FMO DATABASE

FMODB ID: ZVVNN

Calculation Name: 4HA7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HA7

Chain ID: A

ChEMBL ID:

UniProt ID: P33312

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2763936.760373
FMO2-HF: Nuclear repulsion	2675794.101511
FMO2-HF: Total energy	-88142.658862
FMO2-MP2: Total energy	-88400.768311

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:8:GLU)

Summations of interaction energy for fragment #1(A:8:GLU)

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.
-73.762	-68.568	5.598	-4.129	-6.664	0.024

Interaction energy analysis for fragmet #1(A:8:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.973 / q_NPA : -1.008

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	10	LEU	0	0.020	0.008	1.951	-13.213	-10.406	5.219	-3.327	-4.699	0.016
4	A	11	PRO	0	0.008	0.003	2.620	-7.635	-7.015	0.296	-0.120	-0.796	0.001
5	A	12	GLN	0	0.010	-0.002	5.727	-2.236	-2.236	0.000	0.000	0.000	0.000
6	A	13	PHE	0	-0.001	0.007	6.636	-2.308	-2.308	0.000	0.000	0.000	0.000
7	A	14	LEU	0	0.015	-0.012	7.050	-3.004	-3.004	0.000	0.000	0.000	0.000
8	A	15	GLN	0	0.007	0.025	9.661	-1.874	-1.874	0.000	0.000	0.000	0.000
9	A	16	ASN	0	-0.006	-0.022	11.411	-1.568	-1.568	0.000	0.000	0.000	0.000
10	A	17	TYR	0	-0.074	-0.051	12.901	-1.300	-1.300	0.000	0.000	0.000	0.000
11	A	18	LEU	0	0.009	0.021	10.749	-0.367	-0.367	0.000	0.000	0.000	0.000
12	A	19	PRO	0	0.036	0.004	14.933	-0.768	-0.768	0.000	0.000	0.000	0.000
13	A	20	ASN	0	-0.051	-0.027	17.139	-1.233	-1.233	0.000	0.000	0.000	0.000
14	A	21	ALA	0	0.041	0.043	15.824	0.070	0.070	0.000	0.000	0.000	0.000
15	A	22	GLY	0	-0.061	-0.033	17.876	-0.443	-0.443	0.000	0.000	0.000	0.000
16	A	23	GLN	0	-0.086	-0.062	20.246	-1.000	-1.000	0.000	0.000	0.000	0.000
17	A	24	THR	0	0.037	0.012	23.008	0.050	0.050	0.000	0.000	0.000	0.000
18	A	25	GLU	-1	-0.956	-0.946	26.416	9.414	9.414	0.000	0.000	0.000	0.000
19	A	26	ASN	0	0.015	0.010	27.736	0.552	0.552	0.000	0.000	0.000	0.000
20	A	27	THR	0	-0.013	-0.009	27.806	-0.222	-0.222	0.000	0.000	0.000	0.000
21	A	28	ILE	0	0.052	0.017	30.400	0.057	0.057	0.000	0.000	0.000	0.000
22	A	29	VAL	0	-0.021	-0.003	28.080	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	30	PRO	0	-0.036	0.004	25.218	0.175	0.175	0.000	0.000	0.000	0.000
24	A	31	PHE	0	0.024	0.016	18.152	-0.073	-0.073	0.000	0.000	0.000	0.000
25	A	32	VAL	0	0.006	-0.003	22.238	0.277	0.277	0.000	0.000	0.000	0.000
26	A	33	THR	0	-0.025	-0.015	16.643	0.223	0.223	0.000	0.000	0.000	0.000
27	A	34	LEU	0	0.001	0.003	19.288	-0.282	-0.282	0.000	0.000	0.000	0.000
28	A	35	THR	0	-0.062	-0.034	14.941	1.075	1.075	0.000	0.000	0.000	0.000
29	A	36	TYR	0	0.057	0.012	16.730	-0.699	-0.699	0.000	0.000	0.000	0.000
30	A	37	ALA	0	0.004	0.007	14.606	1.051	1.051	0.000	0.000	0.000	0.000
31	A	38	GLN	0	-0.002	-0.003	16.181	-1.576	-1.576	0.000	0.000	0.000	0.000
32	A	39	SER	0	-0.017	-0.009	17.104	1.159	1.159	0.000	0.000	0.000	0.000
33	A	40	LEU	0	0.040	0.007	18.196	-0.076	-0.076	0.000	0.000	0.000	0.000
34	A	41	ASP	-1	-0.806	-0.889	20.534	12.992	12.992	0.000	0.000	0.000	0.000
35	A	42	ALA	0	0.009	0.018	21.794	-0.583	-0.583	0.000	0.000	0.000	0.000
36	A	43	ARG	1	0.823	0.921	22.390	-12.346	-12.346	0.000	0.000	0.000	0.000
37	A	44	VAL	0	0.013	0.015	20.195	0.750	0.750	0.000	0.000	0.000	0.000
38	A	45	SER	0	-0.077	-0.047	21.769	0.149	0.149	0.000	0.000	0.000	0.000
39	A	46	ARG	1	0.973	0.980	21.206	-14.404	-14.404	0.000	0.000	0.000	0.000
40	A	47	GLY	0	0.035	0.036	25.707	-0.459	-0.459	0.000	0.000	0.000	0.000
41	A	57	PRO	0	0.020	-0.012	9.053	-1.512	-1.512	0.000	0.000	0.000	0.000
42	A	58	GLU	-1	-0.863	-0.932	4.997	41.498	41.690	-0.001	-0.004	-0.187	0.000
43	A	59	THR	0	0.039	0.026	5.939	2.331	2.331	0.000	0.000	0.000	0.000
44	A	60	LYS	1	0.950	0.977	8.474	-24.158	-24.158	0.000	0.000	0.000	0.000
45	A	61	THR	0	-0.001	-0.015	5.416	-6.589	-6.589	0.000	0.000	0.000	0.000
46	A	62	MET	0	0.069	0.055	6.376	-1.126	-1.126	0.000	0.000	0.000	0.000
47	A	63	THR	0	-0.002	0.004	7.368	-3.780	-3.780	0.000	0.000	0.000	0.000
48	A	64	HIS	0	-0.054	-0.033	10.261	-2.345	-2.345	0.000	0.000	0.000	0.000
49	A	65	TYR	0	0.125	0.067	7.448	-2.243	-2.243	0.000	0.000	0.000	0.000
50	A	66	LEU	0	-0.001	0.013	9.874	-2.108	-2.108	0.000	0.000	0.000	0.000
51	A	67	ARG	1	0.768	0.855	12.206	-20.797	-20.797	0.000	0.000	0.000	0.000
52	A	68	HIS	0	-0.029	-0.010	12.825	-1.716	-1.716	0.000	0.000	0.000	0.000
53	A	69	HIS	0	-0.060	-0.041	10.654	-1.247	-1.247	0.000	0.000	0.000	0.000
54	A	70	HIS	0	-0.007	-0.011	15.122	-1.198	-1.198	0.000	0.000	0.000	0.000
55	A	71	ASP	-1	-0.776	-0.831	18.557	13.229	13.229	0.000	0.000	0.000	0.000
56	A	72	GLY	0	0.000	0.006	21.818	-0.381	-0.381	0.000	0.000	0.000	0.000
57	A	73	ILE	0	-0.038	-0.010	18.216	0.620	0.620	0.000	0.000	0.000	0.000
58	A	74	LEU	0	-0.002	0.002	21.426	-0.598	-0.598	0.000	0.000	0.000	0.000
59	A	75	VAL	0	-0.001	-0.006	22.321	0.546	0.546	0.000	0.000	0.000	0.000
60	A	76	GLY	0	0.047	0.021	24.890	-0.558	-0.558	0.000	0.000	0.000	0.000
61	A	77	SER	0	0.001	-0.004	27.710	0.233	0.233	0.000	0.000	0.000	0.000
62	A	78	GLY	0	-0.024	-0.022	30.295	-0.116	-0.116	0.000	0.000	0.000	0.000
63	A	79	THR	0	-0.040	-0.033	24.485	0.216	0.216	0.000	0.000	0.000	0.000
64	A	80	VAL	0	0.027	0.010	25.752	0.269	0.269	0.000	0.000	0.000	0.000
65	A	81	LEU	0	-0.065	-0.034	27.220	-0.169	-0.169	0.000	0.000	0.000	0.000
66	A	82	ALA	0	-0.028	0.007	27.175	-0.171	-0.171	0.000	0.000	0.000	0.000
67	A	83	ASP	-1	-0.941	-0.966	22.319	14.277	14.277	0.000	0.000	0.000	0.000
68	A	84	ASN	0	0.071	0.029	25.386	-0.205	-0.205	0.000	0.000	0.000	0.000
69	A	85	PRO	0	-0.007	0.010	21.533	0.301	0.301	0.000	0.000	0.000	0.000
70	A	86	GLY	0	-0.032	-0.041	21.095	-0.362	-0.362	0.000	0.000	0.000	0.000
71	A	87	LEU	0	0.005	-0.017	19.431	-0.260	-0.260	0.000	0.000	0.000	0.000
72	A	88	ASN	0	0.016	0.026	18.851	0.354	0.354	0.000	0.000	0.000	0.000
73	A	89	CYS	0	-0.055	-0.015	13.694	0.705	0.705	0.000	0.000	0.000	0.000
74	A	90	LYS	1	0.908	0.962	9.770	-30.067	-30.067	0.000	0.000	0.000	0.000
75	A	91	TRP	0	-0.015	-0.041	11.046	1.182	1.182	0.000	0.000	0.000	0.000
76	A	92	GLY	0	-0.064	-0.155	7.797	0.779	0.779	0.000	0.000	0.000	0.000
77	A	93	PRO	0	-0.007	0.093	7.411	4.320	4.320	0.000	0.000	0.000	0.000
78	A	94	ASP	-1	-0.777	-0.859	7.297	28.783	28.783	0.000	0.000	0.000	0.000
79	A	95	PRO	0	-0.074	-0.033	10.208	-1.796	-1.796	0.000	0.000	0.000	0.000
80	A	96	ALA	0	0.036	0.004	13.623	0.028	0.028	0.000	0.000	0.000	0.000
81	A	97	ALA	0	0.043	0.018	16.845	-0.542	-0.542	0.000	0.000	0.000	0.000
82	A	98	ASN	0	-0.091	-0.029	19.500	-0.559	-0.559	0.000	0.000	0.000	0.000
83	A	99	SER	0	0.023	0.006	18.716	0.511	0.511	0.000	0.000	0.000	0.000
84	A	100	PRO	0	0.011	0.016	17.968	-0.855	-0.855	0.000	0.000	0.000	0.000
85	A	101	ARG	1	0.793	0.858	20.914	-10.709	-10.709	0.000	0.000	0.000	0.000
86	A	102	PRO	0	0.001	-0.004	23.489	0.210	0.210	0.000	0.000	0.000	0.000
87	A	103	ILE	0	0.021	0.029	24.713	-0.557	-0.557	0.000	0.000	0.000	0.000
88	A	104	ILE	0	-0.001	0.000	26.389	0.343	0.343	0.000	0.000	0.000	0.000
89	A	105	ILE	0	-0.008	-0.002	28.709	-0.411	-0.411	0.000	0.000	0.000	0.000
90	A	106	ASP	-1	-0.770	-0.907	31.016	9.262	9.262	0.000	0.000	0.000	0.000
91	A	107	THR	0	0.038	0.026	34.060	-0.223	-0.223	0.000	0.000	0.000	0.000
92	A	108	LYS	1	0.904	0.947	36.892	-8.455	-8.455	0.000	0.000	0.000	0.000
93	A	109	GLN	0	0.009	0.032	37.495	-0.216	-0.216	0.000	0.000	0.000	0.000
94	A	110	LYS	1	0.894	0.940	35.638	-8.918	-8.918	0.000	0.000	0.000	0.000
95	A	111	TRP	0	-0.037	-0.026	29.383	0.001	0.001	0.000	0.000	0.000	0.000
96	A	112	ARG	1	0.863	0.940	33.952	-8.592	-8.592	0.000	0.000	0.000	0.000
97	A	113	PHE	0	0.015	0.003	29.243	0.343	0.343	0.000	0.000	0.000	0.000
98	A	114	ASP	-1	-0.953	-0.971	32.624	8.789	8.789	0.000	0.000	0.000	0.000
99	A	115	GLY	0	0.035	0.010	33.992	-0.049	-0.049	0.000	0.000	0.000	0.000
100	A	116	SER	0	-0.077	-0.038	29.204	0.395	0.395	0.000	0.000	0.000	0.000
101	A	117	LYS	1	0.969	0.978	21.375	-14.219	-14.219	0.000	0.000	0.000	0.000
102	A	118	MET	0	0.024	0.017	25.156	0.070	0.070	0.000	0.000	0.000	0.000
103	A	119	GLN	0	0.045	0.035	26.609	0.095	0.095	0.000	0.000	0.000	0.000
104	A	120	GLU	-1	-0.896	-0.958	27.304	11.347	11.347	0.000	0.000	0.000	0.000
105	A	121	LEU	0	-0.074	-0.044	21.852	0.103	0.103	0.000	0.000	0.000	0.000
106	A	122	PHE	0	-0.023	0.013	25.779	0.029	0.029	0.000	0.000	0.000	0.000
107	A	123	ILE	0	0.029	0.020	28.098	-0.149	-0.149	0.000	0.000	0.000	0.000
108	A	124	LYS	1	0.847	0.929	25.856	-12.108	-12.108	0.000	0.000	0.000	0.000
109	A	125	ARG	1	0.925	0.961	26.607	-9.774	-9.774	0.000	0.000	0.000	0.000
110	A	126	GLN	0	-0.009	-0.005	22.105	0.630	0.630	0.000	0.000	0.000	0.000
111	A	127	GLY	0	-0.016	-0.009	21.849	0.862	0.862	0.000	0.000	0.000	0.000
112	A	128	LYS	1	0.878	0.944	23.000	-13.872	-13.872	0.000	0.000	0.000	0.000
113	A	129	PRO	0	0.041	0.040	26.055	0.188	0.188	0.000	0.000	0.000	0.000
114	A	130	PRO	0	0.030	0.014	27.980	0.248	0.248	0.000	0.000	0.000	0.000
115	A	131	ILE	0	0.000	0.011	28.590	-0.338	-0.338	0.000	0.000	0.000	0.000
116	A	132	VAL	0	-0.031	-0.021	29.980	0.322	0.322	0.000	0.000	0.000	0.000
117	A	133	VAL	0	0.024	0.013	31.029	-0.270	-0.270	0.000	0.000	0.000	0.000
118	A	134	VAL	0	-0.030	-0.015	33.654	0.030	0.030	0.000	0.000	0.000	0.000
119	A	135	THR	0	0.011	-0.010	37.163	0.101	0.101	0.000	0.000	0.000	0.000
120	A	136	SER	0	-0.044	-0.019	39.734	-0.134	-0.134	0.000	0.000	0.000	0.000
121	A	137	GLU	-1	-0.861	-0.937	41.594	7.347	7.347	0.000	0.000	0.000	0.000
122	A	138	PRO	0	-0.040	-0.013	39.765	0.018	0.018	0.000	0.000	0.000	0.000
123	A	139	ILE	0	-0.018	-0.013	41.734	-0.158	-0.158	0.000	0.000	0.000	0.000
124	A	140	ILE	0	-0.036	-0.018	40.995	-0.166	-0.166	0.000	0.000	0.000	0.000
125	A	141	LYS	1	0.935	0.974	39.822	-7.189	-7.189	0.000	0.000	0.000	0.000
126	A	142	GLU	-1	-0.742	-0.882	36.001	8.780	8.780	0.000	0.000	0.000	0.000
127	A	143	GLN	0	0.006	-0.018	37.803	0.091	0.091	0.000	0.000	0.000	0.000
128	A	144	HIS	0	-0.010	-0.014	33.923	0.265	0.265	0.000	0.000	0.000	0.000
129	A	145	VAL	0	-0.035	0.002	33.165	0.376	0.376	0.000	0.000	0.000	0.000
130	A	146	ASP	-1	-0.816	-0.871	32.899	9.114	9.114	0.000	0.000	0.000	0.000
131	A	147	TYR	0	-0.009	-0.014	33.972	0.148	0.148	0.000	0.000	0.000	0.000
132	A	148	ALA	0	0.047	0.028	33.927	-0.123	-0.123	0.000	0.000	0.000	0.000
133	A	149	ILE	0	-0.007	-0.006	35.837	0.085	0.085	0.000	0.000	0.000	0.000
134	A	150	CYS	0	-0.028	0.008	35.726	0.002	0.002	0.000	0.000	0.000	0.000
135	A	151	PRO	0	0.015	0.003	37.863	-0.090	-0.090	0.000	0.000	0.000	0.000
136	A	152	ILE	0	0.020	0.003	38.870	0.257	0.257	0.000	0.000	0.000	0.000
137	A	153	ASN	0	0.003	0.002	38.494	-0.249	-0.249	0.000	0.000	0.000	0.000
138	A	154	ASP	-1	-0.875	-0.950	40.537	7.082	7.082	0.000	0.000	0.000	0.000
139	A	155	THR	0	-0.066	-0.011	41.500	-0.145	-0.145	0.000	0.000	0.000	0.000
140	A	156	THR	0	-0.016	0.001	37.468	-0.065	-0.065	0.000	0.000	0.000	0.000
141	A	157	LYS	1	0.948	0.976	39.657	-8.077	-8.077	0.000	0.000	0.000	0.000
142	A	158	LEU	0	-0.070	-0.046	35.233	0.030	0.030	0.000	0.000	0.000	0.000
143	A	159	VAL	0	0.036	0.006	33.159	-0.150	-0.150	0.000	0.000	0.000	0.000
144	A	160	ASP	-1	-0.862	-0.932	35.422	8.822	8.822	0.000	0.000	0.000	0.000
145	A	161	TRP	0	0.009	-0.022	28.894	0.189	0.189	0.000	0.000	0.000	0.000
146	A	162	LYS	1	0.942	0.982	31.712	-9.369	-9.369	0.000	0.000	0.000	0.000
147	A	163	LYS	1	0.999	0.994	33.054	-8.034	-8.034	0.000	0.000	0.000	0.000
148	A	164	LEU	0	0.038	0.012	30.709	0.000	0.000	0.000	0.000	0.000	0.000
149	A	165	PHE	0	-0.023	-0.026	25.996	0.174	0.174	0.000	0.000	0.000	0.000
150	A	166	GLU	-1	-0.887	-0.946	30.190	9.083	9.083	0.000	0.000	0.000	0.000
151	A	167	ILE	0	0.033	0.027	32.701	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	168	LEU	0	-0.029	-0.019	28.171	0.037	0.037	0.000	0.000	0.000	0.000
153	A	169	LYS	1	0.838	0.917	28.238	-10.397	-10.397	0.000	0.000	0.000	0.000
154	A	170	GLU	-1	-1.004	-1.009	30.356	8.626	8.626	0.000	0.000	0.000	0.000
155	A	171	GLU	-1	-0.951	-0.973	34.019	8.347	8.347	0.000	0.000	0.000	0.000
156	A	172	PHE	0	-0.040	-0.031	30.921	0.051	0.051	0.000	0.000	0.000	0.000
157	A	173	ASN	0	-0.050	-0.014	28.964	0.252	0.252	0.000	0.000	0.000	0.000
158	A	174	ILE	0	-0.031	-0.009	24.823	0.487	0.487	0.000	0.000	0.000	0.000
159	A	175	ARG	1	0.861	0.870	22.448	-12.917	-12.917	0.000	0.000	0.000	0.000
160	A	176	SER	0	0.003	0.000	20.393	0.330	0.330	0.000	0.000	0.000	0.000
161	A	177	VAL	0	-0.029	-0.017	21.809	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	178	MET	0	-0.004	0.029	14.375	0.254	0.254	0.000	0.000	0.000	0.000
163	A	179	VAL	0	-0.031	-0.026	19.606	-0.407	-0.407	0.000	0.000	0.000	0.000
164	A	180	GLU	-1	-0.717	-0.844	16.660	19.112	19.112	0.000	0.000	0.000	0.000
165	A	181	GLY	0	0.006	0.000	19.854	0.167	0.167	0.000	0.000	0.000	0.000
166	A	182	GLY	0	0.015	0.000	22.785	-0.596	-0.596	0.000	0.000	0.000	0.000
167	A	183	ALA	0	0.065	0.045	25.294	0.202	0.202	0.000	0.000	0.000	0.000
168	A	184	ASN	0	0.013	-0.006	26.206	-0.299	-0.299	0.000	0.000	0.000	0.000
169	A	185	VAL	0	-0.004	0.009	25.801	-0.292	-0.292	0.000	0.000	0.000	0.000
170	A	186	ILE	0	0.021	0.012	21.982	-0.174	-0.174	0.000	0.000	0.000	0.000
171	A	187	ASN	0	0.030	-0.008	25.352	0.211	0.211	0.000	0.000	0.000	0.000
172	A	188	GLN	0	-0.017	0.006	28.339	-0.463	-0.463	0.000	0.000	0.000	0.000
173	A	189	LEU	0	0.033	0.006	25.333	-0.163	-0.163	0.000	0.000	0.000	0.000
174	A	190	LEU	0	0.017	0.014	23.152	0.077	0.077	0.000	0.000	0.000	0.000
175	A	191	LEU	0	-0.033	-0.019	26.599	-0.057	-0.057	0.000	0.000	0.000	0.000
176	A	192	ARG	1	0.776	0.858	28.462	-10.134	-10.134	0.000	0.000	0.000	0.000
177	A	193	SER	0	0.046	0.022	27.290	0.217	0.217	0.000	0.000	0.000	0.000
178	A	194	ASP	-1	-0.840	-0.879	28.115	10.020	10.020	0.000	0.000	0.000	0.000
179	A	195	ILE	0	-0.089	-0.048	26.698	-0.122	-0.122	0.000	0.000	0.000	0.000
180	A	196	VAL	0	-0.005	0.005	22.072	0.312	0.312	0.000	0.000	0.000	0.000
181	A	197	ASN	0	-0.006	0.013	21.304	-0.324	-0.324	0.000	0.000	0.000	0.000
182	A	198	SER	0	-0.052	-0.046	16.830	-0.050	-0.050	0.000	0.000	0.000	0.000
183	A	199	LEU	0	-0.015	0.012	18.399	-0.295	-0.295	0.000	0.000	0.000	0.000
184	A	200	ILE	0	0.021	0.000	12.144	0.621	0.621	0.000	0.000	0.000	0.000
185	A	201	ILE	0	0.005	0.010	14.913	-0.157	-0.157	0.000	0.000	0.000	0.000
186	A	202	THR	0	0.007	0.007	10.920	2.274	2.274	0.000	0.000	0.000	0.000
187	A	203	ILE	0	-0.047	-0.025	13.063	-1.902	-1.902	0.000	0.000	0.000	0.000
188	A	204	GLY	0	0.052	0.030	13.593	1.439	1.439	0.000	0.000	0.000	0.000
189	A	205	SER	0	-0.043	-0.049	14.364	-1.686	-1.686	0.000	0.000	0.000	0.000
190	A	206	THR	0	-0.037	-0.021	16.630	-0.810	-0.810	0.000	0.000	0.000	0.000
191	A	207	PHE	0	0.011	0.007	19.659	0.117	0.117	0.000	0.000	0.000	0.000
192	A	208	LEU	0	-0.050	-0.033	21.203	-0.107	-0.107	0.000	0.000	0.000	0.000
193	A	209	GLY	0	0.008	0.016	24.289	-0.460	-0.460	0.000	0.000	0.000	0.000
194	A	210	SER	0	-0.011	-0.028	27.772	0.140	0.140	0.000	0.000	0.000	0.000
195	A	211	SER	0	-0.001	-0.001	30.144	-0.081	-0.081	0.000	0.000	0.000	0.000
196	A	212	GLY	0	0.001	0.009	27.072	-0.086	-0.086	0.000	0.000	0.000	0.000
197	A	213	THR	0	-0.053	-0.030	26.399	-0.268	-0.268	0.000	0.000	0.000	0.000
198	A	214	GLU	-1	-0.851	-0.939	25.698	11.606	11.606	0.000	0.000	0.000	0.000
199	A	215	VAL	0	-0.060	-0.025	21.996	-0.236	-0.236	0.000	0.000	0.000	0.000
200	A	216	SER	0	0.012	-0.001	25.132	0.334	0.334	0.000	0.000	0.000	0.000
201	A	217	PRO	0	-0.040	0.004	26.669	-0.295	-0.295	0.000	0.000	0.000	0.000
202	A	218	PRO	0	-0.001	-0.007	29.581	-0.132	-0.132	0.000	0.000	0.000	0.000
203	A	219	GLN	0	-0.027	-0.013	32.223	-0.417	-0.417	0.000	0.000	0.000	0.000
204	A	220	THR	0	-0.013	-0.005	30.702	0.345	0.345	0.000	0.000	0.000	0.000
205	A	221	VAL	0	0.061	0.025	26.229	-0.139	-0.139	0.000	0.000	0.000	0.000
206	A	222	ASN	0	-0.021	0.003	27.081	0.405	0.405	0.000	0.000	0.000	0.000
207	A	223	LEU	0	0.032	0.004	20.896	0.080	0.080	0.000	0.000	0.000	0.000
208	A	224	LYS	1	0.934	0.958	22.829	-12.357	-12.357	0.000	0.000	0.000	0.000
209	A	225	ASP	-1	-0.827	-0.915	19.634	14.173	14.173	0.000	0.000	0.000	0.000
210	A	226	MET	0	-0.040	0.016	17.732	0.641	0.641	0.000	0.000	0.000	0.000
211	A	227	SER	0	0.013	0.004	13.056	0.337	0.337	0.000	0.000	0.000	0.000
212	A	228	TRP	0	-0.010	-0.016	12.808	0.585	0.585	0.000	0.000	0.000	0.000
213	A	229	TRP	0	0.001	0.015	3.108	-6.837	-5.262	0.084	-0.678	-0.982	0.007
214	A	230	LYS	1	0.937	0.952	8.355	-29.277	-29.277	0.000	0.000	0.000	0.000
215	A	231	GLY	0	0.055	0.034	6.356	4.658	4.658	0.000	0.000	0.000	0.000
216	A	232	ILE	0	-0.043	-0.030	7.115	-4.303	-4.303	0.000	0.000	0.000	0.000
217	A	233	THR	0	-0.004	-0.006	9.553	-2.314	-2.314	0.000	0.000	0.000	0.000
218	A	234	ASP	-1	-0.840	-0.902	9.231	26.340	26.340	0.000	0.000	0.000	0.000
219	A	235	VAL	0	-0.028	-0.001	9.783	1.884	1.884	0.000	0.000	0.000	0.000
220	A	236	VAL	0	-0.005	-0.016	8.630	-0.635	-0.635	0.000	0.000	0.000	0.000
221	A	237	LEU	0	-0.025	-0.009	11.159	-0.140	-0.140	0.000	0.000	0.000	0.000
222	A	238	CYS	0	-0.006	0.018	11.381	0.042	0.042	0.000	0.000	0.000	0.000
223	A	239	ALA	0	0.005	-0.007	14.578	-0.730	-0.730	0.000	0.000	0.000	0.000
224	A	240	ARG	1	0.885	0.938	18.158	-15.287	-15.287	0.000	0.000	0.000	0.000
225	A	241	LEU	0	0.042	0.023	21.275	-0.129	-0.129	0.000	0.000	0.000	0.000
226	A	242	ALA	0	-0.051	-0.019	24.698	-0.389	-0.389	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLU)