FMO DATABASE

FMODB ID: PJ89P

Calculation Name: 4EKF-A-Xray13

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

ligand 3-letter code: CSD

PDB ID: 4EKF

Chain ID: A

ChEMBL ID:

UniProt ID: P03252

Base Structure: X-ray

Registration Date: 2017-11-22

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	199
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CSD=-1,NA+=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2341546.677945
FMO2-HF: Nuclear repulsion	2260871.87727
FMO2-HF: Total energy	-80674.800674
FMO2-MP2: Total energy	-80902.806059

3D Structure

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:MET)

Summations of interaction energy for fragment #1(A: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.
18.876	22.043	19.315	-7.67	-14.811	-0.059

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.819 / 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	3	SER	0	-0.011	-0.019	3.458	-3.224	-1.821	0.012	-0.436	-0.979	0.002
4	A	4	SER	0	0.028	0.012	6.465	1.788	1.788	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.787	-0.906	8.082	-19.616	-19.616	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.003	-0.002	11.344	-0.260	-0.260	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.826	-0.885	7.903	-35.961	-35.961	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.020	0.002	10.366	2.068	2.068	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.867	0.937	13.045	20.301	20.301	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.018	0.003	14.673	1.373	1.373	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.030	0.014	12.419	1.138	1.138	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.043	0.009	16.372	1.180	1.180	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.917	0.960	18.780	14.492	14.492	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.823	-0.901	18.798	-15.637	-15.637	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.088	-0.029	18.104	0.679	0.679	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.037	0.023	22.068	0.512	0.512	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.021	-0.018	22.264	0.326	0.326	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.026	-0.008	23.939	0.131	0.131	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.003	-0.006	24.785	0.032	0.032	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.010	0.007	26.279	0.445	0.445	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.023	-0.013	17.891	-0.193	-0.193	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.004	-0.012	23.378	0.191	0.191	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.007	0.013	20.332	0.123	0.123	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.014	-0.016	14.858	-0.100	-0.100	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.044	-0.018	16.804	0.714	0.714	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.771	-0.874	14.328	-22.063	-22.063	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.824	0.934	15.138	19.394	19.394	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.963	0.975	17.100	12.921	12.921	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.006	-0.025	19.944	-0.481	-0.481	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.043	0.049	21.702	0.200	0.200	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.029	0.029	24.173	0.344	0.344	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.032	-0.028	27.491	0.351	0.351	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.068	0.048	28.014	-0.381	-0.381	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.014	0.013	30.401	0.370	0.370	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.010	-0.010	33.711	-0.171	-0.171	0.000	0.000	0.000	0.000
36	A	36	HIS	0	0.037	0.008	35.934	0.063	0.063	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.929	0.961	32.100	9.794	9.794	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.009	0.020	29.489	-0.072	-0.072	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.022	-0.005	26.778	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	40	CYS	0	-0.023	0.003	22.437	-0.068	-0.068	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.004	0.015	20.241	0.090	0.090	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.013	-0.001	13.710	-0.117	-0.117	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.010	0.004	15.690	0.184	0.184	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.011	0.007	8.672	0.027	0.027	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.004	-0.023	12.188	0.544	0.544	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.005	0.014	9.987	0.918	0.918	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.020	-0.001	12.069	1.154	1.154	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.828	0.862	11.230	21.851	21.851	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.842	-0.923	11.032	-21.162	-21.162	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.042	0.005	7.415	-1.231	-1.231	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.024	0.018	4.860	-2.673	-2.673	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.012	-0.002	3.899	0.465	0.681	-0.001	-0.050	-0.165	0.000
53	A	53	VAL	0	0.013	0.017	3.064	-0.959	-0.091	0.097	-0.187	-0.778	0.000
54	A	54	HIS	1	0.849	0.914	5.489	31.008	31.008	0.000	0.000	0.000	0.000
55	A	55	TRP	0	-0.049	-0.006	7.480	4.006	4.006	0.000	0.000	0.000	0.000
56	A	56	MET	0	0.040	0.018	11.073	0.631	0.631	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.022	-0.012	14.731	-0.237	-0.237	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.001	0.002	17.692	0.653	0.653	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.032	0.001	21.137	-0.189	-0.189	0.000	0.000	0.000	0.000
60	A	60	TRP	0	0.006	0.004	24.402	0.274	0.274	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.050	0.011	28.062	0.241	0.241	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.003	0.009	31.245	0.173	0.173	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.962	0.974	34.332	8.355	8.355	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.016	-0.015	32.722	0.214	0.214	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.945	0.994	34.119	8.360	8.360	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.008	0.005	28.943	0.094	0.094	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.081	-0.019	25.722	-0.250	-0.250	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.044	0.016	23.934	0.150	0.150	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.037	-0.026	20.273	-0.392	-0.392	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.047	0.021	14.923	0.271	0.271	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.798	-0.926	13.049	-19.493	-19.493	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.009	0.007	11.233	0.986	0.986	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.044	0.028	8.234	0.553	0.553	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.051	0.033	13.707	0.782	0.782	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.090	-0.057	16.442	0.892	0.892	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.069	-0.042	15.170	0.581	0.581	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.839	-0.902	14.360	-16.105	-16.105	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.045	-0.007	16.569	0.417	0.417	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.957	0.999	18.282	13.291	13.291	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.036	0.017	14.085	0.342	0.342	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.940	0.958	17.785	12.145	12.145	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.005	0.008	20.543	0.015	0.015	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.034	-0.020	19.563	0.449	0.449	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.015	-0.045	16.985	-0.066	-0.066	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.029	-0.009	21.975	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.049	0.024	25.175	0.375	0.375	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.917	-0.965	21.507	-12.551	-12.551	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.023	-0.002	24.864	0.248	0.248	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.864	-0.930	26.690	-9.672	-9.672	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.046	-0.041	27.639	0.483	0.483	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.020	0.013	26.111	0.182	0.182	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.006	-0.003	28.828	0.264	0.264	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.905	0.959	30.733	9.756	9.756	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.787	0.876	26.186	11.343	11.343	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.026	-0.016	31.197	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.019	0.019	33.768	0.182	0.182	0.000	0.000	0.000	0.000
97	A	97	NME	0	-0.001	0.000	36.594	-0.141	-0.141	0.000	0.000	0.000	0.000
98	A	104	ACE	0	0.014	0.000	38.788	0.054	0.054	0.000	0.000	0.000	0.000
99	A	105	ILE	0	-0.051	-0.044	32.278	-0.063	-0.063	0.000	0.000	0.000	0.000
100	A	106	THR	0	0.036	0.037	30.869	0.123	0.123	0.000	0.000	0.000	0.000
101	A	107	LEU	0	-0.031	-0.015	24.717	-0.236	-0.236	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.920	-0.961	25.807	-10.604	-10.604	0.000	0.000	0.000	0.000
103	A	109	LYS	1	0.915	0.956	21.966	11.150	11.150	0.000	0.000	0.000	0.000
104	A	110	SER	0	0.051	0.023	18.428	0.437	0.437	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.018	-0.009	20.818	-0.115	-0.115	0.000	0.000	0.000	0.000
106	A	112	GLN	0	-0.038	-0.016	19.907	0.078	0.078	0.000	0.000	0.000	0.000
107	A	113	SER	0	0.016	0.008	14.626	-0.666	-0.666	0.000	0.000	0.000	0.000
108	A	114	VAL	0	0.000	0.001	14.318	0.610	0.610	0.000	0.000	0.000	0.000
109	A	115	GLN	0	0.011	0.003	6.912	1.125	1.125	0.000	0.000	0.000	0.000
110	A	116	GLY	0	0.026	0.004	10.659	0.840	0.840	0.000	0.000	0.000	0.000
111	A	117	PRO	0	0.017	0.005	8.542	-2.004	-2.004	0.000	0.000	0.000	0.000
112	A	118	ASN	0	-0.010	-0.009	5.984	-1.402	-1.402	0.000	0.000	0.000	0.000
113	A	119	SER	0	-0.041	-0.026	4.883	-4.071	-3.984	-0.001	-0.004	-0.082	0.000
114	A	120	ALA	0	0.014	0.013	2.042	-0.801	-2.178	4.535	-1.155	-2.002	0.001
115	A	121	ALA	0	0.033	0.010	4.076	-2.957	-2.848	0.003	-0.065	-0.047	0.000
116	A	122	CSD	-1	-0.740	-0.845	6.434	-30.161	-30.161	0.000	0.000	0.000	0.000
117	A	123	GLY	0	0.010	-0.014	8.271	2.553	2.553	0.000	0.000	0.000	0.000
118	A	124	LEU	0	0.021	0.004	9.363	2.669	2.669	0.000	0.000	0.000	0.000
119	A	125	PHE	0	0.029	0.006	11.029	2.226	2.226	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.075	-0.016	12.753	1.923	1.923	0.000	0.000	0.000	0.000
121	A	127	CYS	0	-0.044	-0.013	13.685	1.264	1.264	0.000	0.000	0.000	0.000
122	A	128	MET	0	-0.005	0.017	15.903	0.830	0.830	0.000	0.000	0.000	0.000
123	A	129	PHE	0	0.068	0.011	17.526	1.041	1.041	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.043	-0.035	18.594	0.926	0.926	0.000	0.000	0.000	0.000
125	A	131	HIS	0	0.027	0.033	20.394	0.537	0.537	0.000	0.000	0.000	0.000
126	A	132	ALA	0	0.031	0.014	22.094	0.702	0.702	0.000	0.000	0.000	0.000
127	A	133	PHE	0	-0.031	-0.026	23.391	0.637	0.637	0.000	0.000	0.000	0.000
128	A	134	ALA	0	-0.016	-0.015	24.713	0.466	0.466	0.000	0.000	0.000	0.000
129	A	135	ASN	0	-0.068	-0.030	25.761	0.817	0.817	0.000	0.000	0.000	0.000
130	A	136	TRP	0	-0.014	-0.007	26.009	0.369	0.369	0.000	0.000	0.000	0.000
131	A	137	PRO	0	0.026	0.025	28.473	-0.069	-0.069	0.000	0.000	0.000	0.000
132	A	138	GLN	0	-0.020	-0.022	29.525	-0.147	-0.147	0.000	0.000	0.000	0.000
133	A	139	THR	0	-0.025	-0.015	29.487	0.291	0.291	0.000	0.000	0.000	0.000
134	A	140	PRO	0	-0.004	0.028	24.801	-0.197	-0.197	0.000	0.000	0.000	0.000
135	A	141	MET	0	-0.011	-0.019	21.112	-0.713	-0.713	0.000	0.000	0.000	0.000
136	A	142	ASP	-1	-0.595	-0.688	23.448	-11.481	-11.481	0.000	0.000	0.000	0.000
137	A	143	HIS	0	0.390	0.416	26.113	0.269	0.269	0.000	0.000	0.000	0.000
138	A	144	ASN	0	-0.017	-0.001	25.349	-0.068	-0.068	0.000	0.000	0.000	0.000
139	A	145	PRO	0	0.009	-0.007	26.922	-0.272	-0.272	0.000	0.000	0.000	0.000
140	A	146	THR	0	0.028	0.012	21.551	-0.034	-0.034	0.000	0.000	0.000	0.000
141	A	147	MET	0	0.131	0.095	19.133	-0.686	-0.686	0.000	0.000	0.000	0.000
142	A	148	ASN	0	0.078	-0.019	22.805	-0.347	-0.347	0.000	0.000	0.000	0.000
143	A	149	LEU	0	-0.010	0.027	21.447	0.111	0.111	0.000	0.000	0.000	0.000
144	A	150	ILE	0	0.029	0.069	17.337	-0.441	-0.441	0.000	0.000	0.000	0.000
145	A	151	THR	0	0.083	-0.015	19.697	0.792	0.792	0.000	0.000	0.000	0.000
146	A	152	GLY	0	0.022	0.026	19.100	-0.701	-0.701	0.000	0.000	0.000	0.000
147	A	153	VAL	0	-0.022	-0.013	17.334	0.574	0.574	0.000	0.000	0.000	0.000
148	A	154	PRO	0	0.031	0.007	19.481	-0.298	-0.298	0.000	0.000	0.000	0.000
149	A	155	ASN	0	0.091	0.025	17.920	-0.611	-0.611	0.000	0.000	0.000	0.000
150	A	156	SER	0	-0.032	-0.006	18.098	-0.489	-0.489	0.000	0.000	0.000	0.000
151	A	157	MET	0	0.017	0.004	19.653	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	158	LEU	0	0.026	0.038	12.065	-0.059	-0.059	0.000	0.000	0.000	0.000
153	A	159	ASN	0	0.005	-0.011	13.031	-1.608	-1.608	0.000	0.000	0.000	0.000
154	A	160	SER	0	-0.015	0.000	15.381	0.319	0.319	0.000	0.000	0.000	0.000
155	A	161	PRO	0	0.087	0.015	17.279	-0.481	-0.481	0.000	0.000	0.000	0.000
156	A	162	GLN	0	-0.001	-0.006	18.319	-0.295	-0.295	0.000	0.000	0.000	0.000
157	A	163	VAL	0	0.019	0.024	16.561	0.160	0.160	0.000	0.000	0.000	0.000
158	A	164	GLN	0	-0.030	-0.023	13.071	-1.509	-1.509	0.000	0.000	0.000	0.000
159	A	165	PRO	0	0.007	-0.007	15.596	-0.701	-0.701	0.000	0.000	0.000	0.000
160	A	166	THR	0	-0.009	0.000	17.902	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	167	LEU	0	0.014	0.024	13.431	-0.231	-0.231	0.000	0.000	0.000	0.000
162	A	168	ARG	1	0.940	0.980	12.516	17.654	17.654	0.000	0.000	0.000	0.000
163	A	169	ARG	1	0.983	0.984	14.294	12.790	12.790	0.000	0.000	0.000	0.000
164	A	170	ASN	0	-0.024	-0.019	15.167	0.639	0.639	0.000	0.000	0.000	0.000
165	A	171	GLN	0	0.027	0.028	7.747	0.889	0.889	0.000	0.000	0.000	0.000
166	A	172	GLU	-1	-0.942	-0.976	13.377	-16.898	-16.898	0.000	0.000	0.000	0.000
167	A	173	GLN	0	-0.027	-0.013	15.900	0.153	0.153	0.000	0.000	0.000	0.000
168	A	174	LEU	0	-0.008	-0.001	11.917	0.331	0.331	0.000	0.000	0.000	0.000
169	A	175	TYR	0	-0.027	-0.027	8.752	0.740	0.740	0.000	0.000	0.000	0.000
170	A	176	SER	0	-0.028	-0.004	15.317	0.417	0.417	0.000	0.000	0.000	0.000
171	A	177	PHE	0	0.053	0.020	18.481	0.476	0.476	0.000	0.000	0.000	0.000
172	A	178	LEU	0	0.021	-0.012	13.824	0.486	0.486	0.000	0.000	0.000	0.000
173	A	179	GLU	-1	-0.754	-0.851	16.470	-18.261	-18.261	0.000	0.000	0.000	0.000
174	A	180	ARG	1	0.913	0.966	18.883	13.061	13.061	0.000	0.000	0.000	0.000
175	A	181	HIS	0	-0.050	-0.018	20.861	1.056	1.056	0.000	0.000	0.000	0.000
176	A	182	SER	0	-0.064	-0.041	17.341	-0.259	-0.259	0.000	0.000	0.000	0.000
177	A	183	PRO	0	0.012	-0.002	18.591	-0.529	-0.529	0.000	0.000	0.000	0.000
178	A	184	TYR	0	0.051	0.033	11.641	-0.919	-0.919	0.000	0.000	0.000	0.000
179	A	185	PHE	0	0.003	-0.005	11.539	-1.339	-1.339	0.000	0.000	0.000	0.000
180	A	186	ARG	1	0.909	0.945	14.642	13.854	13.854	0.000	0.000	0.000	0.000
181	A	187	SER	0	-0.066	-0.024	16.499	0.179	0.179	0.000	0.000	0.000	0.000
182	A	188	HIS	0	-0.064	-0.024	10.947	-0.390	-0.390	0.000	0.000	0.000	0.000
183	A	189	SER	0	-0.006	-0.001	11.269	-2.909	-2.909	0.000	0.000	0.000	0.000
184	A	190	ALA	0	0.030	0.004	11.477	-1.626	-1.626	0.000	0.000	0.000	0.000
185	A	191	GLN	0	0.007	-0.017	8.237	-1.669	-1.669	0.000	0.000	0.000	0.000
186	A	192	ILE	0	0.065	0.039	7.039	-5.109	-5.109	0.000	0.000	0.000	0.000
187	A	193	ARG	1	0.835	0.919	6.959	17.472	17.472	0.000	0.000	0.000	0.000
188	A	194	SER	0	-0.031	-0.003	7.111	-2.287	-2.287	0.000	0.000	0.000	0.000
189	A	195	ALA	0	0.001	0.004	2.852	-4.276	-3.632	0.212	-0.274	-0.581	-0.002
190	A	196	THR	0	0.031	-0.015	2.752	-12.878	-9.974	0.572	-1.927	-1.549	-0.020
191	A	197	SER	0	0.005	0.015	5.543	4.517	4.517	0.000	0.000	0.000	0.000
192	A	198	PHE	0	0.032	0.003	5.498	-1.425	-1.425	0.000	0.000	0.000	0.000
193	A	199	CYS	0	-0.058	-0.047	7.143	1.767	1.767	0.000	0.000	0.000	0.000
194	A	200	HIS	0	-0.015	0.007	2.225	-9.849	-9.146	7.085	-2.607	-5.180	-0.029
195	A	201	LEU	0	-0.026	-0.009	1.904	-1.182	-3.703	6.798	-0.920	-3.358	-0.011
196	A	202	LYS	1	0.797	0.886	3.961	20.907	21.038	0.003	-0.045	-0.090	0.000
197	A	203	ASN	0	-0.004	-0.006	7.752	-0.717	-0.717	0.000	0.000	0.000	0.000
198	A	204	MET	-1	-0.814	-0.876	10.127	-16.388	-16.388	0.000	0.000	0.000	0.000
199	A	301	NA+	1	-0.232	0.078	23.235	12.686	12.686	0.000	0.000	0.000	0.000

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