FMO DATABASE

FMODB ID: 3MLQL

Calculation Name: 3PZJ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

Ligand 3-letter code: EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3PZJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q7NX87

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	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2157196.857009
FMO2-HF: Nuclear repulsion	2080488.572006
FMO2-HF: Total energy	-76708.285003
FMO2-MP2: Total energy	-76932.861414

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:7:SER)

Summations of interaction energy for fragment #1(A:7: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.
-16.737	-15.086	0.023	-0.785	-0.889	-0.002

Interaction energy analysis for fragmet #1(A:7:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.913

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	9	PRO	0	0.041	0.012	3.389	-5.540	-4.079	0.024	-0.764	-0.721	-0.002
4	A	10	ILE	0	0.000	0.012	4.030	0.870	1.060	-0.001	-0.021	-0.168	0.000
5	A	11	ALA	0	0.006	0.008	7.473	1.568	1.568	0.000	0.000	0.000	0.000
6	A	12	PRO	0	0.004	0.007	11.004	0.316	0.316	0.000	0.000	0.000	0.000
7	A	13	SER	0	0.000	-0.006	13.877	0.466	0.466	0.000	0.000	0.000	0.000
8	A	14	THR	0	-0.003	-0.007	17.133	0.193	0.193	0.000	0.000	0.000	0.000
9	A	15	PRO	0	-0.001	0.004	19.637	0.316	0.316	0.000	0.000	0.000	0.000
10	A	16	LEU	0	0.016	0.001	22.896	-0.250	-0.250	0.000	0.000	0.000	0.000
11	A	17	LEU	0	0.007	0.007	22.867	0.193	0.193	0.000	0.000	0.000	0.000
12	A	18	ALA	0	0.003	-0.004	26.106	0.326	0.326	0.000	0.000	0.000	0.000
13	A	19	GLY	0	0.007	0.002	29.813	0.033	0.033	0.000	0.000	0.000	0.000
14	A	20	TRP	0	-0.022	0.001	27.019	0.043	0.043	0.000	0.000	0.000	0.000
15	A	21	ARG	1	0.942	0.963	29.665	9.150	9.150	0.000	0.000	0.000	0.000
16	A	22	SER	0	-0.011	-0.009	30.197	-0.299	-0.299	0.000	0.000	0.000	0.000
17	A	23	ALA	0	0.027	0.039	29.903	0.287	0.287	0.000	0.000	0.000	0.000
18	A	24	GLY	0	0.013	0.009	31.798	0.184	0.184	0.000	0.000	0.000	0.000
19	A	25	LYS	1	0.845	0.910	33.931	7.801	7.801	0.000	0.000	0.000	0.000
20	A	26	ALA	0	0.035	0.017	35.347	0.073	0.073	0.000	0.000	0.000	0.000
21	A	27	PRO	0	0.012	0.009	36.847	0.188	0.188	0.000	0.000	0.000	0.000
22	A	28	GLU	-1	-0.794	-0.869	40.476	-7.730	-7.730	0.000	0.000	0.000	0.000
23	A	29	ALA	0	-0.036	-0.022	43.531	0.197	0.197	0.000	0.000	0.000	0.000
24	A	30	ALA	0	-0.030	-0.011	43.489	-0.164	-0.164	0.000	0.000	0.000	0.000
25	A	31	ILE	0	0.035	0.025	38.365	0.097	0.097	0.000	0.000	0.000	0.000
26	A	32	ARG	1	0.877	0.937	42.563	6.754	6.754	0.000	0.000	0.000	0.000
27	A	33	GLY	0	0.042	0.031	42.789	-0.160	-0.160	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-0.920	-0.966	43.398	-6.620	-6.620	0.000	0.000	0.000	0.000
29	A	35	ALA	0	-0.006	-0.011	44.802	0.180	0.180	0.000	0.000	0.000	0.000
30	A	36	VAL	0	-0.035	-0.006	41.251	0.100	0.100	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.031	-0.010	44.186	0.068	0.068	0.000	0.000	0.000	0.000
32	A	38	LEU	0	0.015	0.013	37.763	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	39	GLN	0	0.015	-0.004	42.274	0.048	0.048	0.000	0.000	0.000	0.000
34	A	40	PRO	0	0.018	0.004	42.395	-0.141	-0.141	0.000	0.000	0.000	0.000
35	A	41	LEU	0	-0.046	-0.011	40.577	0.179	0.179	0.000	0.000	0.000	0.000
36	A	42	ASP	-1	-0.808	-0.903	43.365	-6.553	-6.553	0.000	0.000	0.000	0.000
37	A	43	ALA	0	0.019	-0.002	43.675	0.091	0.091	0.000	0.000	0.000	0.000
38	A	44	PRO	0	0.011	-0.006	45.564	0.026	0.026	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.869	0.952	49.180	6.493	6.493	0.000	0.000	0.000	0.000
40	A	46	HIS	0	0.015	-0.005	46.106	0.017	0.017	0.000	0.000	0.000	0.000
41	A	47	GLY	0	0.036	0.021	45.857	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	48	ALA	0	0.068	0.025	46.868	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	49	ALA	0	-0.060	-0.026	49.005	0.042	0.042	0.000	0.000	0.000	0.000
44	A	50	LEU	0	-0.012	-0.022	42.724	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	51	PHE	0	0.012	0.026	44.806	-0.119	-0.119	0.000	0.000	0.000	0.000
46	A	52	ARG	1	0.897	0.938	46.258	6.081	6.081	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.090	-0.023	43.724	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	54	PHE	0	-0.041	-0.038	40.494	-0.135	-0.135	0.000	0.000	0.000	0.000
49	A	55	ALA	0	-0.003	0.007	44.057	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	56	GLY	0	-0.018	0.009	46.595	0.097	0.097	0.000	0.000	0.000	0.000
51	A	57	ASP	-1	-0.882	-0.923	42.412	-7.593	-7.593	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.849	-0.938	41.409	-7.521	-7.521	0.000	0.000	0.000	0.000
53	A	59	SER	0	-0.095	-0.072	38.700	-0.318	-0.318	0.000	0.000	0.000	0.000
54	A	60	HIS	0	-0.009	-0.005	36.974	-0.397	-0.397	0.000	0.000	0.000	0.000
55	A	61	TRP	0	0.019	0.012	35.875	-0.371	-0.371	0.000	0.000	0.000	0.000
56	A	62	GLU	-1	-0.910	-0.945	33.289	-9.699	-9.699	0.000	0.000	0.000	0.000
57	A	63	HIS	0	-0.086	-0.054	29.275	-0.588	-0.588	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.002	0.007	29.518	-0.480	-0.480	0.000	0.000	0.000	0.000
59	A	65	PRO	0	-0.058	-0.029	29.637	0.107	0.107	0.000	0.000	0.000	0.000
60	A	66	TYR	0	0.005	0.008	31.568	0.119	0.119	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.061	0.049	35.381	-0.107	-0.107	0.000	0.000	0.000	0.000
62	A	68	PRO	0	-0.012	-0.023	37.691	-0.272	-0.272	0.000	0.000	0.000	0.000
63	A	69	PHE	0	-0.043	-0.034	38.735	-0.123	-0.123	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.924	-0.956	43.681	-6.711	-6.711	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.856	-0.927	47.074	-6.308	-6.308	0.000	0.000	0.000	0.000
66	A	72	GLU	-1	-0.839	-0.937	47.362	-6.317	-6.317	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.851	-0.914	48.065	-6.289	-6.289	0.000	0.000	0.000	0.000
68	A	74	ALA	0	-0.011	0.007	45.070	-0.152	-0.152	0.000	0.000	0.000	0.000
69	A	75	PHE	0	-0.056	-0.033	40.861	-0.229	-0.229	0.000	0.000	0.000	0.000
70	A	76	ILE	0	0.010	0.001	43.438	-0.179	-0.179	0.000	0.000	0.000	0.000
71	A	77	THR	0	-0.025	-0.023	43.685	-0.074	-0.074	0.000	0.000	0.000	0.000
72	A	78	TRP	0	-0.018	-0.010	35.646	-0.114	-0.114	0.000	0.000	0.000	0.000
73	A	79	LEU	0	0.001	0.012	39.808	-0.205	-0.205	0.000	0.000	0.000	0.000
74	A	80	ALA	0	-0.008	-0.005	40.843	-0.122	-0.122	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.033	-0.021	39.402	-0.076	-0.076	0.000	0.000	0.000	0.000
76	A	82	THR	0	-0.045	-0.031	35.164	-0.270	-0.270	0.000	0.000	0.000	0.000
77	A	83	VAL	0	-0.038	-0.035	36.814	-0.201	-0.201	0.000	0.000	0.000	0.000
78	A	84	ALA	0	-0.017	0.008	39.344	0.026	0.026	0.000	0.000	0.000	0.000
79	A	85	GLN	0	-0.071	-0.021	31.825	0.019	0.019	0.000	0.000	0.000	0.000
80	A	86	SER	0	0.041	0.007	34.240	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.907	-0.940	29.964	-10.265	-10.265	0.000	0.000	0.000	0.000
82	A	88	THR	0	-0.047	-0.045	31.645	-0.430	-0.430	0.000	0.000	0.000	0.000
83	A	89	ALA	0	-0.011	0.005	33.912	0.269	0.269	0.000	0.000	0.000	0.000
84	A	90	LEU	0	-0.007	0.003	35.556	-0.212	-0.212	0.000	0.000	0.000	0.000
85	A	91	TYR	0	-0.012	-0.035	36.874	0.117	0.117	0.000	0.000	0.000	0.000
86	A	92	VAL	0	0.006	-0.006	39.700	-0.135	-0.135	0.000	0.000	0.000	0.000
87	A	93	VAL	0	-0.030	-0.014	39.330	0.043	0.043	0.000	0.000	0.000	0.000
88	A	94	CYS	0	-0.006	0.011	42.352	0.128	0.128	0.000	0.000	0.000	0.000
89	A	95	ALA	0	0.045	0.012	45.435	-0.122	-0.122	0.000	0.000	0.000	0.000
90	A	96	LYS	1	0.791	0.895	47.640	6.744	6.744	0.000	0.000	0.000	0.000
91	A	97	ASP	-1	-0.902	-0.965	48.740	-6.277	-6.277	0.000	0.000	0.000	0.000
92	A	98	SER	0	-0.037	0.001	50.243	0.126	0.126	0.000	0.000	0.000	0.000
93	A	99	ASP	-1	-0.905	-0.964	49.938	-6.137	-6.137	0.000	0.000	0.000	0.000
94	A	100	GLN	0	-0.052	-0.020	49.804	-0.115	-0.115	0.000	0.000	0.000	0.000
95	A	101	ALA	0	0.009	-0.005	45.664	-0.122	-0.122	0.000	0.000	0.000	0.000
96	A	102	LEU	0	0.012	0.008	44.123	0.029	0.029	0.000	0.000	0.000	0.000
97	A	103	GLY	0	0.034	0.001	40.922	-0.128	-0.128	0.000	0.000	0.000	0.000
98	A	104	PHE	0	-0.011	-0.001	37.305	0.144	0.144	0.000	0.000	0.000	0.000
99	A	105	LEU	0	-0.017	-0.001	33.616	-0.185	-0.185	0.000	0.000	0.000	0.000
100	A	106	GLY	0	0.016	0.003	33.766	0.291	0.291	0.000	0.000	0.000	0.000
101	A	107	TYR	0	-0.011	-0.021	30.806	-0.197	-0.197	0.000	0.000	0.000	0.000
102	A	108	ARG	1	0.837	0.910	26.190	11.551	11.551	0.000	0.000	0.000	0.000
103	A	109	GLN	0	0.017	0.011	25.230	-0.097	-0.097	0.000	0.000	0.000	0.000
104	A	110	MET	0	-0.015	0.009	26.918	-0.275	-0.275	0.000	0.000	0.000	0.000
105	A	111	VAL	0	-0.024	-0.014	24.842	0.170	0.170	0.000	0.000	0.000	0.000
106	A	112	GLN	0	0.006	-0.014	27.189	-0.176	-0.176	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.015	-0.011	27.685	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	114	HIS	0	-0.020	-0.017	22.475	-0.348	-0.348	0.000	0.000	0.000	0.000
109	A	115	GLY	0	0.017	0.031	24.204	-0.351	-0.351	0.000	0.000	0.000	0.000
110	A	116	ALA	0	-0.011	0.004	22.805	-0.242	-0.242	0.000	0.000	0.000	0.000
111	A	117	ILE	0	0.020	0.013	24.756	0.491	0.491	0.000	0.000	0.000	0.000
112	A	118	GLU	-1	-0.844	-0.904	24.822	-12.752	-12.752	0.000	0.000	0.000	0.000
113	A	119	ILE	0	0.007	0.006	26.517	0.522	0.522	0.000	0.000	0.000	0.000
114	A	120	GLY	0	0.012	-0.015	27.886	-0.409	-0.409	0.000	0.000	0.000	0.000
115	A	121	HIS	0	0.020	0.010	29.963	0.272	0.272	0.000	0.000	0.000	0.000
116	A	122	VAL	0	-0.015	0.015	31.172	0.306	0.306	0.000	0.000	0.000	0.000
117	A	123	ASN	0	-0.024	-0.008	33.790	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	124	PHE	0	0.014	-0.011	35.766	0.197	0.197	0.000	0.000	0.000	0.000
119	A	125	SER	0	0.077	0.027	38.817	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	126	PRO	0	0.018	-0.013	41.418	-0.116	-0.116	0.000	0.000	0.000	0.000
121	A	127	ALA	0	0.012	0.014	42.675	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	128	LEU	0	0.006	0.030	39.907	0.014	0.014	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.939	0.971	33.672	8.786	8.786	0.000	0.000	0.000	0.000
124	A	130	ARG	0	-0.030	-0.028	31.753	0.090	0.090	0.000	0.000	0.000	0.000
125	A	131	THR	0	0.035	0.024	38.020	0.085	0.085	0.000	0.000	0.000	0.000
126	A	132	ARG	1	0.846	0.889	39.039	7.602	7.602	0.000	0.000	0.000	0.000
127	A	133	LEU	0	0.039	0.023	40.663	-0.050	-0.050	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.033	0.015	36.831	-0.113	-0.113	0.000	0.000	0.000	0.000
129	A	135	THR	0	-0.035	-0.032	35.008	-0.275	-0.275	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.752	-0.851	35.859	-7.799	-7.799	0.000	0.000	0.000	0.000
131	A	137	ALA	0	0.031	0.012	37.534	-0.063	-0.063	0.000	0.000	0.000	0.000
132	A	138	VAL	0	0.003	-0.001	30.952	-0.112	-0.112	0.000	0.000	0.000	0.000
133	A	139	PHE	0	0.012	0.010	33.097	-0.146	-0.146	0.000	0.000	0.000	0.000
134	A	140	LEU	0	0.018	0.005	34.487	-0.055	-0.055	0.000	0.000	0.000	0.000
135	A	141	LEU	0	0.001	0.024	33.045	0.027	0.027	0.000	0.000	0.000	0.000
136	A	142	LEU	0	0.014	0.019	27.955	-0.157	-0.157	0.000	0.000	0.000	0.000
137	A	143	LYS	1	0.943	0.991	31.543	8.197	8.197	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.041	-0.033	34.368	0.109	0.109	0.000	0.000	0.000	0.000
139	A	145	ALA	0	0.008	0.008	30.255	0.051	0.051	0.000	0.000	0.000	0.000
140	A	146	PHE	0	0.023	0.007	26.532	-0.058	-0.058	0.000	0.000	0.000	0.000
141	A	147	GLU	-1	-0.895	-0.955	31.551	-8.446	-8.446	0.000	0.000	0.000	0.000
142	A	148	LEU	0	-0.081	-0.033	34.065	0.215	0.215	0.000	0.000	0.000	0.000
143	A	149	GLY	0	-0.010	-0.002	31.576	0.008	0.008	0.000	0.000	0.000	0.000
144	A	150	TYR	0	-0.100	-0.078	27.740	-0.366	-0.366	0.000	0.000	0.000	0.000
145	A	151	ARG	1	0.899	0.952	21.009	13.768	13.768	0.000	0.000	0.000	0.000
146	A	152	ARG	1	0.700	0.804	17.615	16.223	16.223	0.000	0.000	0.000	0.000
147	A	153	CYS	0	0.006	0.025	23.696	0.467	0.467	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.773	-0.876	20.115	-15.760	-15.760	0.000	0.000	0.000	0.000
149	A	155	TRP	0	0.015	0.010	22.799	0.809	0.809	0.000	0.000	0.000	0.000
150	A	156	ARG	1	0.839	0.893	19.466	14.071	14.071	0.000	0.000	0.000	0.000
151	A	157	CYS	0	-0.087	-0.033	23.147	0.575	0.575	0.000	0.000	0.000	0.000
152	A	158	ASP	-1	-0.781	-0.891	23.222	-12.497	-12.497	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.004	-0.007	21.133	0.127	0.127	0.000	0.000	0.000	0.000
154	A	160	ARG	1	0.859	0.925	22.829	10.885	10.885	0.000	0.000	0.000	0.000
155	A	161	ASN	0	0.022	0.020	26.116	0.567	0.567	0.000	0.000	0.000	0.000
156	A	162	ALA	0	0.031	0.006	26.584	-0.197	-0.197	0.000	0.000	0.000	0.000
157	A	163	ALA	0	0.006	0.004	27.628	-0.071	-0.071	0.000	0.000	0.000	0.000
158	A	164	SER	0	0.044	0.027	27.468	0.059	0.059	0.000	0.000	0.000	0.000
159	A	165	ALA	0	0.040	0.013	23.593	-0.195	-0.195	0.000	0.000	0.000	0.000
160	A	166	ALA	0	-0.031	-0.022	25.060	-0.259	-0.259	0.000	0.000	0.000	0.000
161	A	167	ALA	0	-0.037	-0.013	27.516	0.161	0.161	0.000	0.000	0.000	0.000
162	A	168	ALA	0	0.010	0.018	24.128	0.078	0.078	0.000	0.000	0.000	0.000
163	A	169	ARG	1	0.992	0.989	18.483	15.421	15.421	0.000	0.000	0.000	0.000
164	A	170	ARG	1	0.869	0.948	25.181	10.257	10.257	0.000	0.000	0.000	0.000
165	A	171	PHE	0	-0.039	-0.033	28.591	0.393	0.393	0.000	0.000	0.000	0.000
166	A	172	GLY	0	0.066	0.046	26.047	0.122	0.122	0.000	0.000	0.000	0.000
167	A	173	PHE	0	-0.032	-0.004	22.977	-0.304	-0.304	0.000	0.000	0.000	0.000
168	A	174	GLN	0	0.021	0.015	18.621	-0.575	-0.575	0.000	0.000	0.000	0.000
169	A	175	PHE	0	-0.079	-0.054	14.998	-0.064	-0.064	0.000	0.000	0.000	0.000
170	A	176	GLU	-1	-0.756	-0.817	14.320	-19.180	-19.180	0.000	0.000	0.000	0.000
171	A	177	GLY	0	-0.010	-0.006	12.707	-2.320	-2.320	0.000	0.000	0.000	0.000
172	A	178	THR	0	-0.025	-0.030	13.873	1.274	1.274	0.000	0.000	0.000	0.000
173	A	179	LEU	0	-0.013	-0.003	14.515	-1.078	-1.078	0.000	0.000	0.000	0.000
174	A	180	ARG	1	0.957	0.966	12.320	22.696	22.696	0.000	0.000	0.000	0.000
175	A	181	GLN	0	-0.029	-0.029	17.268	0.004	0.004	0.000	0.000	0.000	0.000
176	A	182	ALA	0	-0.029	0.010	19.578	0.178	0.178	0.000	0.000	0.000	0.000
177	A	183	MET	0	-0.007	-0.008	20.940	0.400	0.400	0.000	0.000	0.000	0.000
178	A	184	VAL	0	0.006	0.016	24.757	-0.107	-0.107	0.000	0.000	0.000	0.000
179	A	185	VAL	0	0.025	0.006	27.680	0.212	0.212	0.000	0.000	0.000	0.000
180	A	186	LYS	1	0.813	0.896	30.023	9.072	9.072	0.000	0.000	0.000	0.000
181	A	187	ARG	1	0.939	0.969	32.652	8.644	8.644	0.000	0.000	0.000	0.000
182	A	188	ARG	1	0.966	0.996	28.128	10.558	10.558	0.000	0.000	0.000	0.000
183	A	189	ASN	0	0.030	-0.006	21.928	-0.053	-0.053	0.000	0.000	0.000	0.000
184	A	190	ARG	1	0.889	0.949	23.809	12.459	12.459	0.000	0.000	0.000	0.000
185	A	191	ASP	-1	-0.791	-0.873	19.341	-15.806	-15.806	0.000	0.000	0.000	0.000
186	A	192	THR	0	-0.048	-0.027	19.696	0.991	0.991	0.000	0.000	0.000	0.000
187	A	193	HIS	0	-0.009	0.022	18.660	-1.544	-1.544	0.000	0.000	0.000	0.000
188	A	194	VAL	0	-0.008	-0.011	17.001	0.897	0.897	0.000	0.000	0.000	0.000
189	A	195	PHE	0	-0.006	-0.013	17.901	-0.870	-0.870	0.000	0.000	0.000	0.000
190	A	196	SER	0	-0.065	-0.053	18.639	0.661	0.661	0.000	0.000	0.000	0.000
191	A	197	MET	0	0.052	0.045	21.157	0.099	0.099	0.000	0.000	0.000	0.000
192	A	198	LEU	0	-0.018	-0.021	18.783	0.162	0.162	0.000	0.000	0.000	0.000
193	A	199	ASP	-1	-0.788	-0.910	23.366	-12.617	-12.617	0.000	0.000	0.000	0.000
194	A	200	GLY	0	-0.026	-0.017	24.805	0.334	0.334	0.000	0.000	0.000	0.000
195	A	201	GLU	-1	-0.931	-0.971	21.075	-15.248	-15.248	0.000	0.000	0.000	0.000
196	A	202	TRP	0	-0.013	-0.013	25.442	0.339	0.339	0.000	0.000	0.000	0.000
197	A	203	ASP	-1	-0.973	-0.983	28.819	-10.292	-10.292	0.000	0.000	0.000	0.000
198	A	204	ALA	-1	-1.023	-0.988	27.595	-10.463	-10.463	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:SER)