717	3.462	-3.227	-6.386	-0.031

Interaction energy analysis for fragmet #1(D:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.885 / q_NPA : 0.931

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	D	6	VAL	0	-0.022	0.013	3.599	4.965	7.265	0.011	-0.953	-1.358	0.000
4	D	7	GLY	0	0.021	0.016	3.765	7.046	7.335	0.000	-0.062	-0.227	0.000
5	D	8	ASN	0	-0.013	-0.018	3.000	8.485	9.997	0.224	-0.525	-1.211	-0.005
183	D	186	GLY	0	-0.031	-0.017	2.256	-8.906	-8.365	1.539	-0.950	-1.130	-0.006
184	D	187	VAL	0	0.006	-0.004	2.581	-9.528	-8.119	1.688	-0.721	-2.376	-0.020
185	D	188	PRO	0	0.037	0.013	4.493	2.365	2.466	0.000	-0.016	-0.084	0.000
6	D	9	LEU	0	0.016	0.019	5.848	4.522	4.522	0.000	0.000	0.000	0.000
7	D	10	ARG	1	0.878	0.932	8.306	32.681	32.681	0.000	0.000	0.000	0.000
8	D	11	ASN	0	-0.007	0.000	8.429	4.013	4.013	0.000	0.000	0.000	0.000
9	D	12	PHE	0	0.027	0.017	7.617	1.721	1.721	0.000	0.000	0.000	0.000
10	D	13	TYR	0	0.010	-0.004	11.314	1.335	1.335	0.000	0.000	0.000	0.000
11	D	14	THR	0	-0.105	-0.079	13.193	1.872	1.872	0.000	0.000	0.000	0.000
12	D	15	LYS	1	0.806	0.923	12.499	21.714	21.714	0.000	0.000	0.000	0.000
13	D	16	HIS	0	0.037	0.022	10.492	1.633	1.633	0.000	0.000	0.000	0.000
14	D	17	ASP	-1	-0.903	-0.930	15.233	-14.512	-14.512	0.000	0.000	0.000	0.000
15	D	18	TYR	0	-0.048	-0.031	17.803	-0.678	-0.678	0.000	0.000	0.000	0.000
16	D	19	ILE	0	-0.004	-0.006	18.606	0.615	0.615	0.000	0.000	0.000	0.000
17	D	20	ASP	-1	-0.854	-0.927	21.581	-11.187	-11.187	0.000	0.000	0.000	0.000
18	D	21	LEU	0	-0.018	0.003	24.823	0.271	0.271	0.000	0.000	0.000	0.000
19	D	22	LYS	1	0.861	0.909	27.636	10.350	10.350	0.000	0.000	0.000	0.000
20	D	23	GLY	0	-0.001	-0.008	31.136	0.082	0.082	0.000	0.000	0.000	0.000
21	D	24	LEU	0	-0.003	0.014	26.567	0.176	0.176	0.000	0.000	0.000	0.000
22	D	25	ILE	0	-0.003	-0.021	30.934	0.175	0.175	0.000	0.000	0.000	0.000
23	D	26	ASP	-1	-0.767	-0.877	28.834	-10.074	-10.074	0.000	0.000	0.000	0.000
24	D	27	LYS	1	0.768	0.854	28.123	10.524	10.524	0.000	0.000	0.000	0.000
25	D	28	ASN	0	-0.013	-0.015	31.704	0.065	0.065	0.000	0.000	0.000	0.000
26	D	29	LEU	0	0.005	0.027	27.289	0.191	0.191	0.000	0.000	0.000	0.000
27	D	30	PRO	0	0.019	-0.007	30.306	-0.149	-0.149	0.000	0.000	0.000	0.000
28	D	31	SER	0	-0.036	0.001	24.432	0.033	0.033	0.000	0.000	0.000	0.000
29	D	32	ALA	0	0.046	0.010	27.572	0.000	0.000	0.000	0.000	0.000	0.000
30	D	33	ASN	0	-0.001	0.007	22.163	0.091	0.091	0.000	0.000	0.000	0.000
31	D	34	GLN	0	-0.014	-0.019	20.272	-0.093	-0.093	0.000	0.000	0.000	0.000
32	D	35	LEU	0	-0.048	-0.012	24.011	0.589	0.589	0.000	0.000	0.000	0.000
33	D	36	GLU	-1	-0.805	-0.905	24.134	-11.443	-11.443	0.000	0.000	0.000	0.000
34	D	37	PHE	0	0.028	0.005	23.690	0.515	0.515	0.000	0.000	0.000	0.000
35	D	38	SER	0	0.015	0.025	26.342	-0.321	-0.321	0.000	0.000	0.000	0.000
36	D	39	THR	0	-0.062	-0.056	24.596	-0.234	-0.234	0.000	0.000	0.000	0.000
37	D	40	GLY	0	0.022	0.019	27.433	-0.113	-0.113	0.000	0.000	0.000	0.000
38	D	41	ILE	0	-0.014	-0.019	27.228	0.077	0.077	0.000	0.000	0.000	0.000
39	D	42	ASN	0	0.023	0.013	23.677	-0.158	-0.158	0.000	0.000	0.000	0.000
40	D	43	ASP	-1	-0.799	-0.870	24.690	-10.361	-10.361	0.000	0.000	0.000	0.000
41	D	44	LEU	0	-0.058	-0.021	20.040	-0.570	-0.570	0.000	0.000	0.000	0.000
42	D	45	ILE	0	0.028	0.030	20.071	0.478	0.478	0.000	0.000	0.000	0.000
43	D	46	SER	0	-0.080	-0.052	19.780	-0.606	-0.606	0.000	0.000	0.000	0.000
44	D	47	GLU	-1	-0.780	-0.871	16.936	-14.953	-14.953	0.000	0.000	0.000	0.000
45	D	48	SER	0	-0.024	-0.037	20.087	-0.362	-0.362	0.000	0.000	0.000	0.000
46	D	49	ASN	0	-0.032	-0.022	20.193	0.569	0.569	0.000	0.000	0.000	0.000
47	D	50	ASN	0	-0.005	-0.013	22.643	0.478	0.478	0.000	0.000	0.000	0.000
48	D	51	TRP	0	0.063	0.032	26.100	0.063	0.063	0.000	0.000	0.000	0.000
49	D	52	ASP	-1	-0.878	-0.931	28.925	-9.081	-9.081	0.000	0.000	0.000	0.000
50	D	53	GLU	-1	-0.924	-0.959	27.953	-10.051	-10.051	0.000	0.000	0.000	0.000
51	D	54	ILE	0	-0.002	-0.009	25.554	0.206	0.206	0.000	0.000	0.000	0.000
52	D	55	SER	0	-0.024	-0.015	29.147	0.269	0.269	0.000	0.000	0.000	0.000
53	D	56	LYS	1	0.878	0.931	32.379	8.515	8.515	0.000	0.000	0.000	0.000
54	D	57	PHE	0	-0.024	-0.025	28.246	0.205	0.205	0.000	0.000	0.000	0.000
55	D	58	LYS	1	0.837	0.935	28.136	10.140	10.140	0.000	0.000	0.000	0.000
56	D	59	GLY	0	-0.027	-0.014	32.523	0.290	0.290	0.000	0.000	0.000	0.000
57	D	60	LYS	1	0.867	0.949	33.445	8.402	8.402	0.000	0.000	0.000	0.000
58	D	61	LYS	1	0.954	0.985	33.132	7.869	7.869	0.000	0.000	0.000	0.000
59	D	62	LEU	0	-0.011	-0.014	28.894	0.075	0.075	0.000	0.000	0.000	0.000
60	D	63	ASP	-1	-0.756	-0.828	29.604	-9.412	-9.412	0.000	0.000	0.000	0.000
61	D	64	ILE	0	-0.016	0.001	23.244	-0.119	-0.119	0.000	0.000	0.000	0.000
62	D	65	PHE	0	-0.011	-0.014	21.517	0.056	0.056	0.000	0.000	0.000	0.000
63	D	66	GLY	0	-0.008	-0.011	19.622	-0.055	-0.055	0.000	0.000	0.000	0.000
64	D	67	ILE	0	-0.011	0.001	13.289	0.141	0.141	0.000	0.000	0.000	0.000
65	D	68	ASP	-1	-0.780	-0.886	14.083	-18.090	-18.090	0.000	0.000	0.000	0.000
66	D	69	TYR	0	-0.069	-0.090	11.022	-1.867	-1.867	0.000	0.000	0.000	0.000
67	D	70	ASN	0	-0.028	-0.027	9.749	-3.303	-3.303	0.000	0.000	0.000	0.000
68	D	71	GLY	0	-0.027	-0.019	10.410	-1.633	-1.633	0.000	0.000	0.000	0.000
69	D	72	PRO	0	0.005	-0.018	12.000	1.072	1.072	0.000	0.000	0.000	0.000
70	D	73	CYS	0	-0.040	-0.020	13.726	-0.450	-0.450	0.000	0.000	0.000	0.000
71	D	74	LYS	1	0.915	0.991	9.438	23.242	23.242	0.000	0.000	0.000	0.000
72	D	75	SER	0	0.033	0.018	15.869	0.253	0.253	0.000	0.000	0.000	0.000
73	D	76	LYS	1	0.845	0.905	16.420	12.327	12.327	0.000	0.000	0.000	0.000
74	D	77	TYR	0	0.019	0.020	15.230	0.799	0.799	0.000	0.000	0.000	0.000
75	D	78	MET	0	-0.029	0.012	15.293	-0.920	-0.920	0.000	0.000	0.000	0.000
76	D	79	TYR	0	-0.015	-0.013	12.464	0.878	0.878	0.000	0.000	0.000	0.000
77	D	80	GLY	0	0.046	0.024	17.746	0.022	0.022	0.000	0.000	0.000	0.000
78	D	81	GLY	0	0.017	0.015	21.452	0.027	0.027	0.000	0.000	0.000	0.000
79	D	82	ALA	0	-0.006	0.008	22.819	0.316	0.316	0.000	0.000	0.000	0.000
80	D	83	THR	0	-0.013	-0.016	26.179	0.072	0.072	0.000	0.000	0.000	0.000
81	D	84	LEU	0	0.021	0.005	29.652	0.056	0.056	0.000	0.000	0.000	0.000
82	D	85	SER	0	-0.057	-0.032	33.220	0.114	0.114	0.000	0.000	0.000	0.000
83	D	86	GLY	0	-0.013	-0.016	34.514	0.217	0.217	0.000	0.000	0.000	0.000
84	D	87	GLN	0	0.006	0.007	36.469	0.264	0.264	0.000	0.000	0.000	0.000
85	D	88	TYR	0	-0.066	-0.055	33.773	-0.116	-0.116	0.000	0.000	0.000	0.000
86	D	89	LEU	0	-0.002	0.011	36.040	0.252	0.252	0.000	0.000	0.000	0.000
87	D	90	ASN	0	-0.009	-0.017	39.259	-0.117	-0.117	0.000	0.000	0.000	0.000
88	D	91	SER	0	-0.011	-0.002	39.117	0.052	0.052	0.000	0.000	0.000	0.000
89	D	92	ALA	0	-0.003	-0.006	33.701	-0.070	-0.070	0.000	0.000	0.000	0.000
90	D	93	ARG	1	0.886	0.957	33.285	9.311	9.311	0.000	0.000	0.000	0.000
91	D	94	LYS	1	0.841	0.898	32.586	8.598	8.598	0.000	0.000	0.000	0.000
92	D	95	ILE	0	-0.013	-0.002	28.844	0.230	0.230	0.000	0.000	0.000	0.000
93	D	96	PRO	0	-0.026	-0.009	31.382	-0.134	-0.134	0.000	0.000	0.000	0.000
94	D	97	ILE	0	0.010	0.007	27.422	-0.232	-0.232	0.000	0.000	0.000	0.000
95	D	98	ASN	0	-0.032	-0.005	30.184	0.439	0.439	0.000	0.000	0.000	0.000
96	D	99	LEU	0	0.021	0.000	23.642	-0.395	-0.395	0.000	0.000	0.000	0.000
97	D	100	TRP	0	-0.008	-0.011	26.516	0.346	0.346	0.000	0.000	0.000	0.000
98	D	101	VAL	0	-0.001	-0.010	23.545	-0.649	-0.649	0.000	0.000	0.000	0.000
99	D	102	ASN	0	-0.003	-0.018	22.190	0.066	0.066	0.000	0.000	0.000	0.000
100	D	103	GLY	0	0.051	0.039	24.760	0.301	0.301	0.000	0.000	0.000	0.000
101	D	104	LYS	1	0.929	0.967	27.807	9.828	9.828	0.000	0.000	0.000	0.000
102	D	105	HIS	0	-0.033	-0.019	29.035	-0.267	-0.267	0.000	0.000	0.000	0.000
103	D	106	LYS	1	0.918	0.961	29.385	10.594	10.594	0.000	0.000	0.000	0.000
104	D	107	THR	0	0.052	0.032	30.917	-0.220	-0.220	0.000	0.000	0.000	0.000
105	D	108	ILE	0	-0.080	-0.041	28.073	-0.001	-0.001	0.000	0.000	0.000	0.000
106	D	109	SER	0	0.052	0.022	31.550	0.035	0.035	0.000	0.000	0.000	0.000
107	D	110	THR	0	-0.006	-0.013	28.457	0.124	0.124	0.000	0.000	0.000	0.000
108	D	111	ASP	-1	-0.755	-0.867	31.027	-9.359	-9.359	0.000	0.000	0.000	0.000
109	D	112	LYS	1	0.840	0.931	25.419	11.926	11.926	0.000	0.000	0.000	0.000
110	D	113	ILE	0	-0.027	-0.004	25.103	-0.466	-0.466	0.000	0.000	0.000	0.000
111	D	114	SER	0	-0.006	-0.001	27.645	0.394	0.394	0.000	0.000	0.000	0.000
112	D	115	THR	0	0.005	-0.008	29.214	-0.217	-0.217	0.000	0.000	0.000	0.000
113	D	116	ASN	0	0.030	0.021	31.218	-0.006	-0.006	0.000	0.000	0.000	0.000
114	D	117	LYS	1	0.889	0.959	27.806	11.198	11.198	0.000	0.000	0.000	0.000
115	D	118	LYS	1	0.911	0.965	33.754	7.725	7.725	0.000	0.000	0.000	0.000
116	D	119	LEU	0	0.010	0.019	32.365	-0.037	-0.037	0.000	0.000	0.000	0.000
117	D	120	VAL	0	-0.022	-0.011	27.124	-0.085	-0.085	0.000	0.000	0.000	0.000
118	D	121	THR	0	0.067	0.031	23.970	-0.136	-0.136	0.000	0.000	0.000	0.000
119	D	122	ALA	0	0.014	0.003	22.711	-0.111	-0.111	0.000	0.000	0.000	0.000
120	D	123	GLN	0	0.021	0.006	17.920	-0.964	-0.964	0.000	0.000	0.000	0.000
121	D	124	GLU	-1	-0.778	-0.864	20.750	-11.700	-11.700	0.000	0.000	0.000	0.000
122	D	125	ILE	0	-0.005	-0.006	23.265	-0.071	-0.071	0.000	0.000	0.000	0.000
123	D	126	ASP	-1	-0.741	-0.834	18.057	-17.004	-17.004	0.000	0.000	0.000	0.000
124	D	127	VAL	0	-0.005	0.004	17.176	-0.665	-0.665	0.000	0.000	0.000	0.000
125	D	128	LYS	1	0.805	0.902	19.229	11.437	11.437	0.000	0.000	0.000	0.000
126	D	129	LEU	0	-0.001	0.003	21.355	0.045	0.045	0.000	0.000	0.000	0.000
127	D	130	ARG	1	0.834	0.885	14.053	19.369	19.369	0.000	0.000	0.000	0.000
128	D	131	ARG	1	0.872	0.936	17.227	15.905	15.905	0.000	0.000	0.000	0.000
129	D	132	TYR	0	0.053	0.024	19.459	0.253	0.253	0.000	0.000	0.000	0.000
130	D	133	LEU	0	0.008	-0.012	19.364	0.219	0.219	0.000	0.000	0.000	0.000
131	D	134	GLN	0	0.014	0.004	14.245	-0.325	-0.325	0.000	0.000	0.000	0.000
132	D	135	GLU	-1	-0.882	-0.943	18.164	-13.350	-13.350	0.000	0.000	0.000	0.000
133	D	136	GLU	-1	-0.832	-0.898	21.292	-11.537	-11.537	0.000	0.000	0.000	0.000
134	D	137	TYR	0	0.006	-0.010	20.913	0.451	0.451	0.000	0.000	0.000	0.000
135	D	138	ASN	0	-0.014	-0.004	16.766	-0.946	-0.946	0.000	0.000	0.000	0.000
136	D	139	ILE	0	0.016	0.022	15.275	-1.078	-1.078	0.000	0.000	0.000	0.000
137	D	140	TYR	0	-0.005	-0.028	11.031	-0.821	-0.821	0.000	0.000	0.000	0.000
138	D	141	GLY	0	0.042	0.041	11.361	-2.339	-2.339	0.000	0.000	0.000	0.000
139	D	142	HIS	0	-0.004	-0.013	11.531	-1.711	-1.711	0.000	0.000	0.000	0.000
140	D	143	ASN	0	-0.072	-0.026	14.630	-0.419	-0.419	0.000	0.000	0.000	0.000
141	D	144	SER	0	0.025	0.004	17.211	-0.117	-0.117	0.000	0.000	0.000	0.000
142	D	145	THR	0	-0.026	-0.031	19.587	0.465	0.465	0.000	0.000	0.000	0.000
143	D	146	GLY	0	0.011	0.025	20.981	0.617	0.617	0.000	0.000	0.000	0.000
144	D	147	LYS	1	0.838	0.918	22.278	12.261	12.261	0.000	0.000	0.000	0.000
145	D	148	GLY	0	0.091	0.034	21.703	-0.695	-0.695	0.000	0.000	0.000	0.000
146	D	149	LYS	1	0.876	0.925	21.749	12.292	12.292	0.000	0.000	0.000	0.000
147	D	150	GLU	-1	-0.899	-0.939	23.066	-11.998	-11.998	0.000	0.000	0.000	0.000
148	D	151	TYR	0	-0.052	-0.028	20.633	-0.018	-0.018	0.000	0.000	0.000	0.000
149	D	152	GLY	0	0.005	0.022	20.219	-0.397	-0.397	0.000	0.000	0.000	0.000
150	D	153	TYR	0	-0.035	-0.040	15.797	-0.377	-0.377	0.000	0.000	0.000	0.000
151	D	154	LYS	1	0.997	1.006	14.915	14.056	14.056	0.000	0.000	0.000	0.000
152	D	155	SER	0	0.027	0.050	12.601	-1.012	-1.012	0.000	0.000	0.000	0.000
153	D	156	LYS	1	0.974	0.976	6.674	36.301	36.301	0.000	0.000	0.000	0.000
154	D	157	PHE	0	-0.014	-0.018	7.938	-4.443	-4.443	0.000	0.000	0.000	0.000
155	D	158	TYR	0	-0.008	0.006	9.825	0.731	0.731	0.000	0.000	0.000	0.000
156	D	159	SER	0	-0.006	-0.012	12.558	1.017	1.017	0.000	0.000	0.000	0.000
157	D	160	GLY	0	0.065	0.024	15.216	-0.197	-0.197	0.000	0.000	0.000	0.000
158	D	161	PHE	0	-0.054	-0.031	15.938	0.848	0.848	0.000	0.000	0.000	0.000
159	D	162	ASN	0	-0.083	-0.060	12.984	-0.904	-0.904	0.000	0.000	0.000	0.000
160	D	163	LYS	1	1.007	1.028	13.985	14.779	14.779	0.000	0.000	0.000	0.000
161	D	164	GLY	0	0.024	0.000	16.708	0.832	0.832	0.000	0.000	0.000	0.000
162	D	165	LYS	1	0.837	0.918	18.221	12.142	12.142	0.000	0.000	0.000	0.000
163	D	166	VAL	0	0.023	0.014	19.896	0.557	0.557	0.000	0.000	0.000	0.000
164	D	167	LEU	0	-0.033	-0.016	22.498	-0.213	-0.213	0.000	0.000	0.000	0.000
165	D	168	PHE	0	0.026	-0.006	22.205	0.247	0.247	0.000	0.000	0.000	0.000
166	D	169	HIS	0	-0.041	-0.033	27.059	0.388	0.388	0.000	0.000	0.000	0.000
167	D	170	LEU	0	-0.015	-0.019	29.235	0.139	0.139	0.000	0.000	0.000	0.000
168	D	171	ASN	0	-0.025	-0.019	32.700	-0.077	-0.077	0.000	0.000	0.000	0.000
169	D	172	ASP	-1	-0.904	-0.957	36.425	-8.138	-8.138	0.000	0.000	0.000	0.000
170	D	173	GLU	-1	-0.885	-0.924	32.918	-8.953	-8.953	0.000	0.000	0.000	0.000
171	D	174	LYS	1	0.876	0.927	30.952	9.062	9.062	0.000	0.000	0.000	0.000
172	D	175	SER	0	0.037	0.021	29.432	-0.267	-0.267	0.000	0.000	0.000	0.000
173	D	176	PHE	0	0.000	0.008	23.370	0.018	0.018	0.000	0.000	0.000	0.000
174	D	177	SER	0	-0.036	-0.025	22.850	-0.001	-0.001	0.000	0.000	0.000	0.000
175	D	178	TYR	0	0.042	0.025	17.630	-0.195	-0.195	0.000	0.000	0.000	0.000
176	D	179	ASP	-1	-0.813	-0.910	14.840	-20.289	-20.289	0.000	0.000	0.000	0.000
177	D	180	LEU	0	-0.023	-0.004	15.553	-0.604	-0.604	0.000	0.000	0.000	0.000
178	D	181	PHE	0	-0.015	-0.012	11.998	-1.045	-1.045	0.000	0.000	0.000	0.000
179	D	182	TYR	0	0.035	0.036	10.903	-3.210	-3.210	0.000	0.000	0.000	0.000
180	D	183	THR	0	-0.048	-0.039	5.830	-2.398	-2.398	0.000	0.000	0.000	0.000
181	D	184	GLY	0	0.019	0.021	6.087	-3.577	-3.577	0.000	0.000	0.000	0.000
182	D	185	ASP	-1	-0.838	-0.900	5.329	-35.515	-35.515	0.000	0.000	0.000	0.000
186	D	189	VAL	0	0.043	0.031	7.633	1.556	1.556	0.000	0.000	0.000	0.000
187	D	190	SER	0	-0.018	-0.005	7.121	2.528	2.528	0.000	0.000	0.000	0.000
188	D	191	PHE	0	-0.033	-0.027	5.833	1.893	1.893	0.000	0.000	0.000	0.000
189	D	192	LEU	0	-0.008	-0.012	9.803	1.536	1.536	0.000	0.000	0.000	0.000
190	D	193	LYS	1	0.895	0.954	12.483	19.332	19.332	0.000	0.000	0.000	0.000
191	D	194	ILE	0	-0.044	-0.021	14.313	1.125	1.125	0.000	0.000	0.000	0.000
192	D	195	TYR	0	-0.015	-0.020	15.623	0.442	0.442	0.000	0.000	0.000	0.000
193	D	196	GLU	-1	-0.832	-0.904	17.457	-14.975	-14.975	0.000	0.000	0.000	0.000
194	D	197	ASP	-1	-0.828	-0.914	19.438	-12.852	-12.852	0.000	0.000	0.000	0.000
195	D	198	ASN	0	-0.041	-0.030	22.156	0.348	0.348	0.000	0.000	0.000	0.000
196	D	199	LYS	1	0.949	0.996	23.563	11.325	11.325	0.000	0.000	0.000	0.000
197	D	200	ILE	0	-0.010	-0.003	25.433	-0.227	-0.227	0.000	0.000	0.000	0.000
198	D	201	ILE	0	-0.043	-0.020	27.651	0.076	0.076	0.000	0.000	0.000	0.000
199	D	202	GLU	-1	-0.773	-0.875	30.541	-8.279	-8.279	0.000	0.000	0.000	0.000
200	D	203	SER	0	-0.059	-0.057	31.921	-0.011	-0.011	0.000	0.000	0.000	0.000
201	D	204	GLU	-1	-0.905	-0.982	32.907	-8.180	-8.180	0.000	0.000	0.000	0.000
202	D	205	LYS	1	0.798	0.898	35.148	8.107	8.107	0.000	0.000	0.000	0.000
203	D	206	PHE	0	0.043	0.023	28.034	-0.179	-0.179	0.000	0.000	0.000	0.000
204	D	207	HIS	1	0.827	0.931	31.817	9.861	9.861	0.000	0.000	0.000	0.000
205	D	208	LEU	0	0.017	0.007	25.033	-0.211	-0.211	0.000	0.000	0.000	0.000
206	D	209	ASP	-1	-0.794	-0.873	27.696	-9.876	-9.876	0.000	0.000	0.000	0.000
207	D	210	VAL	0	-0.005	-0.007	22.730	-0.451	-0.451	0.000	0.000	0.000	0.000
208	D	211	GLU	-1	-0.838	-0.905	23.212	-12.157	-12.157	0.000	0.000	0.000	0.000
209	D	212	ILE	0	-0.023	-0.007	19.533	-0.867	-0.867	0.000	0.000	0.000	0.000
210	D	213	SER	0	-0.020	-0.029	19.361	0.858	0.858	0.000	0.000	0.000	0.000
211	D	214	TYR	0	0.009	-0.011	15.626	-1.098	-1.098	0.000	0.000	0.000	0.000
212	D	215	VAL	0	-0.087	-0.039	16.905	0.847	0.847	0.000	0.000	0.000	0.000
213	D	216	ASP	-2	-1.794	-1.880	17.265	-31.860	-31.860	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:4:ILE)