FMO DATABASE

FMODB ID: 3GL2L

Calculation Name: 1E4C-P-Xray549

Preferred Name:

Target Type:

Ligand Name: sulfate ion | beta-mercaptoethanol | zinc ion

Ligand 3-letter code: SO4 | BME | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1E4C

Chain ID: P

ChEMBL ID:

UniProt ID: P0AB87

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	206
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-2346938.108283
FMO2-HF: Nuclear repulsion	2266661.45525
FMO2-HF: Total energy	-80276.653033
FMO2-MP2: Total energy	-80508.922795

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(P:1:MET)

Summations of interaction energy for fragment #1(P:1:MET)

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.
12.297	14.758	-0.011	-0.963	-1.485	0.001

Interaction energy analysis for fragmet #1(P:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.872 / q_NPA : 0.926

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	P	3	ARG	1	0.920	0.918	3.847	24.702	26.469	-0.021	-0.832	-0.914	0.001
5	P	5	LYS	1	0.758	0.881	3.953	41.701	41.876	0.000	-0.025	-0.149	0.000
6	P	6	LEU	0	0.068	0.033	3.571	2.031	2.550	0.010	-0.106	-0.422	0.000
4	P	4	ASN	0	-0.037	-0.034	6.673	4.678	4.678	0.000	0.000	0.000	0.000
7	P	7	ALA	0	0.012	0.011	6.104	3.772	3.772	0.000	0.000	0.000	0.000
8	P	8	ARG	1	0.986	0.992	9.094	29.458	29.458	0.000	0.000	0.000	0.000
9	P	9	GLN	0	0.050	0.030	5.595	-2.884	-2.884	0.000	0.000	0.000	0.000
10	P	10	ILE	0	0.017	0.029	9.850	1.987	1.987	0.000	0.000	0.000	0.000
11	P	11	ILE	0	0.020	0.018	11.968	1.719	1.719	0.000	0.000	0.000	0.000
12	P	12	ASP	-1	-0.901	-0.951	12.723	-20.562	-20.562	0.000	0.000	0.000	0.000
13	P	13	THR	0	-0.034	-0.036	12.690	1.139	1.139	0.000	0.000	0.000	0.000
14	P	14	CYS	0	-0.039	-0.024	15.296	1.286	1.286	0.000	0.000	0.000	0.000
15	P	15	LEU	0	-0.029	-0.002	17.702	1.124	1.124	0.000	0.000	0.000	0.000
16	P	16	GLU	-1	-0.866	-0.946	18.090	-13.927	-13.927	0.000	0.000	0.000	0.000
17	P	17	MET	0	-0.019	-0.002	19.208	0.764	0.764	0.000	0.000	0.000	0.000
18	P	18	THR	0	-0.041	-0.024	21.011	0.789	0.789	0.000	0.000	0.000	0.000
19	P	19	ARG	1	0.874	0.944	21.306	14.365	14.365	0.000	0.000	0.000	0.000
20	P	20	LEU	0	-0.020	-0.003	21.361	0.466	0.466	0.000	0.000	0.000	0.000
21	P	21	GLY	0	-0.011	0.004	25.076	0.350	0.350	0.000	0.000	0.000	0.000
22	P	22	LEU	0	-0.028	-0.007	22.647	0.243	0.243	0.000	0.000	0.000	0.000
23	P	23	ASN	0	-0.035	-0.036	23.054	0.196	0.196	0.000	0.000	0.000	0.000
24	P	24	GLN	0	0.008	0.007	25.103	0.254	0.254	0.000	0.000	0.000	0.000
25	P	25	GLY	0	0.023	0.009	27.732	0.037	0.037	0.000	0.000	0.000	0.000
26	P	26	THR	0	-0.055	-0.037	25.032	-0.371	-0.371	0.000	0.000	0.000	0.000
27	P	27	ALA	0	0.002	0.015	25.462	-0.153	-0.153	0.000	0.000	0.000	0.000
28	P	28	GLY	0	0.008	0.018	22.396	-0.067	-0.067	0.000	0.000	0.000	0.000
29	P	29	ASN	0	-0.080	-0.056	19.315	-0.363	-0.363	0.000	0.000	0.000	0.000
30	P	30	VAL	0	0.024	0.011	13.655	0.057	0.057	0.000	0.000	0.000	0.000
31	P	31	SER	0	-0.005	-0.013	13.004	-0.502	-0.502	0.000	0.000	0.000	0.000
32	P	32	VAL	0	-0.008	-0.011	7.130	-0.587	-0.587	0.000	0.000	0.000	0.000
33	P	33	ARG	1	0.861	0.943	8.997	21.353	21.353	0.000	0.000	0.000	0.000
34	P	34	TYR	0	-0.068	-0.054	4.930	-3.012	-3.012	0.000	0.000	0.000	0.000
35	P	35	GLN	0	-0.039	-0.024	7.195	0.825	0.825	0.000	0.000	0.000	0.000
36	P	36	ASP	-1	-0.819	-0.911	9.111	-19.866	-19.866	0.000	0.000	0.000	0.000
37	P	37	GLY	0	0.024	0.021	11.658	1.546	1.546	0.000	0.000	0.000	0.000
38	P	38	MET	0	-0.062	-0.022	10.828	-1.104	-1.104	0.000	0.000	0.000	0.000
39	P	39	LEU	0	-0.045	-0.009	7.584	0.186	0.186	0.000	0.000	0.000	0.000
40	P	40	ILE	0	0.000	-0.009	11.459	-0.015	-0.015	0.000	0.000	0.000	0.000
41	P	41	THR	0	0.049	0.033	14.624	0.028	0.028	0.000	0.000	0.000	0.000
42	P	42	PRO	0	-0.008	0.006	17.099	0.469	0.469	0.000	0.000	0.000	0.000
43	P	43	THR	0	0.017	-0.013	20.451	0.141	0.141	0.000	0.000	0.000	0.000
44	P	44	GLY	0	0.001	0.005	23.897	0.069	0.069	0.000	0.000	0.000	0.000
45	P	45	ILE	0	-0.014	0.001	20.853	0.375	0.375	0.000	0.000	0.000	0.000
46	P	46	PRO	0	0.001	0.013	23.129	-0.315	-0.315	0.000	0.000	0.000	0.000
47	P	47	TYR	0	0.084	0.026	20.616	-0.421	-0.421	0.000	0.000	0.000	0.000
48	P	48	GLU	-1	-0.848	-0.920	20.619	-12.623	-12.623	0.000	0.000	0.000	0.000
49	P	49	LYS	1	0.793	0.878	23.022	12.813	12.813	0.000	0.000	0.000	0.000
50	P	50	LEU	0	0.017	0.019	17.144	-0.137	-0.137	0.000	0.000	0.000	0.000
51	P	51	THR	0	-0.004	-0.015	16.975	-0.119	-0.119	0.000	0.000	0.000	0.000
52	P	52	GLU	-1	-0.861	-0.958	11.711	-21.503	-21.503	0.000	0.000	0.000	0.000
53	P	53	SER	0	-0.030	-0.013	13.842	-0.523	-0.523	0.000	0.000	0.000	0.000
54	P	54	HIS	0	-0.001	0.010	16.348	-0.107	-0.107	0.000	0.000	0.000	0.000
55	P	55	ILE	0	-0.046	-0.004	11.588	0.403	0.403	0.000	0.000	0.000	0.000
56	P	56	VAL	0	0.018	0.011	14.585	-0.650	-0.650	0.000	0.000	0.000	0.000
57	P	57	PHE	0	-0.047	-0.022	11.192	-1.316	-1.316	0.000	0.000	0.000	0.000
58	P	58	ILE	0	-0.012	-0.011	14.165	1.445	1.445	0.000	0.000	0.000	0.000
59	P	59	ASP	-1	-0.790	-0.894	14.579	-16.295	-16.295	0.000	0.000	0.000	0.000
60	P	60	GLY	0	0.073	0.024	15.954	0.523	0.523	0.000	0.000	0.000	0.000
61	P	61	ASN	0	-0.131	-0.060	17.012	1.083	1.083	0.000	0.000	0.000	0.000
62	P	62	GLY	0	-0.022	-0.023	19.155	0.767	0.767	0.000	0.000	0.000	0.000
63	P	63	LYS	1	0.870	0.943	19.891	14.096	14.096	0.000	0.000	0.000	0.000
64	P	64	HIS	0	-0.007	-0.008	18.801	-0.958	-0.958	0.000	0.000	0.000	0.000
65	P	65	GLU	-1	-0.778	-0.847	15.672	-19.644	-19.644	0.000	0.000	0.000	0.000
66	P	66	GLU	-1	-0.938	-0.970	19.042	-12.929	-12.929	0.000	0.000	0.000	0.000
67	P	67	GLY	0	0.015	0.002	20.815	-0.547	-0.547	0.000	0.000	0.000	0.000
68	P	68	LYS	1	0.801	0.920	15.789	18.353	18.353	0.000	0.000	0.000	0.000
69	P	69	LEU	0	0.026	0.012	21.460	0.619	0.619	0.000	0.000	0.000	0.000
70	P	70	PRO	0	0.041	0.021	21.656	-0.592	-0.592	0.000	0.000	0.000	0.000
71	P	71	GLN	0	0.027	0.016	19.761	0.674	0.674	0.000	0.000	0.000	0.000
72	P	72	SER	0	-0.023	-0.030	22.147	0.083	0.083	0.000	0.000	0.000	0.000
73	P	73	GLU	-1	-0.747	-0.882	23.156	-11.770	-11.770	0.000	0.000	0.000	0.000
74	P	74	TRP	0	-0.038	-0.013	19.616	-0.284	-0.284	0.000	0.000	0.000	0.000
75	P	75	ARG	1	0.905	0.961	19.910	10.986	10.986	0.000	0.000	0.000	0.000
76	P	76	PHE	0	0.082	0.036	21.436	-0.189	-0.189	0.000	0.000	0.000	0.000
77	P	77	HIS	0	0.005	0.027	16.528	-0.898	-0.898	0.000	0.000	0.000	0.000
78	P	78	MET	0	0.021	0.013	17.059	-0.548	-0.548	0.000	0.000	0.000	0.000
79	P	79	ALA	0	-0.012	-0.009	18.106	-0.092	-0.092	0.000	0.000	0.000	0.000
80	P	80	ALA	0	0.039	0.023	18.205	0.219	0.219	0.000	0.000	0.000	0.000
81	P	81	TYR	0	-0.034	-0.040	12.396	-0.513	-0.513	0.000	0.000	0.000	0.000
82	P	82	GLN	0	-0.015	-0.010	16.133	-0.526	-0.526	0.000	0.000	0.000	0.000
83	P	83	SER	0	-0.095	-0.049	18.956	0.482	0.482	0.000	0.000	0.000	0.000
84	P	84	ARG	1	0.835	0.908	17.302	14.657	14.657	0.000	0.000	0.000	0.000
85	P	85	PRO	0	-0.002	-0.017	14.959	-0.892	-0.892	0.000	0.000	0.000	0.000
86	P	86	ASP	-1	-0.826	-0.897	12.874	-17.111	-17.111	0.000	0.000	0.000	0.000
87	P	87	ALA	0	-0.014	0.017	12.664	-0.897	-0.897	0.000	0.000	0.000	0.000
88	P	88	ASN	0	-0.033	-0.044	8.472	-0.351	-0.351	0.000	0.000	0.000	0.000
89	P	89	ALA	0	-0.031	-0.008	9.672	-1.912	-1.912	0.000	0.000	0.000	0.000
90	P	90	VAL	0	-0.002	0.005	11.994	1.318	1.318	0.000	0.000	0.000	0.000
91	P	91	VAL	0	0.004	-0.001	15.541	-0.510	-0.510	0.000	0.000	0.000	0.000
92	P	92	HIS	1	0.798	0.896	18.018	13.078	13.078	0.000	0.000	0.000	0.000
93	P	93	ASN	0	0.038	-0.006	21.377	0.132	0.132	0.000	0.000	0.000	0.000
94	P	94	HIS	0	0.037	0.012	24.332	0.063	0.063	0.000	0.000	0.000	0.000
95	P	95	ALA	0	0.058	0.049	26.653	0.300	0.300	0.000	0.000	0.000	0.000
96	P	96	VAL	0	0.029	0.027	28.564	0.197	0.197	0.000	0.000	0.000	0.000
97	P	97	HIS	0	-0.044	-0.036	31.954	0.557	0.557	0.000	0.000	0.000	0.000
98	P	98	CYS	0	-0.035	-0.022	28.539	0.113	0.113	0.000	0.000	0.000	0.000
99	P	99	THR	0	-0.003	-0.022	30.656	0.112	0.112	0.000	0.000	0.000	0.000
100	P	100	ALA	0	0.011	0.023	32.382	0.223	0.223	0.000	0.000	0.000	0.000
101	P	101	VAL	0	0.008	-0.005	33.713	0.246	0.246	0.000	0.000	0.000	0.000
102	P	102	SER	0	-0.021	-0.027	32.128	0.131	0.131	0.000	0.000	0.000	0.000
103	P	103	ILE	0	-0.028	-0.016	34.212	0.134	0.134	0.000	0.000	0.000	0.000
104	P	104	LEU	0	-0.062	-0.026	37.408	0.226	0.226	0.000	0.000	0.000	0.000
105	P	105	ASN	0	-0.023	-0.017	36.369	-0.067	-0.067	0.000	0.000	0.000	0.000
106	P	106	ARG	1	0.783	0.877	36.853	7.528	7.528	0.000	0.000	0.000	0.000
107	P	107	SER	0	0.002	0.003	33.683	-0.182	-0.182	0.000	0.000	0.000	0.000
108	P	108	ILE	0	0.005	0.004	30.725	0.229	0.229	0.000	0.000	0.000	0.000
109	P	109	PRO	0	0.022	0.015	32.994	-0.235	-0.235	0.000	0.000	0.000	0.000
110	P	110	ALA	0	0.082	0.038	33.712	-0.154	-0.154	0.000	0.000	0.000	0.000
111	P	111	ILE	0	-0.041	-0.021	34.752	0.160	0.160	0.000	0.000	0.000	0.000
112	P	112	HIS	0	0.016	0.007	31.524	0.003	0.003	0.000	0.000	0.000	0.000
113	P	113	TYR	0	0.084	0.033	28.943	-0.017	-0.017	0.000	0.000	0.000	0.000
114	P	114	MET	0	0.014	0.002	25.022	-0.186	-0.186	0.000	0.000	0.000	0.000
115	P	115	ILE	0	-0.077	-0.013	27.044	-0.422	-0.422	0.000	0.000	0.000	0.000
116	P	116	ALA	0	0.040	0.027	27.092	-0.255	-0.255	0.000	0.000	0.000	0.000
117	P	117	ALA	0	0.003	0.008	22.733	-0.380	-0.380	0.000	0.000	0.000	0.000
118	P	118	ALA	0	-0.038	-0.020	22.096	-0.646	-0.646	0.000	0.000	0.000	0.000
119	P	119	GLY	0	-0.008	-0.012	23.927	-0.169	-0.169	0.000	0.000	0.000	0.000
120	P	120	GLY	0	-0.016	-0.020	24.469	0.205	0.205	0.000	0.000	0.000	0.000
121	P	121	ASN	0	-0.009	-0.014	28.307	-0.336	-0.336	0.000	0.000	0.000	0.000
122	P	122	SER	0	0.022	0.001	30.187	0.162	0.162	0.000	0.000	0.000	0.000
123	P	123	ILE	0	0.000	0.027	26.847	-0.410	-0.410	0.000	0.000	0.000	0.000
124	P	124	PRO	0	0.000	0.002	27.826	0.424	0.424	0.000	0.000	0.000	0.000
125	P	125	CYS	0	0.003	0.003	30.049	-0.270	-0.270	0.000	0.000	0.000	0.000
126	P	126	ALA	0	-0.014	0.003	28.949	0.201	0.201	0.000	0.000	0.000	0.000
127	P	127	PRO	0	0.011	-0.008	31.038	0.029	0.029	0.000	0.000	0.000	0.000
128	P	128	TYR	0	-0.013	0.003	32.527	-0.274	-0.274	0.000	0.000	0.000	0.000
129	P	129	ALA	0	0.027	0.018	32.251	0.206	0.206	0.000	0.000	0.000	0.000
130	P	130	THR	0	0.010	0.001	32.200	-0.176	-0.176	0.000	0.000	0.000	0.000
131	P	131	PHE	0	0.067	0.044	28.039	-0.222	-0.222	0.000	0.000	0.000	0.000
132	P	132	GLY	0	0.036	0.017	26.456	0.169	0.169	0.000	0.000	0.000	0.000
133	P	133	THR	0	-0.052	-0.037	27.541	-0.085	-0.085	0.000	0.000	0.000	0.000
134	P	134	ARG	1	0.954	0.963	25.479	10.668	10.668	0.000	0.000	0.000	0.000
135	P	135	GLU	-1	-0.798	-0.895	28.748	-8.916	-8.916	0.000	0.000	0.000	0.000
136	P	136	LEU	0	0.017	0.020	27.758	-0.131	-0.131	0.000	0.000	0.000	0.000
137	P	137	SER	0	-0.036	-0.040	24.668	-0.461	-0.461	0.000	0.000	0.000	0.000
138	P	138	GLU	-1	-0.970	-0.981	25.678	-10.120	-10.120	0.000	0.000	0.000	0.000
139	P	139	HIS	0	-0.012	-0.005	28.273	-0.174	-0.174	0.000	0.000	0.000	0.000
140	P	140	VAL	0	0.004	-0.001	23.328	-0.061	-0.061	0.000	0.000	0.000	0.000
141	P	141	ALA	0	-0.022	-0.012	23.816	-0.264	-0.264	0.000	0.000	0.000	0.000
142	P	142	LEU	0	0.010	0.014	24.837	-0.193	-0.193	0.000	0.000	0.000	0.000
143	P	143	ALA	0	0.016	0.010	27.041	0.011	0.011	0.000	0.000	0.000	0.000
144	P	144	LEU	0	-0.030	-0.015	20.753	-0.124	-0.124	0.000	0.000	0.000	0.000
145	P	145	LYS	1	0.850	0.947	22.342	11.866	11.866	0.000	0.000	0.000	0.000
146	P	146	ASN	0	0.002	-0.008	23.419	-0.514	-0.514	0.000	0.000	0.000	0.000
147	P	147	ARG	1	0.840	0.917	24.182	10.642	10.642	0.000	0.000	0.000	0.000
148	P	148	LYS	1	0.908	0.946	17.805	14.798	14.798	0.000	0.000	0.000	0.000
149	P	149	ALA	0	-0.009	-0.012	20.609	-0.586	-0.586	0.000	0.000	0.000	0.000
150	P	150	THR	0	-0.024	-0.028	23.303	0.506	0.506	0.000	0.000	0.000	0.000
151	P	151	LEU	0	0.008	0.017	26.097	-0.328	-0.328	0.000	0.000	0.000	0.000
152	P	152	LEU	0	-0.019	0.003	25.540	-0.026	-0.026	0.000	0.000	0.000	0.000
153	P	153	GLN	0	0.094	0.029	29.709	0.013	0.013	0.000	0.000	0.000	0.000
154	P	154	HIS	0	-0.071	-0.044	33.339	-0.126	-0.126	0.000	0.000	0.000	0.000
155	P	155	HIS	0	-0.057	-0.016	27.666	0.106	0.106	0.000	0.000	0.000	0.000
156	P	156	GLY	0	0.013	0.003	28.458	-0.123	-0.123	0.000	0.000	0.000	0.000
157	P	157	LEU	0	-0.029	0.006	23.080	0.131	0.131	0.000	0.000	0.000	0.000
158	P	158	ILE	0	0.010	0.006	20.702	-0.424	-0.424	0.000	0.000	0.000	0.000
159	P	159	ALA	0	0.029	0.012	20.190	0.441	0.441	0.000	0.000	0.000	0.000
160	P	160	CYS	0	-0.008	-0.001	16.618	-0.748	-0.748	0.000	0.000	0.000	0.000
161	P	161	GLU	-1	-0.755	-0.867	14.455	-16.928	-16.928	0.000	0.000	0.000	0.000
162	P	162	VAL	0	0.008	0.006	10.553	-1.300	-1.300	0.000	0.000	0.000	0.000
163	P	163	ASN	0	-0.020	-0.023	8.927	-1.253	-1.253	0.000	0.000	0.000	0.000
164	P	164	LEU	0	0.046	0.016	8.960	1.460	1.460	0.000	0.000	0.000	0.000
165	P	165	GLU	-1	-0.939	-0.955	11.568	-22.720	-22.720	0.000	0.000	0.000	0.000
166	P	166	LYS	1	0.968	0.984	12.904	20.847	20.847	0.000	0.000	0.000	0.000
167	P	167	ALA	0	-0.018	0.006	14.814	1.083	1.083	0.000	0.000	0.000	0.000
168	P	168	LEU	0	0.012	-0.001	16.424	0.933	0.933	0.000	0.000	0.000	0.000
169	P	169	TRP	0	-0.022	-0.006	18.065	0.524	0.524	0.000	0.000	0.000	0.000
170	P	170	LEU	0	0.019	0.009	19.237	0.772	0.772	0.000	0.000	0.000	0.000
171	P	171	ALA	0	-0.018	-0.021	20.764	0.700	0.700	0.000	0.000	0.000	0.000
172	P	172	HIS	0	0.028	0.013	22.496	0.382	0.382	0.000	0.000	0.000	0.000
173	P	173	GLU	-1	-0.873	-0.944	23.514	-11.341	-11.341	0.000	0.000	0.000	0.000
174	P	174	VAL	0	-0.026	-0.017	24.817	0.546	0.546	0.000	0.000	0.000	0.000
175	P	175	GLU	-1	-0.682	-0.834	26.855	-9.817	-9.817	0.000	0.000	0.000	0.000
176	P	176	VAL	0	0.011	0.009	28.475	0.493	0.493	0.000	0.000	0.000	0.000
177	P	177	LEU	0	-0.024	-0.011	27.982	0.457	0.457	0.000	0.000	0.000	0.000
178	P	178	ALA	0	0.014	0.003	31.033	0.380	0.380	0.000	0.000	0.000	0.000
179	P	179	GLN	0	-0.009	-0.004	32.783	0.146	0.146	0.000	0.000	0.000	0.000
180	P	180	LEU	0	-0.008	0.010	32.945	0.371	0.371	0.000	0.000	0.000	0.000
181	P	181	TYR	0	0.041	0.026	35.444	0.303	0.303	0.000	0.000	0.000	0.000
182	P	182	LEU	0	-0.005	-0.006	36.042	0.252	0.252	0.000	0.000	0.000	0.000
183	P	183	THR	0	-0.064	-0.047	38.242	0.250	0.250	0.000	0.000	0.000	0.000
184	P	184	THR	0	-0.036	-0.038	39.459	0.216	0.216	0.000	0.000	0.000	0.000
185	P	185	LEU	0	0.004	0.000	39.783	0.196	0.196	0.000	0.000	0.000	0.000
186	P	186	ALA	0	-0.068	-0.017	43.118	0.164	0.164	0.000	0.000	0.000	0.000
187	P	187	ILE	0	-0.076	-0.031	45.014	0.177	0.177	0.000	0.000	0.000	0.000
188	P	188	THR	0	-0.044	-0.035	45.143	0.225	0.225	0.000	0.000	0.000	0.000
189	P	189	ASP	-1	-0.782	-0.845	44.395	-7.265	-7.265	0.000	0.000	0.000	0.000
190	P	190	PRO	0	-0.020	-0.010	44.173	0.144	0.144	0.000	0.000	0.000	0.000
191	P	191	VAL	0	-0.005	0.001	40.153	0.109	0.109	0.000	0.000	0.000	0.000
192	P	192	PRO	0	-0.031	-0.023	42.085	-0.046	-0.046	0.000	0.000	0.000	0.000
193	P	193	VAL	0	-0.026	-0.014	38.195	-0.178	-0.178	0.000	0.000	0.000	0.000
194	P	194	LEU	0	-0.015	0.000	34.479	0.168	0.168	0.000	0.000	0.000	0.000
195	P	195	SER	0	-0.036	-0.040	38.037	-0.071	-0.071	0.000	0.000	0.000	0.000
196	P	196	ASP	-1	-0.809	-0.904	35.439	-8.517	-8.517	0.000	0.000	0.000	0.000
197	P	197	GLU	-1	-0.877	-0.927	34.927	-7.747	-7.747	0.000	0.000	0.000	0.000
198	P	198	GLU	-1	-0.927	-0.954	35.321	-8.548	-8.548	0.000	0.000	0.000	0.000
199	P	199	ILE	0	-0.015	-0.021	30.777	-0.284	-0.284	0.000	0.000	0.000	0.000
200	P	200	ALA	0	0.004	0.004	30.844	-0.345	-0.345	0.000	0.000	0.000	0.000
201	P	201	VAL	0	-0.009	-0.001	30.725	-0.237	-0.237	0.000	0.000	0.000	0.000
202	P	202	VAL	0	-0.072	-0.040	28.601	-0.216	-0.216	0.000	0.000	0.000	0.000
203	P	203	LEU	0	-0.056	-0.033	26.049	-0.351	-0.351	0.000	0.000	0.000	0.000
204	P	204	GLU	-1	-0.954	-0.964	25.823	-10.320	-10.320	0.000	0.000	0.000	0.000
205	P	205	LYS	1	0.849	0.918	26.615	9.235	9.235	0.000	0.000	0.000	0.000
206	P	206	PHE	-1	-0.983	-0.967	21.735	-13.003	-13.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(P:1:MET)