FMO DATABASE

FMODB ID: Z2MNN

Calculation Name: 3M7M-X-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M7M

Chain ID: X

ChEMBL ID:

UniProt ID: P0A6Y5

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	233
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2877753.118114
FMO2-HF: Nuclear repulsion	2787004.309408
FMO2-HF: Total energy	-90748.808706
FMO2-MP2: Total energy	-91014.607374

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(X:1:ACE )

Summations of interaction energy for fragment #1(X:1:ACE )

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.
-0.687	0.675	-0.005	-0.655	-0.701	-0.003

Interaction energy analysis for fragmet #1(X:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.024

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	X	3	MET	0	-0.024	-0.007	3.860	0.449	1.811	-0.005	-0.655	-0.701	-0.003
4	X	4	PRO	0	0.030	0.022	6.054	0.276	0.276	0.000	0.000	0.000	0.000
5	X	5	GLN	0	-0.020	-0.039	8.657	0.116	0.116	0.000	0.000	0.000	0.000
6	X	6	HIS	0	0.003	0.015	12.271	-0.068	-0.068	0.000	0.000	0.000	0.000
7	X	7	ASP	-1	-0.764	-0.824	15.443	-0.154	-0.154	0.000	0.000	0.000	0.000
8	X	8	GLN	0	0.005	-0.016	13.932	-0.061	-0.061	0.000	0.000	0.000	0.000
9	X	9	LEU	0	-0.037	-0.013	18.572	0.022	0.022	0.000	0.000	0.000	0.000
10	X	10	HIS	0	0.028	-0.010	15.865	0.002	0.002	0.000	0.000	0.000	0.000
11	X	11	ARG	1	0.885	0.968	20.784	0.177	0.177	0.000	0.000	0.000	0.000
12	X	12	TYR	0	0.018	0.024	21.972	-0.014	-0.014	0.000	0.000	0.000	0.000
13	X	13	LEU	0	-0.011	-0.010	24.297	0.011	0.011	0.000	0.000	0.000	0.000
14	X	14	PHE	0	0.004	-0.004	26.721	-0.004	-0.004	0.000	0.000	0.000	0.000
15	X	15	GLU	-1	-0.736	-0.817	27.524	-0.087	-0.087	0.000	0.000	0.000	0.000
16	X	16	ASN	0	-0.097	-0.052	30.159	0.003	0.003	0.000	0.000	0.000	0.000
17	X	17	PHE	0	-0.039	-0.034	31.584	0.005	0.005	0.000	0.000	0.000	0.000
18	X	18	ALA	0	-0.075	-0.008	33.402	0.002	0.002	0.000	0.000	0.000	0.000
19	X	19	VAL	0	0.053	0.010	31.790	0.003	0.003	0.000	0.000	0.000	0.000
20	X	20	ARG	1	0.892	0.950	28.982	0.089	0.089	0.000	0.000	0.000	0.000
21	X	21	GLY	0	0.038	-0.021	27.576	0.009	0.009	0.000	0.000	0.000	0.000
22	X	22	GLU	-1	-0.863	-0.959	24.438	-0.119	-0.119	0.000	0.000	0.000	0.000
23	X	23	LEU	0	0.029	0.046	19.498	0.012	0.012	0.000	0.000	0.000	0.000
24	X	24	VAL	0	-0.030	-0.036	21.498	-0.019	-0.019	0.000	0.000	0.000	0.000
25	X	25	THR	0	0.004	0.017	19.072	0.012	0.012	0.000	0.000	0.000	0.000
26	X	26	VAL	0	0.006	-0.010	20.920	-0.013	-0.013	0.000	0.000	0.000	0.000
27	X	27	SER	0	0.047	0.038	21.081	0.010	0.010	0.000	0.000	0.000	0.000
28	X	28	GLU	-1	-0.915	-0.964	17.476	-0.146	-0.146	0.000	0.000	0.000	0.000
29	X	29	THR	0	-0.044	-0.044	21.602	0.009	0.009	0.000	0.000	0.000	0.000
30	X	30	LEU	0	-0.016	-0.018	24.062	0.009	0.009	0.000	0.000	0.000	0.000
31	X	31	GLN	0	-0.016	0.006	21.336	0.014	0.014	0.000	0.000	0.000	0.000
32	X	32	GLN	0	-0.026	-0.027	22.414	0.006	0.006	0.000	0.000	0.000	0.000
33	X	33	ILE	0	-0.046	-0.010	27.142	0.005	0.005	0.000	0.000	0.000	0.000
34	X	34	LEU	0	-0.032	-0.024	29.361	0.006	0.006	0.000	0.000	0.000	0.000
35	X	35	GLU	-1	-0.947	-0.957	27.689	-0.046	-0.046	0.000	0.000	0.000	0.000
36	X	36	ASN	0	-0.064	-0.034	31.181	0.001	0.001	0.000	0.000	0.000	0.000
37	X	37	HIS	0	-0.095	-0.045	34.283	0.003	0.003	0.000	0.000	0.000	0.000
38	X	38	ASP	-1	-0.923	-0.942	35.776	-0.016	-0.016	0.000	0.000	0.000	0.000
39	X	39	TYR	0	-0.005	-0.007	34.620	0.001	0.001	0.000	0.000	0.000	0.000
40	X	40	PRO	0	0.085	0.030	37.062	0.001	0.001	0.000	0.000	0.000	0.000
41	X	41	GLN	0	0.010	-0.016	33.047	-0.005	-0.005	0.000	0.000	0.000	0.000
42	X	42	PRO	0	0.133	0.074	36.358	-0.003	-0.003	0.000	0.000	0.000	0.000
43	X	43	VAL	0	0.007	-0.012	37.634	-0.002	-0.002	0.000	0.000	0.000	0.000
44	X	44	LYS	1	0.818	0.923	32.607	0.022	0.022	0.000	0.000	0.000	0.000
45	X	45	ASN	0	0.015	0.008	32.851	-0.001	-0.001	0.000	0.000	0.000	0.000
46	X	46	VAL	0	0.082	0.047	33.617	-0.004	-0.004	0.000	0.000	0.000	0.000
47	X	47	LEU	0	-0.011	0.004	32.960	-0.004	-0.004	0.000	0.000	0.000	0.000
48	X	48	ALA	0	0.023	0.025	29.400	-0.006	-0.006	0.000	0.000	0.000	0.000
49	X	49	GLU	-1	-0.917	-0.976	30.366	-0.045	-0.045	0.000	0.000	0.000	0.000
50	X	50	LEU	0	-0.034	-0.006	32.347	-0.004	-0.004	0.000	0.000	0.000	0.000
51	X	51	LEU	0	-0.040	-0.005	26.789	-0.004	-0.004	0.000	0.000	0.000	0.000
52	X	52	VAL	0	0.007	0.010	26.709	-0.006	-0.006	0.000	0.000	0.000	0.000
53	X	53	ALA	0	0.061	0.020	28.787	-0.005	-0.005	0.000	0.000	0.000	0.000
54	X	54	THR	0	-0.052	-0.051	31.304	-0.001	-0.001	0.000	0.000	0.000	0.000
55	X	55	SER	0	-0.022	0.000	26.253	-0.007	-0.007	0.000	0.000	0.000	0.000
56	X	56	LEU	0	0.014	0.012	26.767	-0.006	-0.006	0.000	0.000	0.000	0.000
57	X	57	LEU	0	0.105	0.059	29.279	0.000	0.000	0.000	0.000	0.000	0.000
58	X	58	THR	0	-0.133	-0.072	29.410	0.002	0.002	0.000	0.000	0.000	0.000
59	X	59	ALA	0	-0.088	-0.015	26.772	-0.002	-0.002	0.000	0.000	0.000	0.000
60	X	60	THR	0	-0.085	-0.073	28.559	-0.001	-0.001	0.000	0.000	0.000	0.000
61	X	61	LEU	0	0.009	0.009	31.353	0.006	0.006	0.000	0.000	0.000	0.000
62	X	62	LYS	1	0.901	0.954	32.492	0.081	0.081	0.000	0.000	0.000	0.000
63	X	63	PHE	0	-0.043	-0.042	32.845	0.005	0.005	0.000	0.000	0.000	0.000
64	X	64	ASP	-1	-0.927	-0.955	31.810	-0.109	-0.109	0.000	0.000	0.000	0.000
65	X	65	GLY	0	-0.041	-0.011	33.255	0.007	0.007	0.000	0.000	0.000	0.000
66	X	66	ASP	-1	-0.917	-0.961	33.565	-0.082	-0.082	0.000	0.000	0.000	0.000
67	X	67	ILE	0	0.019	0.003	33.422	0.004	0.004	0.000	0.000	0.000	0.000
68	X	68	THR	0	-0.066	-0.020	35.268	-0.002	-0.002	0.000	0.000	0.000	0.000
69	X	69	VAL	0	0.093	0.056	35.631	0.003	0.003	0.000	0.000	0.000	0.000
70	X	70	GLN	0	-0.015	-0.034	37.570	-0.002	-0.002	0.000	0.000	0.000	0.000
71	X	71	LEU	0	0.021	0.035	39.251	0.001	0.001	0.000	0.000	0.000	0.000
72	X	72	GLN	0	-0.006	-0.020	41.947	0.001	0.001	0.000	0.000	0.000	0.000
73	X	73	GLY	0	0.059	0.002	45.525	0.000	0.000	0.000	0.000	0.000	0.000
74	X	74	ASP	-1	-0.943	-0.900	48.542	-0.022	-0.022	0.000	0.000	0.000	0.000
75	X	75	GLY	0	0.069	0.065	47.609	0.001	0.001	0.000	0.000	0.000	0.000
76	X	76	PRO	0	-0.035	-0.018	46.161	0.000	0.000	0.000	0.000	0.000	0.000
77	X	77	MET	0	0.002	0.011	40.650	0.000	0.000	0.000	0.000	0.000	0.000
78	X	78	ASN	0	0.006	0.021	45.001	0.000	0.000	0.000	0.000	0.000	0.000
79	X	79	LEU	0	-0.073	-0.059	42.082	-0.001	-0.001	0.000	0.000	0.000	0.000
80	X	80	ALA	0	0.016	0.011	38.397	0.000	0.000	0.000	0.000	0.000	0.000
81	X	81	VAL	0	-0.002	0.006	37.507	0.000	0.000	0.000	0.000	0.000	0.000
82	X	82	ILE	0	0.035	0.025	31.253	-0.001	-0.001	0.000	0.000	0.000	0.000
83	X	83	ASN	0	-0.086	-0.062	33.535	0.003	0.003	0.000	0.000	0.000	0.000
84	X	84	GLY	0	0.073	0.018	31.018	-0.004	-0.004	0.000	0.000	0.000	0.000
85	X	85	ASN	0	0.017	0.010	29.027	-0.001	-0.001	0.000	0.000	0.000	0.000
86	X	86	ASN	0	0.052	0.027	29.039	0.000	0.000	0.000	0.000	0.000	0.000
87	X	87	ASN	0	-0.095	-0.055	25.839	-0.015	-0.015	0.000	0.000	0.000	0.000
88	X	88	GLN	0	0.073	0.039	24.196	0.000	0.000	0.000	0.000	0.000	0.000
89	X	89	GLN	0	0.004	0.027	25.221	0.009	0.009	0.000	0.000	0.000	0.000
90	X	90	MET	0	-0.037	-0.009	26.835	0.013	0.013	0.000	0.000	0.000	0.000
91	X	91	ARG	1	0.930	0.967	28.384	0.064	0.064	0.000	0.000	0.000	0.000
92	X	92	GLY	0	0.041	0.018	31.111	0.001	0.001	0.000	0.000	0.000	0.000
93	X	93	VAL	0	-0.066	-0.025	34.103	0.001	0.001	0.000	0.000	0.000	0.000
94	X	94	ALA	0	0.060	0.035	36.840	0.000	0.000	0.000	0.000	0.000	0.000
95	X	95	ARG	1	0.840	0.931	39.237	0.035	0.035	0.000	0.000	0.000	0.000
96	X	96	VAL	0	0.034	0.019	42.140	0.000	0.000	0.000	0.000	0.000	0.000
97	X	97	GLN	0	-0.088	-0.044	44.525	0.001	0.001	0.000	0.000	0.000	0.000
98	X	98	GLY	0	-0.025	-0.027	47.548	0.001	0.001	0.000	0.000	0.000	0.000
99	X	99	GLU	-1	-0.944	-0.962	47.743	-0.013	-0.013	0.000	0.000	0.000	0.000
100	X	100	ILE	0	-0.023	-0.036	42.753	-0.001	-0.001	0.000	0.000	0.000	0.000
101	X	101	PRO	0	-0.027	-0.016	44.990	0.001	0.001	0.000	0.000	0.000	0.000
102	X	102	GLU	-1	-0.888	-0.945	43.033	-0.008	-0.008	0.000	0.000	0.000	0.000
103	X	103	ASN	0	-0.058	-0.015	41.427	-0.002	-0.002	0.000	0.000	0.000	0.000
104	X	104	ALA	0	-0.054	-0.029	42.392	0.000	0.000	0.000	0.000	0.000	0.000
105	X	105	ASP	-1	-0.748	-0.863	41.430	-0.023	-0.023	0.000	0.000	0.000	0.000
106	X	106	LEU	0	0.063	0.030	40.121	0.000	0.000	0.000	0.000	0.000	0.000
107	X	107	LYS	1	0.891	0.945	42.678	0.024	0.024	0.000	0.000	0.000	0.000
108	X	108	THR	0	-0.086	-0.042	45.849	0.001	0.001	0.000	0.000	0.000	0.000
109	X	109	LEU	0	-0.080	-0.054	40.210	0.000	0.000	0.000	0.000	0.000	0.000
110	X	110	VAL	0	-0.034	-0.011	43.064	-0.001	-0.001	0.000	0.000	0.000	0.000
111	X	111	GLY	0	-0.080	-0.077	45.765	0.001	0.001	0.000	0.000	0.000	0.000
112	X	112	ASN	0	0.000	-0.035	48.679	0.000	0.000	0.000	0.000	0.000	0.000
113	X	113	GLY	0	-0.056	-0.040	47.953	0.000	0.000	0.000	0.000	0.000	0.000
114	X	114	TYR	0	0.002	0.012	46.262	0.001	0.001	0.000	0.000	0.000	0.000
115	X	115	VAL	0	0.033	0.014	39.800	0.000	0.000	0.000	0.000	0.000	0.000
116	X	116	VAL	0	-0.117	-0.048	42.265	0.000	0.000	0.000	0.000	0.000	0.000
117	X	117	ILE	0	0.031	0.011	37.907	-0.002	-0.002	0.000	0.000	0.000	0.000
118	X	118	THR	0	-0.044	-0.007	39.971	0.002	0.002	0.000	0.000	0.000	0.000
119	X	119	ILE	0	0.040	0.016	37.029	-0.003	-0.003	0.000	0.000	0.000	0.000
120	X	120	THR	0	-0.109	-0.090	38.703	0.005	0.005	0.000	0.000	0.000	0.000
121	X	121	PRO	0	0.025	0.035	37.537	-0.002	-0.002	0.000	0.000	0.000	0.000
122	X	122	SER	0	0.030	-0.033	36.663	0.003	0.003	0.000	0.000	0.000	0.000
123	X	123	GLU	-1	-1.029	-0.983	38.708	-0.056	-0.056	0.000	0.000	0.000	0.000
124	X	124	GLY	0	0.068	0.032	41.646	0.000	0.000	0.000	0.000	0.000	0.000
125	X	125	GLU	-1	-1.007	-0.991	43.769	-0.047	-0.047	0.000	0.000	0.000	0.000
126	X	126	ARG	1	0.917	0.953	42.896	0.048	0.048	0.000	0.000	0.000	0.000
127	X	127	TYR	0	-0.002	-0.009	41.002	0.001	0.001	0.000	0.000	0.000	0.000
128	X	128	GLN	0	0.024	0.011	42.409	-0.003	-0.003	0.000	0.000	0.000	0.000
129	X	129	GLY	0	0.047	0.031	42.755	0.001	0.001	0.000	0.000	0.000	0.000
130	X	130	VAL	0	-0.069	-0.033	43.503	0.000	0.000	0.000	0.000	0.000	0.000
131	X	131	VAL	0	0.045	0.031	41.883	0.002	0.002	0.000	0.000	0.000	0.000
132	X	132	GLY	0	0.040	0.007	45.055	0.000	0.000	0.000	0.000	0.000	0.000
133	X	133	LEU	0	-0.009	-0.003	43.232	-0.001	-0.001	0.000	0.000	0.000	0.000
134	X	134	GLU	-1	-0.910	-0.955	46.007	-0.024	-0.024	0.000	0.000	0.000	0.000
135	X	135	GLY	0	0.003	0.004	43.996	0.002	0.002	0.000	0.000	0.000	0.000
136	X	136	ASP	-1	-0.948	-0.996	42.475	-0.025	-0.025	0.000	0.000	0.000	0.000
137	X	137	THR	0	-0.004	0.019	37.119	0.000	0.000	0.000	0.000	0.000	0.000
138	X	138	LEU	0	0.042	0.058	35.191	-0.001	-0.001	0.000	0.000	0.000	0.000
139	X	139	ALA	0	0.021	-0.022	34.592	-0.002	-0.002	0.000	0.000	0.000	0.000
140	X	140	ALA	0	0.025	0.017	36.395	-0.001	-0.001	0.000	0.000	0.000	0.000
141	X	141	ASP	-1	-0.852	-0.946	39.651	-0.034	-0.034	0.000	0.000	0.000	0.000
142	X	142	LEU	0	0.009	0.008	35.893	-0.001	-0.001	0.000	0.000	0.000	0.000
143	X	143	GLU	-1	-0.803	-0.884	36.779	-0.043	-0.043	0.000	0.000	0.000	0.000
144	X	144	ASP	-1	-0.918	-0.974	39.137	-0.032	-0.032	0.000	0.000	0.000	0.000
145	X	145	TYR	0	-0.041	-0.027	41.022	0.002	0.002	0.000	0.000	0.000	0.000
146	X	146	PHE	0	-0.026	-0.060	37.266	0.000	0.000	0.000	0.000	0.000	0.000
147	X	147	MET	0	-0.021	0.014	41.289	0.000	0.000	0.000	0.000	0.000	0.000
148	X	148	ARG	1	0.836	0.918	43.486	0.031	0.031	0.000	0.000	0.000	0.000
149	X	149	SER	0	-0.036	-0.025	45.383	0.001	0.001	0.000	0.000	0.000	0.000
150	X	150	GLU	-1	-0.943	-0.959	40.935	-0.050	-0.050	0.000	0.000	0.000	0.000
151	X	151	GLU	-1	-1.010	-0.978	43.682	-0.036	-0.036	0.000	0.000	0.000	0.000
152	X	152	LEU	0	-0.056	-0.020	36.980	-0.001	-0.001	0.000	0.000	0.000	0.000
153	X	153	PRO	0	-0.010	-0.002	38.833	0.000	0.000	0.000	0.000	0.000	0.000
154	X	154	THR	0	0.016	-0.014	34.602	-0.005	-0.005	0.000	0.000	0.000	0.000
155	X	155	ARG	1	0.838	0.903	33.864	0.043	0.043	0.000	0.000	0.000	0.000
156	X	156	LEU	0	0.014	0.018	32.158	-0.006	-0.006	0.000	0.000	0.000	0.000
157	X	157	PHE	0	0.007	-0.010	29.196	0.006	0.006	0.000	0.000	0.000	0.000
158	X	158	ILE	0	0.024	0.025	28.996	-0.007	-0.007	0.000	0.000	0.000	0.000
159	X	159	ARG	1	0.823	0.921	26.909	0.049	0.049	0.000	0.000	0.000	0.000
160	X	160	THR	0	0.033	0.007	27.461	-0.006	-0.006	0.000	0.000	0.000	0.000
161	X	161	GLY	0	-0.035	-0.018	27.497	0.006	0.006	0.000	0.000	0.000	0.000
162	X	162	ASP	-1	-0.904	-0.954	26.207	-0.025	-0.025	0.000	0.000	0.000	0.000
163	X	163	VAL	0	0.017	0.010	19.564	0.006	0.006	0.000	0.000	0.000	0.000
164	X	164	ASP	-1	-0.926	-0.958	18.954	0.009	0.009	0.000	0.000	0.000	0.000
165	X	165	GLY	0	-0.093	-0.041	22.585	-0.002	-0.002	0.000	0.000	0.000	0.000
166	X	166	LYS	1	0.886	0.943	21.085	0.022	0.022	0.000	0.000	0.000	0.000
167	X	167	PRO	0	0.047	0.030	24.985	0.000	0.000	0.000	0.000	0.000	0.000
168	X	168	ALA	0	-0.026	-0.036	22.904	-0.007	-0.007	0.000	0.000	0.000	0.000
169	X	169	ALA	0	0.031	-0.019	24.048	0.007	0.007	0.000	0.000	0.000	0.000
170	X	170	GLY	0	0.063	0.022	23.712	-0.013	-0.013	0.000	0.000	0.000	0.000
171	X	171	GLY	0	-0.049	-0.038	24.460	0.012	0.012	0.000	0.000	0.000	0.000
172	X	172	MET	0	0.001	-0.004	24.553	-0.013	-0.013	0.000	0.000	0.000	0.000
173	X	173	LEU	0	-0.035	0.027	27.085	0.008	0.008	0.000	0.000	0.000	0.000
174	X	174	LEU	0	0.014	0.013	28.705	-0.005	-0.005	0.000	0.000	0.000	0.000
175	X	175	GLN	0	-0.007	-0.016	31.360	-0.002	-0.002	0.000	0.000	0.000	0.000
176	X	176	VAL	0	-0.016	0.018	33.918	-0.004	-0.004	0.000	0.000	0.000	0.000
177	X	177	MET	0	-0.016	0.004	32.791	-0.005	-0.005	0.000	0.000	0.000	0.000
178	X	178	PRO	0	0.041	0.035	35.657	0.004	0.004	0.000	0.000	0.000	0.000
179	X	179	ALA	0	-0.046	-0.051	38.934	-0.001	-0.001	0.000	0.000	0.000	0.000
180	X	180	GLN	0	0.016	0.000	34.850	-0.001	-0.001	0.000	0.000	0.000	0.000
181	X	181	ASN	0	-0.089	-0.048	39.967	0.002	0.002	0.000	0.000	0.000	0.000
182	X	182	ALA	0	0.050	0.042	37.396	0.002	0.002	0.000	0.000	0.000	0.000
183	X	183	GLN	0	-0.045	-0.025	39.359	0.003	0.003	0.000	0.000	0.000	0.000
184	X	184	GLN	0	0.035	0.028	39.367	-0.003	-0.003	0.000	0.000	0.000	0.000
185	X	185	ASP	-1	-0.915	-0.966	39.379	-0.030	-0.030	0.000	0.000	0.000	0.000
186	X	186	ASP	-1	-0.832	-0.930	35.589	-0.039	-0.039	0.000	0.000	0.000	0.000
187	X	187	PHE	0	-0.044	-0.001	34.769	-0.003	-0.003	0.000	0.000	0.000	0.000
188	X	188	ASP	-1	-0.842	-0.917	35.251	-0.034	-0.034	0.000	0.000	0.000	0.000
189	X	189	HIS	0	-0.026	0.006	35.163	0.001	0.001	0.000	0.000	0.000	0.000
190	X	190	LEU	0	0.075	0.026	29.592	0.000	0.000	0.000	0.000	0.000	0.000
191	X	191	ALA	0	-0.038	-0.040	31.477	-0.002	-0.002	0.000	0.000	0.000	0.000
192	X	192	THR	0	-0.069	-0.047	33.093	0.002	0.002	0.000	0.000	0.000	0.000
193	X	193	LEU	0	-0.021	-0.004	28.126	0.003	0.003	0.000	0.000	0.000	0.000
194	X	194	THR	0	-0.039	0.009	27.932	-0.001	-0.001	0.000	0.000	0.000	0.000
195	X	195	GLU	-1	-0.919	-0.947	29.241	-0.030	-0.030	0.000	0.000	0.000	0.000
196	X	196	THR	0	-0.171	-0.123	29.128	0.002	0.002	0.000	0.000	0.000	0.000
197	X	197	ILE	0	-0.046	-0.005	23.623	0.004	0.004	0.000	0.000	0.000	0.000
198	X	198	LYS	1	0.909	0.941	25.730	0.008	0.008	0.000	0.000	0.000	0.000
199	X	199	THR	0	0.016	-0.016	24.958	-0.002	-0.002	0.000	0.000	0.000	0.000
200	X	200	GLU	-1	-0.909	-0.955	22.073	-0.005	-0.005	0.000	0.000	0.000	0.000
201	X	201	GLU	-1	-0.817	-0.927	21.219	-0.026	-0.026	0.000	0.000	0.000	0.000
202	X	202	LEU	0	0.003	-0.001	20.202	-0.008	-0.008	0.000	0.000	0.000	0.000
203	X	203	LEU	0	-0.076	-0.025	20.575	-0.015	-0.015	0.000	0.000	0.000	0.000
204	X	204	THR	0	-0.022	0.005	17.796	-0.008	-0.008	0.000	0.000	0.000	0.000
205	X	205	LEU	0	-0.050	-0.011	16.011	0.009	0.009	0.000	0.000	0.000	0.000
206	X	206	PRO	0	0.019	0.019	12.167	-0.025	-0.025	0.000	0.000	0.000	0.000
207	X	207	ALA	0	0.094	0.053	14.307	0.012	0.012	0.000	0.000	0.000	0.000
208	X	208	ASN	0	0.062	0.013	12.372	-0.008	-0.008	0.000	0.000	0.000	0.000
209	X	209	GLU	-1	-0.884	-0.924	14.940	0.010	0.010	0.000	0.000	0.000	0.000
210	X	210	VAL	0	-0.017	0.000	16.223	0.022	0.022	0.000	0.000	0.000	0.000
211	X	211	LEU	0	-0.003	-0.011	18.735	0.010	0.010	0.000	0.000	0.000	0.000
212	X	212	TRP	0	-0.022	0.002	18.105	0.018	0.018	0.000	0.000	0.000	0.000
213	X	213	ARG	1	0.797	0.863	18.495	0.015	0.015	0.000	0.000	0.000	0.000
214	X	214	LEU	0	-0.040	0.005	21.767	0.008	0.008	0.000	0.000	0.000	0.000
215	X	215	TYR	0	0.051	-0.005	23.483	0.004	0.004	0.000	0.000	0.000	0.000
216	X	216	HIS	1	0.846	0.927	22.338	0.035	0.035	0.000	0.000	0.000	0.000
217	X	217	GLU	-1	-1.031	-1.003	23.508	-0.021	-0.021	0.000	0.000	0.000	0.000
218	X	218	GLU	-1	-0.894	-0.954	25.724	-0.047	-0.047	0.000	0.000	0.000	0.000
219	X	219	GLU	-1	-1.017	-0.983	25.358	-0.085	-0.085	0.000	0.000	0.000	0.000
220	X	220	VAL	0	-0.004	-0.023	22.148	-0.002	-0.002	0.000	0.000	0.000	0.000
221	X	221	THR	0	-0.077	-0.074	23.164	-0.011	-0.011	0.000	0.000	0.000	0.000
222	X	222	VAL	0	-0.039	-0.032	17.910	0.004	0.004	0.000	0.000	0.000	0.000
223	X	223	TYR	0	-0.054	-0.024	20.017	-0.011	-0.011	0.000	0.000	0.000	0.000
224	X	224	ASP	-1	-0.922	-0.976	17.478	-0.330	-0.330	0.000	0.000	0.000	0.000
225	X	225	PRO	0	-0.073	-0.020	15.049	0.031	0.031	0.000	0.000	0.000	0.000
226	X	226	GLN	0	0.067	0.022	18.330	0.009	0.009	0.000	0.000	0.000	0.000
227	X	227	ASP	-1	-0.858	-0.922	17.296	-0.311	-0.311	0.000	0.000	0.000	0.000
228	X	228	VAL	0	-0.046	-0.017	19.659	0.025	0.025	0.000	0.000	0.000	0.000
229	X	229	GLU	-1	-0.878	-0.940	20.967	-0.190	-0.190	0.000	0.000	0.000	0.000
230	X	230	PHE	0	0.014	0.019	23.176	0.013	0.013	0.000	0.000	0.000	0.000
231	X	231	LYS	1	0.971	0.988	25.975	0.089	0.089	0.000	0.000	0.000	0.000
232	X	232	CYS	0	-0.107	-0.079	28.737	0.008	0.008	0.000	0.000	0.000	0.000
233	X	233	NME	0	0.039	0.048	30.318	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:1:ACE )